From 14347cf4e8ffec35dabd1fed2966ffc71893fbcf Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Mon, 31 Jul 2023 16:08:53 +0000 Subject: [PATCH] Install RMGPY ENV --- .github/workflows/cont_int.yml | 2 + autotst/common.py | 2 + autotst/data/base_test.py | 6 +- .../log-files/CC+[O]O_[CH2]C+OO_forward_0.log | 10713 -- .../CC+[O]O_[CH2]C+OO_forward_center_0.log | 3668 - .../CC+[O]O_[CH2]C+OO_forward_shell_0.log | 25310 ----- .../log-files/CC+[O]O_[CH2]C+OO_reverse_0.log | 88650 ---------------- .../CC+[O]O_[CH2]C+OO_reverse_center_0.log | 12999 --- .../CC+[O]O_[CH2]C+OO_reverse_shell_0.log | 6964 -- test/bin/log-files/CC_0.log | 4861 - test/bin/log-files/C[CH2]_0.log | 8480 -- test/bin/log-files/C_fod.log | 722 - test/bin/log-files/OO_0.log | 4954 - .../[CH3]+CC(F)(F)F_C+[CH2]C(F)(F)F.log | 17946 ---- test/bin/log-files/[O]O_0.log | 3400 - 15 files changed, 7 insertions(+), 188670 deletions(-) delete mode 100644 test/bin/log-files/CC+[O]O_[CH2]C+OO_forward_0.log delete mode 100644 test/bin/log-files/CC+[O]O_[CH2]C+OO_forward_center_0.log delete mode 100644 test/bin/log-files/CC+[O]O_[CH2]C+OO_forward_shell_0.log delete mode 100644 test/bin/log-files/CC+[O]O_[CH2]C+OO_reverse_0.log delete mode 100644 test/bin/log-files/CC+[O]O_[CH2]C+OO_reverse_center_0.log delete mode 100644 test/bin/log-files/CC+[O]O_[CH2]C+OO_reverse_shell_0.log delete mode 100644 test/bin/log-files/CC_0.log delete mode 100644 test/bin/log-files/C[CH2]_0.log delete mode 100644 test/bin/log-files/C_fod.log delete mode 100644 test/bin/log-files/OO_0.log delete mode 100644 test/bin/log-files/[CH3]+CC(F)(F)F_C+[CH2]C(F)(F)F.log delete mode 100644 test/bin/log-files/[O]O_0.log diff --git a/.github/workflows/cont_int.yml b/.github/workflows/cont_int.yml index 95a45801..c90399bd 100644 --- a/.github/workflows/cont_int.yml +++ b/.github/workflows/cont_int.yml @@ -77,6 +77,8 @@ jobs: echo 'export PATH=$PATH:'"$(pwd)" >> $GITHUB_ENV echo 'export PYTHONPATH=$PYTHONPATH:'"$(pwd)" >> ~/.bashrc echo 'export PATH=$PATH:'"$(pwd)" >> ~/.bashrc + export PYTHONPATH=$PYTHONPATH:$(pwd) + export PATH=$PATH:$(pwd) echo $(pwd) make cd .. diff --git a/autotst/common.py b/autotst/common.py index c7218ab3..d2edd623 100644 --- a/autotst/common.py +++ b/autotst/common.py @@ -12,6 +12,8 @@ # Absolute path to the AutoTST directory AUTOTST_PATH = os.path.dirname(os.path.abspath(__file__)) +# Absolute path to the AutoTST database directory - One directory above AUTOTST_PATH +AUTOTST_DATABASE_PATH = os.path.abspath(os.path.join(AUTOTST_PATH, os.pardir)) # Abolsute path to RMG-Py directory RMG_PY_PATH = os.path.abspath(os.path.dirname(os.path.dirname(rmgpy.__file__))) # Absolute path to the RMG-database directory diff --git a/autotst/data/base_test.py b/autotst/data/base_test.py index ede98a29..76700949 100644 --- a/autotst/data/base_test.py +++ b/autotst/data/base_test.py @@ -34,7 +34,7 @@ import logging import numpy as np import autotst -from autotst.common import AUTOTST_PATH +from autotst.common import AUTOTST_PATH, AUTOTST_DATABASE_PATH from autotst.reaction import Reaction from autotst.data.base import QMData, DistanceData, TransitionStates, TransitionStateDepository, TSGroups import rmgpy @@ -156,7 +156,7 @@ def setUp(self): self.settings = { "file_path": os.path.join( - os.path.join(AUTOTST_PATH, "test", "database", "H_Abstraction", "TS_training", "reactions.py") + os.path.join(AUTOTST_DATABASE_PATH, "database", "H_Abstraction", "TS_training", "reactions.py") ), "local_context": {"DistanceData":DistanceData}, "global_context": {'__builtins__': None} @@ -178,7 +178,7 @@ def setUp(self): self.settings = { "file_path": os.path.join( - os.path.join(AUTOTST_PATH, "database", "H_Abstraction", "TS_training", "TS_groups.py") + os.path.join(AUTOTST_DATABASE_PATH, "database", "H_Abstraction", "TS_groups.py") ), "local_context": {"DistanceData":DistanceData}, "global_context": {'__builtins__': None} diff --git a/test/bin/log-files/CC+[O]O_[CH2]C+OO_forward_0.log b/test/bin/log-files/CC+[O]O_[CH2]C+OO_forward_0.log deleted file mode 100644 index 44d83c0d..00000000 --- a/test/bin/log-files/CC+[O]O_[CH2]C+OO_forward_0.log +++ /dev/null @@ -1,10713 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /shared/centos7/gaussian/g16/l1.exe "/scratch/harms.n/gauss_scrdir/Gau-34052.inp" -scrdir="/scratch/harms.n/gauss_scrdir/" - Entering Link 1 = /shared/centos7/gaussian/g16/l1.exe PID= 34053. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, - Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision A.03, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. - - ****************************************** - Gaussian 16: EM64L-G16RevA.03 25-Dec-2016 - 23-May-2019 - ****************************************** - %nprocshared=20 - Will use up to 20 processors via shared memory. - %mem=5GB - ---------------------------------------------------------------------- - #p m062x/cc-pVTZ opt=(ts,calcfc,noeigentest,maxcycles=900) freq scf=(m - axcycle=900) IOP(7/33=1,2/16=3) - ---------------------------------------------------------------------- - 1/5=1,6=900,10=4,11=1,18=20,26=3,38=1/1,3; - 2/9=110,12=2,16=3,17=6,18=5,40=1/2; - 3/5=16,6=1,11=2,25=1,30=1,71=2,74=-55,140=1/1,2,3; - 4//1; - 5/5=2,7=900,38=5/2; - 8/6=4,10=90,11=11/1; - 11/6=1,8=1,9=11,15=111,16=1/1,2,10; - 10/6=1,13=1/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/10=1,18=20,25=1,33=1/1,2,3,16; - 1/5=1,6=900,10=4,11=1,18=20,26=3/3(2); - 2/9=110,16=3/2; - 99//99; - 2/9=110,16=3/2; - 3/5=16,6=1,11=2,25=1,30=1,71=1,74=-55/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=900,38=5/2; - 7/33=1/1,2,3,16; - 1/5=1,6=900,11=1,18=20,26=3/3(-5); - 2/9=110,16=3/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Thu May 23 12:16:29 2019, MaxMem= 671088640 cpu: 19.7 elap: 1.0 - (Enter /shared/centos7/gaussian/g16/l101.exe) - ------------------------------ - Gaussian input prepared by ASE - ------------------------------ - Symbolic Z-matrix: - Charge = 0 Multiplicity = 2 - O 1.48587 -0.54028 0.32718 - O 1.1634 0.44746 -0.59731 - C -1.08384 0.69892 0.36354 - C -1.56542 -0.60429 -0.19812 - H 0.09845 0.80397 -0.20246 - H -0.79354 0.68612 1.41247 - H -1.63306 1.58791 0.07487 - H -2.5153 -0.89399 0.26035 - H -0.84381 -1.39476 -0.00258 - H -1.72147 -0.53667 -1.2733 - H 2.11007 -0.07777 0.89914 - - Add virtual bond connecting atoms H5 and O2 Dist= 2.25D+00. - Add virtual bond connecting atoms H5 and C3 Dist= 2.48D+00. - ITRead= 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 11 NQM= 11 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 16 12 12 1 1 1 1 1 1 - AtmWgt= 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 0 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 11 - IAtWgt= 1 - AtmWgt= 1.0078250 - NucSpn= 1 - AtZEff= -0.0000000 - NQMom= 0.0000000 - NMagM= 2.7928460 - AtZNuc= 1.0000000 - Leave Link 101 at Thu May 23 12:16:29 2019, MaxMem= 671088640 cpu: 4.1 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3908 calculate D2E/DX2 analytically ! - ! R2 R(1,11) 0.9647 calculate D2E/DX2 analytically ! - ! R3 R(2,5) 1.1904 calculate D2E/DX2 analytically ! - ! R4 R(3,4) 1.4986 calculate D2E/DX2 analytically ! - ! R5 R(3,5) 1.315 calculate D2E/DX2 analytically ! - ! R6 R(3,6) 1.0884 calculate D2E/DX2 analytically ! - ! R7 R(3,7) 1.0841 calculate D2E/DX2 analytically ! - ! R8 R(4,8) 1.0938 calculate D2E/DX2 analytically ! - ! R9 R(4,9) 1.088 calculate D2E/DX2 analytically ! - ! R10 R(4,10) 1.0885 calculate D2E/DX2 analytically ! - ! A1 A(2,1,11) 101.7493 calculate D2E/DX2 analytically ! - ! A2 A(1,2,5) 101.5149 calculate D2E/DX2 analytically ! - ! A3 A(4,3,5) 101.3663 calculate D2E/DX2 analytically ! - ! A4 A(4,3,6) 115.8919 calculate D2E/DX2 analytically ! - ! A5 A(4,3,7) 116.7771 calculate D2E/DX2 analytically ! - ! A6 A(5,3,6) 100.1328 calculate D2E/DX2 analytically ! - ! A7 A(5,3,7) 105.9841 calculate D2E/DX2 analytically ! - ! A8 A(6,3,7) 113.6642 calculate D2E/DX2 analytically ! - ! A9 A(3,4,8) 110.6284 calculate D2E/DX2 analytically ! - ! A10 A(3,4,9) 110.5679 calculate D2E/DX2 analytically ! - ! A11 A(3,4,10) 111.2375 calculate D2E/DX2 analytically ! - ! A12 A(8,4,9) 107.9516 calculate D2E/DX2 analytically ! - ! A13 A(8,4,10) 107.8163 calculate D2E/DX2 analytically ! - ! A14 A(9,4,10) 108.5248 calculate D2E/DX2 analytically ! - ! A15 A(2,5,3) 157.3923 calculate D2E/DX2 analytically ! - ! D1 D(11,1,2,5) -101.9077 calculate D2E/DX2 analytically ! - ! D2 D(1,2,5,3) -32.2227 calculate D2E/DX2 analytically ! - ! D3 D(5,3,4,8) 174.2585 calculate D2E/DX2 analytically ! - ! D4 D(5,3,4,9) 54.7202 calculate D2E/DX2 analytically ! - ! D5 D(5,3,4,10) -65.9369 calculate D2E/DX2 analytically ! - ! D6 D(6,3,4,8) 66.978 calculate D2E/DX2 analytically ! - ! D7 D(6,3,4,9) -52.5603 calculate D2E/DX2 analytically ! - ! D8 D(6,3,4,10) -173.2174 calculate D2E/DX2 analytically ! - ! D9 D(7,3,4,8) -71.1554 calculate D2E/DX2 analytically ! - ! D10 D(7,3,4,9) 169.3062 calculate D2E/DX2 analytically ! - ! D11 D(7,3,4,10) 48.6491 calculate D2E/DX2 analytically ! - ! D12 D(4,3,5,2) -42.1977 calculate D2E/DX2 analytically ! - ! D13 D(6,3,5,2) 77.0374 calculate D2E/DX2 analytically ! - ! D14 D(7,3,5,2) -164.582 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 100 maximum allowed number of steps= 100. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:16:29 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.485871 -0.540276 0.327182 - 2 8 0 1.163404 0.447459 -0.597312 - 3 6 0 -1.083841 0.698915 0.363541 - 4 6 0 -1.565417 -0.604293 -0.198115 - 5 1 0 0.098454 0.803965 -0.202456 - 6 1 0 -0.793535 0.686115 1.412465 - 7 1 0 -1.633064 1.587914 0.074870 - 8 1 0 -2.515300 -0.893993 0.260353 - 9 1 0 -0.843810 -1.394762 -0.002584 - 10 1 0 -1.721465 -0.536670 -1.273297 - 11 1 0 2.110065 -0.077765 0.899135 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.390789 0.000000 - 3 C 2.853127 2.456945 0.000000 - 4 C 3.096836 2.951611 1.498574 0.000000 - 5 H 2.003104 1.190431 1.314994 2.179834 0.000000 - 6 H 2.806700 2.815275 1.088431 2.203389 1.848649 - 7 H 3.784258 3.093978 1.084111 2.210174 1.920844 - 8 H 4.017331 4.008484 2.144080 1.093799 3.151026 - 9 H 2.503259 2.788618 2.138959 1.088021 2.400461 - 10 H 3.584487 3.122168 2.147667 1.088550 2.501221 - 11 H 0.964710 1.846992 3.330335 3.871738 2.457138 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.818574 0.000000 - 8 H 2.605490 2.640569 0.000000 - 9 H 2.516931 3.086305 1.764592 0.000000 - 10 H 3.093473 2.517782 1.763501 1.766723 0.000000 - 11 H 3.045967 4.179104 4.740071 3.357522 4.428394 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.485871 -0.540276 0.327182 - 2 8 0 1.163404 0.447459 -0.597312 - 3 6 0 -1.083841 0.698915 0.363541 - 4 6 0 -1.565417 -0.604293 -0.198115 - 5 1 0 0.098454 0.803965 -0.202456 - 6 1 0 -0.793535 0.686115 1.412465 - 7 1 0 -1.633064 1.587914 0.074870 - 8 1 0 -2.515300 -0.893994 0.260353 - 9 1 0 -0.843809 -1.394762 -0.002584 - 10 1 0 -1.721465 -0.536671 -1.273297 - 11 1 0 2.110065 -0.077764 0.899135 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0184344 3.8340731 3.5347764 - Leave Link 202 at Thu May 23 12:16:29 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.7896640272 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:16:29 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.61D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:16:29 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:16:30 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.614442407390 - JPrj=0 DoOrth=F DoCkMO=F. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Leave Link 401 at Thu May 23 12:16:30 2019, MaxMem= 671088640 cpu: 15.2 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.514956852121 - DIIS: error= 3.11D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.514956852121 IErMin= 1 ErrMin= 3.11D-02 - ErrMax= 3.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-01 BMatP= 7.25D-01 - IDIUse=3 WtCom= 6.89D-01 WtEn= 3.11D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.346 Goal= None Shift= 0.000 - Gap= 0.338 Goal= None Shift= 0.000 - GapD= 0.338 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=2.21D-03 MaxDP=8.64D-02 OVMax= 2.52D-01 - - Cycle 2 Pass 0 IDiag 1: - E= -230.594134143498 Delta-E= -0.079177291377 Rises=F Damp=T - DIIS: error= 4.70D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.594134143498 IErMin= 2 ErrMin= 4.70D-03 - ErrMax= 4.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-02 BMatP= 7.25D-01 - IDIUse=3 WtCom= 9.53D-01 WtEn= 4.70D-02 - Coeff-Com: -0.108D+00 0.111D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.103D+00 0.110D+01 - Gap= 0.362 Goal= None Shift= 0.000 - Gap= 0.362 Goal= None Shift= 0.000 - RMSDP=5.29D-04 MaxDP=1.81D-02 DE=-7.92D-02 OVMax= 9.15D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.670305518067 Delta-E= -0.076171374569 Rises=F Damp=F - DIIS: error= 4.79D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.670305518067 IErMin= 2 ErrMin= 4.70D-03 - ErrMax= 4.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-02 BMatP= 6.06D-02 - IDIUse=3 WtCom= 9.52D-01 WtEn= 4.79D-02 - Coeff-Com: -0.820D-01 0.350D+00 0.732D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.781D-01 0.333D+00 0.745D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=2.48D-04 MaxDP=7.73D-03 DE=-7.62D-02 OVMax= 5.84D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.673292009805 Delta-E= -0.002986491738 Rises=F Damp=F - DIIS: error= 2.41D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.673292009805 IErMin= 4 ErrMin= 2.41D-03 - ErrMax= 2.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-03 BMatP= 1.53D-02 - IDIUse=3 WtCom= 9.76D-01 WtEn= 2.41D-02 - Coeff-Com: -0.283D-01 0.664D-01 0.403D+00 0.559D+00 - Coeff-En: 0.000D+00 0.000D+00 0.964D-01 0.904D+00 - Coeff: -0.276D-01 0.648D-01 0.396D+00 0.567D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=1.08D-04 MaxDP=4.31D-03 DE=-2.99D-03 OVMax= 1.26D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.674477070086 Delta-E= -0.001185060281 Rises=F Damp=F - DIIS: error= 5.31D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.674477070086 IErMin= 5 ErrMin= 5.31D-04 - ErrMax= 5.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-04 BMatP= 5.86D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.31D-03 - Coeff-Com: 0.142D-02-0.190D-01 0.595D-01 0.164D+00 0.794D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.141D-02-0.189D-01 0.591D-01 0.163D+00 0.796D+00 - Gap= 0.358 Goal= None Shift= 0.000 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=5.40D-05 MaxDP=1.59D-03 DE=-1.19D-03 OVMax= 1.08D-02 - - Cycle 6 Pass 0 IDiag 1: - E= -230.674649491012 Delta-E= -0.000172420926 Rises=F Damp=F - DIIS: error= 4.66D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.674649491012 IErMin= 6 ErrMin= 4.66D-04 - ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 3.64D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03 - Coeff-Com: 0.929D-02-0.261D-01-0.781D-01-0.107D+00 0.370D+00 0.832D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.924D-02-0.260D-01-0.777D-01-0.106D+00 0.368D+00 0.833D+00 - Gap= 0.359 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=4.13D-05 MaxDP=1.12D-03 DE=-1.72D-04 OVMax= 1.04D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.674731377974 Delta-E= -0.000081886962 Rises=F Damp=F - DIIS: error= 1.64D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.674731377974 IErMin= 7 ErrMin= 1.64D-04 - ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-05 BMatP= 1.44D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 - Coeff-Com: 0.259D-02-0.365D-02-0.385D-01-0.976D-01-0.104D+00 0.350D+00 - Coeff-Com: 0.890D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: 0.259D-02-0.364D-02-0.385D-01-0.974D-01-0.103D+00 0.350D+00 - Coeff: 0.891D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=2.53D-05 MaxDP=5.98D-04 DE=-8.19D-05 OVMax= 5.89D-03 - - Cycle 8 Pass 0 IDiag 1: - E= -230.674752878097 Delta-E= -0.000021500124 Rises=F Damp=F - DIIS: error= 5.05D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.674752878097 IErMin= 8 ErrMin= 5.05D-05 - ErrMax= 5.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 3.55D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.182D-02 0.419D-02 0.236D-01 0.367D-01-0.483D-02-0.188D+00 - Coeff-Com: -0.251D+00 0.138D+01 - Coeff: -0.182D-02 0.419D-02 0.236D-01 0.367D-01-0.483D-02-0.188D+00 - Coeff: -0.251D+00 0.138D+01 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.05D-05 MaxDP=2.55D-04 DE=-2.15D-05 OVMax= 2.99D-03 - - Cycle 9 Pass 0 IDiag 1: - E= -230.674756429366 Delta-E= -0.000003551269 Rises=F Damp=F - DIIS: error= 2.64D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.674756429366 IErMin= 9 ErrMin= 2.64D-05 - ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-07 BMatP= 2.24D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.525D-03 0.918D-03 0.975D-02 0.178D-01 0.134D-01-0.784D-01 - Coeff-Com: -0.180D+00 0.244D+00 0.973D+00 - Coeff: -0.525D-03 0.918D-03 0.975D-02 0.178D-01 0.134D-01-0.784D-01 - Coeff: -0.180D+00 0.244D+00 0.973D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=4.63D-06 MaxDP=1.36D-04 DE=-3.55D-06 OVMax= 1.25D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 10 Pass 1 IDiag 1: - E= -230.674760065884 Delta-E= -0.000003636518 Rises=F Damp=F - DIIS: error= 1.56D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.674760065884 IErMin= 1 ErrMin= 1.56D-05 - ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-07 BMatP= 7.78D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=4.63D-06 MaxDP=1.36D-04 DE=-3.64D-06 OVMax= 4.17D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.674760347927 Delta-E= -0.000000282042 Rises=F Damp=F - DIIS: error= 1.05D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.674760347927 IErMin= 2 ErrMin= 1.05D-05 - ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-08 BMatP= 7.78D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.323D-01 0.968D+00 - Coeff: 0.323D-01 0.968D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.30D-06 MaxDP=3.73D-05 DE=-2.82D-07 OVMax= 2.97D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.674760437512 Delta-E= -0.000000089585 Rises=F Damp=F - DIIS: error= 7.52D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.674760437512 IErMin= 3 ErrMin= 7.52D-06 - ErrMax= 7.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-08 BMatP= 9.66D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.746D-01 0.372D+00 0.703D+00 - Coeff: -0.746D-01 0.372D+00 0.703D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=7.23D-07 MaxDP=3.07D-05 DE=-8.96D-08 OVMax= 1.75D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.674760481221 Delta-E= -0.000000043709 Rises=F Damp=F - DIIS: error= 5.62D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.674760481221 IErMin= 4 ErrMin= 5.62D-06 - ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 5.37D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.352D-01-0.647D+00-0.511D+00 0.212D+01 - Coeff: 0.352D-01-0.647D+00-0.511D+00 0.212D+01 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.61D-06 MaxDP=6.35D-05 DE=-4.37D-08 OVMax= 4.28D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.674760529656 Delta-E= -0.000000048435 Rises=F Damp=F - DIIS: error= 1.58D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.674760529656 IErMin= 5 ErrMin= 1.58D-06 - ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-09 BMatP= 1.51D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.298D-01-0.376D+00-0.358D+00 0.103D+01 0.670D+00 - Coeff: 0.298D-01-0.376D+00-0.358D+00 0.103D+01 0.670D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=3.70D-07 MaxDP=1.81D-05 DE=-4.84D-08 OVMax= 9.06D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.674760533150 Delta-E= -0.000000003494 Rises=F Damp=F - DIIS: error= 7.93D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.674760533150 IErMin= 6 ErrMin= 7.93D-07 - ErrMax= 7.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 3.98D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.405D-02 0.150D-01-0.119D-01-0.166D+00 0.363D+00 0.795D+00 - Coeff: 0.405D-02 0.150D-01-0.119D-01-0.166D+00 0.363D+00 0.795D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.70D-07 MaxDP=6.70D-06 DE=-3.49D-09 OVMax= 4.46D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.674760533764 Delta-E= -0.000000000614 Rises=F Damp=F - DIIS: error= 2.42D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.674760533764 IErMin= 7 ErrMin= 2.42D-07 - ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-11 BMatP= 1.01D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.301D-02 0.543D-01 0.462D-01-0.187D+00 0.265D-01 0.201D+00 - Coeff-Com: 0.862D+00 - Coeff: -0.301D-02 0.543D-01 0.462D-01-0.187D+00 0.265D-01 0.201D+00 - Coeff: 0.862D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=3.83D-08 MaxDP=1.73D-06 DE=-6.14D-10 OVMax= 9.04D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -230.674760533806 Delta-E= -0.000000000041 Rises=F Damp=F - DIIS: error= 1.36D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.674760533806 IErMin= 8 ErrMin= 1.36D-07 - ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 5.98D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.129D-02 0.140D-01 0.146D-01-0.335D-01-0.413D-01-0.576D-01 - Coeff-Com: 0.319D+00 0.787D+00 - Coeff: -0.129D-02 0.140D-01 0.146D-01-0.335D-01-0.413D-01-0.576D-01 - Coeff: 0.319D+00 0.787D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.21D-08 MaxDP=6.64D-07 DE=-4.15D-11 OVMax= 2.55D-06 - - Cycle 18 Pass 1 IDiag 1: - E= -230.674760533809 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 5.28D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.674760533809 IErMin= 9 ErrMin= 5.28D-08 - ErrMax= 5.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 1.45D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.688D-04-0.426D-02-0.192D-02 0.219D-01-0.225D-01-0.703D-01 - Coeff-Com: -0.400D-01 0.329D+00 0.788D+00 - Coeff: -0.688D-04-0.426D-02-0.192D-02 0.219D-01-0.225D-01-0.703D-01 - Coeff: -0.400D-01 0.329D+00 0.788D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=4.59D-09 MaxDP=1.32D-07 DE=-3.35D-12 OVMax= 5.72D-07 - - SCF Done: E(UM062X) = -230.674760534 A.U. after 18 cycles - NFock= 18 Conv=0.46D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294881005840D+02 PE=-8.028618599010D+02 EE= 2.119093347560D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7597, after 0.7500 - Leave Link 502 at Thu May 23 12:17:07 2019, MaxMem= 671088640 cpu: 407.6 elap: 37.1 - (Enter /shared/centos7/gaussian/g16/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 218 - NBasis= 218 NAE= 18 NBE= 17 NFC= 0 NFV= 0 - NROrb= 218 NOA= 18 NOB= 17 NVA= 200 NVB= 201 - - **** Warning!!: The largest alpha MO coefficient is 0.11938500D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.11928385D+02 - - Leave Link 801 at Thu May 23 12:17:08 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l1101.exe) - Using compressed storage, NAtomX= 11. - Will process 12 centers per pass. - Leave Link 1101 at Thu May 23 12:17:08 2019, MaxMem= 671088640 cpu: 5.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Thu May 23 12:17:08 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 11. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 671087712. - G2DrvN: will do 12 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Thu May 23 12:17:56 2019, MaxMem= 671088640 cpu: 956.0 elap: 47.8 - (Enter /shared/centos7/gaussian/g16/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=11111111111 - Direct CPHF calculation. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - 3279 words used for storage of precomputed grid. - Keep R1 and R2 ints in memory in canonical form, NReq=591298472. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - MDV= 671088640 using IRadAn= 1. - Solving linear equations simultaneously, MaxMat= 0. - There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. - 30 vectors produced by pass 0 Test12= 1.95D-14 2.78D-09 XBig12= 1.29D-01 1.34D-01. - AX will form 30 AO Fock derivatives at one time. - 30 vectors produced by pass 1 Test12= 1.95D-14 2.78D-09 XBig12= 1.26D-02 2.67D-02. - 30 vectors produced by pass 2 Test12= 1.95D-14 2.78D-09 XBig12= 8.16D-04 4.93D-03. - 30 vectors produced by pass 3 Test12= 1.95D-14 2.78D-09 XBig12= 2.02D-05 6.51D-04. - 30 vectors produced by pass 4 Test12= 1.95D-14 2.78D-09 XBig12= 2.62D-07 1.04D-04. - 30 vectors produced by pass 5 Test12= 1.95D-14 2.78D-09 XBig12= 3.04D-09 1.31D-05. - 30 vectors produced by pass 6 Test12= 1.95D-14 2.78D-09 XBig12= 2.79D-11 6.70D-07. - 13 vectors produced by pass 7 Test12= 1.95D-14 2.78D-09 XBig12= 2.19D-13 5.15D-08. - 2 vectors produced by pass 8 Test12= 1.95D-14 2.78D-09 XBig12= 1.39D-15 3.63D-09. - InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 - Solved reduced A of dimension 225 with 30 vectors. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Thu May 23 12:18:54 2019, MaxMem= 671088640 cpu: 1167.5 elap: 58.5 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -19.68965 -19.68688 -10.55267 -10.52996 -1.27071 - Alpha occ. eigenvalues -- -0.98966 -0.86856 -0.71412 -0.61498 -0.59705 - Alpha occ. eigenvalues -- -0.53124 -0.52043 -0.48307 -0.45269 -0.42232 - Alpha occ. eigenvalues -- -0.40300 -0.37482 -0.29773 - Alpha virt. eigenvalues -- 0.06210 0.08530 0.11107 0.13148 0.13496 - Alpha virt. eigenvalues -- 0.15239 0.17470 0.21724 0.26095 0.28545 - Alpha virt. eigenvalues -- 0.29670 0.30154 0.31984 0.36689 0.44032 - Alpha virt. eigenvalues -- 0.46518 0.46753 0.48528 0.49583 0.51341 - Alpha virt. eigenvalues -- 0.51939 0.52578 0.54544 0.56316 0.59876 - Alpha virt. eigenvalues -- 0.63172 0.64704 0.67542 0.68964 0.71008 - Alpha virt. eigenvalues -- 0.73348 0.76578 0.80750 0.85491 0.86414 - Alpha virt. eigenvalues -- 0.90041 0.92679 0.96412 0.97546 1.02366 - Alpha virt. eigenvalues -- 1.07178 1.07725 1.09460 1.10282 1.12418 - Alpha virt. eigenvalues -- 1.14652 1.17124 1.18662 1.21650 1.25178 - Alpha virt. eigenvalues -- 1.28361 1.30720 1.32700 1.35594 1.36866 - Alpha virt. eigenvalues -- 1.42508 1.43873 1.46912 1.48592 1.52943 - Alpha virt. eigenvalues -- 1.56458 1.57471 1.62078 1.67542 1.73983 - Alpha virt. eigenvalues -- 1.77110 1.91615 1.92938 2.04942 2.10905 - Alpha virt. eigenvalues -- 2.17539 2.19544 2.23974 2.26775 2.31249 - Alpha virt. eigenvalues -- 2.34853 2.39534 2.43015 2.43795 2.52340 - Alpha virt. eigenvalues -- 2.56149 2.57277 2.62221 2.65270 2.74294 - Alpha virt. eigenvalues -- 2.75525 2.77855 2.84428 2.87731 2.89202 - Alpha virt. eigenvalues -- 2.91495 2.94168 2.96800 3.00257 3.05517 - Alpha virt. eigenvalues -- 3.06833 3.08678 3.09797 3.13490 3.15202 - Alpha virt. eigenvalues -- 3.21290 3.23621 3.25409 3.25580 3.31335 - Alpha virt. eigenvalues -- 3.32199 3.36178 3.39052 3.40444 3.42809 - Alpha virt. eigenvalues -- 3.44116 3.46071 3.50467 3.50568 3.51859 - Alpha virt. eigenvalues -- 3.56941 3.62109 3.67322 3.68633 3.71729 - Alpha virt. eigenvalues -- 3.73581 3.76957 3.77311 3.79608 3.80316 - Alpha virt. eigenvalues -- 3.81696 3.87470 3.89856 3.93848 3.94965 - Alpha virt. eigenvalues -- 3.96226 3.98443 4.02467 4.04272 4.04744 - Alpha virt. eigenvalues -- 4.07439 4.09095 4.10744 4.14432 4.19217 - Alpha virt. eigenvalues -- 4.20843 4.25549 4.26419 4.29659 4.38979 - Alpha virt. eigenvalues -- 4.41463 4.45730 4.48736 4.49860 4.60742 - Alpha virt. eigenvalues -- 4.70157 4.76561 4.77076 4.78796 4.80407 - Alpha virt. eigenvalues -- 4.86700 4.88520 4.90672 4.99418 5.03990 - Alpha virt. eigenvalues -- 5.06992 5.09347 5.14455 5.16707 5.18154 - Alpha virt. eigenvalues -- 5.20644 5.23162 5.29703 5.30161 5.35843 - Alpha virt. eigenvalues -- 5.42197 5.43440 5.53012 5.57863 5.73634 - Alpha virt. eigenvalues -- 5.79342 5.81715 5.85940 5.95616 6.03675 - Alpha virt. eigenvalues -- 6.11670 6.32071 6.36017 6.38287 6.48029 - Alpha virt. eigenvalues -- 6.55397 6.58852 6.61802 6.70137 6.72621 - Alpha virt. eigenvalues -- 6.85655 6.90605 7.14501 7.19233 7.43854 - Alpha virt. eigenvalues -- 7.61615 9.85578 11.23528 12.44336 13.46027 - Beta occ. eigenvalues -- -19.68823 -19.67686 -10.54764 -10.53021 -1.25364 - Beta occ. eigenvalues -- -0.96455 -0.85491 -0.69865 -0.60478 -0.55798 - Beta occ. eigenvalues -- -0.52241 -0.50155 -0.46510 -0.44505 -0.41855 - Beta occ. eigenvalues -- -0.36910 -0.35389 - Beta virt. eigenvalues -- -0.07630 0.06321 0.08454 0.11100 0.13238 - Beta virt. eigenvalues -- 0.13952 0.15391 0.17546 0.22177 0.26762 - Beta virt. eigenvalues -- 0.28565 0.29659 0.30198 0.32424 0.37098 - Beta virt. eigenvalues -- 0.44129 0.47110 0.47350 0.49699 0.50084 - Beta virt. eigenvalues -- 0.52438 0.52527 0.53488 0.55034 0.56754 - Beta virt. eigenvalues -- 0.60415 0.63528 0.64823 0.67850 0.69233 - Beta virt. eigenvalues -- 0.71404 0.73576 0.76692 0.80792 0.85644 - Beta virt. eigenvalues -- 0.86569 0.90120 0.92914 0.96484 0.97714 - Beta virt. eigenvalues -- 1.02960 1.07284 1.08009 1.09593 1.10682 - Beta virt. eigenvalues -- 1.12808 1.14693 1.17733 1.19195 1.21735 - Beta virt. eigenvalues -- 1.25437 1.28755 1.31161 1.33020 1.35794 - Beta virt. eigenvalues -- 1.37443 1.42799 1.43962 1.47394 1.48923 - Beta virt. eigenvalues -- 1.53153 1.57437 1.57818 1.62574 1.68422 - Beta virt. eigenvalues -- 1.75746 1.77544 1.92316 1.93710 2.05112 - Beta virt. eigenvalues -- 2.12168 2.17697 2.19860 2.24818 2.27488 - Beta virt. eigenvalues -- 2.31692 2.35441 2.40518 2.43534 2.44161 - Beta virt. eigenvalues -- 2.53589 2.56889 2.58038 2.62994 2.66000 - Beta virt. eigenvalues -- 2.75532 2.76182 2.78848 2.85366 2.88387 - Beta virt. eigenvalues -- 2.90126 2.92032 2.96036 2.98887 3.00888 - Beta virt. eigenvalues -- 3.06481 3.08187 3.09376 3.10661 3.14770 - Beta virt. eigenvalues -- 3.17564 3.22394 3.24033 3.25750 3.27205 - Beta virt. eigenvalues -- 3.31333 3.32601 3.36179 3.39849 3.40789 - Beta virt. eigenvalues -- 3.42957 3.44829 3.46781 3.50802 3.51501 - Beta virt. eigenvalues -- 3.52056 3.57189 3.62989 3.67638 3.68766 - Beta virt. eigenvalues -- 3.72226 3.73718 3.77538 3.77854 3.79810 - Beta virt. eigenvalues -- 3.80427 3.82052 3.87572 3.90170 3.94016 - Beta virt. eigenvalues -- 3.95524 3.96570 3.98866 4.02987 4.04461 - Beta virt. eigenvalues -- 4.04966 4.07704 4.09856 4.11347 4.14841 - Beta virt. eigenvalues -- 4.19802 4.20855 4.25764 4.27214 4.30521 - Beta virt. eigenvalues -- 4.39676 4.42033 4.46467 4.49647 4.51305 - Beta virt. eigenvalues -- 4.61480 4.71073 4.77174 4.78832 4.79213 - Beta virt. eigenvalues -- 4.80811 4.87521 4.89216 4.92127 5.00049 - Beta virt. eigenvalues -- 5.05063 5.08234 5.10141 5.15054 5.17463 - Beta virt. eigenvalues -- 5.19211 5.21952 5.24009 5.29930 5.30332 - Beta virt. eigenvalues -- 5.37588 5.44407 5.45559 5.55242 5.59969 - Beta virt. eigenvalues -- 5.76675 5.79323 5.82592 5.87465 5.95946 - Beta virt. eigenvalues -- 6.05147 6.12685 6.32669 6.36635 6.38398 - Beta virt. eigenvalues -- 6.48709 6.57340 6.60941 6.62349 6.70756 - Beta virt. eigenvalues -- 6.74809 6.86010 6.92591 7.14503 7.20095 - Beta virt. eigenvalues -- 7.44319 7.61756 9.86541 11.23697 12.45399 - Beta virt. eigenvalues -- 13.46244 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 7.902718 0.052952 0.008219 -0.019727 -0.033434 0.005490 - 2 O 0.052952 8.100712 -0.096493 0.016196 0.180865 -0.001015 - 3 C 0.008219 -0.096493 5.255560 0.282044 0.260050 0.385521 - 4 C -0.019727 0.016196 0.282044 4.949358 -0.023698 -0.041398 - 5 H -0.033434 0.180865 0.260050 -0.023698 0.412148 -0.018434 - 6 H 0.005490 -0.001015 0.385521 -0.041398 -0.018434 0.560305 - 7 H 0.001382 0.000419 0.384772 -0.033081 -0.009955 -0.028442 - 8 H -0.000407 0.000588 -0.037858 0.391699 0.003391 -0.002844 - 9 H 0.018917 -0.007547 -0.037265 0.399219 -0.002679 -0.005053 - 10 H -0.000340 0.002131 -0.037355 0.401363 -0.003562 0.006488 - 11 H 0.308916 -0.029920 -0.003265 0.001644 -0.001836 0.001320 - 7 8 9 10 11 - 1 O 0.001382 -0.000407 0.018917 -0.000340 0.308916 - 2 O 0.000419 0.000588 -0.007547 0.002131 -0.029920 - 3 C 0.384772 -0.037858 -0.037265 -0.037355 -0.003265 - 4 C -0.033081 0.391699 0.399219 0.401363 0.001644 - 5 H -0.009955 0.003391 -0.002679 -0.003562 -0.001836 - 6 H -0.028442 -0.002844 -0.005053 0.006488 0.001320 - 7 H 0.558129 -0.004011 0.006644 -0.004841 -0.000040 - 8 H -0.004011 0.604940 -0.036232 -0.032973 0.000019 - 9 H 0.006644 -0.036232 0.556630 -0.031380 -0.001160 - 10 H -0.004841 -0.032973 -0.031380 0.578280 0.000034 - 11 H -0.000040 0.000019 -0.001160 0.000034 0.453141 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 O 0.063788 -0.044648 0.019581 -0.003338 0.010617 -0.002491 - 2 O -0.044648 0.590049 -0.106801 0.012259 -0.044384 0.004191 - 3 C 0.019581 -0.106801 0.709144 -0.045309 0.068063 -0.005316 - 4 C -0.003338 0.012259 -0.045309 -0.023612 -0.003424 0.004521 - 5 H 0.010617 -0.044384 0.068063 -0.003424 -0.057475 0.001672 - 6 H -0.002491 0.004191 -0.005316 0.004521 0.001672 -0.033109 - 7 H -0.000291 0.002009 -0.001799 0.003519 0.001153 0.003559 - 8 H 0.000410 -0.001046 -0.014942 0.010053 0.000591 -0.001480 - 9 H -0.001583 0.002173 -0.005181 0.005385 -0.000177 0.000546 - 10 H -0.000223 0.001227 -0.005035 0.004225 -0.000338 -0.000020 - 11 H 0.000566 -0.001381 -0.000096 -0.000055 0.000319 -0.000139 - 7 8 9 10 11 - 1 O -0.000291 0.000410 -0.001583 -0.000223 0.000566 - 2 O 0.002009 -0.001046 0.002173 0.001227 -0.001381 - 3 C -0.001799 -0.014942 -0.005181 -0.005035 -0.000096 - 4 C 0.003519 0.010053 0.005385 0.004225 -0.000055 - 5 H 0.001153 0.000591 -0.000177 -0.000338 0.000319 - 6 H 0.003559 -0.001480 0.000546 -0.000020 -0.000139 - 7 H -0.034869 -0.001157 -0.000091 0.000634 -0.000005 - 8 H -0.001157 0.050760 -0.003809 -0.003916 0.000002 - 9 H -0.000091 -0.003809 0.009072 0.001036 -0.000007 - 10 H 0.000634 -0.003916 0.001036 0.007595 -0.000005 - 11 H -0.000005 0.000002 -0.000007 -0.000005 -0.000991 - Mulliken charges and spin densities: - 1 2 - 1 O -0.244685 0.042387 - 2 O -0.218888 0.413650 - 3 C -0.363931 0.612308 - 4 C -0.323622 -0.035775 - 5 H 0.237143 -0.023383 - 6 H 0.138061 -0.028066 - 7 H 0.129023 -0.027339 - 8 H 0.113688 0.035466 - 9 H 0.139908 0.007363 - 10 H 0.122155 0.005179 - 11 H 0.271148 -0.001791 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 O 0.026463 0.040596 - 2 O 0.018254 0.390267 - 3 C -0.096847 0.556904 - 4 C 0.052129 0.012233 - APT charges: - 1 - 1 O -0.577222 - 2 O -0.176455 - 3 C -0.715200 - 4 C -0.975447 - 5 H 0.169717 - 6 H 0.284487 - 7 H 0.414821 - 8 H 0.435160 - 9 H 0.216967 - 10 H 0.330402 - 11 H 0.592771 - Sum of APT charges = -0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 O 0.015549 - 2 O -0.006738 - 3 C -0.015892 - 4 C 0.007082 - Electronic spatial extent (au): = 388.0612 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.5845 Y= 0.7102 Z= 1.6322 Tot= 1.8735 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -23.1028 YY= -26.8034 ZZ= -25.2686 - XY= 0.2886 XZ= 3.7023 YZ= 0.4239 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.9555 YY= -1.7452 ZZ= -0.2104 - XY= 0.2886 XZ= 3.7023 YZ= 0.4239 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 20.0748 YYY= 0.4539 ZZZ= 1.7402 XYY= 1.4361 - XXY= 0.9600 XXZ= 7.3880 XZZ= 5.9994 YZZ= -0.0430 - YYZ= -0.3939 XYZ= 1.1011 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -299.6937 YYYY= -98.0660 ZZZZ= -60.6269 XXXY= 1.1324 - XXXZ= 16.9685 YYYX= -3.8651 YYYZ= -3.0942 ZZZX= 6.5979 - ZZZY= -1.4273 XXYY= -72.8370 XXZZ= -59.0023 YYZZ= -27.4910 - XXYZ= -0.9825 YYXZ= 0.9423 ZZXY= -0.4751 - N-N= 1.307896640272D+02 E-N=-8.028618624729D+02 KE= 2.294881005840D+02 - Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 - Approx polarizability: 59.715 -4.281 43.427 -2.440 -2.176 43.260 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 O(17) 0.00240 -1.45457 -0.51903 -0.48519 - 2 O(17) 0.10812 -65.54454 -23.38792 -21.86331 - 3 C(13) 0.16243 182.60391 65.15761 60.91011 - 4 C(13) -0.01482 -16.65530 -5.94302 -5.55561 - 5 H(1) -0.02855 -127.62200 -45.53870 -42.57012 - 6 H(1) -0.00561 -25.05545 -8.94041 -8.35760 - 7 H(1) -0.00452 -20.21651 -7.21375 -6.74350 - 8 H(1) 0.01852 82.77402 29.53583 27.61044 - 9 H(1) 0.00394 17.61879 6.28682 5.87700 - 10 H(1) 0.00259 11.56171 4.12551 3.85657 - 11 H(1) -0.00078 -3.50131 -1.24936 -1.16791 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.219270 -0.127656 -0.091614 - 2 Atom 1.176714 -0.875760 -0.300954 - 3 Atom 0.442325 -0.329726 -0.112600 - 4 Atom 0.016859 -0.003794 -0.013065 - 5 Atom 0.179007 -0.106538 -0.072469 - 6 Atom -0.001630 -0.043898 0.045528 - 7 Atom 0.004653 0.021051 -0.025704 - 8 Atom 0.004767 0.000924 -0.005692 - 9 Atom -0.004072 0.012149 -0.008077 - 10 Atom -0.000007 -0.002141 0.002148 - 11 Atom 0.003589 -0.009860 0.006271 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom -0.142914 -0.176917 0.115064 - 2 Atom -0.541500 -1.255595 0.296985 - 3 Atom 0.099367 -0.422242 -0.056598 - 4 Atom 0.016017 -0.006345 0.000347 - 5 Atom -0.046945 -0.120792 0.013707 - 6 Atom 0.001362 0.011980 -0.002423 - 7 Atom -0.031755 -0.003161 -0.026718 - 8 Atom 0.008486 -0.002991 0.000788 - 9 Atom 0.002457 -0.001373 0.000701 - 10 Atom 0.004864 0.005851 0.007608 - 11 Atom -0.002268 0.015034 0.002156 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.2263 16.374 5.843 5.462 -0.0287 0.7411 -0.6708 - 1 O(17) Bbb -0.1377 9.967 3.556 3.325 0.5362 0.5778 0.6154 - Bcc 0.3640 -26.341 -9.399 -8.786 0.8436 -0.3421 -0.4139 - - Baa -1.0253 74.192 26.474 24.748 0.5187 0.4983 0.6947 - 2 O(17) Bbb -1.0008 72.416 25.840 24.156 -0.0970 0.8416 -0.5313 - Bcc 2.0261 -146.609 -52.314 -48.903 0.8494 -0.2081 -0.4849 - - Baa -0.3444 -46.209 -16.489 -15.414 0.1789 0.8298 0.5286 - 3 C(13) Bbb -0.3387 -45.445 -16.216 -15.159 0.4510 -0.5466 0.7055 - Bcc 0.6830 91.654 32.704 30.573 0.8744 0.1122 -0.4720 - - Baa -0.0165 -2.219 -0.792 -0.740 0.3909 -0.5120 0.7649 - 4 C(13) Bbb -0.0098 -1.315 -0.469 -0.439 -0.2846 0.7231 0.6294 - Bcc 0.0263 3.534 1.261 1.179 0.8753 0.4637 -0.1369 - - Baa -0.1234 -65.832 -23.490 -21.959 0.3917 0.4296 0.8137 - 5 H(1) Bbb -0.1112 -59.325 -21.169 -19.789 -0.0431 0.8919 -0.4501 - Bcc 0.2346 125.156 44.659 41.748 0.9191 -0.1413 -0.3679 - - Baa -0.0440 -23.494 -8.383 -7.837 -0.0413 0.9986 0.0325 - 6 H(1) Bbb -0.0044 -2.352 -0.839 -0.785 0.9718 0.0477 -0.2308 - Bcc 0.0484 25.846 9.223 8.621 0.2321 -0.0221 0.9725 - - Baa -0.0444 -23.670 -8.446 -7.895 0.3747 0.5006 0.7804 - 7 H(1) Bbb -0.0064 -3.435 -1.226 -1.146 0.7569 0.3210 -0.5693 - Bcc 0.0508 27.104 9.671 9.041 -0.5355 0.8039 -0.2586 - - Baa -0.0083 -4.451 -1.588 -1.485 0.4912 -0.5100 0.7061 - 8 H(1) Bbb -0.0034 -1.816 -0.648 -0.606 -0.3750 0.6078 0.6999 - Bcc 0.0117 6.267 2.236 2.091 0.7861 0.6087 -0.1073 - - Baa -0.0086 -4.589 -1.638 -1.531 0.3242 -0.0703 0.9434 - 9 H(1) Bbb -0.0039 -2.094 -0.747 -0.698 0.9349 -0.1285 -0.3308 - Bcc 0.0125 6.683 2.385 2.229 0.1444 0.9892 0.0241 - - Baa -0.0079 -4.230 -1.510 -1.411 -0.0808 0.8175 -0.5703 - 10 H(1) Bbb -0.0046 -2.450 -0.874 -0.817 0.8510 -0.2413 -0.4664 - Bcc 0.0125 6.681 2.384 2.228 0.5189 0.5230 0.6762 - - Baa -0.0131 -7.013 -2.502 -2.339 0.5334 0.6898 -0.4896 - 11 H(1) Bbb -0.0069 -3.671 -1.310 -1.224 -0.5100 0.7240 0.4644 - Bcc 0.0200 10.684 3.812 3.564 0.6748 0.0020 0.7380 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu May 23 12:18:55 2019, MaxMem= 671088640 cpu: 7.3 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.59D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral second derivatives. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 2 MaxDer = 2 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33456309 working-precision words and 3403 shell-pairs - PRISM was handed 33456309 working-precision words and 3403 shell-pairs - PRISM was handed 33456309 working-precision words and 3403 shell-pairs - PRISM was handed 33456309 working-precision words and 3403 shell-pairs - PRISM was handed 33456309 working-precision words and 3403 shell-pairs - PRISM was handed 33456309 working-precision words and 3403 shell-pairs - PRISM was handed 33456309 working-precision words and 3403 shell-pairs - PRISM was handed 33456309 working-precision words and 3403 shell-pairs - PRISM was handed 33456309 working-precision words and 3403 shell-pairs - PRISM was handed 33456309 working-precision words and 3403 shell-pairs - PRISM was handed 33456309 working-precision words and 3403 shell-pairs - PRISM was handed 33456309 working-precision words and 3403 shell-pairs - PRISM was handed 33456309 working-precision words and 3403 shell-pairs - PRISM was handed 33456309 working-precision words and 3403 shell-pairs - PRISM was handed 33456309 working-precision words and 3403 shell-pairs - PRISM was handed 33456309 working-precision words and 3403 shell-pairs - PRISM was handed 33456309 working-precision words and 3403 shell-pairs - PRISM was handed 33456309 working-precision words and 3403 shell-pairs - PRISM was handed 33456309 working-precision words and 3403 shell-pairs - PRISM was handed 33456309 working-precision words and 3403 shell-pairs - IPart= 16 NShTot= 154 NBatch= 23 AvBLen= 6.7 - IPart= 17 NShTot= 154 NBatch= 23 AvBLen= 6.7 - IPart= 0 NShTot= 204 NBatch= 60 AvBLen= 3.4 - IPart= 18 NShTot= 153 NBatch= 23 AvBLen= 6.7 - IPart= 15 NShTot= 157 NBatch= 26 AvBLen= 6.0 - IPart= 19 NShTot= 151 NBatch= 23 AvBLen= 6.6 - IPart= 5 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 1 NShTot= 197 NBatch= 53 AvBLen= 3.7 - IPart= 6 NShTot= 177 NBatch= 34 AvBLen= 5.2 - IPart= 11 NShTot= 162 NBatch= 27 AvBLen= 6.0 - IPart= 8 NShTot= 170 NBatch= 32 AvBLen= 5.3 - IPart= 7 NShTot= 176 NBatch= 33 AvBLen= 5.3 - IPart= 4 NShTot= 180 NBatch= 37 AvBLen= 4.9 - IPart= 9 NShTot= 166 NBatch= 29 AvBLen= 5.7 - IPart= 2 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 10 NShTot= 164 NBatch= 28 AvBLen= 5.9 - IPart= 13 NShTot= 159 NBatch= 27 AvBLen= 5.9 - IPart= 14 NShTot= 159 NBatch= 27 AvBLen= 5.9 - IPart= 3 NShTot= 188 NBatch= 45 AvBLen= 4.2 - IPart= 12 NShTot= 161 NBatch= 27 AvBLen= 6.0 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 2 MaxDer = 2 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 18. - PRISM was handed 33469457 working-precision words and 3282 shell-pairs - PRISM was handed 33469457 working-precision words and 3282 shell-pairs - PRISM was handed 33469457 working-precision words and 3282 shell-pairs - PRISM was handed 33469457 working-precision words and 3282 shell-pairs - PRISM was handed 33469457 working-precision words and 3282 shell-pairs - PRISM was handed 33469457 working-precision words and 3282 shell-pairs - PRISM was handed 33469457 working-precision words and 3282 shell-pairs - PRISM was handed 33469457 working-precision words and 3282 shell-pairs - PRISM was handed 33469457 working-precision words and 3282 shell-pairs - PRISM was handed 33469457 working-precision words and 3282 shell-pairs - PRISM was handed 33469457 working-precision words and 3282 shell-pairs - PRISM was handed 33469457 working-precision words and 3282 shell-pairs - PRISM was handed 33469457 working-precision words and 3282 shell-pairs - PRISM was handed 33469457 working-precision words and 3282 shell-pairs - PRISM was handed 33469457 working-precision words and 3282 shell-pairs - PRISM was handed 33469457 working-precision words and 3282 shell-pairs - PRISM was handed 33469457 working-precision words and 3282 shell-pairs - PRISM was handed 33469457 working-precision words and 3282 shell-pairs - PRISM was handed 33469457 working-precision words and 3282 shell-pairs - PRISM was handed 33469457 working-precision words and 3282 shell-pairs - IPart= 18 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 19 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 15 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 14 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 17 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 16 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 12 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 0 NShTot= 2233 NBatch= 203 AvBLen= 11.0 - IPart= 10 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 13 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 6 NShTot= 1870 NBatch= 170 AvBLen= 11.0 - IPart= 4 NShTot= 1925 NBatch= 175 AvBLen= 11.0 - IPart= 7 NShTot= 1848 NBatch= 168 AvBLen= 11.0 - IPart= 8 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 11 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 1 NShTot= 2167 NBatch= 197 AvBLen= 11.0 - IPart= 5 NShTot= 1881 NBatch= 171 AvBLen= 11.0 - IPart= 9 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 2 NShTot= 2057 NBatch= 187 AvBLen= 11.0 - IPart= 3 NShTot= 2013 NBatch= 183 AvBLen= 11.0 - PrSmSu: NxtVal= 361. - Polarizability after L701: - 1 2 3 - 1 0.000000D+00 - 2 0.000000D+00 0.000000D+00 - 3 0.000000D+00 0.000000D+00 0.000000D+00 - Dipole Derivatives after L701: - 1 2 3 4 5 - 1 -0.952176D+00 -0.284115D+00 -0.820717D+00 -0.494790D-01 -0.160460D+00 - 2 -0.311941D-01 -0.221488D+00 -0.130055D-01 0.133944D+00 -0.300051D+00 - 3 -0.301149D+00 -0.219732D+00 -0.558003D+00 -0.643170D-01 0.252308D-01 - 6 7 8 9 10 - 1 0.131526D+00 -0.353868D+00 0.710787D+00 0.606813D-01 -0.116245D+01 - 2 -0.386852D-02 0.130502D+00 -0.902193D+00 0.145386D-01 0.369948D-01 - 3 -0.179835D+00 -0.238716D+00 -0.174618D-01 -0.889541D+00 0.864454D-01 - 11 12 13 14 15 - 1 -0.599699D+00 -0.217536D+00 0.526734D-01 -0.132786D-01 0.849524D-01 - 2 -0.842275D+00 0.479307D-01 0.189961D-01 0.246737D+00 -0.189688D-01 - 3 0.938042D-01 -0.921618D+00 0.792228D-01 -0.524838D-02 0.209741D+00 - 16 17 18 19 20 - 1 -0.241044D-02 0.607088D-02 -0.273117D+00 0.448567D+00 -0.585719D+00 - 2 0.956163D-01 0.143070D+00 0.230576D+00 -0.340177D+00 0.685733D+00 - 3 0.185040D+00 -0.128164D-01 0.712802D+00 0.124522D-01 0.188156D-01 - 21 22 23 24 25 - 1 0.213029D+00 0.927972D+00 0.274711D+00 -0.401440D+00 -0.290084D-01 - 2 -0.189875D+00 0.267796D+00 0.204418D+00 -0.123939D+00 -0.338410D+00 - 3 0.110162D+00 -0.126346D+00 -0.248507D-01 0.173091D+00 0.501134D-02 - 26 27 28 29 30 - 1 0.195473D+00 -0.290240D-01 0.198887D+00 -0.505660D-02 0.621609D+00 - 2 0.547777D+00 -0.843414D-01 0.290326D-01 0.127646D+00 0.159628D+00 - 3 -0.211776D-01 0.132132D+00 0.814678D-01 -0.373694D-01 0.664673D+00 - 31 32 33 - 1 0.921291D+00 0.461286D+00 0.630036D+00 - 2 -0.310033D-02 0.310626D+00 -0.186751D-01 - 3 0.280888D+00 0.200806D+00 0.546395D+00 - Hessian after L701: - 1 2 3 4 5 - 1 0.824979D+01 - 2 0.761829D+00 0.642294D+01 - 3 -0.327255D+01 0.315528D+01 0.625321D+01 - 4 -0.553410D+01 -0.148960D+01 0.161195D+01 0.460865D+01 - 5 -0.143186D+01 -0.126944D+01 -0.419183D+01 0.202115D+01 0.409010D+01 - 6 0.155478D+01 -0.424012D+01 -0.180165D+01 -0.521527D+00 0.393475D+01 - 7 0.476522D+00 -0.418704D+00 -0.632923D-01 0.244741D+00 -0.126790D+00 - 8 -0.348893D+00 -0.226807D+00 0.518959D-01 -0.153254D-01 -0.892219D-01 - 9 -0.150097D-01 0.240816D-01 -0.396641D+00 -0.852323D-01 0.267042D-01 - 10 0.276067D+00 0.583105D-01 0.555344D-01 0.462565D+00 0.317459D+00 - 11 -0.646369D-01 -0.190255D+00 -0.535173D-02 0.291989D+00 -0.254305D+00 - 12 0.609333D-01 0.774333D-02 -0.193420D+00 -0.197821D+00 -0.659479D-01 - 13 0.399381D-01 0.524483D-01 -0.166478D+00 -0.830507D-01 -0.842858D+00 - 14 0.632316D-01 0.206206D-01 0.131443D+00 -0.964574D+00 -0.240344D+01 - 15 -0.124055D+00 0.953679D-01 0.958631D-02 -0.814160D+00 0.169171D+00 - 16 0.386322D-01 -0.451254D-01 -0.430257D-01 -0.392341D-02 -0.243696D-01 - 17 -0.551344D-01 -0.377729D-01 0.200934D-01 -0.176773D-01 -0.391466D-01 - 18 -0.890373D-01 0.444609D-01 -0.115381D-01 -0.100789D+00 0.331645D-01 - 19 0.347552D-01 -0.477146D-01 0.275597D-02 0.917532D-01 -0.496976D-01 - 20 -0.584144D-01 0.247384D-01 -0.504198D-02 -0.641506D-01 -0.998812D-02 - 21 0.124607D-01 -0.130933D-01 -0.206161D-01 -0.182627D-01 0.609371D-02 - 22 0.396984D-01 0.485824D-02 -0.812281D-02 0.505420D-01 0.168242D-01 - 23 0.103058D-01 -0.130564D-01 -0.430627D-02 0.275119D-01 -0.146743D-01 - 24 -0.618220D-02 0.634636D-04 -0.140362D-01 -0.211467D-01 -0.695393D-02 - 25 0.140142D+00 0.534962D-01 0.490193D-01 -0.217486D-01 0.189692D-01 - 26 0.136911D+00 -0.872245D-01 0.165016D-01 0.675285D-01 0.480285D-01 - 27 0.412608D-01 0.815983D-02 -0.117911D+00 -0.361064D-02 -0.655134D-02 - 28 0.331821D-01 0.835674D-03 0.293862D-01 0.725244D-01 0.350736D-01 - 29 0.151898D-02 -0.214882D-01 -0.994791D-03 0.332252D-01 -0.304062D-01 - 30 0.492954D-01 -0.681919D-03 0.332907D-02 0.686491D-01 0.175786D-01 - 31 -0.379462D+01 0.106936D+01 0.180482D+01 0.112047D+00 0.660981D-01 - 32 0.985139D+00 -0.462226D+01 0.832317D+00 0.109924D+00 -0.275046D-01 - 33 0.178810D+01 0.918737D+00 -0.371032D+01 0.819477D-01 0.838218D-01 - 6 7 8 9 10 - 6 0.458469D+01 - 7 -0.102048D+00 0.970889D+01 - 8 -0.251926D-01 0.191322D-02 0.917500D+01 - 9 -0.172840D+00 -0.378135D+00 -0.869961D+00 0.107955D+02 - 10 -0.158269D+00 -0.443722D+01 0.119951D+01 0.550685D+00 0.108631D+02 - 11 -0.552894D-01 0.108229D+01 -0.160207D+01 0.138335D+01 -0.787650D+00 - 12 -0.324698D+00 0.486883D+00 0.135788D+01 -0.420875D+01 -0.245965D+00 - 13 -0.822973D+00 -0.276439D+00 0.582913D-01 -0.857102D+00 0.256040D-01 - 14 0.194395D+00 0.200756D+00 -0.216045D+01 -0.982556D-01 -0.278429D-02 - 15 -0.241473D+01 -0.895054D+00 -0.323709D-01 -0.173326D+01 -0.198719D-01 - 16 -0.561127D-01 -0.312772D+01 -0.146795D-02 0.548521D+00 0.344990D-01 - 17 0.232688D-01 0.334855D-01 -0.333004D+01 0.877150D-01 -0.529690D-01 - 18 0.866061D-01 0.715622D+00 0.227291D-01 -0.134567D+01 -0.478252D-01 - 19 -0.225357D-01 -0.277223D+01 -0.849315D+00 0.262433D+00 0.538714D-01 - 20 0.114956D-01 -0.801749D+00 -0.172566D+01 -0.482754D+00 -0.253978D-01 - 21 -0.330584D-01 0.226821D+00 -0.435139D+00 -0.305447D+01 0.157388D-01 - 22 -0.212037D-01 0.726464D-01 0.180249D-01 -0.361539D-01 -0.159831D+01 - 23 -0.525509D-02 0.952421D-02 0.142182D-01 -0.613162D-02 0.518811D+00 - 24 -0.104322D-01 -0.426995D-01 -0.162993D-01 0.263212D-01 -0.648480D+00 - 25 0.148246D-01 0.708542D-01 -0.520524D-01 0.673909D-02 -0.253168D+01 - 26 -0.190790D-02 0.831479D-02 -0.404030D-01 -0.132681D-01 -0.123271D+01 - 27 -0.268445D-01 0.180518D-01 -0.222214D-01 0.297999D-01 0.216573D+00 - 28 0.240507D-01 0.195384D-01 -0.127740D-01 -0.130860D-01 -0.320365D+01 - 29 0.616138D-02 -0.271643D-02 -0.508262D-02 -0.578179D-01 -0.139783D-01 - 30 -0.213096D-01 0.133208D-01 -0.322775D-01 0.583253D-01 0.246196D+00 - 31 0.111011D+00 0.204219D-01 0.208366D-02 0.163406D-01 0.551220D-01 - 32 0.157688D+00 0.136735D-01 -0.946925D-02 0.634014D-02 0.213917D-01 - 33 0.134266D+00 0.205303D-01 0.955349D-03 0.168680D-02 0.356837D-01 - 11 12 13 14 15 - 11 0.104106D+02 - 12 -0.626922D+00 0.119991D+02 - 13 0.285947D-01 -0.494501D-02 0.314199D+00 - 14 -0.141359D-01 -0.137384D-01 0.662453D+00 0.452070D+01 - 15 -0.186090D-01 -0.735142D-02 0.179272D+01 -0.214209D+00 0.418857D+01 - 16 -0.246485D-01 -0.226742D-01 0.531744D-02 -0.795871D-02 0.732017D-01 - 17 -0.120788D-02 -0.898862D-01 -0.329698D-02 0.396425D-01 0.788313D-02 - 18 -0.805886D-01 0.312219D-01 0.416131D-01 0.178989D-01 -0.556735D-01 - 19 -0.280953D-01 0.175769D-01 -0.526260D-01 0.415815D-01 0.549267D-02 - 20 -0.320474D-01 -0.197828D-01 0.189201D-01 0.110627D-01 -0.289328D-02 - 21 -0.340947D-01 0.281325D-01 0.229108D-01 -0.142151D-01 0.171908D-01 - 22 0.508110D+00 -0.679731D+00 0.367098D-01 0.278899D-01 -0.111672D-01 - 23 -0.289254D+01 -0.263985D+00 0.250030D-01 0.522487D-02 -0.627577D-02 - 24 -0.246412D+00 -0.275012D+01 -0.129697D-01 -0.612007D-02 -0.810060D-02 - 25 -0.992530D+00 0.195664D+00 -0.157232D-02 -0.166131D-01 0.295027D-02 - 26 -0.213604D+01 -0.299641D+00 -0.437638D-02 -0.167392D-01 0.190883D-02 - 27 -0.267653D+00 -0.334850D+01 0.898487D-03 0.289090D-02 0.443812D-02 - 28 -0.199575D-01 0.370138D+00 -0.252051D-02 -0.643019D-02 -0.485940D-02 - 29 -0.327199D+01 0.874550D-02 -0.291524D-02 -0.143026D-02 -0.404891D-02 - 30 -0.497237D-01 -0.121672D+01 0.271968D-02 -0.131578D-02 0.185579D-02 - 31 0.653252D-02 0.199409D-01 -0.555939D-02 0.244818D-02 -0.519435D-02 - 32 -0.159848D-01 0.553418D-02 0.773594D-02 -0.104887D-02 0.407575D-02 - 33 0.129800D-02 -0.885599D-02 0.360754D-02 0.122634D-02 -0.252389D-02 - 16 17 18 19 20 - 16 0.300246D+01 - 17 0.366722D-01 0.336879D+01 - 18 -0.433446D+00 -0.176799D+00 0.130941D+01 - 19 0.272998D-01 0.597445D-01 -0.101651D+00 0.261808D+01 - 20 0.548467D-01 0.243700D-01 0.112217D+00 0.911803D+00 0.164132D+01 - 21 -0.955573D-01 0.112433D+00 -0.664743D-01 -0.164684D+00 0.393618D+00 - 22 0.708601D-02 0.181312D-02 0.936178D-02 -0.425640D-03 0.330649D-02 - 23 0.481800D-02 0.123068D-02 0.530014D-02 -0.464007D-02 -0.213448D-02 - 24 -0.198465D-03 -0.388374D-03 -0.856799D-03 0.133869D-02 -0.334431D-02 - 25 0.590549D-02 -0.402623D-02 -0.732639D-02 -0.102810D-01 -0.315595D-01 - 26 0.284125D-02 -0.111187D-01 -0.618971D-02 -0.343648D-01 0.766385D-01 - 27 0.210502D-02 -0.136544D-01 -0.104265D-02 -0.140917D-02 -0.180731D-02 - 28 -0.926232D-02 0.941394D-02 0.278521D-01 0.358049D-02 -0.860702D-03 - 29 0.748662D-02 -0.938424D-02 0.301930D-01 -0.897594D-03 -0.566984D-02 - 30 0.260389D-01 0.300127D-01 0.655522D-01 -0.443191D-02 0.298002D-02 - 31 0.197068D-01 -0.802537D-02 -0.143739D-01 0.622394D-02 -0.674450D-02 - 32 -0.309462D-02 -0.535386D-02 -0.238620D-02 0.159590D-02 -0.262914D-02 - 33 0.114812D-02 -0.678000D-03 -0.115335D-01 0.511479D-02 -0.468707D-02 - 21 22 23 24 25 - 21 0.314339D+01 - 22 -0.288570D-02 0.149751D+01 - 23 -0.250925D-02 -0.653093D+00 0.274836D+01 - 24 0.397094D-02 0.591597D+00 0.256163D+00 0.277678D+01 - 25 0.611522D-03 -0.160424D+00 0.802859D-01 0.282446D-01 0.249606D+01 - 26 -0.413674D-02 0.860611D-01 0.838590D-01 -0.203391D-01 0.896628D+00 - 27 -0.179925D-01 0.443845D-01 -0.245589D-01 0.903643D-01 -0.196518D+00 - 28 0.144367D-03 0.478308D-01 -0.209122D-01 0.111470D+00 0.244505D-01 - 29 -0.932376D-02 -0.171296D-01 0.689281D-01 0.441691D-01 0.515560D-01 - 30 -0.204465D-03 0.109361D+00 0.498334D-01 -0.112249D+00 -0.888772D-01 - 31 0.270280D-02 0.712918D-02 0.238522D-02 -0.973118D-03 -0.117092D-01 - 32 0.367224D-03 0.333508D-02 0.582805D-03 -0.538723D-03 -0.415465D-02 - 33 0.136888D-03 0.456038D-02 0.172578D-02 -0.163677D-02 -0.533160D-02 - 26 27 28 29 30 - 26 0.205489D+01 - 27 0.217972D+00 0.343523D+01 - 28 0.709861D-01 -0.119597D+00 0.301031D+01 - 29 0.245842D-01 0.108130D+00 -0.570473D-01 0.325282D+01 - 30 0.106060D+00 -0.474417D-01 -0.429614D+00 -0.125627D+00 0.126383D+01 - 31 0.217850D-02 -0.213875D-02 0.401219D-02 0.897737D-03 0.734246D-02 - 32 0.352802D-02 -0.706358D-03 0.167252D-02 -0.880121D-03 0.316130D-02 - 33 0.304011D-02 -0.101876D-03 0.411550D-02 0.412930D-03 0.503249D-02 - 31 32 33 - 31 0.358723D+01 - 32 -0.113722D+01 0.468102D+01 - 33 -0.193948D+01 -0.100585D+01 0.359385D+01 - Leave Link 701 at Thu May 23 12:18:55 2019, MaxMem= 671088640 cpu: 6.7 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:18:55 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 100147. - Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100147 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-08 IAcrcy= 12. - PrismS was handed 670722906 working-precision words and 3350 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5612925 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33466859 working-precision words and 3350 shell-pairs - Enter PrismC: IPart= 16 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33466859 working-precision words and 3350 shell-pairs - PrismC was handed 33466859 working-precision words and 3350 shell-pairs - Enter PrismC: IPart= 8 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33466859 working-precision words and 3350 shell-pairs - Enter PrismC: IPart= 2 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33466859 working-precision words and 3350 shell-pairs - Enter PrismC: IPart= 4 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33466859 working-precision words and 3350 shell-pairs - Enter PrismC: IPart= 7 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33466859 working-precision words and 3350 shell-pairs - Enter PrismC: IPart= 1 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33466859 working-precision words and 3350 shell-pairs - Enter PrismC: IPart= 6 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33466859 working-precision words and 3350 shell-pairs - Enter PrismC: IPart= 9 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33466859 working-precision words and 3350 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33466859 working-precision words and 3350 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33466859 working-precision words and 3350 shell-pairs - Enter PrismC: IPart= 3 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33466859 working-precision words and 3350 shell-pairs - PrismC was handed 33466859 working-precision words and 3350 shell-pairs - Enter PrismC: IPart= 13 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33466859 working-precision words and 3350 shell-pairs - Enter PrismC: IPart= 11 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33466859 working-precision words and 3350 shell-pairs - Enter PrismC: IPart= 12 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=22 DoJE=F Cont=F. - PrismC was handed 33466859 working-precision words and 3350 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33466859 working-precision words and 3350 shell-pairs - PrismC was handed 33466859 working-precision words and 3350 shell-pairs - PrismC was handed 33466859 working-precision words and 3350 shell-pairs - IPart= 7 NShTot= 206347 NShNF= 206347 NShFF= 0 MinMC= 7 - NShCPU= 206347 NBCPU= 8482 AvBCPU= 24.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 210113 NShNF= 210113 NShFF= 0 MinMC= 7 - NShCPU= 210113 NBCPU= 8492 AvBCPU= 24.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 214804 NShNF= 214804 NShFF= 0 MinMC= 7 - NShCPU= 214804 NBCPU= 8429 AvBCPU= 25.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 183400 NShNF= 183400 NShFF= 0 MinMC= 7 - NShCPU= 183400 NBCPU= 7799 AvBCPU= 23.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 195355 NShNF= 195355 NShFF= 0 MinMC= 7 - NShCPU= 195355 NBCPU= 8532 AvBCPU= 22.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 164018 NShNF= 164018 NShFF= 0 MinMC= 7 - NShCPU= 164018 NBCPU= 7707 AvBCPU= 21.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 208046 NShNF= 208046 NShFF= 0 MinMC= 7 - NShCPU= 208046 NBCPU= 8625 AvBCPU= 24.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 194133 NShNF= 194133 NShFF= 0 MinMC= 7 - NShCPU= 194133 NBCPU= 7446 AvBCPU= 26.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 174900 NShNF= 174900 NShFF= 0 MinMC= 7 - NShCPU= 174900 NBCPU= 7017 AvBCPU= 24.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 210574 NShNF= 210574 NShFF= 0 MinMC= 7 - NShCPU= 210574 NBCPU= 8330 AvBCPU= 25.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 208333 NShNF= 208333 NShFF= 0 MinMC= 7 - NShCPU= 208333 NBCPU= 8967 AvBCPU= 23.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 198642 NShNF= 198642 NShFF= 0 MinMC= 7 - NShCPU= 198642 NBCPU= 8298 AvBCPU= 23.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 210803 NShNF= 210803 NShFF= 0 MinMC= 7 - NShCPU= 210803 NBCPU= 8868 AvBCPU= 23.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 171744 NShNF= 171744 NShFF= 0 MinMC= 7 - NShCPU= 171744 NBCPU= 7088 AvBCPU= 24.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 189545 NShNF= 189545 NShFF= 0 MinMC= 7 - NShCPU= 189545 NBCPU= 8149 AvBCPU= 23.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 214688 NShNF= 214688 NShFF= 0 MinMC= 7 - NShCPU= 214688 NBCPU= 8806 AvBCPU= 24.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 179668 NShNF= 179668 NShFF= 0 MinMC= 7 - NShCPU= 179668 NBCPU= 7887 AvBCPU= 22.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 178961 NShNF= 178961 NShFF= 0 MinMC= 7 - NShCPU= 178961 NBCPU= 7846 AvBCPU= 22.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 181046 NShNF= 181046 NShFF= 0 MinMC= 7 - NShCPU= 181046 NBCPU= 7559 AvBCPU= 24.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 178589 NShNF= 178589 NShFF= 0 MinMC= 7 - NShCPU= 178589 NBCPU= 7123 AvBCPU= 25.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 6021121 LenVP= 33466860 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=F - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 16 11692 of 12988 points in 14 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10081 of 11076 points in 11 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10675 of 11514 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10637 of 11246 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10363 of 10826 points in 11 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11587 of 13350 points in 14 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10701 of 12178 points in 13 batches and 107 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 11511 of 12452 points in 12 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9999 of 10386 points in 10 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10505 of 11062 points in 11 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 12787 of 14570 points in 16 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10736 of 12266 points in 14 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 12203 of 13570 points in 14 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9919 of 10704 points in 11 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10128 of 10660 points in 11 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 12554 of 14012 points in 14 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 12101 of 14006 points in 15 batches and 87 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 12033 of 12742 points in 12 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 13063 of 15076 points in 16 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10105 of 10860 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Polarizability after L703: - 1 2 3 - 1 0.000000D+00 - 2 0.000000D+00 0.000000D+00 - 3 0.000000D+00 0.000000D+00 0.000000D+00 - Dipole Derivatives after L703: - 1 2 3 4 5 - 1 -0.952176D+00 -0.284115D+00 -0.820717D+00 -0.494790D-01 -0.160460D+00 - 2 -0.311941D-01 -0.221488D+00 -0.130055D-01 0.133944D+00 -0.300051D+00 - 3 -0.301149D+00 -0.219732D+00 -0.558003D+00 -0.643170D-01 0.252308D-01 - 6 7 8 9 10 - 1 0.131526D+00 -0.353868D+00 0.710787D+00 0.606813D-01 -0.116245D+01 - 2 -0.386852D-02 0.130502D+00 -0.902193D+00 0.145386D-01 0.369948D-01 - 3 -0.179835D+00 -0.238716D+00 -0.174618D-01 -0.889541D+00 0.864454D-01 - 11 12 13 14 15 - 1 -0.599699D+00 -0.217536D+00 0.526734D-01 -0.132786D-01 0.849524D-01 - 2 -0.842275D+00 0.479307D-01 0.189961D-01 0.246737D+00 -0.189688D-01 - 3 0.938042D-01 -0.921618D+00 0.792228D-01 -0.524838D-02 0.209741D+00 - 16 17 18 19 20 - 1 -0.241044D-02 0.607088D-02 -0.273117D+00 0.448567D+00 -0.585719D+00 - 2 0.956163D-01 0.143070D+00 0.230576D+00 -0.340177D+00 0.685733D+00 - 3 0.185040D+00 -0.128164D-01 0.712802D+00 0.124522D-01 0.188156D-01 - 21 22 23 24 25 - 1 0.213029D+00 0.927972D+00 0.274711D+00 -0.401440D+00 -0.290084D-01 - 2 -0.189875D+00 0.267796D+00 0.204418D+00 -0.123939D+00 -0.338410D+00 - 3 0.110162D+00 -0.126346D+00 -0.248507D-01 0.173091D+00 0.501134D-02 - 26 27 28 29 30 - 1 0.195473D+00 -0.290240D-01 0.198887D+00 -0.505660D-02 0.621609D+00 - 2 0.547777D+00 -0.843414D-01 0.290326D-01 0.127646D+00 0.159628D+00 - 3 -0.211776D-01 0.132132D+00 0.814678D-01 -0.373694D-01 0.664673D+00 - 31 32 33 - 1 0.921291D+00 0.461286D+00 0.630036D+00 - 2 -0.310033D-02 0.310626D+00 -0.186751D-01 - 3 0.280888D+00 0.200806D+00 0.546395D+00 - Hessian after L703: - 1 2 3 4 5 - 1 0.293450D+00 - 2 0.113898D+00 0.351713D+00 - 3 0.254729D+00 0.129944D-01 0.320528D+00 - 4 -0.596117D-01 0.137424D-01 -0.264030D-01 0.101063D+00 - 5 0.459045D-01 -0.153083D+00 0.132680D+00 -0.231592D-01 0.144984D+00 - 6 -0.538872D-01 0.106310D+00 -0.156430D+00 0.145724D-01 -0.146713D+00 - 7 0.503547D-03 -0.195791D-01 0.287096D-01 -0.127244D+00 0.646303D-01 - 8 0.606967D-02 -0.920614D-02 0.719639D-02 -0.146265D-01 0.156528D-01 - 9 -0.346446D-02 0.109310D-01 -0.132901D-01 0.612202D-01 -0.311922D-01 - 10 0.548974D-04 0.269588D-02 -0.590151D-02 0.785517D-02 -0.107344D-01 - 11 0.321674D-03 -0.133715D-04 -0.226376D-03 0.375459D-02 -0.221794D-02 - 12 -0.987682D-03 -0.200275D-02 0.285328D-02 -0.223490D-02 0.531804D-02 - 13 -0.118495D-01 0.406751D-01 -0.478154D-01 0.674590D-01 -0.688350D-01 - 14 0.221253D-01 -0.206270D-01 0.108669D-01 -0.164214D-01 -0.311391D-02 - 15 -0.157446D-01 -0.327130D-02 0.164750D-01 -0.151720D-01 0.296053D-01 - 16 0.118573D-02 0.152032D-02 -0.480792D-02 0.761075D-02 -0.606645D-02 - 17 -0.216874D-03 0.343629D-04 -0.215934D-03 0.799890D-03 -0.751771D-03 - 18 -0.397160D-03 -0.111347D-02 0.301907D-02 -0.291139D-02 0.323754D-02 - 19 -0.207372D-02 0.340315D-02 -0.275996D-02 0.551262D-02 -0.537281D-02 - 20 -0.102395D-02 0.183216D-02 -0.159373D-02 0.368655D-02 -0.238649D-02 - 21 0.468987D-03 -0.223670D-02 0.305690D-02 -0.470319D-02 0.410780D-02 - 22 -0.108659D-04 -0.305277D-03 0.537869D-03 -0.632883D-03 0.763903D-03 - 23 -0.678828D-04 0.147840D-02 -0.231240D-02 0.208041D-02 -0.245200D-02 - 24 0.537490D-04 0.863421D-03 -0.107268D-02 0.113131D-02 -0.170548D-02 - 25 -0.176823D-02 -0.854618D-03 0.302167D-04 0.166285D-03 0.138268D-03 - 26 0.255378D-03 0.838160D-03 -0.115449D-02 0.627107D-03 -0.702458D-03 - 27 0.850383D-04 0.203609D-03 -0.423312D-03 0.212086D-04 -0.236506D-03 - 28 -0.476760D-03 -0.170224D-03 0.341647D-03 0.776074D-04 0.766750D-03 - 29 0.316322D-03 0.244631D-03 0.101967D-03 -0.116379D-03 0.594010D-04 - 30 -0.192602D-03 0.236929D-03 -0.182375D-03 -0.166367D-03 -0.319781D-04 - 31 -0.219403D+00 -0.155026D+00 -0.196661D+00 -0.225610D-02 0.196420D-02 - 32 -0.187582D+00 -0.173211D+00 -0.158337D+00 0.296326D-01 0.401126D-02 - 33 -0.180663D+00 -0.122915D+00 -0.174534D+00 -0.253542D-01 0.493039D-02 - 6 7 8 9 10 - 6 0.230270D+00 - 7 0.206022D-01 0.273114D+00 - 8 -0.423657D-02 -0.877640D-01 0.535206D+00 - 9 -0.823326D-02 0.156825D+00 -0.232888D-02 0.497615D+00 - 10 0.132576D-02 -0.693368D-01 -0.391305D-01 -0.347902D-01 0.542425D+00 - 11 -0.147802D-02 -0.332069D-01 -0.191549D+00 -0.505876D-01 -0.322190D-01 - 12 -0.112834D-02 -0.324472D-01 -0.482122D-01 -0.964231D-01 0.761704D-02 - 13 0.163749D-01 0.853189D-01 0.176286D-01 -0.468590D-01 -0.299662D-01 - 14 0.460631D-02 -0.373296D-01 -0.263469D-01 0.197091D-01 -0.877587D-02 - 15 -0.338163D-01 -0.374442D-01 -0.333252D-02 -0.581910D-02 0.400508D-02 - 16 0.248468D-02 -0.449051D-01 0.526807D-02 -0.716301D-01 -0.189580D-02 - 17 0.127604D-03 0.603114D-02 -0.524143D-01 0.718137D-02 -0.606680D-02 - 18 -0.628710D-03 -0.830213D-01 0.465315D-02 -0.305207D+00 -0.331760D-03 - 19 0.149116D-02 -0.110855D+00 0.129362D+00 -0.537864D-01 0.100708D-01 - 20 0.872632D-04 0.120849D+00 -0.236662D+00 0.609558D-01 0.163206D-01 - 21 -0.121445D-02 -0.489177D-01 0.573252D-01 -0.673942D-01 0.605611D-02 - 22 -0.505782D-03 -0.105542D-01 -0.589052D-02 0.205753D-02 -0.239412D+00 - 23 0.181362D-02 -0.236403D-01 -0.117273D-01 0.925977D-02 -0.598415D-01 - 24 0.839319D-03 -0.942123D-02 -0.261017D-02 0.410241D-02 0.942155D-01 - 25 0.405347D-04 0.870816D-02 -0.942120D-02 0.340647D-02 -0.168455D+00 - 26 0.161434D-02 0.183380D-01 -0.244863D-01 0.610409D-02 0.132082D+00 - 27 0.412476D-04 0.996382D-02 -0.824312D-02 0.296459D-02 -0.348398D-01 - 28 0.130827D-03 -0.439336D-02 -0.424176D-03 -0.118774D-01 -0.510736D-01 - 29 0.331078D-03 -0.597701D-02 0.227197D-02 -0.316239D-01 0.486162D-02 - 30 0.536052D-03 -0.206056D-02 0.245613D-03 -0.108994D-01 -0.384959D-01 - 31 -0.262945D-02 -0.357077D-03 -0.107083D-02 -0.110147D-02 -0.266967D-03 - 32 0.375376D-01 -0.235197D-02 -0.739413D-03 0.159153D-02 0.807550D-03 - 33 -0.302351D-01 -0.278826D-02 -0.456938D-03 0.258363D-02 0.113962D-02 - 11 12 13 14 15 - 11 0.507354D+00 - 12 -0.256901D-01 0.562175D+00 - 13 -0.126417D-01 0.110146D-01 -0.839707D-01 - 14 -0.439675D-02 0.243171D-02 0.278541D-01 0.557540D-01 - 15 0.179025D-02 -0.170043D-02 0.525482D-01 -0.298918D-01 0.381972D-01 - 16 0.804371D-03 -0.131543D-01 -0.138728D-01 0.267212D-02 0.178132D-01 - 17 0.378779D-02 -0.280712D-01 -0.102137D-02 0.176711D-03 0.287967D-02 - 18 0.140785D-02 -0.702968D-02 0.378075D-02 -0.559094D-03 -0.117250D-01 - 19 -0.127479D-01 0.402951D-02 -0.152830D-01 0.127850D-01 -0.130232D-02 - 20 -0.177201D-01 0.734918D-02 -0.486493D-02 0.120247D-02 0.149476D-02 - 21 -0.806696D-02 0.472603D-02 0.997091D-02 -0.632712D-02 -0.137326D-02 - 22 -0.544976D-01 0.977681D-01 0.173665D-02 -0.157318D-02 -0.108910D-02 - 23 -0.589755D-01 0.308154D-01 -0.441576D-02 -0.151024D-02 0.491698D-04 - 24 0.268432D-01 -0.913516D-01 -0.366759D-02 -0.339049D-03 0.134483D-02 - 25 0.135362D+00 -0.348510D-01 0.479897D-03 -0.475629D-03 0.202035D-03 - 26 -0.186695D+00 0.363924D-01 0.571276D-03 -0.578945D-03 -0.101581D-03 - 27 0.357006D-01 -0.589522D-01 -0.383381D-03 0.278198D-03 0.204153D-03 - 28 0.537762D-02 -0.369107D-01 0.118707D-02 -0.183448D-03 -0.111138D-02 - 29 -0.494196D-01 0.219612D-01 0.684617D-03 0.248305D-03 -0.683603D-03 - 30 0.201475D-01 -0.312619D+00 0.148862D-03 -0.851550D-04 -0.119831D-03 - 31 -0.307464D-03 0.156374D-03 -0.123922D-02 -0.677360D-03 -0.270495D-02 - 32 -0.154533D-03 -0.291655D-03 0.436512D-02 -0.807708D-03 0.146169D-02 - 33 0.159840D-03 -0.550176D-03 0.488709D-02 -0.689993D-03 -0.166725D-02 - 16 17 18 19 20 - 16 0.513124D-01 - 17 -0.213616D-02 0.502606D-01 - 18 0.833669D-01 -0.395469D-02 0.324206D+00 - 19 -0.694979D-03 0.415371D-02 0.416492D-03 0.113831D+00 - 20 0.111854D-04 0.195230D-02 -0.119253D-02 -0.131541D+00 0.253615D+00 - 21 -0.159094D-01 0.230842D-01 -0.361760D-02 0.527376D-01 -0.648764D-01 - 22 0.675025D-03 -0.859740D-04 -0.404903D-03 0.150885D-04 -0.335149D-03 - 23 0.711903D-03 0.724534D-03 -0.226110D-03 0.113867D-02 0.417507D-03 - 24 0.711976D-03 0.562028D-03 0.174848D-03 0.276826D-03 0.282573D-03 - 25 0.311032D-03 0.730795D-03 0.264327D-05 -0.848371D-03 -0.308407D-02 - 26 -0.652712D-03 0.118014D-02 0.935156D-05 -0.237054D-02 -0.370018D-02 - 27 0.761923D-03 0.457497D-03 0.257532D-03 -0.154647D-02 -0.236050D-02 - 28 0.614784D-03 -0.235020D-02 -0.923089D-03 0.135902D-04 -0.866109D-04 - 29 -0.255677D-02 -0.512144D-02 -0.186194D-02 0.824454D-03 0.124139D-02 - 30 0.101515D-04 -0.205487D-02 0.859541D-03 0.449702D-04 -0.308347D-03 - 31 -0.340990D-03 0.161857D-03 0.422818D-03 0.312180D-03 0.681491D-04 - 32 0.424119D-03 0.171140D-03 -0.400049D-03 0.366067D-03 0.207803D-03 - 33 0.352856D-03 0.431355D-05 -0.308711D-03 0.398586D-03 0.162025D-03 - 21 22 23 24 25 - 21 0.650051D-01 - 22 -0.143577D-03 0.262030D+00 - 23 -0.424813D-03 0.661324D-01 0.663343D-01 - 24 0.160350D-03 -0.105867D+00 -0.298232D-01 0.966121D-01 - 25 -0.581155D-03 -0.182842D-01 0.197768D-01 -0.584126D-02 0.182176D+00 - 26 -0.300326D-02 -0.604198D-02 0.683533D-02 -0.213335D-02 -0.143115D+00 - 27 0.313887D-03 0.956898D-02 -0.107510D-01 0.192228D-02 0.380143D-01 - 28 0.912981D-03 0.444902D-02 -0.193931D-02 0.283948D-01 -0.240092D-02 - 29 0.650713D-03 0.200542D-02 -0.150026D-02 0.797734D-02 0.807041D-03 - 30 0.720455D-03 -0.195795D-02 0.132893D-02 -0.128718D-01 -0.113313D-03 - 31 0.108376D-03 -0.120092D-04 0.645907D-04 0.130217D-04 -0.851210D-04 - 32 -0.232665D-03 -0.171989D-03 0.375304D-03 0.827229D-04 0.135295D-03 - 33 -0.383172D-03 0.359033D-04 0.270703D-03 0.139937D-03 -0.309465D-03 - 26 27 28 29 30 - 26 0.208195D+00 - 27 -0.380796D-01 0.579648D-01 - 28 0.126031D-03 -0.216200D-01 0.520581D-01 - 29 -0.119961D-02 0.231345D-01 -0.101321D-02 0.532281D-01 - 30 0.488583D-03 -0.428616D-02 0.426604D-01 -0.199131D-01 0.338872D+00 - 31 0.180070D-03 -0.256156D-04 -0.555426D-04 0.163908D-03 0.122340D-03 - 32 0.313960D-03 -0.103583D-03 -0.103216D-03 -0.528452D-04 -0.540388D-04 - 33 -0.136512D-03 -0.682643D-05 0.187777D-05 -0.742016D-04 -0.950590D-05 - 31 32 33 - 31 0.223704D+00 - 32 0.154479D+00 0.169886D+00 - 33 0.202299D+00 0.118746D+00 0.204971D+00 - Leave Link 703 at Thu May 23 12:19:57 2019, MaxMem= 671088640 cpu: 1246.2 elap: 62.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 412 IFX = 451 IFXYZ = 484 - IFFX = 517 IFFFX = 1078 IFLen = 39 - IFFLen= 561 IFFFLn= 0 IEDerv= 1078 - LEDerv= 1637 IFroze= 3123 ICStrt= 98737 - Dipole =-2.29943240D-01 2.79397941D-01 6.42138401D-01 - DipoleDeriv =-9.52176194D-01-3.11940733D-02-3.01149304D-01 - -2.84114532D-01-2.21487922D-01-2.19732460D-01 - -8.20717358D-01-1.30055031D-02-5.58002520D-01 - -4.94789863D-02 1.33943852D-01-6.43169821D-02 - -1.60460195D-01-3.00051301D-01 2.52307741D-02 - 1.31526464D-01-3.86852256D-03-1.79835402D-01 - -3.53867580D-01 1.30501763D-01-2.38715799D-01 - 7.10787218D-01-9.02193007D-01-1.74618422D-02 - 6.06812554D-02 1.45386460D-02-8.89540685D-01 - -1.16244897D+00 3.69948105D-02 8.64454102D-02 - -5.99699401D-01-8.42275499D-01 9.38042056D-02 - -2.17536018D-01 4.79307275D-02-9.21617594D-01 - 5.26733694D-02 1.89961070D-02 7.92227768D-02 - -1.32786392D-02 2.46737009D-01-5.24838492D-03 - 8.49523556D-02-1.89687925D-02 2.09741130D-01 - -2.41044377D-03 9.56163343D-02 1.85040237D-01 - 6.07088109D-03 1.43069721D-01-1.28163829D-02 - -2.73116798D-01 2.30576137D-01 7.12802032D-01 - 4.48567308D-01-3.40177362D-01 1.24522308D-02 - -5.85719167D-01 6.85733396D-01 1.88155811D-02 - 2.13029432D-01-1.89875467D-01 1.10161840D-01 - 9.27971863D-01 2.67796062D-01-1.26345689D-01 - 2.74711015D-01 2.04418400D-01-2.48507413D-02 - -4.01440216D-01-1.23939052D-01 1.73090829D-01 - -2.90084038D-02-3.38409770D-01 5.01134459D-03 - 1.95473169D-01 5.47777006D-01-2.11776368D-02 - -2.90240468D-02-8.43413519D-02 1.32132411D-01 - 1.98886989D-01 2.90326058D-02 8.14677645D-02 - -5.05660015D-03 1.27646438D-01-3.73694457D-02 - 6.21608848D-01 1.59628247D-01 6.64672517D-01 - 9.21291053D-01-3.10032972D-03 2.80888010D-01 - 4.61286252D-01 3.10625758D-01 2.00806333D-01 - 6.30036082D-01-1.86750683D-02 5.46395443D-01 - Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 - 0.00000000D+00 0.00000000D+00 0.00000000D+00 - Quadrupole = 1.45387448D+00-1.29747773D+00-1.56396746D-01 - 2.14556207D-01 2.75255903D+00 3.15193751D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.005456464 -0.001431456 0.002127420 - 2 8 -0.000035398 0.000014219 -0.000001216 - 3 6 0.000024468 -0.000009022 -0.000012218 - 4 6 0.003396351 0.000289823 -0.001162334 - 5 1 -0.000002902 -0.000005667 0.000003569 - 6 1 0.000829039 -0.000232465 0.000766354 - 7 1 0.000532666 -0.001258473 0.000333089 - 8 1 0.000287706 0.000527688 0.000189981 - 9 1 -0.000112450 0.000357832 -0.000285274 - 10 1 0.000122163 -0.000094798 0.000102995 - 11 1 0.000414821 0.001842317 -0.002062366 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.005456464 RMS 0.001360716 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-2 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.005456465 0.001431455 -0.002127420 - 2 8 0.000035398 -0.000014219 0.000001216 - 3 6 -0.000024468 0.000009022 0.000012218 - 4 6 -0.003396351 -0.000289822 0.001162334 - 5 1 0.000002902 0.000005667 -0.000003569 - 6 1 -0.000829039 0.000232465 -0.000766354 - 7 1 -0.000532665 0.001258473 -0.000333089 - 8 1 -0.000287706 -0.000527688 -0.000189981 - 9 1 0.000112450 -0.000357833 0.000285274 - 10 1 -0.000122163 0.000094798 -0.000102995 - 11 1 -0.000414822 -0.001842317 0.002062366 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.005456465 RMS 0.001360716 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.293450D+00 - 2 0.113898D+00 0.351713D+00 - 3 0.254729D+00 0.129943D-01 0.320528D+00 - 4 -0.596116D-01 0.137424D-01 -0.264029D-01 0.101063D+00 - 5 0.459045D-01 -0.153083D+00 0.132680D+00 -0.231592D-01 0.144984D+00 - 6 -0.538872D-01 0.106310D+00 -0.156430D+00 0.145723D-01 -0.146713D+00 - 7 0.503543D-03 -0.195791D-01 0.287096D-01 -0.127244D+00 0.646303D-01 - 8 0.606967D-02 -0.920614D-02 0.719638D-02 -0.146265D-01 0.156528D-01 - 9 -0.346445D-02 0.109310D-01 -0.132901D-01 0.612202D-01 -0.311922D-01 - 10 0.548983D-04 0.269588D-02 -0.590151D-02 0.785517D-02 -0.107344D-01 - 11 0.321674D-03 -0.133724D-04 -0.226374D-03 0.375458D-02 -0.221794D-02 - 12 -0.987682D-03 -0.200275D-02 0.285328D-02 -0.223490D-02 0.531804D-02 - 13 -0.118494D-01 0.406751D-01 -0.478154D-01 0.674590D-01 -0.688350D-01 - 14 0.221253D-01 -0.206270D-01 0.108669D-01 -0.164214D-01 -0.311388D-02 - 15 -0.157446D-01 -0.327129D-02 0.164750D-01 -0.151720D-01 0.296053D-01 - 16 0.118573D-02 0.152032D-02 -0.480792D-02 0.761075D-02 -0.606645D-02 - 17 -0.216874D-03 0.343625D-04 -0.215933D-03 0.799887D-03 -0.751769D-03 - 18 -0.397160D-03 -0.111347D-02 0.301907D-02 -0.291139D-02 0.323754D-02 - 19 -0.207371D-02 0.340315D-02 -0.275996D-02 0.551262D-02 -0.537282D-02 - 20 -0.102395D-02 0.183216D-02 -0.159373D-02 0.368655D-02 -0.238649D-02 - 21 0.468986D-03 -0.223670D-02 0.305690D-02 -0.470319D-02 0.410780D-02 - 22 -0.108660D-04 -0.305276D-03 0.537869D-03 -0.632882D-03 0.763902D-03 - 23 -0.678824D-04 0.147840D-02 -0.231240D-02 0.208041D-02 -0.245200D-02 - 24 0.537492D-04 0.863421D-03 -0.107268D-02 0.113130D-02 -0.170548D-02 - 25 -0.176823D-02 -0.854617D-03 0.302163D-04 0.166285D-03 0.138268D-03 - 26 0.255379D-03 0.838160D-03 -0.115449D-02 0.627107D-03 -0.702458D-03 - 27 0.850383D-04 0.203609D-03 -0.423312D-03 0.212085D-04 -0.236506D-03 - 28 -0.476760D-03 -0.170224D-03 0.341647D-03 0.776076D-04 0.766750D-03 - 29 0.316322D-03 0.244631D-03 0.101967D-03 -0.116379D-03 0.594008D-04 - 30 -0.192602D-03 0.236929D-03 -0.182375D-03 -0.166367D-03 -0.319781D-04 - 31 -0.219403D+00 -0.155026D+00 -0.196661D+00 -0.225609D-02 0.196420D-02 - 32 -0.187582D+00 -0.173211D+00 -0.158337D+00 0.296326D-01 0.401125D-02 - 33 -0.180663D+00 -0.122915D+00 -0.174534D+00 -0.253542D-01 0.493039D-02 - 6 7 8 9 10 - 6 0.230270D+00 - 7 0.206022D-01 0.273114D+00 - 8 -0.423658D-02 -0.877640D-01 0.535206D+00 - 9 -0.823326D-02 0.156825D+00 -0.232892D-02 0.497615D+00 - 10 0.132575D-02 -0.693368D-01 -0.391305D-01 -0.347902D-01 0.542425D+00 - 11 -0.147802D-02 -0.332069D-01 -0.191549D+00 -0.505876D-01 -0.322190D-01 - 12 -0.112834D-02 -0.324472D-01 -0.482122D-01 -0.964231D-01 0.761703D-02 - 13 0.163749D-01 0.853188D-01 0.176285D-01 -0.468590D-01 -0.299663D-01 - 14 0.460630D-02 -0.373296D-01 -0.263469D-01 0.197091D-01 -0.877587D-02 - 15 -0.338163D-01 -0.374442D-01 -0.333251D-02 -0.581910D-02 0.400508D-02 - 16 0.248468D-02 -0.449051D-01 0.526807D-02 -0.716301D-01 -0.189580D-02 - 17 0.127604D-03 0.603113D-02 -0.524143D-01 0.718139D-02 -0.606680D-02 - 18 -0.628710D-03 -0.830213D-01 0.465318D-02 -0.305207D+00 -0.331759D-03 - 19 0.149116D-02 -0.110855D+00 0.129361D+00 -0.537864D-01 0.100708D-01 - 20 0.872627D-04 0.120849D+00 -0.236662D+00 0.609558D-01 0.163206D-01 - 21 -0.121445D-02 -0.489177D-01 0.573252D-01 -0.673942D-01 0.605611D-02 - 22 -0.505782D-03 -0.105543D-01 -0.589052D-02 0.205754D-02 -0.239412D+00 - 23 0.181362D-02 -0.236403D-01 -0.117273D-01 0.925977D-02 -0.598414D-01 - 24 0.839319D-03 -0.942124D-02 -0.261017D-02 0.410241D-02 0.942155D-01 - 25 0.405351D-04 0.870816D-02 -0.942121D-02 0.340647D-02 -0.168454D+00 - 26 0.161434D-02 0.183379D-01 -0.244863D-01 0.610409D-02 0.132082D+00 - 27 0.412476D-04 0.996381D-02 -0.824312D-02 0.296459D-02 -0.348398D-01 - 28 0.130827D-03 -0.439336D-02 -0.424174D-03 -0.118774D-01 -0.510736D-01 - 29 0.331078D-03 -0.597701D-02 0.227197D-02 -0.316239D-01 0.486162D-02 - 30 0.536052D-03 -0.206056D-02 0.245613D-03 -0.108994D-01 -0.384959D-01 - 31 -0.262944D-02 -0.357078D-03 -0.107083D-02 -0.110147D-02 -0.266967D-03 - 32 0.375376D-01 -0.235197D-02 -0.739412D-03 0.159153D-02 0.807550D-03 - 33 -0.302351D-01 -0.278826D-02 -0.456937D-03 0.258363D-02 0.113962D-02 - 11 12 13 14 15 - 11 0.507354D+00 - 12 -0.256901D-01 0.562175D+00 - 13 -0.126417D-01 0.110146D-01 -0.839707D-01 - 14 -0.439675D-02 0.243171D-02 0.278541D-01 0.557540D-01 - 15 0.179025D-02 -0.170043D-02 0.525482D-01 -0.298918D-01 0.381972D-01 - 16 0.804373D-03 -0.131543D-01 -0.138728D-01 0.267212D-02 0.178132D-01 - 17 0.378779D-02 -0.280712D-01 -0.102136D-02 0.176710D-03 0.287966D-02 - 18 0.140785D-02 -0.702968D-02 0.378075D-02 -0.559095D-03 -0.117250D-01 - 19 -0.127480D-01 0.402951D-02 -0.152830D-01 0.127850D-01 -0.130232D-02 - 20 -0.177201D-01 0.734917D-02 -0.486493D-02 0.120246D-02 0.149476D-02 - 21 -0.806696D-02 0.472603D-02 0.997091D-02 -0.632712D-02 -0.137326D-02 - 22 -0.544976D-01 0.977681D-01 0.173664D-02 -0.157318D-02 -0.108910D-02 - 23 -0.589755D-01 0.308154D-01 -0.441576D-02 -0.151024D-02 0.491701D-04 - 24 0.268432D-01 -0.913516D-01 -0.366759D-02 -0.339048D-03 0.134483D-02 - 25 0.135362D+00 -0.348510D-01 0.479897D-03 -0.475629D-03 0.202035D-03 - 26 -0.186695D+00 0.363925D-01 0.571276D-03 -0.578945D-03 -0.101581D-03 - 27 0.357006D-01 -0.589522D-01 -0.383381D-03 0.278198D-03 0.204153D-03 - 28 0.537762D-02 -0.369107D-01 0.118707D-02 -0.183448D-03 -0.111139D-02 - 29 -0.494196D-01 0.219612D-01 0.684617D-03 0.248305D-03 -0.683602D-03 - 30 0.201475D-01 -0.312619D+00 0.148862D-03 -0.851550D-04 -0.119831D-03 - 31 -0.307464D-03 0.156374D-03 -0.123922D-02 -0.677359D-03 -0.270495D-02 - 32 -0.154533D-03 -0.291655D-03 0.436512D-02 -0.807709D-03 0.146169D-02 - 33 0.159840D-03 -0.550176D-03 0.488709D-02 -0.689995D-03 -0.166725D-02 - 16 17 18 19 20 - 16 0.513124D-01 - 17 -0.213616D-02 0.502606D-01 - 18 0.833669D-01 -0.395472D-02 0.324206D+00 - 19 -0.694977D-03 0.415371D-02 0.416492D-03 0.113830D+00 - 20 0.111862D-04 0.195230D-02 -0.119253D-02 -0.131541D+00 0.253615D+00 - 21 -0.159094D-01 0.230843D-01 -0.361760D-02 0.527376D-01 -0.648765D-01 - 22 0.675025D-03 -0.859740D-04 -0.404903D-03 0.150888D-04 -0.335149D-03 - 23 0.711903D-03 0.724534D-03 -0.226110D-03 0.113867D-02 0.417507D-03 - 24 0.711976D-03 0.562028D-03 0.174848D-03 0.276826D-03 0.282573D-03 - 25 0.311032D-03 0.730795D-03 0.264327D-05 -0.848373D-03 -0.308407D-02 - 26 -0.652712D-03 0.118014D-02 0.935156D-05 -0.237054D-02 -0.370018D-02 - 27 0.761923D-03 0.457497D-03 0.257532D-03 -0.154647D-02 -0.236050D-02 - 28 0.614783D-03 -0.235020D-02 -0.923090D-03 0.135905D-04 -0.866105D-04 - 29 -0.255677D-02 -0.512143D-02 -0.186194D-02 0.824454D-03 0.124139D-02 - 30 0.101509D-04 -0.205487D-02 0.859541D-03 0.449701D-04 -0.308347D-03 - 31 -0.340989D-03 0.161857D-03 0.422818D-03 0.312180D-03 0.681490D-04 - 32 0.424119D-03 0.171139D-03 -0.400049D-03 0.366067D-03 0.207803D-03 - 33 0.352856D-03 0.431345D-05 -0.308711D-03 0.398586D-03 0.162025D-03 - 21 22 23 24 25 - 21 0.650051D-01 - 22 -0.143577D-03 0.262030D+00 - 23 -0.424813D-03 0.661323D-01 0.663342D-01 - 24 0.160350D-03 -0.105867D+00 -0.298232D-01 0.966121D-01 - 25 -0.581156D-03 -0.182842D-01 0.197768D-01 -0.584126D-02 0.182176D+00 - 26 -0.300326D-02 -0.604197D-02 0.683532D-02 -0.213335D-02 -0.143115D+00 - 27 0.313887D-03 0.956898D-02 -0.107510D-01 0.192228D-02 0.380142D-01 - 28 0.912981D-03 0.444902D-02 -0.193931D-02 0.283948D-01 -0.240092D-02 - 29 0.650713D-03 0.200541D-02 -0.150026D-02 0.797733D-02 0.807041D-03 - 30 0.720455D-03 -0.195795D-02 0.132893D-02 -0.128718D-01 -0.113313D-03 - 31 0.108376D-03 -0.120093D-04 0.645908D-04 0.130218D-04 -0.851209D-04 - 32 -0.232665D-03 -0.171988D-03 0.375304D-03 0.827229D-04 0.135295D-03 - 33 -0.383172D-03 0.359034D-04 0.270703D-03 0.139937D-03 -0.309465D-03 - 26 27 28 29 30 - 26 0.208195D+00 - 27 -0.380796D-01 0.579648D-01 - 28 0.126032D-03 -0.216200D-01 0.520581D-01 - 29 -0.119961D-02 0.231345D-01 -0.101321D-02 0.532281D-01 - 30 0.488583D-03 -0.428616D-02 0.426604D-01 -0.199131D-01 0.338872D+00 - 31 0.180070D-03 -0.256156D-04 -0.555426D-04 0.163908D-03 0.122340D-03 - 32 0.313960D-03 -0.103583D-03 -0.103216D-03 -0.528452D-04 -0.540388D-04 - 33 -0.136512D-03 -0.682643D-05 0.187774D-05 -0.742016D-04 -0.950590D-05 - 31 32 33 - 31 0.223704D+00 - 32 0.154479D+00 0.169886D+00 - 33 0.202299D+00 0.118746D+00 0.204971D+00 - Cartesian forces in FCRed: - I= 1 X= 5.456464777248D-03 Y= 1.431454554046D-03 Z= -2.127420492234D-03 - I= 2 X= 3.539849366456D-05 Y= -1.421874894710D-05 Z= 1.215624167550D-06 - I= 3 X= -2.446821314628D-05 Y= 9.021512407282D-06 Z= 1.221750216063D-05 - I= 4 X= -3.396351411800D-03 Y= -2.898223712661D-04 Z= 1.162334494112D-03 - I= 5 X= 2.902496035798D-06 Y= 5.666937782054D-06 Z= -3.569256315422D-06 - I= 6 X= -8.290391084804D-04 Y= 2.324650493930D-04 Z= -7.663537025264D-04 - I= 7 X= -5.326654909931D-04 Y= 1.258472753823D-03 Z= -3.330885607781D-04 - I= 8 X= -2.877064449666D-04 Y= -5.276883032997D-04 Z= -1.899806476495D-04 - I= 9 X= 1.124500149175D-04 Y= -3.578325029907D-04 Z= 2.852739560143D-04 - I= 10 X= -1.221632883892D-04 Y= 9.479799574186D-05 Z= -1.029948112570D-04 - I= 11 X= -4.148218241060D-04 Y= -1.842316876694D-03 Z= 2.062365894144D-03 - Cartesian force constants in FCRed: - 1 2 3 4 5 - 1 0.293450D+00 - 2 0.113898D+00 0.351713D+00 - 3 0.254729D+00 0.129943D-01 0.320528D+00 - 4 -0.596116D-01 0.137424D-01 -0.264029D-01 0.101063D+00 - 5 0.459045D-01 -0.153083D+00 0.132680D+00 -0.231592D-01 0.144984D+00 - 6 -0.538872D-01 0.106310D+00 -0.156430D+00 0.145723D-01 -0.146713D+00 - 7 0.503543D-03 -0.195791D-01 0.287096D-01 -0.127244D+00 0.646303D-01 - 8 0.606967D-02 -0.920614D-02 0.719638D-02 -0.146265D-01 0.156528D-01 - 9 -0.346445D-02 0.109310D-01 -0.132901D-01 0.612202D-01 -0.311922D-01 - 10 0.548983D-04 0.269588D-02 -0.590151D-02 0.785517D-02 -0.107344D-01 - 11 0.321674D-03 -0.133724D-04 -0.226374D-03 0.375458D-02 -0.221794D-02 - 12 -0.987682D-03 -0.200275D-02 0.285328D-02 -0.223490D-02 0.531804D-02 - 13 -0.118494D-01 0.406751D-01 -0.478154D-01 0.674590D-01 -0.688350D-01 - 14 0.221253D-01 -0.206270D-01 0.108669D-01 -0.164214D-01 -0.311388D-02 - 15 -0.157446D-01 -0.327129D-02 0.164750D-01 -0.151720D-01 0.296053D-01 - 16 0.118573D-02 0.152032D-02 -0.480792D-02 0.761075D-02 -0.606645D-02 - 17 -0.216874D-03 0.343625D-04 -0.215933D-03 0.799887D-03 -0.751769D-03 - 18 -0.397160D-03 -0.111347D-02 0.301907D-02 -0.291139D-02 0.323754D-02 - 19 -0.207371D-02 0.340315D-02 -0.275996D-02 0.551262D-02 -0.537282D-02 - 20 -0.102395D-02 0.183216D-02 -0.159373D-02 0.368655D-02 -0.238649D-02 - 21 0.468986D-03 -0.223670D-02 0.305690D-02 -0.470319D-02 0.410780D-02 - 22 -0.108660D-04 -0.305276D-03 0.537869D-03 -0.632882D-03 0.763902D-03 - 23 -0.678824D-04 0.147840D-02 -0.231240D-02 0.208041D-02 -0.245200D-02 - 24 0.537492D-04 0.863421D-03 -0.107268D-02 0.113130D-02 -0.170548D-02 - 25 -0.176823D-02 -0.854617D-03 0.302163D-04 0.166285D-03 0.138268D-03 - 26 0.255379D-03 0.838160D-03 -0.115449D-02 0.627107D-03 -0.702458D-03 - 27 0.850383D-04 0.203609D-03 -0.423312D-03 0.212085D-04 -0.236506D-03 - 28 -0.476760D-03 -0.170224D-03 0.341647D-03 0.776076D-04 0.766750D-03 - 29 0.316322D-03 0.244631D-03 0.101967D-03 -0.116379D-03 0.594008D-04 - 30 -0.192602D-03 0.236929D-03 -0.182375D-03 -0.166367D-03 -0.319781D-04 - 31 -0.219403D+00 -0.155026D+00 -0.196661D+00 -0.225609D-02 0.196420D-02 - 32 -0.187582D+00 -0.173211D+00 -0.158337D+00 0.296326D-01 0.401125D-02 - 33 -0.180663D+00 -0.122915D+00 -0.174534D+00 -0.253542D-01 0.493039D-02 - 6 7 8 9 10 - 6 0.230270D+00 - 7 0.206022D-01 0.273114D+00 - 8 -0.423658D-02 -0.877640D-01 0.535206D+00 - 9 -0.823326D-02 0.156825D+00 -0.232892D-02 0.497615D+00 - 10 0.132575D-02 -0.693368D-01 -0.391305D-01 -0.347902D-01 0.542425D+00 - 11 -0.147802D-02 -0.332069D-01 -0.191549D+00 -0.505876D-01 -0.322190D-01 - 12 -0.112834D-02 -0.324472D-01 -0.482122D-01 -0.964231D-01 0.761703D-02 - 13 0.163749D-01 0.853188D-01 0.176285D-01 -0.468590D-01 -0.299663D-01 - 14 0.460630D-02 -0.373296D-01 -0.263469D-01 0.197091D-01 -0.877587D-02 - 15 -0.338163D-01 -0.374442D-01 -0.333251D-02 -0.581910D-02 0.400508D-02 - 16 0.248468D-02 -0.449051D-01 0.526807D-02 -0.716301D-01 -0.189580D-02 - 17 0.127604D-03 0.603113D-02 -0.524143D-01 0.718139D-02 -0.606680D-02 - 18 -0.628710D-03 -0.830213D-01 0.465318D-02 -0.305207D+00 -0.331759D-03 - 19 0.149116D-02 -0.110855D+00 0.129361D+00 -0.537864D-01 0.100708D-01 - 20 0.872627D-04 0.120849D+00 -0.236662D+00 0.609558D-01 0.163206D-01 - 21 -0.121445D-02 -0.489177D-01 0.573252D-01 -0.673942D-01 0.605611D-02 - 22 -0.505782D-03 -0.105543D-01 -0.589052D-02 0.205754D-02 -0.239412D+00 - 23 0.181362D-02 -0.236403D-01 -0.117273D-01 0.925977D-02 -0.598414D-01 - 24 0.839319D-03 -0.942124D-02 -0.261017D-02 0.410241D-02 0.942155D-01 - 25 0.405351D-04 0.870816D-02 -0.942121D-02 0.340647D-02 -0.168454D+00 - 26 0.161434D-02 0.183379D-01 -0.244863D-01 0.610409D-02 0.132082D+00 - 27 0.412476D-04 0.996381D-02 -0.824312D-02 0.296459D-02 -0.348398D-01 - 28 0.130827D-03 -0.439336D-02 -0.424174D-03 -0.118774D-01 -0.510736D-01 - 29 0.331078D-03 -0.597701D-02 0.227197D-02 -0.316239D-01 0.486162D-02 - 30 0.536052D-03 -0.206056D-02 0.245613D-03 -0.108994D-01 -0.384959D-01 - 31 -0.262944D-02 -0.357078D-03 -0.107083D-02 -0.110147D-02 -0.266967D-03 - 32 0.375376D-01 -0.235197D-02 -0.739412D-03 0.159153D-02 0.807550D-03 - 33 -0.302351D-01 -0.278826D-02 -0.456937D-03 0.258363D-02 0.113962D-02 - 11 12 13 14 15 - 11 0.507354D+00 - 12 -0.256901D-01 0.562175D+00 - 13 -0.126417D-01 0.110146D-01 -0.839707D-01 - 14 -0.439675D-02 0.243171D-02 0.278541D-01 0.557540D-01 - 15 0.179025D-02 -0.170043D-02 0.525482D-01 -0.298918D-01 0.381972D-01 - 16 0.804373D-03 -0.131543D-01 -0.138728D-01 0.267212D-02 0.178132D-01 - 17 0.378779D-02 -0.280712D-01 -0.102136D-02 0.176710D-03 0.287966D-02 - 18 0.140785D-02 -0.702968D-02 0.378075D-02 -0.559095D-03 -0.117250D-01 - 19 -0.127480D-01 0.402951D-02 -0.152830D-01 0.127850D-01 -0.130232D-02 - 20 -0.177201D-01 0.734917D-02 -0.486493D-02 0.120246D-02 0.149476D-02 - 21 -0.806696D-02 0.472603D-02 0.997091D-02 -0.632712D-02 -0.137326D-02 - 22 -0.544976D-01 0.977681D-01 0.173664D-02 -0.157318D-02 -0.108910D-02 - 23 -0.589755D-01 0.308154D-01 -0.441576D-02 -0.151024D-02 0.491701D-04 - 24 0.268432D-01 -0.913516D-01 -0.366759D-02 -0.339048D-03 0.134483D-02 - 25 0.135362D+00 -0.348510D-01 0.479897D-03 -0.475629D-03 0.202035D-03 - 26 -0.186695D+00 0.363925D-01 0.571276D-03 -0.578945D-03 -0.101581D-03 - 27 0.357006D-01 -0.589522D-01 -0.383381D-03 0.278198D-03 0.204153D-03 - 28 0.537762D-02 -0.369107D-01 0.118707D-02 -0.183448D-03 -0.111139D-02 - 29 -0.494196D-01 0.219612D-01 0.684617D-03 0.248305D-03 -0.683602D-03 - 30 0.201475D-01 -0.312619D+00 0.148862D-03 -0.851550D-04 -0.119831D-03 - 31 -0.307464D-03 0.156374D-03 -0.123922D-02 -0.677359D-03 -0.270495D-02 - 32 -0.154533D-03 -0.291655D-03 0.436512D-02 -0.807709D-03 0.146169D-02 - 33 0.159840D-03 -0.550176D-03 0.488709D-02 -0.689995D-03 -0.166725D-02 - 16 17 18 19 20 - 16 0.513124D-01 - 17 -0.213616D-02 0.502606D-01 - 18 0.833669D-01 -0.395472D-02 0.324206D+00 - 19 -0.694977D-03 0.415371D-02 0.416492D-03 0.113830D+00 - 20 0.111862D-04 0.195230D-02 -0.119253D-02 -0.131541D+00 0.253615D+00 - 21 -0.159094D-01 0.230843D-01 -0.361760D-02 0.527376D-01 -0.648765D-01 - 22 0.675025D-03 -0.859740D-04 -0.404903D-03 0.150888D-04 -0.335149D-03 - 23 0.711903D-03 0.724534D-03 -0.226110D-03 0.113867D-02 0.417507D-03 - 24 0.711976D-03 0.562028D-03 0.174848D-03 0.276826D-03 0.282573D-03 - 25 0.311032D-03 0.730795D-03 0.264327D-05 -0.848373D-03 -0.308407D-02 - 26 -0.652712D-03 0.118014D-02 0.935156D-05 -0.237054D-02 -0.370018D-02 - 27 0.761923D-03 0.457497D-03 0.257532D-03 -0.154647D-02 -0.236050D-02 - 28 0.614783D-03 -0.235020D-02 -0.923090D-03 0.135905D-04 -0.866105D-04 - 29 -0.255677D-02 -0.512143D-02 -0.186194D-02 0.824454D-03 0.124139D-02 - 30 0.101509D-04 -0.205487D-02 0.859541D-03 0.449701D-04 -0.308347D-03 - 31 -0.340989D-03 0.161857D-03 0.422818D-03 0.312180D-03 0.681490D-04 - 32 0.424119D-03 0.171139D-03 -0.400049D-03 0.366067D-03 0.207803D-03 - 33 0.352856D-03 0.431345D-05 -0.308711D-03 0.398586D-03 0.162025D-03 - 21 22 23 24 25 - 21 0.650051D-01 - 22 -0.143577D-03 0.262030D+00 - 23 -0.424813D-03 0.661323D-01 0.663342D-01 - 24 0.160350D-03 -0.105867D+00 -0.298232D-01 0.966121D-01 - 25 -0.581156D-03 -0.182842D-01 0.197768D-01 -0.584126D-02 0.182176D+00 - 26 -0.300326D-02 -0.604197D-02 0.683532D-02 -0.213335D-02 -0.143115D+00 - 27 0.313887D-03 0.956898D-02 -0.107510D-01 0.192228D-02 0.380142D-01 - 28 0.912981D-03 0.444902D-02 -0.193931D-02 0.283948D-01 -0.240092D-02 - 29 0.650713D-03 0.200541D-02 -0.150026D-02 0.797733D-02 0.807041D-03 - 30 0.720455D-03 -0.195795D-02 0.132893D-02 -0.128718D-01 -0.113313D-03 - 31 0.108376D-03 -0.120093D-04 0.645908D-04 0.130218D-04 -0.851209D-04 - 32 -0.232665D-03 -0.171988D-03 0.375304D-03 0.827229D-04 0.135295D-03 - 33 -0.383172D-03 0.359034D-04 0.270703D-03 0.139937D-03 -0.309465D-03 - 26 27 28 29 30 - 26 0.208195D+00 - 27 -0.380796D-01 0.579648D-01 - 28 0.126032D-03 -0.216200D-01 0.520581D-01 - 29 -0.119961D-02 0.231345D-01 -0.101321D-02 0.532281D-01 - 30 0.488583D-03 -0.428616D-02 0.426604D-01 -0.199131D-01 0.338872D+00 - 31 0.180070D-03 -0.256156D-04 -0.555426D-04 0.163908D-03 0.122340D-03 - 32 0.313960D-03 -0.103583D-03 -0.103216D-03 -0.528452D-04 -0.540388D-04 - 33 -0.136512D-03 -0.682643D-05 0.187774D-05 -0.742016D-04 -0.950590D-05 - 31 32 33 - 31 0.223704D+00 - 32 0.154479D+00 0.169886D+00 - 33 0.202299D+00 0.118746D+00 0.204971D+00 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal forces: - 1 - 1 0.141797D-02 - 2 0.714126D-04 - 3 0.469050D-02 - 4 0.169325D-02 - 5 0.456314D-02 - 6 -0.963405D-03 - 7 0.139121D-02 - 8 0.310573D-03 - 9 0.385993D-03 - 10 0.124201D-03 - 11 0.478240D-02 - 12 0.103868D-01 - 13 0.651134D-02 - 14 -0.721114D-03 - 15 -0.106331D-02 - 16 -0.186561D-02 - 17 -0.278599D-02 - 18 0.389420D-03 - 19 0.775257D-03 - 20 -0.537880D-04 - 21 -0.195056D-03 - 22 -0.377090D-03 - 23 -0.304592D-03 - 24 0.133470D-03 - 25 0.110664D-01 - 26 0.172277D-02 - 27 -0.825002D-04 - 28 0.335086D-03 - 29 0.340628D-03 - 30 0.338327D-03 - 31 -0.940712D-03 - 32 -0.935170D-03 - 33 -0.937471D-03 - 34 0.701772D-03 - 35 0.707314D-03 - 36 0.705013D-03 - 37 -0.566757D-04 - 38 0.622774D-03 - 39 -0.733436D-03 - Internal force constants: - 1 2 3 4 5 - 1 0.360643D+00 - 2 0.490828D-02 0.523290D+00 - 3 0.484969D-01 -0.311533D-02 0.587826D-01 - 4 0.480103D-02 -0.463853D-03 -0.784864D-02 0.312670D+00 - 5 -0.217660D-01 0.189900D-02 0.130713D+00 0.120589D-01 0.887285D-01 - 6 0.169216D-02 -0.407848D-04 -0.115730D-02 0.458066D-02 0.171891D-02 - 7 -0.763502D-03 -0.456816D-04 0.160626D-02 0.404794D-02 0.146681D-02 - 8 -0.451801D-03 0.899764D-05 0.594394D-03 0.105548D-01 -0.174062D-02 - 9 0.103159D-02 -0.274222D-03 -0.127866D-02 0.621971D-02 -0.180227D-02 - 10 0.225857D-03 -0.203483D-04 0.474265D-03 0.596299D-02 0.939855D-04 - 11 0.770524D-01 -0.485513D-02 0.316204D-03 0.441266D-03 0.312995D-03 - 12 0.609148D-01 -0.764375D-03 0.939596D-02 -0.295506D-02 0.135450D-01 - 13 -0.827782D-03 -0.257474D-04 -0.147064D-02 0.143418D-01 0.200005D-01 - 14 -0.137185D-02 0.355294D-03 0.506577D-02 0.821871D-02 -0.543461D-02 - 15 -0.220080D-02 0.166046D-03 0.620915D-03 0.672250D-02 -0.843353D-02 - 16 0.219453D-02 -0.259803D-04 -0.510680D-02 -0.101158D-01 0.229064D-03 - 17 0.401197D-02 -0.469539D-03 -0.197640D-02 -0.113457D-01 -0.343444D-02 - 18 -0.170990D-03 -0.146295D-03 0.386336D-03 -0.101170D-01 0.189351D-02 - 19 0.415973D-02 -0.593947D-03 -0.392904D-02 0.132617D-01 0.554529D-02 - 20 0.101289D-02 0.167380D-03 0.976407D-03 0.185768D-01 -0.728068D-03 - 21 -0.107802D-02 0.293677D-04 0.780718D-03 0.176155D-01 -0.292297D-02 - 22 -0.244955D-02 0.242949D-03 0.115367D-02 -0.178087D-01 -0.169821D-02 - 23 -0.121182D-02 0.158459D-03 0.989297D-03 -0.171967D-01 -0.102117D-02 - 24 -0.610194D-03 0.116848D-04 0.106407D-03 -0.168737D-01 0.773899D-03 - 25 0.375392D-02 0.167863D-03 0.281823D-01 0.152323D-03 0.265931D-01 - 26 0.552618D-02 -0.159116D-02 -0.568773D-02 -0.489786D-03 0.141906D-02 - 27 0.706672D-03 -0.814390D-03 -0.617312D-02 -0.875472D-03 -0.578141D-02 - 28 -0.740840D-03 0.268993D-03 -0.421244D-03 0.230548D-03 0.197312D-02 - 29 -0.101908D-02 0.240669D-03 0.416965D-04 0.191748D-02 0.987600D-03 - 30 -0.212682D-03 0.934893D-04 -0.127138D-02 -0.103606D-02 0.244930D-02 - 31 -0.233749D-02 0.185610D-03 0.455621D-02 0.896078D-03 -0.774776D-02 - 32 -0.261573D-02 0.157287D-03 0.501915D-02 0.258300D-02 -0.873328D-02 - 33 -0.180933D-02 0.101068D-04 0.370607D-02 -0.370530D-03 -0.727158D-02 - 34 0.257487D-02 -0.239755D-03 -0.347922D-02 -0.115715D-02 0.695199D-02 - 35 0.229663D-02 -0.268078D-03 -0.301628D-02 0.529780D-03 0.596647D-02 - 36 0.310303D-02 -0.415259D-03 -0.432936D-02 -0.242376D-02 0.742817D-02 - 37 0.328145D-04 -0.369343D-03 -0.308602D-02 -0.410147D-03 -0.274272D-02 - 38 -0.970236D-03 -0.656380D-05 0.171436D-03 0.957795D-02 -0.212596D-02 - 39 0.120387D-02 -0.346506D-03 -0.226663D-02 -0.988202D-02 -0.117543D-02 - 6 7 8 9 10 - 6 0.347713D+00 - 7 0.108647D-02 0.356221D+00 - 8 0.334869D-03 0.264153D-03 0.333357D+00 - 9 0.259465D-03 -0.761143D-03 0.275146D-02 0.348816D+00 - 10 -0.888805D-03 0.535396D-03 0.289209D-02 0.232994D-02 0.346424D+00 - 11 0.279810D-03 -0.539674D-04 -0.173812D-03 0.109719D-03 -0.117716D-03 - 12 -0.748651D-03 0.533457D-03 0.454243D-03 -0.380066D-02 0.239061D-03 - 13 -0.258081D-02 -0.325941D-02 0.264108D-02 -0.496743D-02 -0.620110D-03 - 14 0.283333D-02 -0.495829D-02 -0.416778D-03 -0.105553D-02 0.236538D-02 - 15 -0.480758D-02 0.250528D-02 -0.334459D-03 0.355188D-02 -0.947726D-03 - 16 0.139574D-02 -0.417196D-03 -0.702996D-03 0.139343D-02 -0.177141D-03 - 17 -0.596235D-03 0.143009D-02 -0.936275D-03 0.161150D-02 0.531657D-04 - 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36 -0.138013D-02 0.323367D-02 -0.629042D-03 0.587798D-02 -0.568877D-02 - 37 0.670073D-02 -0.347547D-02 0.323381D-03 0.114716D-02 0.462005D-02 - 38 -0.810912D-02 -0.975606D-03 -0.179443D-01 -0.891417D-03 -0.195033D-02 - 39 0.355001D-02 0.110114D-01 0.174685D-01 0.112956D-02 -0.553473D-02 - 21 22 23 24 25 - 21 0.104388D+00 - 22 0.135012D-01 0.495081D-01 - 23 -0.406806D-01 0.854152D-02 0.500140D-01 - 24 -0.397465D-01 0.960669D-02 0.977468D-02 0.512679D-01 - 25 -0.108066D-02 -0.407169D-04 0.596347D-03 0.918488D-03 0.763403D-01 - 26 0.543077D-03 0.111360D-03 0.755310D-04 -0.324795D-03 -0.792888D-03 - 27 0.117158D-02 0.617425D-03 -0.417837D-03 -0.856613D-04 -0.191368D-01 - 28 -0.438226D-02 0.539345D-02 -0.567677D-02 0.122751D-04 0.885057D-03 - 29 0.506505D-02 -0.606914D-02 -0.457629D-03 0.578951D-02 0.115684D-02 - 30 0.795510D-03 0.440199D-03 0.542183D-02 -0.533725D-02 -0.553127D-03 - 31 -0.396677D-02 0.547700D-02 -0.498027D-02 -0.841094D-03 -0.166127D-02 - 32 0.548055D-02 -0.598558D-02 0.238868D-03 0.493614D-02 -0.138949D-02 - 33 0.121100D-02 0.523751D-03 0.611832D-02 -0.619062D-02 -0.309946D-02 - 34 -0.609057D-02 0.486187D-02 -0.547048D-02 0.646819D-03 0.322220D-02 - 35 0.335675D-02 -0.660071D-02 -0.251339D-03 0.642405D-02 0.349398D-02 - 36 -0.912798D-03 -0.913713D-04 0.562812D-02 -0.470270D-02 0.178402D-02 - 37 -0.564900D-02 -0.183619D-02 0.157234D-02 0.150904D-03 -0.930528D-02 - 38 0.506799D-02 0.582096D-03 -0.165551D-02 -0.127434D-02 -0.290811D-02 - 39 0.224040D-02 0.178803D-02 -0.730956D-03 0.122680D-02 -0.615752D-02 - 26 27 28 29 30 - 26 0.181270D-01 - 27 0.164561D-02 0.169438D-01 - 28 -0.978533D-04 -0.223608D-02 0.104889D-01 - 29 0.321087D-04 -0.218755D-02 0.731411D-03 0.111943D-01 - 30 -0.157828D-03 -0.118659D-02 0.328721D-03 0.581874D-03 0.102657D-01 - 31 0.785986D-03 0.193844D-02 0.464219D-02 -0.499224D-02 -0.521524D-02 - 32 0.915948D-03 0.198696D-02 -0.511530D-02 0.547064D-02 -0.496209D-02 - 33 0.726012D-03 0.298792D-02 -0.551799D-02 -0.514178D-02 0.472175D-02 - 34 -0.555016D-03 -0.798814D-03 0.515470D-02 -0.485988D-02 -0.456284D-02 - 35 -0.425054D-03 -0.750291D-03 -0.460279D-02 0.560301D-02 -0.430969D-02 - 36 -0.614990D-03 0.250670D-03 -0.500548D-02 -0.500942D-02 0.537415D-02 - 37 0.115191D-04 0.810514D-02 -0.162228D-02 -0.305174D-02 -0.259174D-02 - 38 -0.445756D-04 0.331104D-02 -0.622901D-03 0.483884D-03 0.302330D-04 - 39 0.355549D-03 0.562675D-02 -0.669164D-03 -0.569383D-04 0.631624D-03 - 31 32 33 34 35 - 31 0.114221D-01 - 32 0.178768D-02 0.123736D-01 - 33 0.156468D-02 0.194089D-02 0.118044D-01 - 34 0.354585D-02 -0.646873D-02 -0.617169D-02 0.113697D-01 - 35 -0.608858D-02 0.411721D-02 -0.579548D-02 0.135512D-02 0.115609D-01 - 36 -0.631157D-02 -0.631552D-02 0.406805D-02 0.165216D-02 0.164822D-02 - 37 0.265762D-02 0.122816D-02 0.168816D-02 0.150858D-02 0.791192D-04 - 38 -0.305553D-03 0.801232D-03 0.347581D-03 -0.810364D-03 0.296421D-03 - 39 -0.423047D-05 0.607995D-03 0.129656D-02 -0.157531D-02 -0.963084D-03 - 36 37 38 39 - 36 0.120318D-01 - 37 0.539123D-03 0.192156D-01 - 38 -0.157230D-03 -0.622210D-02 0.165694D-01 - 39 -0.274521D-03 -0.428161D-02 -0.694257D-02 0.177132D-01 - Final forces over variables, Energy=-2.30674761D+02: - 1.41797306D-03 7.14126160D-05 4.69049944D-03 1.69325151D-03 - 4.56313666D-03-9.63405314D-04 1.39121228D-03 3.10573398D-04 - 3.85993002D-04 1.24200936D-04 4.78239515D-03 1.03867853D-02 - 6.51133606D-03-7.21114192D-04-1.06330673D-03-1.86560712D-03 - -2.78599229D-03 3.89420487D-04 7.75256535D-04-5.37880284D-05 - -1.95055762D-04-3.77090468D-04-3.04591570D-04 1.33469601D-04 - 1.10663797D-02 1.72276608D-03-8.25001783D-05 3.35086314D-04 - 3.40627999D-04 3.38326775D-04-9.40711737D-04-9.35170052D-04 - -9.37471276D-04 7.01772268D-04 7.07313953D-04 7.05012729D-04 - -5.66756542D-05 6.22774445D-04-7.33435818D-04 - Leave Link 716 at Thu May 23 12:19:57 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.011066380 RMS 0.003074974 - Search for a saddle point. - Step number 1 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.07208 0.00026 0.00192 0.01205 0.01771 - Eigenvalues --- 0.02852 0.03342 0.04342 0.04440 0.05540 - Eigenvalues --- 0.07667 0.09243 0.12096 0.12442 0.14688 - Eigenvalues --- 0.16144 0.18972 0.20458 0.25516 0.31996 - Eigenvalues --- 0.33629 0.34625 0.34874 0.35450 0.35781 - Eigenvalues --- 0.42291 0.52348 - Eigenvectors required to have negative eigenvalues: - R3 R5 R1 D7 D6 - 1 0.71756 -0.63612 -0.12881 -0.08963 -0.08251 - A3 D11 D1 D8 D9 - 1 0.07851 0.07755 0.07580 -0.07376 0.06880 - RFO step: Lambda0=2.744907172D-05 Lambda=-2.86193724D-03. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.09746301 RMS(Int)= 0.01539645 - Iteration 2 RMS(Cart)= 0.02341008 RMS(Int)= 0.00085470 - Iteration 3 RMS(Cart)= 0.00081411 RMS(Int)= 0.00013464 - Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00013463 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013463 - ITry= 1 IFail=0 DXMaxC= 3.55D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62821 0.00142 0.00000 -0.00547 -0.00547 2.62275 - R2 1.82304 0.00007 0.00000 0.00074 0.00074 1.82378 - R3 2.24959 0.00469 0.00000 -0.02474 -0.02474 2.22485 - R4 2.83189 0.00169 0.00000 0.00107 0.00107 2.83297 - R5 2.48498 0.00456 0.00000 0.02883 0.02883 2.51381 - R6 2.05684 -0.00096 0.00000 -0.00161 -0.00161 2.05522 - R7 2.04867 0.00139 0.00000 0.00401 0.00401 2.05268 - R8 2.06698 0.00031 0.00000 0.00072 0.00072 2.06770 - R9 2.05606 0.00039 0.00000 0.00328 0.00328 2.05934 - R10 2.05706 0.00012 0.00000 0.00017 0.00017 2.05723 - A1 1.77586 0.00478 0.00000 0.02360 0.02360 1.79946 - A2 1.77177 0.01039 0.00000 0.03538 0.03538 1.80715 - A3 1.76918 0.00651 0.00000 0.03462 0.03448 1.80365 - A4 2.02270 -0.00072 0.00000 -0.00166 -0.00206 2.02063 - A5 2.03814 -0.00106 0.00000 0.00232 0.00250 2.04064 - A6 1.74765 -0.00187 0.00000 0.02024 0.02000 1.76764 - A7 1.84977 -0.00279 0.00000 -0.03911 -0.03907 1.81070 - A8 1.98382 0.00039 0.00000 -0.01164 -0.01158 1.97223 - A9 1.93083 0.00078 0.00000 0.00461 0.00461 1.93544 - A10 1.92977 -0.00005 0.00000 -0.00109 -0.00109 1.92869 - A11 1.94146 -0.00020 0.00000 0.00068 0.00068 1.94214 - A12 1.88411 -0.00038 0.00000 -0.00307 -0.00307 1.88105 - A13 1.88175 -0.00030 0.00000 0.00020 0.00019 1.88194 - A14 1.89412 0.00013 0.00000 -0.00152 -0.00152 1.89259 - A15 2.74701 0.01107 0.00000 0.16329 0.16329 2.91030 - D1 -1.77863 0.00172 0.00000 0.09938 0.09938 -1.67924 - D2 -0.56239 -0.00008 0.00000 0.17372 0.17372 -0.38867 - D3 3.04138 0.00034 0.00000 0.00402 0.00404 3.04542 - D4 0.95505 0.00034 0.00000 0.00558 0.00560 0.96065 - D5 -1.15082 0.00034 0.00000 0.00778 0.00780 -1.14301 - D6 1.16899 -0.00094 0.00000 -0.03881 -0.03885 1.13013 - D7 -0.91735 -0.00094 0.00000 -0.03725 -0.03729 -0.95464 - D8 -3.02321 -0.00094 0.00000 -0.03505 -0.03509 -3.05830 - D9 -1.24190 0.00070 0.00000 -0.01977 -0.01976 -1.26166 - D10 2.95495 0.00071 0.00000 -0.01821 -0.01820 2.93675 - D11 0.84909 0.00071 0.00000 -0.01601 -0.01600 0.83309 - D12 -0.73649 -0.00006 0.00000 0.04077 0.04026 -0.69622 - D13 1.34456 0.00062 0.00000 0.05667 0.05705 1.40161 - D14 -2.87250 -0.00073 0.00000 0.03842 0.03855 -2.83395 - Item Value Threshold Converged? - Maximum Force 0.011066 0.000450 NO - RMS Force 0.003075 0.000300 NO - Maximum Displacement 0.354598 0.001800 NO - RMS Displacement 0.115704 0.001200 NO - Predicted change in Energy=-1.538193D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:19:57 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.619649 -0.533789 0.139537 - 2 8 0 1.219620 0.613957 -0.530474 - 3 6 0 -1.104937 0.692461 0.361075 - 4 6 0 -1.592500 -0.620944 -0.172480 - 5 1 0 0.122463 0.791622 -0.142132 - 6 1 0 -0.900157 0.722474 1.428777 - 7 1 0 -1.605105 1.586344 -0.000461 - 8 1 0 -2.569701 -0.874876 0.249215 - 9 1 0 -0.899421 -1.420199 0.089054 - 10 1 0 -1.693913 -0.594004 -1.256053 - 11 1 0 2.105365 -0.186435 0.897722 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.387897 0.000000 - 3 C 2.996020 2.490901 0.000000 - 4 C 3.228444 3.092111 1.499143 0.000000 - 5 H 2.019311 1.177339 1.330249 2.222017 0.000000 - 6 H 3.096733 2.888579 1.087577 2.201848 1.875710 - 7 H 3.861813 3.034060 1.086233 2.214016 1.906868 - 8 H 4.204643 4.145298 2.148160 1.094181 3.190316 - 9 H 2.670952 3.001989 2.139992 1.089756 2.447416 - 10 H 3.595969 3.236404 2.148717 1.088642 2.541653 - 11 H 0.965101 1.861428 3.371422 3.874059 2.443316 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.812717 0.000000 - 8 H 2.594277 2.655257 0.000000 - 9 H 2.527035 3.089548 1.764332 0.000000 - 10 H 3.093780 2.517601 1.764008 1.767238 0.000000 - 11 H 3.184540 4.209164 4.769775 3.347365 4.386271 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.25D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.567908 -0.600998 0.221243 - 2 8 0 1.218397 0.543988 -0.480973 - 3 6 0 -1.130639 0.695670 0.333651 - 4 6 0 -1.633862 -0.614741 -0.192673 - 5 1 0 0.114256 0.755542 -0.131337 - 6 1 0 -0.959242 0.739858 1.406728 - 7 1 0 -1.596406 1.594928 -0.059158 - 8 1 0 -2.630064 -0.836934 0.201590 - 9 1 0 -0.969780 -1.425960 0.104795 - 10 1 0 -1.700039 -0.604830 -1.279256 - 11 1 0 2.037839 -0.252098 0.988611 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0838261 3.6268387 3.2334346 - Leave Link 202 at Thu May 23 12:19:58 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 128.9242501621 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:19:58 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.04D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:19:58 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:19:58 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-34053.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999759 -0.021171 0.005549 0.001453 Ang= -2.51 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.616574386502 - Leave Link 401 at Thu May 23 12:19:59 2019, MaxMem= 671088640 cpu: 11.5 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.646898280940 - DIIS: error= 5.94D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.646898280940 IErMin= 1 ErrMin= 5.94D-03 - ErrMax= 5.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-02 BMatP= 8.23D-02 - IDIUse=3 WtCom= 9.41D-01 WtEn= 5.94D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.825 Goal= None Shift= 0.000 - Gap= 0.852 Goal= None Shift= 0.000 - GapD= 0.825 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=6.71D-04 MaxDP=1.72D-02 OVMax= 4.71D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.674059267944 Delta-E= -0.027160987005 Rises=F Damp=F - DIIS: error= 2.34D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.674059267944 IErMin= 2 ErrMin= 2.34D-03 - ErrMax= 2.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-03 BMatP= 8.23D-02 - IDIUse=3 WtCom= 9.77D-01 WtEn= 2.34D-02 - Coeff-Com: -0.943D-01 0.109D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.921D-01 0.109D+01 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=2.08D-04 MaxDP=5.15D-03 DE=-2.72D-02 OVMax= 2.06D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.675532603283 Delta-E= -0.001473335338 Rises=F Damp=F - DIIS: error= 1.64D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.675532603283 IErMin= 3 ErrMin= 1.64D-03 - ErrMax= 1.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-03 BMatP= 4.56D-03 - IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02 - Coeff-Com: -0.884D-01 0.572D+00 0.516D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.870D-01 0.563D+00 0.524D+00 - Gap= 0.358 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=8.23D-05 MaxDP=3.11D-03 DE=-1.47D-03 OVMax= 9.08D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.676227639925 Delta-E= -0.000695036642 Rises=F Damp=F - DIIS: error= 4.97D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.676227639925 IErMin= 4 ErrMin= 4.97D-04 - ErrMax= 4.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-04 BMatP= 4.03D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.97D-03 - Coeff-Com: -0.734D-02-0.416D-01 0.172D+00 0.877D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.730D-02-0.414D-01 0.171D+00 0.878D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=4.65D-05 MaxDP=1.49D-03 DE=-6.95D-04 OVMax= 8.89D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.676340919500 Delta-E= -0.000113279576 Rises=F Damp=F - DIIS: error= 2.59D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.676340919500 IErMin= 5 ErrMin= 2.59D-04 - ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-05 BMatP= 2.99D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 - Coeff-Com: 0.825D-02-0.974D-01 0.964D-02 0.419D+00 0.660D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.823D-02-0.972D-01 0.962D-02 0.418D+00 0.661D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.15D-05 MaxDP=9.92D-04 DE=-1.13D-04 OVMax= 4.57D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.676373824747 Delta-E= -0.000032905247 Rises=F Damp=F - DIIS: error= 1.34D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.676373824747 IErMin= 6 ErrMin= 1.34D-04 - ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 6.97D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 - Coeff-Com: 0.385D-02-0.193D-01-0.355D-01-0.705D-01 0.163D+00 0.959D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.385D-02-0.193D-01-0.354D-01-0.704D-01 0.162D+00 0.959D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.80D-05 MaxDP=7.19D-04 DE=-3.29D-05 OVMax= 4.98D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.676390407281 Delta-E= -0.000016582533 Rises=F Damp=F - DIIS: error= 9.25D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.676390407281 IErMin= 7 ErrMin= 9.25D-05 - ErrMax= 9.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-06 BMatP= 1.22D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.265D-02 0.356D-01-0.745D-02-0.171D+00-0.261D+00 0.149D+00 - Coeff-Com: 0.126D+01 - Coeff: -0.265D-02 0.356D-01-0.745D-02-0.171D+00-0.261D+00 0.149D+00 - Coeff: 0.126D+01 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=1.85D-05 MaxDP=6.78D-04 DE=-1.66D-05 OVMax= 4.68D-03 - - Cycle 8 Pass 0 IDiag 1: - E= -230.676399577907 Delta-E= -0.000009170626 Rises=F Damp=F - DIIS: error= 4.07D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.676399577907 IErMin= 8 ErrMin= 4.07D-05 - ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-07 BMatP= 4.02D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.193D-02 0.168D-01 0.757D-02-0.323D-01-0.123D+00-0.206D+00 - Coeff-Com: 0.388D+00 0.951D+00 - Coeff: -0.193D-02 0.168D-01 0.757D-02-0.323D-01-0.123D+00-0.206D+00 - Coeff: 0.388D+00 0.951D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=8.13D-06 MaxDP=3.02D-04 DE=-9.17D-06 OVMax= 2.14D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 9 Pass 1 IDiag 1: - E= -230.676410834464 Delta-E= -0.000011256557 Rises=F Damp=F - DIIS: error= 2.24D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.676410834464 IErMin= 1 ErrMin= 2.24D-05 - ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-07 BMatP= 8.00D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=8.13D-06 MaxDP=3.02D-04 DE=-1.13D-05 OVMax= 3.42D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.676411080464 Delta-E= -0.000000246000 Rises=F Damp=F - DIIS: error= 1.07D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.676411080464 IErMin= 2 ErrMin= 1.07D-05 - ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-08 BMatP= 8.00D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.397D-01 0.960D+00 - Coeff: 0.397D-01 0.960D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=1.13D-06 MaxDP=4.34D-05 DE=-2.46D-07 OVMax= 2.72D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.676411141593 Delta-E= -0.000000061129 Rises=F Damp=F - DIIS: error= 1.10D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.676411141593 IErMin= 2 ErrMin= 1.07D-05 - ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-08 BMatP= 8.28D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.606D-01 0.448D+00 0.612D+00 - Coeff: -0.606D-01 0.448D+00 0.612D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=5.88D-07 MaxDP=1.90D-05 DE=-6.11D-08 OVMax= 1.48D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.676411173984 Delta-E= -0.000000032391 Rises=F Damp=F - DIIS: error= 5.36D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.676411173984 IErMin= 4 ErrMin= 5.36D-06 - ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 5.93D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.103D-01-0.265D+00-0.117D-01 0.129D+01 - Coeff: -0.103D-01-0.265D+00-0.117D-01 0.129D+01 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=8.02D-07 MaxDP=3.38D-05 DE=-3.24D-08 OVMax= 2.10D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.676411199011 Delta-E= -0.000000025028 Rises=F Damp=F - DIIS: error= 3.17D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.676411199011 IErMin= 5 ErrMin= 3.17D-06 - ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-09 BMatP= 1.27D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.246D-01-0.376D+00-0.287D+00 0.697D+00 0.942D+00 - Coeff: 0.246D-01-0.376D+00-0.287D+00 0.697D+00 0.942D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=6.60D-07 MaxDP=2.47D-05 DE=-2.50D-08 OVMax= 1.61D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.676411208793 Delta-E= -0.000000009782 Rises=F Damp=F - DIIS: error= 9.50D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.676411208793 IErMin= 6 ErrMin= 9.50D-07 - ErrMax= 9.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-10 BMatP= 5.87D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.867D-02-0.702D-01-0.806D-01-0.151D-01 0.293D+00 0.864D+00 - Coeff: 0.867D-02-0.702D-01-0.806D-01-0.151D-01 0.293D+00 0.864D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=1.96D-07 MaxDP=7.39D-06 DE=-9.78D-09 OVMax= 4.84D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.676411209759 Delta-E= -0.000000000966 Rises=F Damp=F - DIIS: error= 5.56D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.676411209759 IErMin= 7 ErrMin= 5.56D-07 - ErrMax= 5.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-10 BMatP= 8.41D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.375D-02 0.896D-01 0.554D-01-0.251D+00-0.151D+00 0.524D+00 - Coeff-Com: 0.737D+00 - Coeff: -0.375D-02 0.896D-01 0.554D-01-0.251D+00-0.151D+00 0.524D+00 - Coeff: 0.737D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=9.07D-08 MaxDP=3.50D-06 DE=-9.66D-10 OVMax= 2.14D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.676411209978 Delta-E= -0.000000000218 Rises=F Damp=F - DIIS: error= 1.76D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.676411209978 IErMin= 8 ErrMin= 1.76D-07 - ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-11 BMatP= 4.28D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.282D-02 0.411D-01 0.330D-01-0.771D-01-0.100D+00 0.935D-02 - Coeff-Com: 0.200D+00 0.897D+00 - Coeff: -0.282D-02 0.411D-01 0.330D-01-0.771D-01-0.100D+00 0.935D-02 - Coeff: 0.200D+00 0.897D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=2.76D-08 MaxDP=9.30D-07 DE=-2.18D-10 OVMax= 6.01D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -230.676411209995 Delta-E= -0.000000000018 Rises=F Damp=F - DIIS: error= 3.66D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.676411209995 IErMin= 9 ErrMin= 3.66D-08 - ErrMax= 3.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 2.43D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.273D-03-0.815D-02-0.503D-02 0.248D-01 0.134D-01-0.588D-01 - Coeff-Com: -0.679D-01 0.213D-01 0.108D+01 - Coeff: 0.273D-03-0.815D-02-0.503D-02 0.248D-01 0.134D-01-0.588D-01 - Coeff: -0.679D-01 0.213D-01 0.108D+01 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=6.58D-09 MaxDP=1.57D-07 DE=-1.77D-11 OVMax= 9.98D-07 - - SCF Done: E(UM062X) = -230.676411210 A.U. after 17 cycles - NFock= 17 Conv=0.66D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 - = 0.000000000000E+00 - KE= 2.294660601546D+02 PE=-7.990907894878D+02 EE= 2.100240679611D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7597, after 0.7500 - Leave Link 502 at Thu May 23 12:20:30 2019, MaxMem= 671088640 cpu: 381.2 elap: 31.7 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.58D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 33. - PRISM was handed 670704586 working-precision words and 3341 shell-pairs - IPart= 0 NShTot= 3341 NBatch= 63 AvBLen= 53.0 - PrSmSu: NxtVal= 34. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33458961 working-precision words and 3398 shell-pairs - PRISM was handed 33458961 working-precision words and 3398 shell-pairs - PRISM was handed 33458961 working-precision words and 3398 shell-pairs - PRISM was handed 33458961 working-precision words and 3398 shell-pairs - PRISM was handed 33458961 working-precision words and 3398 shell-pairs - PRISM was handed 33458961 working-precision words and 3398 shell-pairs - PRISM was handed 33458961 working-precision words and 3398 shell-pairs - PRISM was handed 33458961 working-precision words and 3398 shell-pairs - PRISM was handed 33458961 working-precision words and 3398 shell-pairs - PRISM was handed 33458961 working-precision words and 3398 shell-pairs - PRISM was handed 33458961 working-precision words and 3398 shell-pairs - PRISM was handed 33458961 working-precision words and 3398 shell-pairs - PRISM was handed 33458961 working-precision words and 3398 shell-pairs - PRISM was handed 33458961 working-precision words and 3398 shell-pairs - PRISM was handed 33458961 working-precision words and 3398 shell-pairs - PRISM was handed 33458961 working-precision words and 3398 shell-pairs - PRISM was handed 33458961 working-precision words and 3398 shell-pairs - PRISM was handed 33458961 working-precision words and 3398 shell-pairs - PRISM was handed 33458961 working-precision words and 3398 shell-pairs - PRISM was handed 33458961 working-precision words and 3398 shell-pairs - IPart= 14 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 11 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 0 NShTot= 213 NBatch= 67 AvBLen= 3.2 - IPart= 13 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 7 NShTot= 172 NBatch= 31 AvBLen= 5.5 - IPart= 12 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 15 NShTot= 157 NBatch= 25 AvBLen= 6.3 - IPart= 18 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 5 NShTot= 177 NBatch= 36 AvBLen= 4.9 - IPart= 1 NShTot= 201 NBatch= 56 AvBLen= 3.6 - IPart= 2 NShTot= 192 NBatch= 47 AvBLen= 4.1 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 6 NShTot= 175 NBatch= 34 AvBLen= 5.1 - IPart= 19 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 3 NShTot= 192 NBatch= 47 AvBLen= 4.1 - IPart= 16 NShTot= 153 NBatch= 21 AvBLen= 7.3 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 4 NShTot= 179 NBatch= 37 AvBLen= 4.8 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33472279 working-precision words and 3255 shell-pairs - PRISM was handed 33472279 working-precision words and 3255 shell-pairs - PRISM was handed 33472279 working-precision words and 3255 shell-pairs - PRISM was handed 33472279 working-precision words and 3255 shell-pairs - PRISM was handed 33472279 working-precision words and 3255 shell-pairs - PRISM was handed 33472279 working-precision words and 3255 shell-pairs - PRISM was handed 33472279 working-precision words and 3255 shell-pairs - PRISM was handed 33472279 working-precision words and 3255 shell-pairs - PRISM was handed 33472279 working-precision words and 3255 shell-pairs - PRISM was handed 33472279 working-precision words and 3255 shell-pairs - PRISM was handed 33472279 working-precision words and 3255 shell-pairs - PRISM was handed 33472279 working-precision words and 3255 shell-pairs - PRISM was handed 33472279 working-precision words and 3255 shell-pairs - PRISM was handed 33472279 working-precision words and 3255 shell-pairs - PRISM was handed 33472279 working-precision words and 3255 shell-pairs - PRISM was handed 33472279 working-precision words and 3255 shell-pairs - PRISM was handed 33472279 working-precision words and 3255 shell-pairs - PRISM was handed 33472279 working-precision words and 3255 shell-pairs - PRISM was handed 33472279 working-precision words and 3255 shell-pairs - PRISM was handed 33472279 working-precision words and 3255 shell-pairs - IPart= 19 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 11 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 7 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 13 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 8 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 14 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 12 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 10 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 0 NShTot= 2222 NBatch= 202 AvBLen= 11.0 - IPart= 6 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 15 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 17 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 1 NShTot= 2101 NBatch= 191 AvBLen= 11.0 - IPart= 18 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 9 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 3 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 16 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 5 NShTot= 1848 NBatch= 168 AvBLen= 11.0 - IPart= 4 NShTot= 1859 NBatch= 169 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -3.804650115394D-01 Y= 1.561573475721D-01 Z= 7.257781592177D-01 - I= 1 X= 4.376112996802D+00 Y= -9.069074014656D+00 Z= 1.345468625171D+00 - I= 2 X= 3.815042918310D+00 Y= 7.365025542980D+00 Z= -6.335275767770D+00 - I= 3 X= -2.978889254890D+00 Y= 2.922513602738D+00 Z= 1.371175427379D+00 - I= 4 X= -3.555615289071D+00 Y= -2.284358317337D+00 Z= -6.687383516581D-01 - I= 5 X= -2.919700570384D-01 Y= 6.267564440855D-01 Z= 2.676520574159D-02 - I= 6 X= 2.468798993024D-01 Y= 4.911889412360D-01 Z= 3.217623532071D+00 - I= 7 X= -1.514907752414D+00 Y= 2.868963251230D+00 Z= -9.586098677162D-01 - I= 8 X= -2.757721314340D+00 Y= -9.014364837912D-01 Z= 8.592334441701D-01 - I= 9 X= 1.114863083582D+00 Y= -2.702846436686D+00 Z= 6.843740122840D-01 - I= 10 X= -6.315316706137D-01 Y= -3.498148390919D-01 Z= -3.048087263796D+00 - I= 11 X= 2.177736440370D+00 Y= 1.033082309292D+00 Z= 3.506071004124D+00 - Leave Link 701 at Thu May 23 12:20:30 2019, MaxMem= 671088640 cpu: 4.2 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:20:31 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670726779 working-precision words and 3343 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5589496 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468640 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468640 working-precision words and 3343 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468640 working-precision words and 3343 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468640 working-precision words and 3343 shell-pairs - PrismC was handed 33468640 working-precision words and 3343 shell-pairs - PrismC was handed 33468640 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468640 working-precision words and 3343 shell-pairs - PrismC was handed 33468640 working-precision words and 3343 shell-pairs - PrismC was handed 33468640 working-precision words and 3343 shell-pairs - PrismC was handed 33468640 working-precision words and 3343 shell-pairs - PrismC was handed 33468640 working-precision words and 3343 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468640 working-precision words and 3343 shell-pairs - PrismC was handed 33468640 working-precision words and 3343 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468640 working-precision words and 3343 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468640 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468640 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468640 working-precision words and 3343 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468640 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468640 working-precision words and 3343 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468640 working-precision words and 3343 shell-pairs - IPart= 8 NShTot= 228721 NShNF= 228721 NShFF= 0 MinMC= 7 - NShCPU= 228721 NBCPU= 5796 AvBCPU= 39.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 238893 NShNF= 238893 NShFF= 0 MinMC= 7 - NShCPU= 238893 NBCPU= 5580 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 221813 NShNF= 221813 NShFF= 0 MinMC= 7 - NShCPU= 221813 NBCPU= 5867 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 237698 NShNF= 237698 NShFF= 0 MinMC= 7 - NShCPU= 237698 NBCPU= 5710 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 248843 NShNF= 248843 NShFF= 0 MinMC= 7 - NShCPU= 248843 NBCPU= 5658 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 247175 NShNF= 247175 NShFF= 0 MinMC= 7 - NShCPU= 247175 NBCPU= 5840 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 221557 NShNF= 221557 NShFF= 0 MinMC= 7 - NShCPU= 221557 NBCPU= 5630 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 230809 NShNF= 230809 NShFF= 0 MinMC= 7 - NShCPU= 230809 NBCPU= 5557 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 241706 NShNF= 241706 NShFF= 0 MinMC= 7 - NShCPU= 241706 NBCPU= 5914 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 233429 NShNF= 233429 NShFF= 0 MinMC= 7 - NShCPU= 233429 NBCPU= 5961 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 233172 NShNF= 233172 NShFF= 0 MinMC= 7 - NShCPU= 233172 NBCPU= 5525 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 253939 NShNF= 253939 NShFF= 0 MinMC= 7 - NShCPU= 253939 NBCPU= 6256 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 252723 NShNF= 252723 NShFF= 0 MinMC= 7 - NShCPU= 252723 NBCPU= 5533 AvBCPU= 45.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 231774 NShNF= 231774 NShFF= 0 MinMC= 7 - NShCPU= 231774 NBCPU= 5487 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 239167 NShNF= 239167 NShFF= 0 MinMC= 7 - NShCPU= 239167 NBCPU= 5828 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 225730 NShNF= 225730 NShFF= 0 MinMC= 7 - NShCPU= 225730 NBCPU= 5851 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 250773 NShNF= 250773 NShFF= 0 MinMC= 7 - NShCPU= 250773 NBCPU= 5875 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 257845 NShNF= 257845 NShFF= 0 MinMC= 7 - NShCPU= 257845 NBCPU= 5951 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 245781 NShNF= 245781 NShFF= 0 MinMC= 7 - NShCPU= 245781 NBCPU= 5752 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 230954 NShNF= 230954 NShFF= 0 MinMC= 7 - NShCPU= 230954 NBCPU= 5628 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5997569 LenVP= 33468641 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 3 11900 of 13288 points in 12 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9762 of 11006 points in 13 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11160 of 12320 points in 11 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11674 of 13324 points in 14 batches and 93 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10789 of 11658 points in 10 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10225 of 10760 points in 8 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 9764 of 10564 points in 10 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 11805 of 13576 points in 13 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 9601 of 10072 points in 10 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10904 of 12256 points in 13 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11571 of 12916 points in 13 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10907 of 12256 points in 13 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 13115 of 15136 points in 14 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10341 of 10648 points in 10 batches and 41 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 11648 of 12762 points in 11 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11456 of 12678 points in 11 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 12299 of 13316 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10124 of 10690 points in 9 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 14005 of 15558 points in 13 batches and 103 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10802 of 11364 points in 9 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -3.804650115394D-01 Y= 1.561573475721D-01 Z= 7.257781592177D-01 - I= 1 X= -5.225873435659D-04 Y= 4.336748027125D-04 Z= 5.273153637364D-05 - I= 2 X= -5.724512098770D-04 Y= -8.024216961289D-04 Z= 3.185588214638D-04 - I= 3 X= 6.082546639199D-04 Y= -1.182803638518D-04 Z= -5.348674092558D-04 - I= 4 X= 4.324878288799D-04 Y= 6.368446591676D-05 Z= -2.207629859108D-04 - I= 5 X= -2.876826546391D-04 Y= 3.749584662361D-04 Z= -2.302453012856D-04 - I= 6 X= 1.332944668238D-04 Y= -2.269268645627D-04 Z= 1.981698031885D-04 - I= 7 X= -1.107710208470D-05 Y= 4.793967608485D-05 Z= 2.680459668819D-04 - I= 8 X= 2.754286598083D-05 Y= 2.808007414024D-05 Z= -1.294401734409D-05 - I= 9 X= 1.349974472975D-04 Y= 6.113353897597D-05 Z= 1.918313510609D-04 - I= 10 X= -1.395376174818D-05 Y= 7.255984544485D-05 Z= -4.398992301535D-06 - I= 11 X= 7.117479894747D-05 Y= 6.559805507900D-05 Z= -2.611877290004D-05 - Leave Link 703 at Thu May 23 12:20:35 2019, MaxMem= 671088640 cpu: 90.3 elap: 4.5 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 412 IFX = 451 IFXYZ = 484 - IFFX = 517 IFFFX = 517 IFLen = 39 - IFFLen= 0 IFFFLn= 0 IEDerv= 517 - LEDerv= 1637 IFroze= 2562 ICStrt= 98176 - Dipole =-3.80465012D-01 1.56157348D-01 7.25778159D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000522587 0.000433675 0.000052732 - 2 8 -0.000572451 -0.000802422 0.000318559 - 3 6 0.000608255 -0.000118280 -0.000534867 - 4 6 0.000432488 0.000063684 -0.000220763 - 5 1 -0.000287683 0.000374958 -0.000230245 - 6 1 0.000133294 -0.000226927 0.000198170 - 7 1 -0.000011077 0.000047940 0.000268046 - 8 1 0.000027543 0.000028080 -0.000012944 - 9 1 0.000134997 0.000061134 0.000191831 - 10 1 -0.000013954 0.000072560 -0.000004399 - 11 1 0.000071175 0.000065598 -0.000026119 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000802422 RMS 0.000300609 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000531121 -0.000419420 -0.000077132 - 2 8 0.000541973 0.000821931 -0.000322112 - 3 6 -0.000593411 0.000093721 0.000555992 - 4 6 -0.000423445 -0.000078333 0.000233229 - 5 1 0.000304093 -0.000371510 0.000214187 - 6 1 -0.000145157 0.000226878 -0.000189711 - 7 1 0.000003601 -0.000043026 -0.000269082 - 8 1 -0.000026412 -0.000028983 0.000013306 - 9 1 -0.000139571 -0.000061200 -0.000188509 - 10 1 0.000015868 -0.000072251 0.000002646 - 11 1 -0.000068661 -0.000067807 0.000027185 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000821931 RMS 0.000300609 - Final forces over variables, Energy=-2.30676411D+02: - 1.41797306D-03 7.14126160D-05 4.69049944D-03 1.69325151D-03 - 4.56313666D-03-9.63405314D-04 1.39121228D-03 3.10573398D-04 - 3.85993002D-04 1.24200936D-04 4.78239515D-03 1.03867853D-02 - 6.51133606D-03-7.21114192D-04-1.06330673D-03-1.86560712D-03 - -2.78599229D-03 3.89420487D-04 7.75256535D-04-5.37880284D-05 - -1.95055762D-04-3.77090468D-04-3.04591570D-04 1.33469601D-04 - 1.10663797D-02 1.72276608D-03-8.25001783D-05 3.35086314D-04 - 3.40627999D-04 3.38326775D-04-9.40711737D-04-9.35170052D-04 - -9.37471276D-04 7.01772268D-04 7.07313953D-04 7.05012729D-04 - -5.66756542D-05 6.22774445D-04-7.33435818D-04 - Leave Link 716 at Thu May 23 12:20:35 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002049609 RMS 0.000528981 - Search for a saddle point. - Step number 2 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 - ITU= 0 0 - Eigenvalues --- -0.07208 0.00029 0.00211 0.01102 0.01853 - Eigenvalues --- 0.02847 0.03339 0.04339 0.04438 0.05494 - Eigenvalues --- 0.07653 0.09239 0.12088 0.12359 0.14686 - Eigenvalues --- 0.16142 0.18978 0.20345 0.25165 0.31978 - Eigenvalues --- 0.33622 0.34623 0.34872 0.35449 0.35780 - Eigenvalues --- 0.42203 0.52348 - Eigenvectors required to have negative eigenvalues: - R3 R5 R1 D7 D6 - 1 -0.71688 0.63676 0.12901 0.08942 0.08241 - A3 D11 D1 D8 D9 - 1 -0.07767 -0.07716 -0.07663 0.07358 -0.06833 - RFO step: Lambda0=1.231306990D-08 Lambda=-2.17704148D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.04673150 RMS(Int)= 0.00363725 - Iteration 2 RMS(Cart)= 0.00611150 RMS(Int)= 0.00007890 - Iteration 3 RMS(Cart)= 0.00007363 RMS(Int)= 0.00003043 - Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003043 - ITry= 1 IFail=0 DXMaxC= 1.43D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62275 0.00051 0.00000 0.00092 0.00092 2.62366 - R2 1.82378 -0.00004 0.00000 0.00001 0.00001 1.82379 - R3 2.22485 0.00101 0.00000 0.00020 0.00020 2.22505 - R4 2.83297 0.00037 0.00000 0.00049 0.00049 2.83345 - R5 2.51381 0.00127 0.00000 0.00443 0.00443 2.51823 - R6 2.05522 -0.00021 0.00000 -0.00058 -0.00058 2.05464 - R7 2.05268 0.00005 0.00000 0.00034 0.00034 2.05302 - R8 2.06770 0.00004 0.00000 0.00017 0.00017 2.06787 - R9 2.05934 -0.00009 0.00000 -0.00010 -0.00010 2.05924 - R10 2.05723 -0.00001 0.00000 -0.00006 -0.00006 2.05717 - A1 1.79946 0.00011 0.00000 0.00003 0.00003 1.79949 - A2 1.80715 0.00105 0.00000 0.00334 0.00334 1.81049 - A3 1.80365 0.00115 0.00000 0.01135 0.01130 1.81496 - A4 2.02063 0.00001 0.00000 0.00329 0.00320 2.02383 - A5 2.04064 -0.00034 0.00000 -0.00439 -0.00437 2.03627 - A6 1.76764 -0.00035 0.00000 0.01125 0.01116 1.77881 - A7 1.81070 -0.00051 0.00000 -0.01695 -0.01693 1.79378 - A8 1.97223 0.00010 0.00000 -0.00292 -0.00289 1.96935 - A9 1.93544 -0.00003 0.00000 -0.00097 -0.00097 1.93447 - A10 1.92869 0.00029 0.00000 0.00439 0.00439 1.93308 - A11 1.94214 0.00002 0.00000 -0.00056 -0.00056 1.94158 - A12 1.88105 -0.00010 0.00000 -0.00083 -0.00083 1.88022 - A13 1.88194 -0.00002 0.00000 0.00029 0.00029 1.88223 - A14 1.89259 -0.00018 0.00000 -0.00247 -0.00247 1.89012 - A15 2.91030 0.00205 0.00000 0.05511 0.05511 2.96541 - D1 -1.67924 0.00012 0.00000 0.00392 0.00392 -1.67532 - D2 -0.38867 0.00051 0.00000 0.05729 0.05729 -0.33137 - D3 3.04542 0.00012 0.00000 -0.00022 -0.00020 3.04522 - D4 0.96065 0.00007 0.00000 -0.00141 -0.00139 0.95925 - D5 -1.14301 0.00009 0.00000 -0.00088 -0.00085 -1.14387 - D6 1.13013 -0.00016 0.00000 -0.02179 -0.02181 1.10832 - D7 -0.95464 -0.00020 0.00000 -0.02298 -0.02301 -0.97765 - D8 -3.05830 -0.00019 0.00000 -0.02245 -0.02247 -3.08077 - D9 -1.26166 0.00008 0.00000 -0.01554 -0.01554 -1.27719 - D10 2.93675 0.00004 0.00000 -0.01673 -0.01673 2.92002 - D11 0.83309 0.00005 0.00000 -0.01619 -0.01619 0.81690 - D12 -0.69622 0.00005 0.00000 0.05350 0.05342 -0.64280 - D13 1.40161 0.00035 0.00000 0.06567 0.06576 1.46737 - D14 -2.83395 0.00015 0.00000 0.06081 0.06080 -2.77314 - Item Value Threshold Converged? - Maximum Force 0.002050 0.000450 NO - RMS Force 0.000529 0.000300 NO - Maximum Displacement 0.142503 0.001800 NO - RMS Displacement 0.052222 0.001200 NO - Predicted change in Energy=-1.110431D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:20:35 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.649727 -0.526511 0.064128 - 2 8 0 1.236913 0.679854 -0.485305 - 3 6 0 -1.115364 0.694160 0.362223 - 4 6 0 -1.593376 -0.627554 -0.160057 - 5 1 0 0.128179 0.794897 -0.106022 - 6 1 0 -0.956266 0.752097 1.436229 - 7 1 0 -1.596523 1.580763 -0.041153 - 8 1 0 -2.581505 -0.870751 0.242296 - 9 1 0 -0.911392 -1.426677 0.129346 - 10 1 0 -1.668321 -0.618799 -1.246046 - 11 1 0 2.109291 -0.254870 0.868144 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.388383 0.000000 - 3 C 3.037207 2.500343 0.000000 - 4 C 3.252412 3.134587 1.499400 0.000000 - 5 H 2.022418 1.177447 1.332592 2.233839 0.000000 - 6 H 3.210716 2.916769 1.087271 2.203968 1.885839 - 7 H 3.871669 3.006204 1.086411 2.211518 1.896415 - 8 H 4.248949 4.184984 2.147765 1.094272 3.199702 - 9 H 2.715490 3.070909 2.143311 1.089703 2.464040 - 10 H 3.568545 3.271943 2.148523 1.088608 2.554526 - 11 H 0.965106 1.861875 3.399267 3.860807 2.444548 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.810876 0.000000 - 8 H 2.588535 2.657151 0.000000 - 9 H 2.541065 3.089201 1.763827 0.000000 - 10 H 3.095315 2.508982 1.764241 1.765591 0.000000 - 11 H 3.276331 4.234315 4.772270 3.323173 4.344260 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.67D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.584780 -0.619937 0.183013 - 2 8 0 1.237927 0.576569 -0.429912 - 3 6 0 -1.147190 0.700988 0.309988 - 4 6 0 -1.647020 -0.624069 -0.182549 - 5 1 0 0.118309 0.742572 -0.105445 - 6 1 0 -1.033176 0.796130 1.387071 - 7 1 0 -1.579616 1.586152 -0.148032 - 8 1 0 -2.659510 -0.818851 0.183996 - 9 1 0 -1.006108 -1.432915 0.167384 - 10 1 0 -1.674200 -0.655821 -1.270354 - 11 1 0 2.017897 -0.331835 0.995931 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0612473 3.5885518 3.1523551 - Leave Link 202 at Thu May 23 12:20:35 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 128.4273084907 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:20:35 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.07D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:20:36 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:20:36 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-34053.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999993 -0.002358 0.002811 0.000255 Ang= -0.42 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.617208876708 - Leave Link 401 at Thu May 23 12:20:36 2019, MaxMem= 671088640 cpu: 10.0 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.671666276800 - DIIS: error= 2.67D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.671666276800 IErMin= 1 ErrMin= 2.67D-03 - ErrMax= 2.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-02 BMatP= 1.32D-02 - IDIUse=3 WtCom= 9.73D-01 WtEn= 2.67D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.819 Goal= None Shift= 0.000 - Gap= 0.845 Goal= None Shift= 0.000 - GapD= 0.819 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.54D-04 MaxDP=4.88D-03 OVMax= 1.99D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.676165309720 Delta-E= -0.004499032920 Rises=F Damp=F - DIIS: error= 8.41D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.676165309720 IErMin= 2 ErrMin= 8.41D-04 - ErrMax= 8.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-04 BMatP= 1.32D-02 - IDIUse=3 WtCom= 9.92D-01 WtEn= 8.41D-03 - Coeff-Com: -0.126D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.125D+00 0.112D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=8.23D-05 MaxDP=1.82D-03 DE=-4.50D-03 OVMax= 8.37D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.676429758248 Delta-E= -0.000264448527 Rises=F Damp=F - DIIS: error= 5.75D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.676429758248 IErMin= 3 ErrMin= 5.75D-04 - ErrMax= 5.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-04 BMatP= 6.19D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.75D-03 - Coeff-Com: -0.905D-01 0.580D+00 0.511D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.900D-01 0.576D+00 0.514D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.84D-05 MaxDP=9.94D-04 DE=-2.64D-04 OVMax= 3.13D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.676510673706 Delta-E= -0.000080915459 Rises=F Damp=F - DIIS: error= 1.90D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.676510673706 IErMin= 4 ErrMin= 1.90D-04 - ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-05 BMatP= 4.64D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 - Coeff-Com: 0.488D-02-0.123D+00 0.172D+00 0.945D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.487D-02-0.122D+00 0.172D+00 0.945D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.86D-05 MaxDP=5.64D-04 DE=-8.09D-05 OVMax= 3.67D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.676527524141 Delta-E= -0.000016850434 Rises=F Damp=F - DIIS: error= 7.53D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.676527524141 IErMin= 5 ErrMin= 7.53D-05 - ErrMax= 7.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-06 BMatP= 4.13D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.908D-02-0.954D-01 0.264D-01 0.372D+00 0.688D+00 - Coeff: 0.908D-02-0.954D-01 0.264D-01 0.372D+00 0.688D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=6.51D-06 MaxDP=2.95D-04 DE=-1.69D-05 OVMax= 1.32D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.676545142691 Delta-E= -0.000017618551 Rises=F Damp=F - DIIS: error= 4.64D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.676545142691 IErMin= 1 ErrMin= 4.64D-05 - ErrMax= 4.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 1.90D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=6.51D-06 MaxDP=2.95D-04 DE=-1.76D-05 OVMax= 1.48D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.676546570283 Delta-E= -0.000001427591 Rises=F Damp=F - DIIS: error= 4.08D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.676546570283 IErMin= 2 ErrMin= 4.08D-05 - ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 1.90D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.410D+00 0.590D+00 - Coeff: 0.410D+00 0.590D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.53D-06 MaxDP=1.10D-04 DE=-1.43D-06 OVMax= 5.92D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.676547148207 Delta-E= -0.000000577925 Rises=F Damp=F - DIIS: error= 2.86D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.676547148207 IErMin= 3 ErrMin= 2.86D-05 - ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 1.30D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.302D+00 0.161D+00 0.114D+01 - Coeff: -0.302D+00 0.161D+00 0.114D+01 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.84D-06 MaxDP=1.45D-04 DE=-5.78D-07 OVMax= 1.08D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.676547775280 Delta-E= -0.000000627073 Rises=F Damp=F - DIIS: error= 1.53D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.676547775280 IErMin= 4 ErrMin= 1.53D-05 - ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 3.81D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.179D+00-0.120D+00 0.222D+00 0.108D+01 - Coeff: -0.179D+00-0.120D+00 0.222D+00 0.108D+01 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.70D-06 MaxDP=1.04D-04 DE=-6.27D-07 OVMax= 7.30D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.676548001437 Delta-E= -0.000000226157 Rises=F Damp=F - DIIS: error= 7.63D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.676548001437 IErMin= 5 ErrMin= 7.63D-06 - ErrMax= 7.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-08 BMatP= 1.19D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.355D-01-0.177D+00-0.494D+00 0.816D+00 0.820D+00 - Coeff: 0.355D-01-0.177D+00-0.494D+00 0.816D+00 0.820D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.14D-06 MaxDP=7.46D-05 DE=-2.26D-07 OVMax= 5.65D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.676548076422 Delta-E= -0.000000074985 Rises=F Damp=F - DIIS: error= 1.31D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.676548076422 IErMin= 6 ErrMin= 1.31D-06 - ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 7.71D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.180D-01-0.173D-01-0.108D+00 0.798D-01 0.141D+00 0.886D+00 - Coeff: 0.180D-01-0.173D-01-0.108D+00 0.798D-01 0.141D+00 0.886D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.20D-07 MaxDP=7.23D-06 DE=-7.50D-08 OVMax= 4.84D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.676548078018 Delta-E= -0.000000001595 Rises=F Damp=F - DIIS: error= 5.83D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.676548078018 IErMin= 7 ErrMin= 5.83D-07 - ErrMax= 5.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-10 BMatP= 1.83D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.381D-02 0.387D-01 0.802D-01-0.162D+00-0.151D+00 0.163D+00 - Coeff-Com: 0.103D+01 - Coeff: -0.381D-02 0.387D-01 0.802D-01-0.162D+00-0.151D+00 0.163D+00 - Coeff: 0.103D+01 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.18D-07 MaxDP=3.99D-06 DE=-1.60D-09 OVMax= 2.85D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.676548078402 Delta-E= -0.000000000384 Rises=F Damp=F - DIIS: error= 2.99D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.676548078402 IErMin= 8 ErrMin= 2.99D-07 - ErrMax= 2.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-11 BMatP= 4.11D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.363D-02 0.152D-01 0.335D-01-0.558D-01-0.604D-01-0.756D-01 - Coeff-Com: 0.312D+00 0.834D+00 - Coeff: -0.363D-02 0.152D-01 0.335D-01-0.558D-01-0.604D-01-0.756D-01 - Coeff: 0.312D+00 0.834D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.56D-08 MaxDP=1.08D-06 DE=-3.84D-10 OVMax= 7.72D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.676548078441 Delta-E= -0.000000000039 Rises=F Damp=F - DIIS: error= 8.16D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.676548078441 IErMin= 9 ErrMin= 8.16D-08 - ErrMax= 8.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-12 BMatP= 7.04D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.638D-03-0.388D-02-0.117D-01 0.202D-01 0.197D-01-0.917D-02 - Coeff-Com: -0.124D+00-0.105D+00 0.121D+01 - Coeff: 0.638D-03-0.388D-02-0.117D-01 0.202D-01 0.197D-01-0.917D-02 - Coeff: -0.124D+00-0.105D+00 0.121D+01 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.34D-08 MaxDP=3.63D-07 DE=-3.85D-11 OVMax= 2.60D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.676548078445 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 3.42D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.676548078445 IErMin=10 ErrMin= 3.42D-08 - ErrMax= 3.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-13 BMatP= 5.25D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.302D-03-0.776D-03-0.248D-02 0.317D-02 0.445D-02 0.107D-01 - Coeff-Com: -0.184D-01-0.106D+00-0.600D-01 0.117D+01 - Coeff: 0.302D-03-0.776D-03-0.248D-02 0.317D-02 0.445D-02 0.107D-01 - Coeff: -0.184D-01-0.106D+00-0.600D-01 0.117D+01 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=5.20D-09 MaxDP=1.32D-07 DE=-4.55D-12 OVMax= 9.30D-07 - - SCF Done: E(UM062X) = -230.676548078 A.U. after 15 cycles - NFock= 15 Conv=0.52D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294607264464D+02 PE=-7.980905131903D+02 EE= 2.095259301748D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 12:21:08 2019, MaxMem= 671088640 cpu: 367.8 elap: 31.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 5.20D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 33. - PRISM was handed 670705056 working-precision words and 3338 shell-pairs - IPart= 0 NShTot= 3338 NBatch= 63 AvBLen= 53.0 - PrSmSu: NxtVal= 34. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - IPart= 11 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 1 NShTot= 201 NBatch= 56 AvBLen= 3.6 - IPart= 16 NShTot= 153 NBatch= 21 AvBLen= 7.3 - IPart= 0 NShTot= 211 NBatch= 65 AvBLen= 3.2 - IPart= 14 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 2 NShTot= 192 NBatch= 47 AvBLen= 4.1 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 3 NShTot= 191 NBatch= 46 AvBLen= 4.2 - IPart= 18 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 5 NShTot= 177 NBatch= 36 AvBLen= 4.9 - IPart= 4 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 19 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 7 NShTot= 172 NBatch= 31 AvBLen= 5.5 - IPart= 6 NShTot= 175 NBatch= 34 AvBLen= 5.1 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 12 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 13 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 15 NShTot= 158 NBatch= 25 AvBLen= 6.3 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33472374 working-precision words and 3250 shell-pairs - PRISM was handed 33472374 working-precision words and 3250 shell-pairs - PRISM was handed 33472374 working-precision words and 3250 shell-pairs - PRISM was handed 33472374 working-precision words and 3250 shell-pairs - PRISM was handed 33472374 working-precision words and 3250 shell-pairs - PRISM was handed 33472374 working-precision words and 3250 shell-pairs - PRISM was handed 33472374 working-precision words and 3250 shell-pairs - PRISM was handed 33472374 working-precision words and 3250 shell-pairs - PRISM was handed 33472374 working-precision words and 3250 shell-pairs - PRISM was handed 33472374 working-precision words and 3250 shell-pairs - PRISM was handed 33472374 working-precision words and 3250 shell-pairs - PRISM was handed 33472374 working-precision words and 3250 shell-pairs - PRISM was handed 33472374 working-precision words and 3250 shell-pairs - PRISM was handed 33472374 working-precision words and 3250 shell-pairs - PRISM was handed 33472374 working-precision words and 3250 shell-pairs - PRISM was handed 33472374 working-precision words and 3250 shell-pairs - PRISM was handed 33472374 working-precision words and 3250 shell-pairs - PRISM was handed 33472374 working-precision words and 3250 shell-pairs - PRISM was handed 33472374 working-precision words and 3250 shell-pairs - PRISM was handed 33472374 working-precision words and 3250 shell-pairs - IPart= 11 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 14 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 16 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 18 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 3 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 4 NShTot= 1881 NBatch= 171 AvBLen= 11.0 - IPart= 1 NShTot= 2079 NBatch= 189 AvBLen= 11.0 - IPart= 5 NShTot= 1848 NBatch= 168 AvBLen= 11.0 - IPart= 13 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 9 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 19 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 10 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 0 NShTot= 2200 NBatch= 200 AvBLen= 11.0 - IPart= 12 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 6 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 15 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 17 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 8 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 7 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -4.187220803008D-01 Y= 9.984542001219D-02 Z= 7.340075240503D-01 - I= 1 X= 4.455226667893D+00 Y= -9.135161231208D+00 Z= 5.895964301832D-01 - I= 2 X= 3.835506534365D+00 Y= 7.824506551976D+00 Z= -5.622197454592D+00 - I= 3 X= -2.934028016858D+00 Y= 2.875000817837D+00 Z= 1.307940191925D+00 - I= 4 X= -3.483269097064D+00 Y= -2.316575477500D+00 Z= -6.451519398927D-01 - I= 5 X= -2.794676650962D-01 Y= 5.046555236069D-01 Z= 5.560549282127D-02 - I= 6 X= 9.817643429513D-02 Y= 6.359332834358D-01 Z= 3.203090062396D+00 - I= 7 X= -1.429313756791D+00 Y= 2.825271675849D+00 Z= -1.151807437127D+00 - I= 8 X= -2.796637150718D+00 Y= -8.316557858051D-01 Z= 7.988696238776D-01 - I= 9 X= 1.050882342583D+00 Y= -2.677317268510D+00 Z= 8.431556160958D-01 - I= 10 X= -5.250439307405D-01 Y= -4.589020273572D-01 Z= -3.042948368754D+00 - I= 11 X= 2.007967638133D+00 Y= 7.542439376740D-01 Z= 3.663847783066D+00 - Leave Link 701 at Thu May 23 12:21:08 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:21:08 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670727184 working-precision words and 3342 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5586153 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468873 working-precision words and 3342 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468873 working-precision words and 3342 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468873 working-precision words and 3342 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468873 working-precision words and 3342 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468873 working-precision words and 3342 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468873 working-precision words and 3342 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468873 working-precision words and 3342 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468873 working-precision words and 3342 shell-pairs - PrismC was handed 33468873 working-precision words and 3342 shell-pairs - PrismC was handed 33468873 working-precision words and 3342 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468873 working-precision words and 3342 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468873 working-precision words and 3342 shell-pairs - PrismC was handed 33468873 working-precision words and 3342 shell-pairs - PrismC was handed 33468873 working-precision words and 3342 shell-pairs - PrismC was handed 33468873 working-precision words and 3342 shell-pairs - PrismC was handed 33468873 working-precision words and 3342 shell-pairs - PrismC was handed 33468873 working-precision words and 3342 shell-pairs - PrismC was handed 33468873 working-precision words and 3342 shell-pairs - PrismC was handed 33468873 working-precision words and 3342 shell-pairs - PrismC was handed 33468873 working-precision words and 3342 shell-pairs - IPart= 6 NShTot= 239588 NShNF= 239588 NShFF= 0 MinMC= 7 - NShCPU= 239588 NBCPU= 5371 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 227320 NShNF= 227320 NShFF= 0 MinMC= 7 - NShCPU= 227320 NBCPU= 5960 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 246187 NShNF= 246187 NShFF= 0 MinMC= 7 - NShCPU= 246187 NBCPU= 5648 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 232220 NShNF= 232220 NShFF= 0 MinMC= 7 - NShCPU= 232220 NBCPU= 5811 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 259418 NShNF= 259418 NShFF= 0 MinMC= 7 - NShCPU= 259418 NBCPU= 5763 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 209087 NShNF= 209087 NShFF= 0 MinMC= 7 - NShCPU= 209087 NBCPU= 5183 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 219924 NShNF= 219924 NShFF= 0 MinMC= 7 - NShCPU= 219924 NBCPU= 5179 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 241287 NShNF= 241287 NShFF= 0 MinMC= 7 - NShCPU= 241287 NBCPU= 5652 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 234492 NShNF= 234492 NShFF= 0 MinMC= 7 - NShCPU= 234492 NBCPU= 5881 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 244072 NShNF= 244072 NShFF= 0 MinMC= 7 - NShCPU= 244072 NBCPU= 5666 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 233461 NShNF= 233461 NShFF= 0 MinMC= 7 - NShCPU= 233461 NBCPU= 5280 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 244581 NShNF= 244581 NShFF= 0 MinMC= 7 - NShCPU= 244581 NBCPU= 5785 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 232860 NShNF= 232860 NShFF= 0 MinMC= 7 - NShCPU= 232860 NBCPU= 5772 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 251262 NShNF= 251262 NShFF= 0 MinMC= 7 - NShCPU= 251262 NBCPU= 5851 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 233453 NShNF= 233453 NShFF= 0 MinMC= 7 - NShCPU= 233453 NBCPU= 5745 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 233454 NShNF= 233454 NShFF= 0 MinMC= 7 - NShCPU= 233454 NBCPU= 5990 AvBCPU= 39.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 239022 NShNF= 239022 NShFF= 0 MinMC= 7 - NShCPU= 239022 NBCPU= 5643 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 243989 NShNF= 243989 NShFF= 0 MinMC= 7 - NShCPU= 243989 NBCPU= 5986 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 234004 NShNF= 234004 NShFF= 0 MinMC= 7 - NShCPU= 234004 NBCPU= 6074 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 242283 NShNF= 242283 NShFF= 0 MinMC= 7 - NShCPU= 242283 NBCPU= 5960 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5997569 LenVP= 33468874 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 19 9603 of 10388 points in 12 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10399 of 11308 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10601 of 11652 points in 12 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11298 of 12088 points in 10 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10737 of 11652 points in 12 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10339 of 10922 points in 9 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11609 of 13316 points in 13 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10386 of 11154 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 12676 of 14034 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11886 of 13584 points in 13 batches and 95 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11473 of 12734 points in 10 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10674 of 11624 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 12313 of 14038 points in 13 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10839 of 11672 points in 10 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10843 of 12544 points in 13 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10471 of 11638 points in 12 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10993 of 11968 points in 11 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11172 of 11884 points in 10 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 13564 of 15298 points in 14 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11955 of 12650 points in 10 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -4.187220803008D-01 Y= 9.984542001219D-02 Z= 7.340075240503D-01 - I= 1 X= 2.870149249912D-05 Y= 9.272854686593D-05 Z= 1.119359905901D-04 - I= 2 X= -2.045597864693D-04 Y= -7.843405234542D-05 Z= 2.953949111983D-07 - I= 3 X= 2.389518855517D-04 Y= -1.460275895688D-04 Z= -9.947068824867D-05 - I= 4 X= 7.083609223546D-05 Y= -2.411908276345D-05 Z= -4.645677145720D-05 - I= 5 X= -9.949660298564D-05 Y= 3.002227512594D-06 Z= -2.169124076035D-04 - I= 6 X= -6.200286818334D-05 Y= -1.934904361245D-05 Z= 1.089947222837D-04 - I= 7 X= 6.469821141364D-05 Y= 4.101748602148D-05 Z= 9.656818647152D-05 - I= 8 X= -4.756981305309D-06 Y= 1.761388032739D-05 Z= 5.799114910499D-06 - I= 9 X= 3.700689677144D-06 Y= 5.778344358687D-05 Z= 1.445108450393D-05 - I= 10 X= -2.680903843677D-05 Y= 5.519909737467D-05 Z= 5.288612801024D-07 - I= 11 X= -9.263093984746D-06 Y= 5.850865184565D-07 Z= 2.426651235332D-05 - Leave Link 703 at Thu May 23 12:21:12 2019, MaxMem= 671088640 cpu: 85.5 elap: 4.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 412 IFX = 451 IFXYZ = 484 - IFFX = 517 IFFFX = 517 IFLen = 39 - IFFLen= 0 IFFFLn= 0 IEDerv= 517 - LEDerv= 1637 IFroze= 2562 ICStrt= 98176 - Dipole =-4.18722080D-01 9.98454200D-02 7.34007524D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000028701 0.000092729 0.000111936 - 2 8 -0.000204560 -0.000078434 0.000000295 - 3 6 0.000238952 -0.000146028 -0.000099471 - 4 6 0.000070836 -0.000024119 -0.000046457 - 5 1 -0.000099497 0.000003002 -0.000216912 - 6 1 -0.000062003 -0.000019349 0.000108995 - 7 1 0.000064698 0.000041017 0.000096568 - 8 1 -0.000004757 0.000017614 0.000005799 - 9 1 0.000003701 0.000057783 0.000014451 - 10 1 -0.000026809 0.000055199 0.000000529 - 11 1 -0.000009263 0.000000585 0.000024267 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000238952 RMS 0.000089213 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000030663 -0.000089331 -0.000114157 - 2 8 0.000201677 0.000085357 -0.000006113 - 3 6 -0.000238875 0.000133856 0.000115490 - 4 6 -0.000069427 0.000019890 0.000050418 - 5 1 0.000109180 -0.000007841 0.000212080 - 6 1 0.000056383 0.000025598 -0.000110744 - 7 1 -0.000067598 -0.000039507 -0.000095202 - 8 1 0.000005063 -0.000017207 -0.000006693 - 9 1 -0.000002462 -0.000057285 -0.000016549 - 10 1 0.000028542 -0.000054187 -0.000003879 - 11 1 0.000008178 0.000000657 -0.000024651 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000238875 RMS 0.000089213 - Final forces over variables, Energy=-2.30676548D+02: - 5.11265783D-04-3.91647248D-05 1.01001431D-03 3.74682956D-04 - 1.26603732D-03-2.06384359D-04 5.19801175D-05 3.57371067D-05 - -8.94137979D-05-6.21921852D-06 1.08900102D-04 1.04710469D-03 - 1.14911549D-03 1.39828429D-05-3.41511508D-04-3.52199590D-04 - -5.12740257D-04 1.01929029D-04-2.78282508D-05 2.88143251D-04 - 2.45027281D-05-9.98996605D-05-2.23972681D-05-1.77371484D-04 - 2.04960897D-03 1.24131357D-04 5.12014907D-04 1.15910014D-04 - 7.15527924D-05 8.52857534D-05-1.58504555D-04-2.02861777D-04 - -1.89128816D-04 8.05455422D-05 3.61883205D-05 4.99212815D-05 - 4.80998656D-05 3.49590428D-04 1.47307340D-04 - Leave Link 716 at Thu May 23 12:21:12 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000394582 RMS 0.000101802 - Search for a saddle point. - Step number 3 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - ITU= 0 0 0 - Eigenvalues --- -0.07208 0.00046 0.00231 0.00776 0.01855 - Eigenvalues --- 0.02825 0.03323 0.04338 0.04438 0.05500 - Eigenvalues --- 0.07650 0.09234 0.12085 0.12357 0.14684 - Eigenvalues --- 0.16141 0.18978 0.20306 0.25124 0.31967 - Eigenvalues --- 0.33620 0.34623 0.34866 0.35449 0.35778 - Eigenvalues --- 0.42198 0.52348 - Eigenvectors required to have negative eigenvalues: - R3 R5 R1 D7 D6 - 1 -0.71684 0.63676 0.12901 0.08947 0.08242 - A3 D11 D1 D8 D9 - 1 -0.07768 -0.07696 -0.07673 0.07361 -0.06814 - RFO step: Lambda0=5.277197707D-10 Lambda=-3.23776149D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.02825392 RMS(Int)= 0.00106250 - Iteration 2 RMS(Cart)= 0.00235473 RMS(Int)= 0.00000647 - Iteration 3 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000345 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 - ITry= 1 IFail=0 DXMaxC= 8.19D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62366 0.00001 0.00000 0.00003 0.00003 2.62370 - R2 1.82379 -0.00002 0.00000 -0.00000 -0.00000 1.82378 - R3 2.22505 0.00022 0.00000 0.00072 0.00072 2.22577 - R4 2.83345 0.00010 0.00000 0.00027 0.00027 2.83373 - R5 2.51823 0.00024 0.00000 0.00221 0.00221 2.52045 - R6 2.05464 -0.00010 0.00000 -0.00035 -0.00035 2.05430 - R7 2.05302 0.00003 0.00000 0.00015 0.00015 2.05317 - R8 2.06787 -0.00000 0.00000 0.00003 0.00003 2.06791 - R9 2.05924 0.00004 0.00000 -0.00011 -0.00011 2.05913 - R10 2.05717 0.00000 0.00000 0.00006 0.00006 2.05723 - A1 1.79949 -0.00001 0.00000 -0.00029 -0.00029 1.79920 - A2 1.81049 0.00009 0.00000 0.00112 0.00112 1.81161 - A3 1.81496 0.00007 0.00000 0.00409 0.00408 1.81904 - A4 2.02383 -0.00001 0.00000 0.00145 0.00144 2.02527 - A5 2.03627 -0.00004 0.00000 -0.00238 -0.00238 2.03389 - A6 1.77881 -0.00007 0.00000 0.00299 0.00297 1.78178 - A7 1.79378 0.00001 0.00000 -0.00548 -0.00547 1.78830 - A8 1.96935 0.00005 0.00000 -0.00027 -0.00027 1.96908 - A9 1.93447 0.00002 0.00000 -0.00037 -0.00037 1.93410 - A10 1.93308 0.00005 0.00000 0.00206 0.00206 1.93514 - A11 1.94158 0.00004 0.00000 -0.00027 -0.00027 1.94131 - A12 1.88022 -0.00003 0.00000 -0.00026 -0.00026 1.87995 - A13 1.88223 -0.00002 0.00000 0.00009 0.00009 1.88232 - A14 1.89012 -0.00006 0.00000 -0.00133 -0.00133 1.88880 - A15 2.96541 0.00013 0.00000 0.01773 0.01773 2.98314 - D1 -1.67532 -0.00004 0.00000 -0.00386 -0.00386 -1.67918 - D2 -0.33137 0.00039 0.00000 0.00960 0.00960 -0.32177 - D3 3.04522 -0.00002 0.00000 0.00852 0.00852 3.05374 - D4 0.95925 -0.00002 0.00000 0.00774 0.00775 0.96700 - D5 -1.14387 -0.00001 0.00000 0.00821 0.00821 -1.13566 - D6 1.10832 0.00002 0.00000 0.00175 0.00175 1.11007 - D7 -0.97765 0.00002 0.00000 0.00098 0.00098 -0.97667 - D8 -3.08077 0.00003 0.00000 0.00144 0.00144 -3.07933 - D9 -1.27719 0.00001 0.00000 0.00336 0.00336 -1.27383 - D10 2.92002 0.00001 0.00000 0.00259 0.00259 2.92261 - D11 0.81690 0.00003 0.00000 0.00305 0.00305 0.81996 - D12 -0.64280 0.00015 0.00000 0.05436 0.05435 -0.58845 - D13 1.46737 0.00013 0.00000 0.05882 0.05882 1.52619 - D14 -2.77314 0.00016 0.00000 0.05767 0.05767 -2.71547 - Item Value Threshold Converged? - Maximum Force 0.000395 0.000450 YES - RMS Force 0.000102 0.000300 YES - Maximum Displacement 0.081943 0.001800 NO - RMS Displacement 0.030460 0.001200 NO - Predicted change in Energy=-1.635963D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:21:12 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.653040 -0.524269 0.022672 - 2 8 0 1.242437 0.711153 -0.459815 - 3 6 0 -1.121869 0.697859 0.363966 - 4 6 0 -1.588387 -0.630407 -0.152465 - 5 1 0 0.129448 0.803098 -0.085536 - 6 1 0 -0.984097 0.769910 1.439878 - 7 1 0 -1.597986 1.577770 -0.059748 - 8 1 0 -2.585031 -0.868654 0.231473 - 9 1 0 -0.913690 -1.427078 0.159663 - 10 1 0 -1.639928 -0.634539 -1.239873 - 11 1 0 2.107424 -0.298233 0.843568 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.388400 0.000000 - 3 C 3.051262 2.503744 0.000000 - 4 C 3.247890 3.147667 1.499544 0.000000 - 5 H 2.023597 1.177829 1.333762 2.238387 0.000000 - 6 H 3.261574 2.927411 1.087088 2.204906 1.888908 - 7 H 3.872278 2.996512 1.086492 2.210143 1.893360 - 8 H 4.257164 4.197997 2.147641 1.094290 3.203693 - 9 H 2.724322 3.099140 2.144863 1.089645 2.474257 - 10 H 3.528430 3.275272 2.148481 1.088637 2.555384 - 11 H 0.965105 1.861685 3.413290 3.842062 2.447152 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.810629 0.000000 - 8 H 2.590005 2.654065 0.000000 - 9 H 2.543750 3.089582 1.763626 0.000000 - 10 H 3.095749 2.507741 1.764338 1.764721 0.000000 - 11 H 3.324758 4.250345 4.766464 3.296839 4.300753 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.27D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.585182 -0.628529 0.164178 - 2 8 0 1.246218 0.592791 -0.402513 - 3 6 0 -1.155734 0.705807 0.295041 - 4 6 0 -1.644853 -0.631206 -0.175907 - 5 1 0 0.119875 0.743271 -0.092695 - 6 1 0 -1.070220 0.830563 1.371555 - 7 1 0 -1.576392 1.577765 -0.198113 - 8 1 0 -2.667950 -0.813769 0.166749 - 9 1 0 -1.017222 -1.432973 0.212132 - 10 1 0 -1.641179 -0.691794 -1.262851 - 11 1 0 2.005408 -0.374764 0.995106 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0194807 3.5927513 3.1284556 - Leave Link 202 at Thu May 23 12:21:12 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 128.3099723483 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:21:13 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.08D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:21:13 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:21:13 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-34053.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999998 0.000122 0.001881 -0.000282 Ang= 0.22 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.617404308636 - Leave Link 401 at Thu May 23 12:21:13 2019, MaxMem= 671088640 cpu: 10.1 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.675113913476 - DIIS: error= 1.51D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.675113913476 IErMin= 1 ErrMin= 1.51D-03 - ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-03 BMatP= 3.87D-03 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.817 Goal= None Shift= 0.000 - Gap= 0.843 Goal= None Shift= 0.000 - GapD= 0.817 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.35D-04 MaxDP=2.53D-03 OVMax= 1.09D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.676444652903 Delta-E= -0.001330739427 Rises=F Damp=F - DIIS: error= 4.47D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.676444652903 IErMin= 2 ErrMin= 4.47D-04 - ErrMax= 4.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 3.87D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.47D-03 - Coeff-Com: -0.129D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.129D+00 0.113D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=4.43D-05 MaxDP=1.12D-03 DE=-1.33D-03 OVMax= 4.63D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.676518717948 Delta-E= -0.000074065045 Rises=F Damp=F - DIIS: error= 3.04D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.676518717948 IErMin= 3 ErrMin= 3.04D-04 - ErrMax= 3.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 1.77D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.04D-03 - Coeff-Com: -0.925D-01 0.595D+00 0.497D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.922D-01 0.594D+00 0.499D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.52D-05 MaxDP=5.24D-04 DE=-7.41D-05 OVMax= 1.72D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.676542686335 Delta-E= -0.000023968387 Rises=F Damp=F - DIIS: error= 9.67D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.676542686335 IErMin= 4 ErrMin= 9.67D-05 - ErrMax= 9.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.40D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.803D-02-0.141D+00 0.155D+00 0.978D+00 - Coeff: 0.803D-02-0.141D+00 0.155D+00 0.978D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=9.52D-06 MaxDP=2.86D-04 DE=-2.40D-05 OVMax= 1.71D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -230.676568678514 Delta-E= -0.000025992179 Rises=F Damp=F - DIIS: error= 2.96D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.676568678514 IErMin= 1 ErrMin= 2.96D-05 - ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 1.39D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=9.52D-06 MaxDP=2.86D-04 DE=-2.60D-05 OVMax= 6.94D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.676569274041 Delta-E= -0.000000595527 Rises=F Damp=F - DIIS: error= 2.52D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.676569274041 IErMin= 2 ErrMin= 2.52D-05 - ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-07 BMatP= 1.39D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.326D+00 0.674D+00 - Coeff: 0.326D+00 0.674D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.87D-06 MaxDP=8.15D-05 DE=-5.96D-07 OVMax= 4.65D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.676569502846 Delta-E= -0.000000228805 Rises=F Damp=F - DIIS: error= 1.82D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.676569502846 IErMin= 3 ErrMin= 1.82D-05 - ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 5.93D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.111D+00 0.335D+00 0.776D+00 - Coeff: -0.111D+00 0.335D+00 0.776D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.61D-06 MaxDP=7.48D-05 DE=-2.29D-07 OVMax= 3.62D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.676569677106 Delta-E= -0.000000174260 Rises=F Damp=F - DIIS: error= 9.63D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.676569677106 IErMin= 4 ErrMin= 9.63D-06 - ErrMax= 9.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-08 BMatP= 2.48D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.111D+00-0.880D-01 0.159D+00 0.104D+01 - Coeff: -0.111D+00-0.880D-01 0.159D+00 0.104D+01 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.47D-06 MaxDP=5.08D-05 DE=-1.74D-07 OVMax= 3.81D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.676569767031 Delta-E= -0.000000089924 Rises=F Damp=F - DIIS: error= 6.45D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.676569767031 IErMin= 5 ErrMin= 6.45D-06 - ErrMax= 6.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 5.49D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.843D-02-0.242D+00-0.314D+00 0.626D+00 0.938D+00 - Coeff: -0.843D-02-0.242D+00-0.314D+00 0.626D+00 0.938D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.36D-06 MaxDP=5.12D-05 DE=-8.99D-08 OVMax= 3.68D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.676569809932 Delta-E= -0.000000042901 Rises=F Damp=F - DIIS: error= 2.57D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.676569809932 IErMin= 6 ErrMin= 2.57D-06 - ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-09 BMatP= 2.90D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.244D-01-0.676D-01-0.145D+00-0.303D-01 0.355D+00 0.864D+00 - Coeff: 0.244D-01-0.676D-01-0.145D+00-0.303D-01 0.355D+00 0.864D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=4.82D-07 MaxDP=1.66D-05 DE=-4.29D-08 OVMax= 1.20D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.676569815327 Delta-E= -0.000000005395 Rises=F Damp=F - DIIS: error= 7.74D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.676569815327 IErMin= 7 ErrMin= 7.74D-07 - ErrMax= 7.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 4.22D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.267D-02 0.473D-01 0.795D-01-0.870D-01-0.227D+00-0.200D+00 - Coeff-Com: 0.139D+01 - Coeff: -0.267D-02 0.473D-01 0.795D-01-0.870D-01-0.227D+00-0.200D+00 - Coeff: 0.139D+01 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.91D-07 MaxDP=6.91D-06 DE=-5.40D-09 OVMax= 4.27D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.676569816004 Delta-E= -0.000000000677 Rises=F Damp=F - DIIS: error= 2.95D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.676569816004 IErMin= 8 ErrMin= 2.95D-07 - ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-11 BMatP= 3.75D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.342D-02 0.212D-01 0.432D-01-0.270D-01-0.115D+00-0.154D+00 - Coeff-Com: 0.504D+00 0.731D+00 - Coeff: -0.342D-02 0.212D-01 0.432D-01-0.270D-01-0.115D+00-0.154D+00 - Coeff: 0.504D+00 0.731D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.19D-08 MaxDP=1.13D-06 DE=-6.77D-10 OVMax= 7.09D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.676569816036 Delta-E= -0.000000000032 Rises=F Damp=F - DIIS: error= 7.97D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.676569816036 IErMin= 9 ErrMin= 7.97D-08 - ErrMax= 7.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-12 BMatP= 6.19D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.357D-03-0.120D-02 0.134D-02 0.317D-02-0.156D-03-0.784D-02 - Coeff-Com: -0.443D-01 0.146D+00 0.903D+00 - Coeff: -0.357D-03-0.120D-02 0.134D-02 0.317D-02-0.156D-03-0.784D-02 - Coeff: -0.443D-01 0.146D+00 0.903D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=7.86D-09 MaxDP=2.35D-07 DE=-3.21D-11 OVMax= 1.71D-06 - - SCF Done: E(UM062X) = -230.676569816 A.U. after 13 cycles - NFock= 13 Conv=0.79D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294589116018D+02 PE=-7.978546644120D+02 EE= 2.094092106459D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 12:21:41 2019, MaxMem= 671088640 cpu: 336.4 elap: 27.7 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 7.86D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 33. - PRISM was handed 670705098 working-precision words and 3338 shell-pairs - IPart= 0 NShTot= 3338 NBatch= 63 AvBLen= 53.0 - PrSmSu: NxtVal= 34. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - PRISM was handed 33459052 working-precision words and 3398 shell-pairs - IPart= 2 NShTot= 191 NBatch= 46 AvBLen= 4.2 - IPart= 3 NShTot= 191 NBatch= 46 AvBLen= 4.2 - IPart= 1 NShTot= 202 NBatch= 57 AvBLen= 3.5 - IPart= 4 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 5 NShTot= 178 NBatch= 37 AvBLen= 4.8 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 6 NShTot= 175 NBatch= 34 AvBLen= 5.1 - IPart= 11 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 9 NShTot= 166 NBatch= 26 AvBLen= 6.4 - IPart= 0 NShTot= 210 NBatch= 65 AvBLen= 3.2 - IPart= 12 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 7 NShTot= 173 NBatch= 32 AvBLen= 5.4 - IPart= 19 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 13 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 18 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 15 NShTot= 158 NBatch= 25 AvBLen= 6.3 - IPart= 16 NShTot= 153 NBatch= 21 AvBLen= 7.3 - IPart= 14 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 17 NShTot= 149 NBatch= 21 AvBLen= 7.1 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33472458 working-precision words and 3247 shell-pairs - PRISM was handed 33472458 working-precision words and 3247 shell-pairs - PRISM was handed 33472458 working-precision words and 3247 shell-pairs - PRISM was handed 33472458 working-precision words and 3247 shell-pairs - PRISM was handed 33472458 working-precision words and 3247 shell-pairs - PRISM was handed 33472458 working-precision words and 3247 shell-pairs - PRISM was handed 33472458 working-precision words and 3247 shell-pairs - PRISM was handed 33472458 working-precision words and 3247 shell-pairs - PRISM was handed 33472458 working-precision words and 3247 shell-pairs - PRISM was handed 33472458 working-precision words and 3247 shell-pairs - PRISM was handed 33472458 working-precision words and 3247 shell-pairs - PRISM was handed 33472458 working-precision words and 3247 shell-pairs - PRISM was handed 33472458 working-precision words and 3247 shell-pairs - PRISM was handed 33472458 working-precision words and 3247 shell-pairs - PRISM was handed 33472458 working-precision words and 3247 shell-pairs - PRISM was handed 33472458 working-precision words and 3247 shell-pairs - PRISM was handed 33472458 working-precision words and 3247 shell-pairs - PRISM was handed 33472458 working-precision words and 3247 shell-pairs - PRISM was handed 33472458 working-precision words and 3247 shell-pairs - PRISM was handed 33472458 working-precision words and 3247 shell-pairs - IPart= 1 NShTot= 2079 NBatch= 189 AvBLen= 11.0 - IPart= 11 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 4 NShTot= 1892 NBatch= 172 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 3 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 5 NShTot= 1848 NBatch= 168 AvBLen= 11.0 - IPart= 12 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 0 NShTot= 2200 NBatch= 200 AvBLen= 11.0 - IPart= 13 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 14 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 8 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 9 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 6 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 7 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 15 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 10 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 18 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 17 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 16 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 19 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -4.323413947330D-01 Y= 7.014567798562D-02 Z= 7.337722013642D-01 - I= 1 X= 4.451888130390D+00 Y= -9.150333032091D+00 Z= 2.234567791000D-01 - I= 2 X= 3.891313526050D+00 Y= 8.041645496169D+00 Z= -5.243223930565D+00 - I= 3 X= -2.933290367758D+00 Y= 2.870150113380D+00 Z= 1.261826882146D+00 - I= 4 X= -3.456505605516D+00 Y= -2.339642712447D+00 Z= -6.262812730236D-01 - I= 5 X= -2.730810798825D-01 Y= 4.683422895589D-01 Z= 6.529363967600D-02 - I= 6 X= 2.341215265851D-02 Y= 7.196954265625D-01 Z= 3.188335222977D+00 - I= 7 X= -1.402403969247D+00 Y= 2.787406602038D+00 Z= -1.256154430380D+00 - I= 8 X= -2.822107570224D+00 Y= -8.027036192079D-01 Z= 7.456962750174D-01 - I= 9 X= 1.016321323241D+00 Y= -2.653405557582D+00 Z= 9.570359019638D-01 - I= 10 X= -4.421880400883D-01 Y= -5.382359460403D-01 Z= -3.039261535106D+00 - I= 11 X= 1.946641500377D+00 Y= 5.970809396590D-01 Z= 3.723276468195D+00 - Leave Link 701 at Thu May 23 12:21:41 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:21:41 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670727351 working-precision words and 3341 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5582811 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468965 working-precision words and 3341 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468965 working-precision words and 3341 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468965 working-precision words and 3341 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468965 working-precision words and 3341 shell-pairs - PrismC was handed 33468965 working-precision words and 3341 shell-pairs - PrismC was handed 33468965 working-precision words and 3341 shell-pairs - PrismC was handed 33468965 working-precision words and 3341 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468965 working-precision words and 3341 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468965 working-precision words and 3341 shell-pairs - PrismC was handed 33468965 working-precision words and 3341 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468965 working-precision words and 3341 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468965 working-precision words and 3341 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468965 working-precision words and 3341 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468965 working-precision words and 3341 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468965 working-precision words and 3341 shell-pairs - PrismC was handed 33468965 working-precision words and 3341 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468965 working-precision words and 3341 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468965 working-precision words and 3341 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468965 working-precision words and 3341 shell-pairs - PrismC was handed 33468965 working-precision words and 3341 shell-pairs - IPart= 3 NShTot= 201853 NShNF= 201853 NShFF= 0 MinMC= 7 - NShCPU= 201853 NBCPU= 5151 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 274788 NShNF= 274788 NShFF= 0 MinMC= 7 - NShCPU= 274788 NBCPU= 6711 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 278865 NShNF= 278865 NShFF= 0 MinMC= 7 - NShCPU= 278865 NBCPU= 6840 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 236058 NShNF= 236058 NShFF= 0 MinMC= 7 - NShCPU= 236058 NBCPU= 5625 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 234113 NShNF= 234113 NShFF= 0 MinMC= 7 - NShCPU= 234113 NBCPU= 4675 AvBCPU= 50.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 229023 NShNF= 229023 NShFF= 0 MinMC= 7 - NShCPU= 229023 NBCPU= 5420 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 267868 NShNF= 267868 NShFF= 0 MinMC= 7 - NShCPU= 267868 NBCPU= 6867 AvBCPU= 39.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 213271 NShNF= 213271 NShFF= 0 MinMC= 7 - NShCPU= 213271 NBCPU= 4645 AvBCPU= 45.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 237544 NShNF= 237544 NShFF= 0 MinMC= 7 - NShCPU= 237544 NBCPU= 5385 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 271920 NShNF= 271920 NShFF= 0 MinMC= 7 - NShCPU= 271920 NBCPU= 7163 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 278014 NShNF= 278014 NShFF= 0 MinMC= 7 - NShCPU= 278014 NBCPU= 6648 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 195976 NShNF= 195976 NShFF= 0 MinMC= 7 - NShCPU= 195976 NBCPU= 5244 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 170196 NShNF= 170196 NShFF= 0 MinMC= 7 - NShCPU= 170196 NBCPU= 4906 AvBCPU= 34.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 240604 NShNF= 240604 NShFF= 0 MinMC= 7 - NShCPU= 240604 NBCPU= 5518 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 215054 NShNF= 215054 NShFF= 0 MinMC= 7 - NShCPU= 215054 NBCPU= 5330 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 232537 NShNF= 232537 NShFF= 0 MinMC= 7 - NShCPU= 232537 NBCPU= 5433 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 207502 NShNF= 207502 NShFF= 0 MinMC= 7 - NShCPU= 207502 NBCPU= 4742 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 298182 NShNF= 298182 NShFF= 0 MinMC= 7 - NShCPU= 298182 NBCPU= 7058 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 224659 NShNF= 224659 NShFF= 0 MinMC= 7 - NShCPU= 224659 NBCPU= 5405 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 227179 NShNF= 227179 NShFF= 0 MinMC= 7 - NShCPU= 227179 NBCPU= 5174 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5994497 LenVP= 33468966 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 13 10311 of 12158 points in 13 batches and 90 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10562 of 11568 points in 13 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 7666 of 8316 points in 9 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 12186 of 13668 points in 12 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 13357 of 15390 points in 13 batches and 91 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 11718 of 12944 points in 11 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10113 of 10718 points in 10 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 12770 of 14404 points in 13 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10011 of 10676 points in 11 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10537 of 11124 points in 8 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 9861 of 10206 points in 8 batches and 36 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 9933 of 10676 points in 11 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 12751 of 14222 points in 12 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10203 of 11280 points in 12 batches and 80 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10640 of 11308 points in 10 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 12383 of 14158 points in 14 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 12762 of 14406 points in 14 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10640 of 11484 points in 9 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 12982 of 13858 points in 12 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 12419 of 13584 points in 12 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -4.323413947330D-01 Y= 7.014567798562D-02 Z= 7.337722013642D-01 - I= 1 X= 6.681540128017D-05 Y= 5.559730237081D-06 Z= 7.805537417890D-05 - I= 2 X= 3.303216269446D-05 Y= 8.879052976241D-05 Z= -1.665548097307D-05 - I= 3 X= 1.429374505779D-05 Y= -7.046197209792D-05 Z= 1.233740612545D-04 - I= 4 X= -1.016523699691D-04 Y= -3.773505247295D-05 Z= -5.265489515804D-05 - I= 5 X= 9.222125046504D-06 Y= -1.020568188496D-04 Z= -1.503670232949D-04 - I= 6 X= -2.472209302819D-05 Y= 2.090107862140D-05 Z= 2.606923981618D-05 - I= 7 X= 2.542177591058D-05 Y= 1.611944083679D-05 Z= -3.127493290789D-06 - I= 8 X= 5.567601084611D-06 Y= 1.089394613185D-06 Z= 8.696327533197D-06 - I= 9 X= -3.847914340782D-05 Y= 2.893884711330D-05 Z= -1.493857474122D-05 - I= 10 X= -1.648396384724D-06 Y= 2.757198814174D-05 Z= 2.796739797084D-06 - I= 11 X= 1.214919167802D-05 Y= 2.128283410641D-05 Z= -1.248275058430D-06 - Leave Link 703 at Thu May 23 12:21:46 2019, MaxMem= 671088640 cpu: 92.6 elap: 4.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 412 IFX = 451 IFXYZ = 484 - IFFX = 517 IFFFX = 517 IFLen = 39 - IFFLen= 0 IFFFLn= 0 IEDerv= 517 - LEDerv= 1637 IFroze= 2562 ICStrt= 98176 - Dipole =-4.32341395D-01 7.01456780D-02 7.33772201D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000066815 0.000005560 0.000078055 - 2 8 0.000033032 0.000088791 -0.000016655 - 3 6 0.000014294 -0.000070462 0.000123374 - 4 6 -0.000101652 -0.000037735 -0.000052655 - 5 1 0.000009222 -0.000102057 -0.000150367 - 6 1 -0.000024722 0.000020901 0.000026069 - 7 1 0.000025422 0.000016119 -0.000003127 - 8 1 0.000005568 0.000001089 0.000008696 - 9 1 -0.000038479 0.000028939 -0.000014939 - 10 1 -0.000001648 0.000027572 0.000002797 - 11 1 0.000012149 0.000021283 -0.000001248 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000150367 RMS 0.000053523 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000070605 -0.000004017 -0.000074744 - 2 8 -0.000029003 -0.000090708 0.000013532 - 3 6 -0.000023219 0.000076161 -0.000118536 - 4 6 0.000102915 0.000038745 0.000049366 - 5 1 -0.000004821 0.000093729 0.000155893 - 6 1 0.000024024 -0.000018584 -0.000028374 - 7 1 -0.000024646 -0.000017201 0.000003547 - 8 1 -0.000005977 -0.000000846 -0.000008448 - 9 1 0.000040196 -0.000028210 0.000011392 - 10 1 0.000002456 -0.000027309 -0.000004350 - 11 1 -0.000011320 -0.000021759 0.000000722 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000155893 RMS 0.000053523 - Final forces over variables, Energy=-2.30676570D+02: - 1.20485660D-05-1.62257995D-05 2.15359150D-04 1.03050315D-04 - 2.44324063D-04-9.90096982D-05 3.21883365D-05-3.93636114D-06 - 3.67854785D-05 2.29079277D-06-1.04745793D-05 9.07222775D-05 - 6.87588878D-05-1.40665002D-05-4.48466500D-05-6.55493086D-05 - 9.10562865D-06 4.89528502D-05 1.55068552D-05 4.80838570D-05 - 4.38063644D-05-3.43844973D-05-1.81261699D-05-6.06493084D-05 - 1.25595995D-04-3.58196691D-05 3.94582051D-04-2.47366386D-05 - -2.31146834D-05-8.16507981D-06 1.79564604D-05 1.95784156D-05 - 3.45280192D-05 9.37890565D-06 1.10008608D-05 2.59504644D-05 - 1.47790829D-04 1.32119126D-04 1.64664689D-04 - Leave Link 716 at Thu May 23 12:21:46 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000361090 RMS 0.000100948 - Search for a saddle point. - Step number 4 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - ITU= 0 0 0 0 - Eigenvalues --- -0.07208 0.00053 0.00232 0.00654 0.01845 - Eigenvalues --- 0.02814 0.03316 0.04339 0.04438 0.05486 - Eigenvalues --- 0.07640 0.09231 0.12087 0.12348 0.14679 - Eigenvalues --- 0.16140 0.18974 0.20339 0.25186 0.31974 - Eigenvalues --- 0.33621 0.34621 0.34865 0.35448 0.35779 - Eigenvalues --- 0.42204 0.52348 - Eigenvectors required to have negative eigenvalues: - R3 R5 R1 D7 D6 - 1 -0.71699 0.63652 0.12902 0.08946 0.08236 - A3 D11 D1 D8 D9 - 1 -0.07786 -0.07697 -0.07652 0.07354 -0.06815 - RFO step: Lambda0=1.383837840D-08 Lambda=-1.50661668D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.02653498 RMS(Int)= 0.00048793 - Iteration 2 RMS(Cart)= 0.00070167 RMS(Int)= 0.00000054 - Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000048 - ITry= 1 IFail=0 DXMaxC= 7.59D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62370 -0.00003 0.00000 -0.00009 -0.00009 2.62361 - R2 1.82378 -0.00001 0.00000 0.00000 0.00000 1.82379 - R3 2.22577 -0.00008 0.00000 -0.00067 -0.00067 2.22511 - R4 2.83373 -0.00004 0.00000 -0.00018 -0.00018 2.83355 - R5 2.52045 -0.00014 0.00000 0.00186 0.00186 2.52230 - R6 2.05430 -0.00003 0.00000 -0.00012 -0.00012 2.05418 - R7 2.05317 -0.00000 0.00000 -0.00002 -0.00002 2.05315 - R8 2.06791 0.00000 0.00000 0.00008 0.00008 2.06798 - R9 2.05913 0.00005 0.00000 -0.00016 -0.00016 2.05897 - R10 2.05723 0.00000 0.00000 0.00011 0.00011 2.05733 - A1 1.79920 0.00003 0.00000 0.00024 0.00024 1.79944 - A2 1.81161 -0.00013 0.00000 0.00085 0.00085 1.81246 - A3 1.81904 -0.00024 0.00000 0.00108 0.00108 1.82012 - A4 2.02527 -0.00004 0.00000 0.00040 0.00040 2.02567 - A5 2.03389 0.00009 0.00000 -0.00068 -0.00068 2.03322 - A6 1.78178 0.00008 0.00000 0.00170 0.00170 1.78348 - A7 1.78830 0.00011 0.00000 -0.00233 -0.00233 1.78598 - A8 1.96908 -0.00001 0.00000 -0.00007 -0.00007 1.96901 - A9 1.93410 0.00001 0.00000 -0.00030 -0.00030 1.93380 - A10 1.93514 -0.00002 0.00000 0.00118 0.00118 1.93632 - A11 1.94131 0.00004 0.00000 -0.00006 -0.00006 1.94125 - A12 1.87995 0.00001 0.00000 0.00024 0.00024 1.88020 - A13 1.88232 -0.00002 0.00000 -0.00023 -0.00023 1.88210 - A14 1.88880 -0.00001 0.00000 -0.00088 -0.00088 1.88791 - A15 2.98314 -0.00036 0.00000 0.00334 0.00334 2.98648 - D1 -1.67918 0.00002 0.00000 0.00138 0.00138 -1.67780 - D2 -0.32177 0.00028 0.00000 -0.01743 -0.01743 -0.33920 - D3 3.05374 -0.00004 0.00000 0.00996 0.00996 3.06370 - D4 0.96700 -0.00004 0.00000 0.00908 0.00908 0.97608 - D5 -1.13566 -0.00003 0.00000 0.00944 0.00944 -1.12622 - D6 1.11007 0.00004 0.00000 0.00704 0.00704 1.11712 - D7 -0.97667 0.00004 0.00000 0.00616 0.00616 -0.97051 - D8 -3.07933 0.00005 0.00000 0.00652 0.00652 -3.07281 - D9 -1.27383 -0.00001 0.00000 0.00751 0.00751 -1.26632 - D10 2.92261 -0.00001 0.00000 0.00662 0.00662 2.92924 - D11 0.81996 0.00000 0.00000 0.00698 0.00698 0.82694 - D12 -0.58845 0.00016 0.00000 0.06988 0.06988 -0.51857 - D13 1.52619 0.00005 0.00000 0.07149 0.07149 1.59768 - D14 -2.71547 0.00011 0.00000 0.07120 0.07120 -2.64428 - Item Value Threshold Converged? - Maximum Force 0.000361 0.000450 YES - RMS Force 0.000101 0.000300 YES - Maximum Displacement 0.075873 0.001800 NO - RMS Displacement 0.026961 0.001200 NO - Predicted change in Energy=-7.648235D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:21:46 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.644605 -0.525544 -0.011481 - 2 8 0 1.243502 0.732030 -0.441774 - 3 6 0 -1.127188 0.703366 0.366015 - 4 6 0 -1.578427 -0.631890 -0.145670 - 5 1 0 0.129605 0.815303 -0.069284 - 6 1 0 -1.005180 0.785722 1.443026 - 7 1 0 -1.603045 1.576346 -0.072053 - 8 1 0 -2.582000 -0.869382 0.220386 - 9 1 0 -0.907871 -1.423463 0.187361 - 10 1 0 -1.608027 -0.647496 -1.233848 - 11 1 0 2.095388 -0.338383 0.821104 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.388355 0.000000 - 3 C 3.055414 2.504698 0.000000 - 4 C 3.227576 3.148212 1.499448 0.000000 - 5 H 2.023966 1.177476 1.334745 2.239994 0.000000 - 6 H 3.294900 2.934608 1.087024 2.205037 1.890951 - 7 H 3.868959 2.992055 1.086480 2.209599 1.892425 - 8 H 4.246902 4.199696 2.147376 1.094330 3.205445 - 9 H 2.713103 3.109721 2.145558 1.089561 2.480786 - 10 H 3.476876 3.265225 2.148394 1.088693 2.552520 - 11 H 0.965107 1.861815 3.417213 3.810212 2.447056 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.810523 0.000000 - 8 H 2.592408 2.650558 0.000000 - 9 H 2.542963 3.090213 1.763747 0.000000 - 10 H 3.095673 2.509037 1.764271 1.764137 0.000000 - 11 H 3.356177 4.259381 4.745607 3.255548 4.246606 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.90D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.577889 -0.634367 0.150510 - 2 8 0 1.250520 0.605635 -0.381238 - 3 6 0 -1.162387 0.710646 0.282364 - 4 6 0 -1.633651 -0.638759 -0.170804 - 5 1 0 0.120875 0.750998 -0.082539 - 6 1 0 -1.099982 0.858483 1.357479 - 7 1 0 -1.578506 1.569144 -0.237504 - 8 1 0 -2.665062 -0.817493 0.148262 - 9 1 0 -1.014117 -1.429554 0.251055 - 10 1 0 -1.600685 -0.723917 -1.255661 - 11 1 0 1.986435 -0.409124 0.995370 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9555166 3.6205232 3.1276248 - Leave Link 202 at Thu May 23 12:21:46 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 128.3617958767 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:21:46 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.08D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:21:47 2019, MaxMem= 671088640 cpu: 5.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:21:47 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-34053.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999998 0.000569 0.001893 -0.000739 Ang= 0.24 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.617469755010 - Leave Link 401 at Thu May 23 12:21:47 2019, MaxMem= 671088640 cpu: 12.3 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.675604035309 - DIIS: error= 1.40D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.675604035309 IErMin= 1 ErrMin= 1.40D-03 - ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-03 BMatP= 2.59D-03 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.817 Goal= None Shift= 0.000 - Gap= 0.843 Goal= None Shift= 0.000 - GapD= 0.817 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.11D-04 MaxDP=2.13D-03 OVMax= 8.68D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.676489908967 Delta-E= -0.000885873658 Rises=F Damp=F - DIIS: error= 3.59D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.676489908967 IErMin= 2 ErrMin= 3.59D-04 - ErrMax= 3.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 2.59D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.59D-03 - Coeff-Com: -0.127D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.126D+00 0.113D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.61D-05 MaxDP=9.65D-04 DE=-8.86D-04 OVMax= 3.77D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.676536016859 Delta-E= -0.000046107892 Rises=F Damp=F - DIIS: error= 2.46D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.676536016859 IErMin= 3 ErrMin= 2.46D-04 - ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 1.19D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 - Coeff-Com: -0.936D-01 0.608D+00 0.486D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.934D-01 0.606D+00 0.487D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.27D-05 MaxDP=4.31D-04 DE=-4.61D-05 OVMax= 1.43D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.676553419987 Delta-E= -0.000017403128 Rises=F Damp=F - DIIS: error= 7.39D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.676553419987 IErMin= 4 ErrMin= 7.39D-05 - ErrMax= 7.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-06 BMatP= 1.02D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.839D-02-0.141D+00 0.136D+00 0.997D+00 - Coeff: 0.839D-02-0.141D+00 0.136D+00 0.997D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=7.38D-06 MaxDP=2.16D-04 DE=-1.74D-05 OVMax= 1.13D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -230.676579362358 Delta-E= -0.000025942372 Rises=F Damp=F - DIIS: error= 1.87D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.676579362358 IErMin= 1 ErrMin= 1.87D-05 - ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-07 BMatP= 8.74D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=7.38D-06 MaxDP=2.16D-04 DE=-2.59D-05 OVMax= 4.54D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.676579690950 Delta-E= -0.000000328591 Rises=F Damp=F - DIIS: error= 1.66D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.676579690950 IErMin= 2 ErrMin= 1.66D-05 - ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 8.74D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.128D+00 0.872D+00 - Coeff: 0.128D+00 0.872D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.40D-06 MaxDP=5.13D-05 DE=-3.29D-07 OVMax= 3.43D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.676579787315 Delta-E= -0.000000096365 Rises=F Damp=F - DIIS: error= 1.15D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.676579787315 IErMin= 3 ErrMin= 1.15D-05 - ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 1.58D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.790D-01 0.466D+00 0.613D+00 - Coeff: -0.790D-01 0.466D+00 0.613D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=8.41D-07 MaxDP=4.07D-05 DE=-9.64D-08 OVMax= 2.05D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.676579849636 Delta-E= -0.000000062321 Rises=F Damp=F - DIIS: error= 6.63D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.676579849636 IErMin= 4 ErrMin= 6.63D-06 - ErrMax= 6.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 1.27D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.634D-01-0.144D+00 0.130D+00 0.108D+01 - Coeff: -0.634D-01-0.144D+00 0.130D+00 0.108D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=9.74D-07 MaxDP=3.40D-05 DE=-6.23D-08 OVMax= 2.46D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.676579890443 Delta-E= -0.000000040807 Rises=F Damp=F - DIIS: error= 4.55D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.676579890443 IErMin= 5 ErrMin= 4.55D-06 - ErrMax= 4.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 2.55D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.583D-02-0.297D+00-0.216D+00 0.490D+00 0.102D+01 - Coeff: 0.583D-02-0.297D+00-0.216D+00 0.490D+00 0.102D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=8.84D-07 MaxDP=3.39D-05 DE=-4.08D-08 OVMax= 2.30D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.676579909008 Delta-E= -0.000000018565 Rises=F Damp=F - DIIS: error= 1.79D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.676579909008 IErMin= 6 ErrMin= 1.79D-06 - ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-09 BMatP= 1.05D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.187D-01-0.113D+00-0.135D+00-0.225D-01 0.528D+00 0.724D+00 - Coeff: 0.187D-01-0.113D+00-0.135D+00-0.225D-01 0.528D+00 0.724D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.10D-07 MaxDP=1.11D-05 DE=-1.86D-08 OVMax= 7.44D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.676579911773 Delta-E= -0.000000002765 Rises=F Damp=F - DIIS: error= 6.74D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.676579911773 IErMin= 7 ErrMin= 6.74D-07 - ErrMax= 6.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 3.04D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.183D-02 0.677D-01 0.569D-01-0.979D-01-0.270D+00-0.745D-01 - Coeff-Com: 0.132D+01 - Coeff: -0.183D-02 0.677D-01 0.569D-01-0.979D-01-0.270D+00-0.745D-01 - Coeff: 0.132D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.62D-07 MaxDP=5.95D-06 DE=-2.76D-09 OVMax= 3.90D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.676579912276 Delta-E= -0.000000000503 Rises=F Damp=F - DIIS: error= 2.20D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.676579912276 IErMin= 8 ErrMin= 2.20D-07 - ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-11 BMatP= 2.77D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.318D-02 0.362D-01 0.384D-01-0.300D-01-0.166D+00-0.123D+00 - Coeff-Com: 0.475D+00 0.772D+00 - Coeff: -0.318D-02 0.362D-01 0.384D-01-0.300D-01-0.166D+00-0.123D+00 - Coeff: 0.475D+00 0.772D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.66D-08 MaxDP=1.31D-06 DE=-5.03D-10 OVMax= 8.41D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.676579912306 Delta-E= -0.000000000030 Rises=F Damp=F - DIIS: error= 4.45D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.676579912306 IErMin= 9 ErrMin= 4.45D-08 - ErrMax= 4.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 4.66D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.324D-03-0.313D-03 0.150D-02 0.453D-02-0.411D-02-0.166D-01 - Coeff-Com: -0.341D-01 0.137D+00 0.912D+00 - Coeff: -0.324D-03-0.313D-03 0.150D-02 0.453D-02-0.411D-02-0.166D-01 - Coeff: -0.341D-01 0.137D+00 0.912D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=5.88D-09 MaxDP=1.90D-07 DE=-3.03D-11 OVMax= 1.07D-06 - - SCF Done: E(UM062X) = -230.676579912 A.U. after 13 cycles - NFock= 13 Conv=0.59D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294588641441D+02 PE=-7.979584584454D+02 EE= 2.094612185123D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 12:22:14 2019, MaxMem= 671088640 cpu: 332.5 elap: 27.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 5.88D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 33. - PRISM was handed 670705112 working-precision words and 3338 shell-pairs - IPart= 0 NShTot= 3338 NBatch= 63 AvBLen= 53.0 - PrSmSu: NxtVal= 34. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33459027 working-precision words and 3398 shell-pairs - PRISM was handed 33459027 working-precision words and 3398 shell-pairs - PRISM was handed 33459027 working-precision words and 3398 shell-pairs - PRISM was handed 33459027 working-precision words and 3398 shell-pairs - PRISM was handed 33459027 working-precision words and 3398 shell-pairs - PRISM was handed 33459027 working-precision words and 3398 shell-pairs - PRISM was handed 33459027 working-precision words and 3398 shell-pairs - PRISM was handed 33459027 working-precision words and 3398 shell-pairs - PRISM was handed 33459027 working-precision words and 3398 shell-pairs - PRISM was handed 33459027 working-precision words and 3398 shell-pairs - PRISM was handed 33459027 working-precision words and 3398 shell-pairs - PRISM was handed 33459027 working-precision words and 3398 shell-pairs - PRISM was handed 33459027 working-precision words and 3398 shell-pairs - PRISM was handed 33459027 working-precision words and 3398 shell-pairs - PRISM was handed 33459027 working-precision words and 3398 shell-pairs - PRISM was handed 33459027 working-precision words and 3398 shell-pairs - PRISM was handed 33459027 working-precision words and 3398 shell-pairs - PRISM was handed 33459027 working-precision words and 3398 shell-pairs - PRISM was handed 33459027 working-precision words and 3398 shell-pairs - PRISM was handed 33459027 working-precision words and 3398 shell-pairs - IPart= 11 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 1 NShTot= 201 NBatch= 56 AvBLen= 3.6 - IPart= 0 NShTot= 211 NBatch= 65 AvBLen= 3.2 - IPart= 17 NShTot= 149 NBatch= 21 AvBLen= 7.1 - IPart= 2 NShTot= 191 NBatch= 46 AvBLen= 4.2 - IPart= 3 NShTot= 191 NBatch= 46 AvBLen= 4.2 - IPart= 4 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 6 NShTot= 174 NBatch= 33 AvBLen= 5.3 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 14 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 13 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 12 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 15 NShTot= 158 NBatch= 25 AvBLen= 6.3 - IPart= 7 NShTot= 173 NBatch= 32 AvBLen= 5.4 - IPart= 16 NShTot= 153 NBatch= 21 AvBLen= 7.3 - IPart= 18 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 9 NShTot= 166 NBatch= 26 AvBLen= 6.4 - IPart= 5 NShTot= 178 NBatch= 37 AvBLen= 4.8 - IPart= 19 NShTot= 148 NBatch= 21 AvBLen= 7.0 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33472433 working-precision words and 3248 shell-pairs - PRISM was handed 33472433 working-precision words and 3248 shell-pairs - PRISM was handed 33472433 working-precision words and 3248 shell-pairs - PRISM was handed 33472433 working-precision words and 3248 shell-pairs - PRISM was handed 33472433 working-precision words and 3248 shell-pairs - PRISM was handed 33472433 working-precision words and 3248 shell-pairs - PRISM was handed 33472433 working-precision words and 3248 shell-pairs - PRISM was handed 33472433 working-precision words and 3248 shell-pairs - PRISM was handed 33472433 working-precision words and 3248 shell-pairs - PRISM was handed 33472433 working-precision words and 3248 shell-pairs - PRISM was handed 33472433 working-precision words and 3248 shell-pairs - PRISM was handed 33472433 working-precision words and 3248 shell-pairs - PRISM was handed 33472433 working-precision words and 3248 shell-pairs - PRISM was handed 33472433 working-precision words and 3248 shell-pairs - PRISM was handed 33472433 working-precision words and 3248 shell-pairs - PRISM was handed 33472433 working-precision words and 3248 shell-pairs - PRISM was handed 33472433 working-precision words and 3248 shell-pairs - PRISM was handed 33472433 working-precision words and 3248 shell-pairs - PRISM was handed 33472433 working-precision words and 3248 shell-pairs - PRISM was handed 33472433 working-precision words and 3248 shell-pairs - IPart= 17 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 4 NShTot= 1892 NBatch= 172 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 3 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 1 NShTot= 2079 NBatch= 189 AvBLen= 11.0 - IPart= 6 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 8 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 7 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 5 NShTot= 1870 NBatch= 170 AvBLen= 11.0 - IPart= 10 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 0 NShTot= 2211 NBatch= 201 AvBLen= 11.0 - IPart= 9 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 11 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 13 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 12 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 18 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 14 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 15 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 16 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 19 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -4.429364191351D-01 Y= 4.708966377172D-02 Z= 7.331716656776D-01 - I= 1 X= 4.447182391057D+00 Y= -9.152797005716D+00 Z= -5.185544671071D-02 - I= 2 X= 3.978350635820D+00 Y= 8.197934609786D+00 Z= -4.955851357906D+00 - I= 3 X= -2.950586803718D+00 Y= 2.880054755460D+00 Z= 1.214582881002D+00 - I= 4 X= -3.442473814758D+00 Y= -2.364569977424D+00 Z= -6.075804702558D-01 - I= 5 X= -2.761052293729D-01 Y= 4.674077842608D-01 Z= 7.553231768785D-02 - I= 6 X= -4.069425894575D-02 Y= 7.845130801722D-01 Z= 3.174854460100D+00 - I= 7 X= -1.396437228385D+00 Y= 2.751226018807D+00 Z= -1.334821123168D+00 - I= 8 X= -2.841275220891D+00 Y= -7.961088705267D-01 Z= 6.923695824924D-01 - I= 9 X= 9.959382810052D-01 Y= -2.626025594699D+00 Z= 1.058240282094D+00 - I= 10 X= -3.643404462206D-01 Y= -6.084138265361D-01 Z= -3.035943840121D+00 - I= 11 X= 1.890441694409D+00 Y= 4.667790264160D-01 Z= 3.770472714786D+00 - Leave Link 701 at Thu May 23 12:22:15 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:22:15 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670727297 working-precision words and 3343 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5589496 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468947 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468947 working-precision words and 3343 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468947 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468947 working-precision words and 3343 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468947 working-precision words and 3343 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468947 working-precision words and 3343 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468947 working-precision words and 3343 shell-pairs - PrismC was handed 33468947 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468947 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468947 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468947 working-precision words and 3343 shell-pairs - PrismC was handed 33468947 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468947 working-precision words and 3343 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468947 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468947 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468947 working-precision words and 3343 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468947 working-precision words and 3343 shell-pairs - PrismC was handed 33468947 working-precision words and 3343 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468947 working-precision words and 3343 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468947 working-precision words and 3343 shell-pairs - IPart= 16 NShTot= 244358 NShNF= 244358 NShFF= 0 MinMC= 7 - NShCPU= 244358 NBCPU= 6444 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 235102 NShNF= 235102 NShFF= 0 MinMC= 7 - NShCPU= 235102 NBCPU= 5689 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 229047 NShNF= 229047 NShFF= 0 MinMC= 7 - NShCPU= 229047 NBCPU= 5033 AvBCPU= 45.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 227856 NShNF= 227856 NShFF= 0 MinMC= 7 - NShCPU= 227856 NBCPU= 5606 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 242002 NShNF= 242002 NShFF= 0 MinMC= 7 - NShCPU= 242002 NBCPU= 5731 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 238354 NShNF= 238354 NShFF= 0 MinMC= 7 - NShCPU= 238354 NBCPU= 6172 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 212293 NShNF= 212293 NShFF= 0 MinMC= 7 - NShCPU= 212293 NBCPU= 5354 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 236654 NShNF= 236654 NShFF= 0 MinMC= 7 - NShCPU= 236654 NBCPU= 5672 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 243267 NShNF= 243267 NShFF= 0 MinMC= 7 - NShCPU= 243267 NBCPU= 5790 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 242151 NShNF= 242151 NShFF= 0 MinMC= 7 - NShCPU= 242151 NBCPU= 6024 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 233721 NShNF= 233721 NShFF= 0 MinMC= 7 - NShCPU= 233721 NBCPU= 5236 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 243050 NShNF= 243050 NShFF= 0 MinMC= 7 - NShCPU= 243050 NBCPU= 5738 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 236614 NShNF= 236614 NShFF= 0 MinMC= 7 - NShCPU= 236614 NBCPU= 5902 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 239073 NShNF= 239073 NShFF= 0 MinMC= 7 - NShCPU= 239073 NBCPU= 5388 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 222389 NShNF= 222389 NShFF= 0 MinMC= 7 - NShCPU= 222389 NBCPU= 5114 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 235825 NShNF= 235825 NShFF= 0 MinMC= 7 - NShCPU= 235825 NBCPU= 5865 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 249920 NShNF= 249920 NShFF= 0 MinMC= 7 - NShCPU= 249920 NBCPU= 5847 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 246224 NShNF= 246224 NShFF= 0 MinMC= 7 - NShCPU= 246224 NBCPU= 6172 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 241246 NShNF= 241246 NShFF= 0 MinMC= 7 - NShCPU= 241246 NBCPU= 5514 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 241293 NShNF= 241293 NShFF= 0 MinMC= 7 - NShCPU= 241293 NBCPU= 5782 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 6001665 LenVP= 33468948 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 18 9651 of 10444 points in 10 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10351 of 11308 points in 11 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10899 of 12046 points in 12 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11536 of 12952 points in 13 batches and 103 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11149 of 12396 points in 12 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11127 of 12838 points in 14 batches and 101 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10134 of 10704 points in 9 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 12047 of 13518 points in 12 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 9816 of 10676 points in 11 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 12088 of 13170 points in 10 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10147 of 10704 points in 9 batches and 38 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11723 of 12762 points in 11 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10071 of 10732 points in 10 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10062 of 10676 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10883 of 12376 points in 11 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10359 of 10810 points in 9 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11587 of 12320 points in 11 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11643 of 12692 points in 11 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 15009 of 17734 points in 16 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 13051 of 14686 points in 12 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -4.429364191351D-01 Y= 4.708966377172D-02 Z= 7.331716656776D-01 - I= 1 X= 4.258219202669D-05 Y= 4.336139873118D-05 Z= 3.819703691281D-05 - I= 2 X= 8.189765372801D-05 Y= 4.460336078793D-05 Z= -4.554429840198D-05 - I= 3 X= -4.758357827273D-05 Y= -3.228682289169D-05 Z= 4.703929307426D-05 - I= 4 X= -8.467062520756D-05 Y= -3.160341490638D-05 Z= -1.230014724185D-05 - I= 5 X= 2.738116764289D-05 Y= -4.389561598805D-05 Z= -3.084478772998D-05 - I= 6 X= 1.393897789270D-05 Y= 9.946954970363D-06 Z= -2.073764360233D-08 - I= 7 X= -6.461390704926D-06 Y= 3.659908432319D-06 Z= 5.653983355280D-06 - I= 8 X= 4.426450206374D-07 Y= 3.318492198368D-06 Z= -5.961323892523D-06 - I= 9 X= -2.005113874681D-05 Y= 1.262923639755D-05 Z= -3.520978867355D-06 - I= 10 X= -2.687810218283D-06 Y= 3.538835880446D-06 Z= 1.249502709744D-06 - I= 11 X= -4.788093117103D-06 Y= -1.327233353682D-05 Z= 6.052457759420D-06 - Leave Link 703 at Thu May 23 12:22:19 2019, MaxMem= 671088640 cpu: 90.7 elap: 4.6 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 412 IFX = 451 IFXYZ = 484 - IFFX = 517 IFFFX = 517 IFLen = 39 - IFFLen= 0 IFFFLn= 0 IEDerv= 517 - LEDerv= 1637 IFroze= 2562 ICStrt= 98176 - Dipole =-4.42936419D-01 4.70896638D-02 7.33171666D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000042582 0.000043361 0.000038197 - 2 8 0.000081898 0.000044603 -0.000045544 - 3 6 -0.000047584 -0.000032287 0.000047039 - 4 6 -0.000084671 -0.000031603 -0.000012300 - 5 1 0.000027381 -0.000043896 -0.000030845 - 6 1 0.000013939 0.000009947 -0.000000021 - 7 1 -0.000006461 0.000003660 0.000005654 - 8 1 0.000000443 0.000003318 -0.000005961 - 9 1 -0.000020051 0.000012629 -0.000003521 - 10 1 -0.000002688 0.000003539 0.000001250 - 11 1 -0.000004788 -0.000013272 0.000006052 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000084671 RMS 0.000032403 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000043298 -0.000042467 -0.000038397 - 2 8 -0.000077427 -0.000050455 0.000047226 - 3 6 0.000043528 0.000036961 -0.000047525 - 4 6 0.000084126 0.000033966 0.000009395 - 5 1 -0.000026959 0.000040801 0.000035163 - 6 1 -0.000013564 -0.000010452 0.000000183 - 7 1 0.000006230 -0.000003050 -0.000006245 - 8 1 0.000000031 -0.000003700 0.000005749 - 9 1 0.000020648 -0.000012054 0.000001526 - 10 1 0.000002727 -0.000003349 -0.000001630 - 11 1 0.000003957 0.000013798 -0.000005446 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000084126 RMS 0.000032403 - Final forces over variables, Energy=-2.30676580D+02: - -3.18857036D-05-8.69113373D-06-7.72821268D-05-4.00268057D-05 - -1.43016024D-04-2.63057140D-05-4.91990104D-06 2.00957338D-06 - 5.02119906D-05 4.69926065D-06 2.92600096D-05-1.26590553D-04 - -2.43736097D-04-4.02469311D-05 9.22615241D-05 7.53098784D-05 - 1.14751828D-04-6.78555800D-06 1.04990885D-05-2.42448009D-05 - 3.65960577D-05 6.76311365D-06-1.67801689D-05-1.40677555D-05 - -3.61089644D-04 2.07341334D-05 2.78313050D-04-3.70023098D-05 - -3.65088371D-05-2.68978188D-05 4.28929422D-05 4.33864149D-05 - 5.29974332D-05-1.00445530D-05-9.55108027D-06 5.99379613D-08 - 1.58146437D-04 4.72645055D-05 1.07278199D-04 - Leave Link 716 at Thu May 23 12:22:19 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000228336 RMS 0.000067154 - Search for a saddle point. - Step number 5 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - ITU= 0 0 0 0 0 - Eigenvalues --- -0.07209 0.00044 0.00229 0.00703 0.01851 - Eigenvalues --- 0.02816 0.03312 0.04338 0.04437 0.05446 - Eigenvalues --- 0.07628 0.09232 0.12087 0.12324 0.14675 - Eigenvalues --- 0.16140 0.18970 0.20332 0.25161 0.31973 - Eigenvalues --- 0.33621 0.34621 0.34865 0.35448 0.35779 - Eigenvalues --- 0.42202 0.52348 - Eigenvectors required to have negative eigenvalues: - R3 R5 R1 D7 D6 - 1 0.71711 -0.63648 -0.12901 -0.08914 -0.08203 - A3 D11 D1 D8 D9 - 1 0.07772 0.07716 0.07610 -0.07321 0.06834 - RFO step: Lambda0=8.817079913D-10 Lambda=-4.56572917D-06. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.01703894 RMS(Int)= 0.00017116 - Iteration 2 RMS(Cart)= 0.00021378 RMS(Int)= 0.00000033 - Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000033 - ITry= 1 IFail=0 DXMaxC= 4.70D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62361 -0.00000 0.00000 0.00006 0.00006 2.62367 - R2 1.82379 0.00000 0.00000 0.00000 0.00000 1.82379 - R3 2.22511 -0.00011 0.00000 -0.00063 -0.00063 2.22448 - R4 2.83355 -0.00005 0.00000 -0.00016 -0.00016 2.83338 - R5 2.52230 -0.00015 0.00000 0.00040 0.00040 2.52270 - R6 2.05418 -0.00000 0.00000 -0.00008 -0.00008 2.05410 - R7 2.05315 -0.00000 0.00000 -0.00001 -0.00001 2.05314 - R8 2.06798 0.00000 0.00000 0.00005 0.00005 2.06804 - R9 2.05897 0.00002 0.00000 -0.00010 -0.00010 2.05888 - R10 2.05733 0.00000 0.00000 0.00005 0.00005 2.05739 - A1 1.79944 -0.00003 0.00000 -0.00024 -0.00024 1.79920 - A2 1.81246 -0.00005 0.00000 0.00069 0.00069 1.81316 - A3 1.82012 -0.00020 0.00000 -0.00062 -0.00062 1.81950 - A4 2.02567 -0.00001 0.00000 0.00029 0.00029 2.02596 - A5 2.03322 0.00006 0.00000 -0.00031 -0.00031 2.03291 - A6 1.78348 0.00009 0.00000 0.00222 0.00222 1.78571 - A7 1.78598 0.00007 0.00000 -0.00166 -0.00166 1.78431 - A8 1.96901 -0.00001 0.00000 0.00009 0.00009 1.96910 - A9 1.93380 0.00001 0.00000 -0.00006 -0.00006 1.93375 - A10 1.93632 -0.00001 0.00000 0.00067 0.00067 1.93700 - A11 1.94125 0.00001 0.00000 -0.00015 -0.00015 1.94110 - A12 1.88020 0.00000 0.00000 0.00005 0.00005 1.88025 - A13 1.88210 -0.00000 0.00000 0.00002 0.00002 1.88211 - A14 1.88791 -0.00000 0.00000 -0.00056 -0.00056 1.88736 - A15 2.98648 -0.00023 0.00000 0.00029 0.00029 2.98677 - D1 -1.67780 -0.00001 0.00000 -0.00123 -0.00123 -1.67903 - D2 -0.33920 0.00012 0.00000 -0.01504 -0.01504 -0.35423 - D3 3.06370 -0.00001 0.00000 0.00543 0.00543 3.06913 - D4 0.97608 -0.00001 0.00000 0.00496 0.00496 0.98104 - D5 -1.12622 -0.00000 0.00000 0.00531 0.00531 -1.12091 - D6 1.11712 0.00002 0.00000 0.00300 0.00300 1.12011 - D7 -0.97051 0.00002 0.00000 0.00253 0.00253 -0.96798 - D8 -3.07281 0.00003 0.00000 0.00288 0.00288 -3.06993 - D9 -1.26632 -0.00002 0.00000 0.00287 0.00287 -1.26346 - D10 2.92924 -0.00002 0.00000 0.00240 0.00240 2.93164 - D11 0.82694 -0.00002 0.00000 0.00275 0.00275 0.82969 - D12 -0.51857 0.00007 0.00000 0.04683 0.04683 -0.47173 - D13 1.59768 0.00001 0.00000 0.04786 0.04786 1.64554 - D14 -2.64428 0.00005 0.00000 0.04816 0.04815 -2.59612 - Item Value Threshold Converged? - Maximum Force 0.000228 0.000450 YES - RMS Force 0.000067 0.000300 YES - Maximum Displacement 0.047003 0.001800 NO - RMS Displacement 0.017046 0.001200 NO - Predicted change in Energy=-2.298916D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:22:19 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.637006 -0.527226 -0.031775 - 2 8 0 1.243037 0.742930 -0.430667 - 3 6 0 -1.130666 0.707326 0.367655 - 4 6 0 -1.571182 -0.632409 -0.141405 - 5 1 0 0.129018 0.822953 -0.058882 - 6 1 0 -1.019582 0.796110 1.445296 - 7 1 0 -1.605922 1.575777 -0.079947 - 8 1 0 -2.578544 -0.870873 0.213526 - 9 1 0 -0.902522 -1.420157 0.204107 - 10 1 0 -1.587123 -0.654565 -1.229785 - 11 1 0 2.087841 -0.363256 0.805660 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.388388 0.000000 - 3 C 3.056742 2.504606 0.000000 - 4 C 3.211783 3.145641 1.499362 0.000000 - 5 H 2.024289 1.177143 1.334957 2.239547 0.000000 - 6 H 3.315179 2.939644 1.086983 2.205119 1.892764 - 7 H 3.865426 2.988847 1.086472 2.209314 1.891350 - 8 H 4.236641 4.198074 2.147282 1.094359 3.205331 - 9 H 2.702252 3.112122 2.145922 1.089510 2.482898 - 10 H 3.441867 3.255977 2.148235 1.088722 2.549355 - 11 H 0.965108 1.861677 3.420056 3.789171 2.447756 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.810537 0.000000 - 8 H 2.593541 2.649192 0.000000 - 9 H 2.542851 3.090482 1.763761 0.000000 - 10 H 3.095580 2.509363 1.764328 1.763762 0.000000 - 11 H 3.377771 4.264743 4.731115 3.228185 4.211087 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.19D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.572208 -0.637275 0.142648 - 2 8 0 1.251936 0.613228 -0.368517 - 3 6 0 -1.166636 0.713657 0.274502 - 4 6 0 -1.624558 -0.643924 -0.167503 - 5 1 0 0.120676 0.756583 -0.076346 - 6 1 0 -1.119791 0.876007 1.348271 - 7 1 0 -1.580037 1.562901 -0.262441 - 8 1 0 -2.660366 -0.822795 0.137010 - 9 1 0 -1.008859 -1.426457 0.274752 - 10 1 0 -1.573337 -0.743774 -1.250425 - 11 1 0 1.975723 -0.428489 0.994129 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9127040 3.6428211 3.1311807 - Leave Link 202 at Thu May 23 12:22:19 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 128.4265983125 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:22:20 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.08D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:22:20 2019, MaxMem= 671088640 cpu: 4.1 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:22:20 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-34053.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999999 0.000575 0.001188 -0.000684 Ang= 0.17 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.617496289837 - Leave Link 401 at Thu May 23 12:22:20 2019, MaxMem= 671088640 cpu: 10.9 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.676211356536 - DIIS: error= 8.89D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.676211356536 IErMin= 1 ErrMin= 8.89D-04 - ErrMax= 8.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-04 BMatP= 9.44D-04 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.89D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.816 Goal= None Shift= 0.000 - Gap= 0.843 Goal= None Shift= 0.000 - RMSDP=6.67D-05 MaxDP=1.27D-03 OVMax= 5.18D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.676536423452 Delta-E= -0.000325066916 Rises=F Damp=F - DIIS: error= 2.11D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.676536423452 IErMin= 2 ErrMin= 2.11D-04 - ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-05 BMatP= 9.44D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 - Coeff-Com: -0.127D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.127D+00 0.113D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.19D-05 MaxDP=5.93D-04 DE=-3.25D-04 OVMax= 2.27D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.676553391757 Delta-E= -0.000016968305 Rises=F Damp=F - DIIS: error= 1.43D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.676553391757 IErMin= 3 ErrMin= 1.43D-04 - ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-05 BMatP= 4.30D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 - Coeff-Com: -0.937D-01 0.608D+00 0.486D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.935D-01 0.607D+00 0.486D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=7.63D-06 MaxDP=2.56D-04 DE=-1.70D-05 OVMax= 8.57D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -230.676581706714 Delta-E= -0.000028314957 Rises=F Damp=F - DIIS: error= 4.36D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.676581706714 IErMin= 1 ErrMin= 4.36D-05 - ErrMax= 4.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 2.69D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=7.63D-06 MaxDP=2.56D-04 DE=-2.83D-05 OVMax= 5.98D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.676581877025 Delta-E= -0.000000170311 Rises=F Damp=F - DIIS: error= 4.95D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.676581877025 IErMin= 1 ErrMin= 4.36D-05 - ErrMax= 4.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-06 BMatP= 2.69D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.567D+00 0.433D+00 - Coeff: 0.567D+00 0.433D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.27D-06 MaxDP=8.11D-05 DE=-1.70D-07 OVMax= 2.58D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.676582595984 Delta-E= -0.000000718959 Rises=F Damp=F - DIIS: error= 1.13D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.676582595984 IErMin= 3 ErrMin= 1.13D-05 - ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 2.69D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.156D+00 0.296D-01 0.113D+01 - Coeff: -0.156D+00 0.296D-01 0.113D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.39D-06 MaxDP=4.64D-05 DE=-7.19D-07 OVMax= 2.88D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.676582690696 Delta-E= -0.000000094712 Rises=F Damp=F - DIIS: error= 5.94D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.676582690696 IErMin= 4 ErrMin= 5.94D-06 - ErrMax= 5.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 1.23D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.175D-01-0.422D-01-0.183D+00 0.124D+01 - Coeff: -0.175D-01-0.422D-01-0.183D+00 0.124D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=8.05D-07 MaxDP=3.30D-05 DE=-9.47D-08 OVMax= 1.83D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.676582715618 Delta-E= -0.000000024923 Rises=F Damp=F - DIIS: error= 2.73D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.676582715618 IErMin= 5 ErrMin= 2.73D-06 - ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-09 BMatP= 1.31D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.252D-01-0.142D-01-0.245D+00 0.209D+00 0.103D+01 - Coeff: 0.252D-01-0.142D-01-0.245D+00 0.209D+00 0.103D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=4.60D-07 MaxDP=1.67D-05 DE=-2.49D-08 OVMax= 1.18D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.676582723730 Delta-E= -0.000000008111 Rises=F Damp=F - DIIS: error= 1.80D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.676582723730 IErMin= 6 ErrMin= 1.80D-06 - ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 4.57D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.936D-02 0.106D-01 0.148D-01-0.355D+00 0.169D+00 0.115D+01 - Coeff: 0.936D-02 0.106D-01 0.148D-01-0.355D+00 0.169D+00 0.115D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.38D-07 MaxDP=1.24D-05 DE=-8.11D-09 OVMax= 8.11D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.676582726805 Delta-E= -0.000000003076 Rises=F Damp=F - DIIS: error= 9.37D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.676582726805 IErMin= 7 ErrMin= 9.37D-07 - ErrMax= 9.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-10 BMatP= 1.45D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.614D-02 0.110D-01 0.109D+00-0.241D+00-0.325D+00 0.506D+00 - Coeff-Com: 0.947D+00 - Coeff: -0.614D-02 0.110D-01 0.109D+00-0.241D+00-0.325D+00 0.506D+00 - Coeff: 0.947D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.90D-07 MaxDP=6.93D-06 DE=-3.08D-09 OVMax= 4.96D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.676582727464 Delta-E= -0.000000000659 Rises=F Damp=F - DIIS: error= 1.97D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.676582727464 IErMin= 8 ErrMin= 1.97D-07 - ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-11 BMatP= 4.71D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.352D-02 0.311D-02 0.416D-01-0.586D-01-0.132D+00 0.738D-01 - Coeff-Com: 0.329D+00 0.746D+00 - Coeff: -0.352D-02 0.311D-02 0.416D-01-0.586D-01-0.132D+00 0.738D-01 - Coeff: 0.329D+00 0.746D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.13D-08 MaxDP=1.19D-06 DE=-6.59D-10 OVMax= 7.65D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -230.676582727501 Delta-E= -0.000000000036 Rises=F Damp=F - DIIS: error= 9.12D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.676582727501 IErMin= 9 ErrMin= 9.12D-08 - ErrMax= 9.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-12 BMatP= 4.82D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.635D-03-0.187D-02-0.169D-01 0.420D-01 0.548D-01-0.107D+00 - Coeff-Com: -0.177D+00 0.198D+00 0.101D+01 - Coeff: 0.635D-03-0.187D-02-0.169D-01 0.420D-01 0.548D-01-0.107D+00 - Coeff: -0.177D+00 0.198D+00 0.101D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.62D-08 MaxDP=5.71D-07 DE=-3.64D-11 OVMax= 3.74D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.676582727506 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 1.78D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.676582727506 IErMin=10 ErrMin= 1.78D-08 - ErrMax= 1.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-13 BMatP= 7.98D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.305D-03-0.438D-03-0.548D-02 0.101D-01 0.183D-01-0.219D-01 - Coeff-Com: -0.532D-01-0.448D-02 0.194D+00 0.863D+00 - Coeff: 0.305D-03-0.438D-03-0.548D-02 0.101D-01 0.183D-01-0.219D-01 - Coeff: -0.532D-01-0.448D-02 0.194D+00 0.863D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.67D-09 MaxDP=4.73D-08 DE=-4.66D-12 OVMax= 3.09D-07 - - SCF Done: E(UM062X) = -230.676582728 A.U. after 13 cycles - NFock= 13 Conv=0.17D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294593610667D+02 PE=-7.980889083733D+02 EE= 2.095263662666D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 12:22:49 2019, MaxMem= 671088640 cpu: 346.2 elap: 28.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 1.67D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 33. - PRISM was handed 670705070 working-precision words and 3338 shell-pairs - IPart= 0 NShTot= 3338 NBatch= 63 AvBLen= 53.0 - PrSmSu: NxtVal= 34. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - IPart= 15 NShTot= 158 NBatch= 25 AvBLen= 6.3 - IPart= 12 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 18 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 0 NShTot= 211 NBatch= 65 AvBLen= 3.2 - IPart= 1 NShTot= 200 NBatch= 55 AvBLen= 3.6 - IPart= 5 NShTot= 177 NBatch= 36 AvBLen= 4.9 - IPart= 4 NShTot= 180 NBatch= 37 AvBLen= 4.9 - IPart= 3 NShTot= 191 NBatch= 46 AvBLen= 4.2 - IPart= 6 NShTot= 175 NBatch= 34 AvBLen= 5.1 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 11 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 7 NShTot= 173 NBatch= 32 AvBLen= 5.4 - IPart= 13 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 14 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 19 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 2 NShTot= 192 NBatch= 47 AvBLen= 4.1 - IPart= 9 NShTot= 166 NBatch= 26 AvBLen= 6.4 - IPart= 17 NShTot= 149 NBatch= 21 AvBLen= 7.1 - IPart= 16 NShTot= 153 NBatch= 21 AvBLen= 7.3 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33472408 working-precision words and 3248 shell-pairs - PRISM was handed 33472408 working-precision words and 3248 shell-pairs - PRISM was handed 33472408 working-precision words and 3248 shell-pairs - PRISM was handed 33472408 working-precision words and 3248 shell-pairs - PRISM was handed 33472408 working-precision words and 3248 shell-pairs - PRISM was handed 33472408 working-precision words and 3248 shell-pairs - PRISM was handed 33472408 working-precision words and 3248 shell-pairs - PRISM was handed 33472408 working-precision words and 3248 shell-pairs - PRISM was handed 33472408 working-precision words and 3248 shell-pairs - PRISM was handed 33472408 working-precision words and 3248 shell-pairs - PRISM was handed 33472408 working-precision words and 3248 shell-pairs - PRISM was handed 33472408 working-precision words and 3248 shell-pairs - PRISM was handed 33472408 working-precision words and 3248 shell-pairs - PRISM was handed 33472408 working-precision words and 3248 shell-pairs - PRISM was handed 33472408 working-precision words and 3248 shell-pairs - PRISM was handed 33472408 working-precision words and 3248 shell-pairs - PRISM was handed 33472408 working-precision words and 3248 shell-pairs - PRISM was handed 33472408 working-precision words and 3248 shell-pairs - PRISM was handed 33472408 working-precision words and 3248 shell-pairs - PRISM was handed 33472408 working-precision words and 3248 shell-pairs - IPart= 15 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 12 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 18 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 0 NShTot= 2189 NBatch= 199 AvBLen= 11.0 - IPart= 8 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 5 NShTot= 1859 NBatch= 169 AvBLen= 11.0 - IPart= 7 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 17 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 9 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 4 NShTot= 1881 NBatch= 171 AvBLen= 11.0 - IPart= 10 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 6 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 1 NShTot= 2112 NBatch= 192 AvBLen= 11.0 - IPart= 13 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 19 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 11 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 16 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 14 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 3 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -4.473007652005D-01 Y= 3.369595182665D-02 Z= 7.316005239732D-01 - I= 1 X= 4.440426116288D+00 Y= -9.151569703688D+00 Z= -2.082135604952D-01 - I= 2 X= 4.033004872202D+00 Y= 8.286438736803D+00 Z= -4.783890362603D+00 - I= 3 X= -2.965535468378D+00 Y= 2.887657402213D+00 Z= 1.188971754354D+00 - I= 4 X= -3.436883335813D+00 Y= -2.380718113274D+00 Z= -5.952166315797D-01 - I= 5 X= -2.783454673979D-01 Y= 4.710291377410D-01 Z= 7.960845645834D-02 - I= 6 X= -8.543679124913D-02 Y= 8.255869543823D-01 Z= 3.165902973463D+00 - I= 7 X= -1.392738171419D+00 Y= 2.726465876169D+00 Z= -1.385341274583D+00 - I= 8 X= -2.850990636370D+00 Y= -7.988698810663D-01 Z= 6.600326696345D-01 - I= 9 X= 9.867950950138D-01 Y= -2.606542682974D+00 Z= 1.119160600845D+00 - I= 10 X= -3.154294512756D-01 Y= -6.512886864617D-01 Z= -3.033024720871D+00 - I= 11 X= 1.865133238398D+00 Y= 3.918109601569D-01 Z= 3.792010095378D+00 - Leave Link 701 at Thu May 23 12:22:49 2019, MaxMem= 671088640 cpu: 9.6 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:22:49 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670727227 working-precision words and 3343 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5589496 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468905 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468905 working-precision words and 3343 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468905 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468905 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468905 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468905 working-precision words and 3343 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468905 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468905 working-precision words and 3343 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468905 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468905 working-precision words and 3343 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468905 working-precision words and 3343 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468905 working-precision words and 3343 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468905 working-precision words and 3343 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468905 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468905 working-precision words and 3343 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468905 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468905 working-precision words and 3343 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468905 working-precision words and 3343 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468905 working-precision words and 3343 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468905 working-precision words and 3343 shell-pairs - IPart= 0 NShTot= 229425 NShNF= 229425 NShFF= 0 MinMC= 7 - NShCPU= 229425 NBCPU= 4976 AvBCPU= 46.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 237787 NShNF= 237787 NShFF= 0 MinMC= 7 - NShCPU= 237787 NBCPU= 5523 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 221159 NShNF= 221159 NShFF= 0 MinMC= 7 - NShCPU= 221159 NBCPU= 5595 AvBCPU= 39.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 223989 NShNF= 223989 NShFF= 0 MinMC= 7 - NShCPU= 223989 NBCPU= 5753 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 239605 NShNF= 239605 NShFF= 0 MinMC= 7 - NShCPU= 239605 NBCPU= 5636 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 249332 NShNF= 249332 NShFF= 0 MinMC= 7 - NShCPU= 249332 NBCPU= 5589 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 256770 NShNF= 256770 NShFF= 0 MinMC= 7 - NShCPU= 256770 NBCPU= 5880 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 233897 NShNF= 233897 NShFF= 0 MinMC= 7 - NShCPU= 233897 NBCPU= 5961 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 241147 NShNF= 241147 NShFF= 0 MinMC= 7 - NShCPU= 241147 NBCPU= 6017 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 237414 NShNF= 237414 NShFF= 0 MinMC= 7 - NShCPU= 237414 NBCPU= 5833 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 240980 NShNF= 240980 NShFF= 0 MinMC= 7 - NShCPU= 240980 NBCPU= 5629 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 240557 NShNF= 240557 NShFF= 0 MinMC= 7 - NShCPU= 240557 NBCPU= 5924 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 231035 NShNF= 231035 NShFF= 0 MinMC= 7 - NShCPU= 231035 NBCPU= 5745 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 242583 NShNF= 242583 NShFF= 0 MinMC= 7 - NShCPU= 242583 NBCPU= 5513 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 235623 NShNF= 235623 NShFF= 0 MinMC= 7 - NShCPU= 235623 NBCPU= 5976 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 229480 NShNF= 229480 NShFF= 0 MinMC= 7 - NShCPU= 229480 NBCPU= 6163 AvBCPU= 37.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 232755 NShNF= 232755 NShFF= 0 MinMC= 7 - NShCPU= 232755 NBCPU= 5319 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 244086 NShNF= 244086 NShFF= 0 MinMC= 7 - NShCPU= 244086 NBCPU= 5655 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 240781 NShNF= 240781 NShFF= 0 MinMC= 7 - NShCPU= 240781 NBCPU= 5626 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 237450 NShNF= 237450 NShFF= 0 MinMC= 7 - NShCPU= 237450 NBCPU= 5924 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 6000641 LenVP= 33468906 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 8 11266 of 12418 points in 12 batches and 89 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11068 of 12270 points in 11 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9290 of 10086 points in 11 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10727 of 11666 points in 10 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 9255 of 10072 points in 11 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10602 of 12060 points in 12 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10654 of 11300 points in 10 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11010 of 12088 points in 10 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10494 of 11210 points in 9 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10870 of 11658 points in 10 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 9721 of 10676 points in 11 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 12257 of 14146 points in 14 batches and 90 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11484 of 12810 points in 13 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10597 of 11062 points in 9 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11847 of 13604 points in 14 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11214 of 11996 points in 11 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 11401 of 12684 points in 11 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 12533 of 14020 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 13697 of 15122 points in 13 batches and 104 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 13274 of 14596 points in 12 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -4.473007652005D-01 Y= 3.369595182665D-02 Z= 7.316005239732D-01 - I= 1 X= 6.324759916687D-06 Y= 4.468212857489D-07 Z= 2.054583510774D-05 - I= 2 X= 1.651383784651D-05 Y= 2.684673389908D-05 Z= -1.022917969706D-05 - I= 3 X= -1.150861050059D-05 Y= -8.249563541174D-06 Z= 1.038172422230D-05 - I= 4 X= -9.567377762920D-06 Y= -9.436645039163D-06 Z= 6.549889325469D-06 - I= 5 X= 1.211015766522D-05 Y= -6.331002590176D-06 Z= -2.084216292260D-05 - I= 6 X= 5.307540266439D-06 Y= -1.753895833012D-07 Z= -1.173757384620D-06 - I= 7 X= -3.033133592512D-06 Y= 9.483565932555D-08 Z= 5.122729599183D-06 - I= 8 X= -7.566391153624D-07 Y= 3.453502828155D-08 Z= -2.728188642220D-06 - I= 9 X= -8.928148764076D-06 Y= -6.053509338244D-07 Z= -5.318158866841D-06 - I= 10 X= -3.520707001770D-06 Y= -2.045868025768D-06 Z= 1.193251424780D-06 - I= 11 X= -2.941678932666D-06 Y= -5.791060378457D-07 Z= -3.501982154042D-06 - Leave Link 703 at Thu May 23 12:22:54 2019, MaxMem= 671088640 cpu: 86.6 elap: 4.4 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 412 IFX = 451 IFXYZ = 484 - IFFX = 517 IFFFX = 517 IFLen = 39 - IFFLen= 0 IFFFLn= 0 IEDerv= 517 - LEDerv= 1637 IFroze= 2562 ICStrt= 98176 - Dipole =-4.47300765D-01 3.36959518D-02 7.31600524D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000006325 0.000000447 0.000020546 - 2 8 0.000016514 0.000026847 -0.000010229 - 3 6 -0.000011509 -0.000008250 0.000010382 - 4 6 -0.000009567 -0.000009437 0.000006550 - 5 1 0.000012110 -0.000006331 -0.000020842 - 6 1 0.000005308 -0.000000175 -0.000001174 - 7 1 -0.000003033 0.000000095 0.000005123 - 8 1 -0.000000757 0.000000035 -0.000002728 - 9 1 -0.000008928 -0.000000605 -0.000005318 - 10 1 -0.000003521 -0.000002046 0.000001193 - 11 1 -0.000002942 -0.000000579 -0.000003502 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000026847 RMS 0.000009429 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000007627 0.000000748 -0.000020090 - 2 8 -0.000014918 -0.000028096 0.000009283 - 3 6 0.000010531 0.000009380 -0.000010460 - 4 6 0.000008805 0.000010223 -0.000006439 - 5 1 -0.000010934 0.000004404 0.000021959 - 6 1 -0.000005223 -0.000000106 0.000001512 - 7 1 0.000002696 0.000000376 -0.000005296 - 8 1 0.000000933 -0.000000196 0.000002666 - 9 1 0.000009230 0.000000569 0.000004780 - 10 1 0.000003366 0.000002255 -0.000001260 - 11 1 0.000003142 0.000000444 0.000003344 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000028096 RMS 0.000009429 - Final forces over variables, Energy=-2.30676583D+02: - -4.07030940D-06 6.77446520D-07-1.06240906D-04-4.68525221D-05 - -1.51010475D-04-2.38213935D-06-2.86073802D-06 2.31520157D-06 - 2.34932837D-05 1.45978541D-06-3.01386694D-05-4.65724252D-05 - -2.03892012D-04-1.36385352D-05 6.24587863D-05 8.68143469D-05 - 7.30639356D-05-1.14316008D-05 6.23088220D-06-1.07782065D-05 - 5.80943980D-06 1.70995543D-06-4.90189066D-09-3.00125934D-06 - -2.28336137D-04-1.48241129D-05 1.17710261D-04-1.13671648D-05 - -1.05475266D-05-3.37237020D-06 1.78907519D-05 1.87103901D-05 - 2.58855465D-05-2.34213689D-05-2.26017307D-05-1.54265743D-05 - 7.04669562D-05 9.56135538D-06 5.38238951D-05 - Leave Link 716 at Thu May 23 12:22:54 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000055626 RMS 0.000015951 - Search for a saddle point. - Step number 6 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 2 3 4 5 6 - ITU= 0 0 0 0 0 0 - Eigenvalues --- -0.07209 0.00033 0.00229 0.00708 0.01851 - Eigenvalues --- 0.02816 0.03311 0.04338 0.04437 0.05434 - Eigenvalues --- 0.07624 0.09232 0.12086 0.12301 0.14673 - Eigenvalues --- 0.16140 0.18969 0.20318 0.25140 0.31971 - Eigenvalues --- 0.33620 0.34620 0.34865 0.35448 0.35779 - Eigenvalues --- 0.42200 0.52348 - Eigenvectors required to have negative eigenvalues: - R3 R5 R1 D7 D6 - 1 0.71710 -0.63648 -0.12902 -0.08904 -0.08191 - A3 D11 D1 D8 D9 - 1 0.07768 0.07726 0.07608 -0.07309 0.06845 - RFO step: Lambda0=1.570652122D-09 Lambda=-6.80451031D-07. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00853154 RMS(Int)= 0.00004862 - Iteration 2 RMS(Cart)= 0.00007182 RMS(Int)= 0.00000012 - Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 - ITry= 1 IFail=0 DXMaxC= 2.32D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62367 -0.00001 0.00000 -0.00003 -0.00003 2.62365 - R2 1.82379 0.00000 0.00000 0.00001 0.00001 1.82381 - R3 2.22448 -0.00001 0.00000 -0.00039 -0.00039 2.22409 - R4 2.83338 -0.00002 0.00000 -0.00007 -0.00007 2.83331 - R5 2.52270 -0.00003 0.00000 0.00037 0.00037 2.52307 - R6 2.05410 0.00000 0.00000 -0.00004 -0.00004 2.05406 - R7 2.05314 0.00000 0.00000 0.00000 0.00000 2.05314 - R8 2.06804 -0.00000 0.00000 0.00002 0.00002 2.06806 - R9 2.05888 0.00001 0.00000 -0.00003 -0.00003 2.05885 - R10 2.05739 0.00000 0.00000 0.00002 0.00002 2.05741 - A1 1.79920 -0.00000 0.00000 -0.00006 -0.00006 1.79914 - A2 1.81316 0.00001 0.00000 0.00047 0.00047 1.81362 - A3 1.81950 -0.00006 0.00000 -0.00030 -0.00030 1.81920 - A4 2.02596 -0.00000 0.00000 0.00023 0.00023 2.02619 - A5 2.03291 0.00001 0.00000 -0.00017 -0.00017 2.03273 - A6 1.78571 0.00003 0.00000 0.00125 0.00125 1.78696 - A7 1.78431 0.00002 0.00000 -0.00105 -0.00105 1.78326 - A8 1.96910 -0.00000 0.00000 0.00003 0.00003 1.96912 - A9 1.93375 0.00000 0.00000 0.00001 0.00001 1.93376 - A10 1.93700 -0.00001 0.00000 0.00022 0.00022 1.93722 - A11 1.94110 -0.00000 0.00000 -0.00010 -0.00010 1.94100 - A12 1.88025 0.00000 0.00000 0.00003 0.00003 1.88027 - A13 1.88211 0.00000 0.00000 0.00009 0.00009 1.88221 - A14 1.88736 0.00000 0.00000 -0.00026 -0.00026 1.88710 - A15 2.98677 -0.00004 0.00000 0.00111 0.00111 2.98789 - D1 -1.67903 -0.00000 0.00000 -0.00051 -0.00051 -1.67953 - D2 -0.35423 0.00003 0.00000 -0.00637 -0.00637 -0.36060 - D3 3.06913 -0.00000 0.00000 0.00269 0.00269 3.07182 - D4 0.98104 -0.00000 0.00000 0.00250 0.00250 0.98353 - D5 -1.12091 0.00000 0.00000 0.00274 0.00274 -1.11817 - D6 1.12011 0.00000 0.00000 0.00125 0.00125 1.12137 - D7 -0.96798 0.00000 0.00000 0.00106 0.00106 -0.96692 - D8 -3.06993 0.00001 0.00000 0.00131 0.00131 -3.06862 - D9 -1.26346 -0.00001 0.00000 0.00114 0.00114 -1.26232 - D10 2.93164 -0.00001 0.00000 0.00095 0.00095 2.93258 - D11 0.82969 -0.00000 0.00000 0.00119 0.00119 0.83088 - D12 -0.47173 0.00002 0.00000 0.02272 0.02272 -0.44902 - D13 1.64554 0.00000 0.00000 0.02339 0.02339 1.66893 - D14 -2.59612 0.00002 0.00000 0.02349 0.02349 -2.57263 - Item Value Threshold Converged? - Maximum Force 0.000056 0.000450 YES - RMS Force 0.000016 0.000300 YES - Maximum Displacement 0.023189 0.001800 NO - RMS Displacement 0.008578 0.001200 NO - Predicted change in Energy=-3.394389D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:22:54 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.634177 -0.527470 -0.042354 - 2 8 0 1.243026 0.748657 -0.424565 - 3 6 0 -1.132480 0.709109 0.368491 - 4 6 0 -1.567993 -0.632731 -0.139217 - 5 1 0 0.128824 0.826172 -0.053453 - 6 1 0 -1.027218 0.801266 1.446412 - 7 1 0 -1.606840 1.575409 -0.084206 - 8 1 0 -2.577327 -0.871406 0.209953 - 9 1 0 -0.900606 -1.418672 0.212762 - 10 1 0 -1.576801 -0.658196 -1.227617 - 11 1 0 2.084597 -0.375527 0.797577 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.388374 0.000000 - 3 C 3.058155 2.504702 0.000000 - 4 C 3.205363 3.145073 1.499324 0.000000 - 5 H 2.024490 1.176937 1.335151 2.239407 0.000000 - 6 H 3.326407 2.942335 1.086963 2.205222 1.893845 - 7 H 3.863682 2.986821 1.086475 2.209167 1.890722 - 8 H 4.233050 4.197894 2.147264 1.094368 3.205372 - 9 H 2.698972 3.114267 2.146035 1.089494 2.483933 - 10 H 3.425247 3.252007 2.148139 1.088733 2.547777 - 11 H 0.965116 1.861629 3.422007 3.779570 2.448139 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.810539 0.000000 - 8 H 2.594128 2.648637 0.000000 - 9 H 2.542842 3.090546 1.763774 0.000000 - 10 H 3.095562 2.509439 1.764403 1.763591 0.000000 - 11 H 3.389575 4.267364 4.724906 3.215836 4.193703 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.25D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.570159 -0.638636 0.138429 - 2 8 0 1.252727 0.616960 -0.361870 - 3 6 0 -1.168881 0.715087 0.270362 - 4 6 0 -1.620742 -0.646426 -0.165618 - 5 1 0 0.120564 0.758658 -0.073238 - 6 1 0 -1.130130 0.885125 1.343243 - 7 1 0 -1.580121 1.559628 -0.275585 - 8 1 0 -2.658785 -0.824924 0.131446 - 9 1 0 -1.007487 -1.424805 0.287198 - 10 1 0 -1.560126 -0.753938 -1.247332 - 11 1 0 1.970730 -0.438297 0.993330 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8946151 3.6519413 3.1314129 - Leave Link 202 at Thu May 23 12:22:54 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 128.4479417673 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:22:54 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.08D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:22:54 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:22:54 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-34053.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000335 0.000579 -0.000324 Ang= 0.09 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.617511738132 - Leave Link 401 at Thu May 23 12:22:55 2019, MaxMem= 671088640 cpu: 11.8 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.676468789562 - DIIS: error= 4.49D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.676468789562 IErMin= 1 ErrMin= 4.49D-04 - ErrMax= 4.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-04 BMatP= 2.53D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.49D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.816 Goal= None Shift= 0.000 - Gap= 0.843 Goal= None Shift= 0.000 - RMSDP=3.46D-05 MaxDP=6.63D-04 OVMax= 2.68D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.676555512200 Delta-E= -0.000086722638 Rises=F Damp=F - DIIS: error= 1.09D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.676555512200 IErMin= 2 ErrMin= 1.09D-04 - ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 2.53D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 - Coeff-Com: -0.126D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.126D+00 0.113D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.14D-05 MaxDP=3.12D-04 DE=-8.67D-05 OVMax= 1.17D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.676560029236 Delta-E= -0.000004517035 Rises=F Damp=F - DIIS: error= 7.54D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.676560029236 IErMin= 3 ErrMin= 7.54D-05 - ErrMax= 7.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.16D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.935D-01 0.609D+00 0.484D+00 - Coeff: -0.935D-01 0.609D+00 0.484D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.98D-06 MaxDP=1.34D-04 DE=-4.52D-06 OVMax= 4.48D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -230.676582800578 Delta-E= -0.000022771342 Rises=F Damp=F - DIIS: error= 2.23D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.676582800578 IErMin= 1 ErrMin= 2.23D-05 - ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 1.05D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.98D-06 MaxDP=1.34D-04 DE=-2.28D-05 OVMax= 3.24D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.676582903982 Delta-E= -0.000000103404 Rises=F Damp=F - DIIS: error= 2.50D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.676582903982 IErMin= 1 ErrMin= 2.23D-05 - ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 1.05D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.508D+00 0.492D+00 - Coeff: 0.508D+00 0.492D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.31D-06 MaxDP=4.71D-05 DE=-1.03D-07 OVMax= 1.49D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.676583081179 Delta-E= -0.000000177197 Rises=F Damp=F - DIIS: error= 7.50D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.676583081179 IErMin= 3 ErrMin= 7.50D-06 - ErrMax= 7.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-08 BMatP= 1.05D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.814D-01 0.186D+00 0.896D+00 - Coeff: -0.814D-01 0.186D+00 0.896D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=7.04D-07 MaxDP=2.14D-05 DE=-1.77D-07 OVMax= 1.45D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.676583115420 Delta-E= -0.000000034241 Rises=F Damp=F - DIIS: error= 3.37D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.676583115420 IErMin= 4 ErrMin= 3.37D-06 - ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-09 BMatP= 9.51D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.222D-02-0.864D-01-0.263D+00 0.135D+01 - Coeff: -0.222D-02-0.864D-01-0.263D+00 0.135D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=4.92D-07 MaxDP=2.01D-05 DE=-3.42D-08 OVMax= 1.14D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.676583124594 Delta-E= -0.000000009174 Rises=F Damp=F - DIIS: error= 1.63D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.676583124594 IErMin= 5 ErrMin= 1.63D-06 - ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 4.87D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.148D-01-0.620D-01-0.254D+00 0.386D+00 0.914D+00 - Coeff: 0.148D-01-0.620D-01-0.254D+00 0.386D+00 0.914D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.57D-07 MaxDP=9.30D-06 DE=-9.17D-09 OVMax= 6.72D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.676583127320 Delta-E= -0.000000002726 Rises=F Damp=F - DIIS: error= 1.10D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.676583127320 IErMin= 6 ErrMin= 1.10D-06 - ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-10 BMatP= 1.81D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.306D-02 0.151D-01 0.336D-01-0.355D+00 0.152D+00 0.115D+01 - Coeff: 0.306D-02 0.151D-01 0.336D-01-0.355D+00 0.152D+00 0.115D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.00D-07 MaxDP=7.37D-06 DE=-2.73D-09 OVMax= 4.81D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.676583128434 Delta-E= -0.000000001113 Rises=F Damp=F - DIIS: error= 5.89D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.676583128434 IErMin= 7 ErrMin= 5.89D-07 - ErrMax= 5.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 5.28D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.478D-02 0.318D-01 0.118D+00-0.292D+00-0.292D+00 0.453D+00 - Coeff-Com: 0.986D+00 - Coeff: -0.478D-02 0.318D-01 0.118D+00-0.292D+00-0.292D+00 0.453D+00 - Coeff: 0.986D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.14D-07 MaxDP=4.20D-06 DE=-1.11D-09 OVMax= 2.96D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.676583128689 Delta-E= -0.000000000255 Rises=F Damp=F - DIIS: error= 1.38D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.676583128689 IErMin= 8 ErrMin= 1.38D-07 - ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 1.66D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.252D-02 0.113D-01 0.457D-01-0.755D-01-0.135D+00 0.336D-01 - Coeff-Com: 0.380D+00 0.743D+00 - Coeff: -0.252D-02 0.113D-01 0.457D-01-0.755D-01-0.135D+00 0.336D-01 - Coeff: 0.380D+00 0.743D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.38D-08 MaxDP=9.30D-07 DE=-2.55D-10 OVMax= 5.89D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -230.676583128703 Delta-E= -0.000000000014 Rises=F Damp=F - DIIS: error= 4.82D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.676583128703 IErMin= 9 ErrMin= 4.82D-08 - ErrMax= 4.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-12 BMatP= 2.34D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.486D-03-0.437D-02-0.158D-01 0.426D-01 0.405D-01-0.854D-01 - Coeff-Com: -0.157D+00 0.151D+00 0.103D+01 - Coeff: 0.486D-03-0.437D-02-0.158D-01 0.426D-01 0.405D-01-0.854D-01 - Coeff: -0.157D+00 0.151D+00 0.103D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.07D-08 MaxDP=4.01D-07 DE=-1.39D-11 OVMax= 2.47D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.676583128709 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 1.04D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.676583128709 IErMin=10 ErrMin= 1.04D-08 - ErrMax= 1.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-14 BMatP= 2.69D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.163D-03-0.785D-03-0.353D-02 0.569D-02 0.110D-01-0.432D-02 - Coeff-Com: -0.355D-01-0.290D-01 0.785D-01 0.978D+00 - Coeff: 0.163D-03-0.785D-03-0.353D-02 0.569D-02 0.110D-01-0.432D-02 - Coeff: -0.355D-01-0.290D-01 0.785D-01 0.978D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.21D-09 MaxDP=3.37D-08 DE=-6.48D-12 OVMax= 2.21D-07 - - SCF Done: E(UM062X) = -230.676583129 A.U. after 13 cycles - NFock= 13 Conv=0.12D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294595590178D+02 PE=-7.981318800433D+02 EE= 2.095477961296D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 12:23:22 2019, MaxMem= 671088640 cpu: 352.1 elap: 27.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 1.21D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 33. - PRISM was handed 670705114 working-precision words and 3339 shell-pairs - IPart= 0 NShTot= 3339 NBatch= 63 AvBLen= 53.0 - PrSmSu: NxtVal= 34. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - IPart= 0 NShTot= 212 NBatch= 66 AvBLen= 3.2 - IPart= 12 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 14 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 6 NShTot= 175 NBatch= 34 AvBLen= 5.1 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 3 NShTot= 191 NBatch= 46 AvBLen= 4.2 - IPart= 4 NShTot= 180 NBatch= 37 AvBLen= 4.9 - IPart= 18 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 5 NShTot= 177 NBatch= 36 AvBLen= 4.9 - IPart= 7 NShTot= 173 NBatch= 32 AvBLen= 5.4 - IPart= 11 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 2 NShTot= 193 NBatch= 48 AvBLen= 4.0 - IPart= 9 NShTot= 166 NBatch= 26 AvBLen= 6.4 - IPart= 19 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 15 NShTot= 158 NBatch= 25 AvBLen= 6.3 - IPart= 17 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 1 NShTot= 201 NBatch= 56 AvBLen= 3.6 - IPart= 13 NShTot= 160 NBatch= 25 AvBLen= 6.4 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33472416 working-precision words and 3249 shell-pairs - PRISM was handed 33472416 working-precision words and 3249 shell-pairs - PRISM was handed 33472416 working-precision words and 3249 shell-pairs - PRISM was handed 33472416 working-precision words and 3249 shell-pairs - PRISM was handed 33472416 working-precision words and 3249 shell-pairs - PRISM was handed 33472416 working-precision words and 3249 shell-pairs - PRISM was handed 33472416 working-precision words and 3249 shell-pairs - PRISM was handed 33472416 working-precision words and 3249 shell-pairs - PRISM was handed 33472416 working-precision words and 3249 shell-pairs - PRISM was handed 33472416 working-precision words and 3249 shell-pairs - PRISM was handed 33472416 working-precision words and 3249 shell-pairs - PRISM was handed 33472416 working-precision words and 3249 shell-pairs - PRISM was handed 33472416 working-precision words and 3249 shell-pairs - PRISM was handed 33472416 working-precision words and 3249 shell-pairs - PRISM was handed 33472416 working-precision words and 3249 shell-pairs - PRISM was handed 33472416 working-precision words and 3249 shell-pairs - PRISM was handed 33472416 working-precision words and 3249 shell-pairs - PRISM was handed 33472416 working-precision words and 3249 shell-pairs - PRISM was handed 33472416 working-precision words and 3249 shell-pairs - PRISM was handed 33472416 working-precision words and 3249 shell-pairs - IPart= 14 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 12 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 0 NShTot= 2189 NBatch= 199 AvBLen= 11.0 - IPart= 15 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 17 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 9 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 7 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 1 NShTot= 2112 NBatch= 192 AvBLen= 11.0 - IPart= 5 NShTot= 1859 NBatch= 169 AvBLen= 11.0 - IPart= 6 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 18 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 4 NShTot= 1881 NBatch= 171 AvBLen= 11.0 - IPart= 16 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 19 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 11 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 13 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 10 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 3 NShTot= 1969 NBatch= 179 AvBLen= 11.0 - IPart= 8 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -4.499917512133D-01 Y= 2.676853932030D-02 Z= 7.307272150305D-01 - I= 1 X= 4.441500787035D+00 Y= -9.149129909439D+00 Z= -2.906324068920D-01 - I= 2 X= 4.055930386499D+00 Y= 8.330860960049D+00 Z= -4.693431486169D+00 - I= 3 X= -2.970952000618D+00 Y= 2.890286192861D+00 Z= 1.176313252550D+00 - I= 4 X= -3.434534137350D+00 Y= -2.388971179206D+00 Z= -5.888104970239D-01 - I= 5 X= -2.804585588568D-01 Y= 4.704008794237D-01 Z= 8.147249147952D-02 - I= 6 X= -1.085397646960D-01 Y= 8.473665236638D-01 Z= 3.160517677810D+00 - I= 7 X= -1.388610664313D+00 Y= 2.713762974535D+00 Z= -1.411981507187D+00 - I= 8 X= -2.856235992010D+00 Y= -7.988838069047D-01 Z= 6.435700902986D-01 - I= 9 X= 9.813466371506D-01 Y= -2.595797911249D+00 Z= 1.150739213619D+00 - I= 10 X= -2.900926888840D-01 Y= -6.734237477247D-01 Z= -3.030761960434D+00 - I= 11 X= 1.850645996044D+00 Y= 3.535290239909D-01 Z= 3.803005131948D+00 - Leave Link 701 at Thu May 23 12:23:23 2019, MaxMem= 671088640 cpu: 5.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:23:23 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670727159 working-precision words and 3345 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5596185 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468879 working-precision words and 3345 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468879 working-precision words and 3345 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468879 working-precision words and 3345 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468879 working-precision words and 3345 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468879 working-precision words and 3345 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468879 working-precision words and 3345 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468879 working-precision words and 3345 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468879 working-precision words and 3345 shell-pairs - PrismC was handed 33468879 working-precision words and 3345 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468879 working-precision words and 3345 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468879 working-precision words and 3345 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468879 working-precision words and 3345 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468879 working-precision words and 3345 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468879 working-precision words and 3345 shell-pairs - PrismC was handed 33468879 working-precision words and 3345 shell-pairs - PrismC was handed 33468879 working-precision words and 3345 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468879 working-precision words and 3345 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468879 working-precision words and 3345 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468879 working-precision words and 3345 shell-pairs - PrismC was handed 33468879 working-precision words and 3345 shell-pairs - IPart= 15 NShTot= 227343 NShNF= 227343 NShFF= 0 MinMC= 7 - NShCPU= 227343 NBCPU= 5843 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 237119 NShNF= 237119 NShFF= 0 MinMC= 7 - NShCPU= 237119 NBCPU= 5677 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 249163 NShNF= 249163 NShFF= 0 MinMC= 7 - NShCPU= 249163 NBCPU= 5830 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 248629 NShNF= 248629 NShFF= 0 MinMC= 7 - NShCPU= 248629 NBCPU= 5851 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 236691 NShNF= 236691 NShFF= 0 MinMC= 7 - NShCPU= 236691 NBCPU= 5989 AvBCPU= 39.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 231057 NShNF= 231057 NShFF= 0 MinMC= 7 - NShCPU= 231057 NBCPU= 5288 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 253697 NShNF= 253697 NShFF= 0 MinMC= 7 - NShCPU= 253697 NBCPU= 5590 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 248127 NShNF= 248127 NShFF= 0 MinMC= 7 - NShCPU= 248127 NBCPU= 5911 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 236993 NShNF= 236993 NShFF= 0 MinMC= 7 - NShCPU= 236993 NBCPU= 5423 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 254385 NShNF= 254385 NShFF= 0 MinMC= 7 - NShCPU= 254385 NBCPU= 5910 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 237188 NShNF= 237188 NShFF= 0 MinMC= 7 - NShCPU= 237188 NBCPU= 5917 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 231877 NShNF= 231877 NShFF= 0 MinMC= 7 - NShCPU= 231877 NBCPU= 5666 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 230615 NShNF= 230615 NShFF= 0 MinMC= 7 - NShCPU= 230615 NBCPU= 5562 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 228268 NShNF= 228268 NShFF= 0 MinMC= 7 - NShCPU= 228268 NBCPU= 5815 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 231790 NShNF= 231790 NShFF= 0 MinMC= 7 - NShCPU= 231790 NBCPU= 5458 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 231929 NShNF= 231929 NShFF= 0 MinMC= 7 - NShCPU= 231929 NBCPU= 5863 AvBCPU= 39.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 210643 NShNF= 210643 NShFF= 0 MinMC= 7 - NShCPU= 210643 NBCPU= 5459 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 223299 NShNF= 223299 NShFF= 0 MinMC= 7 - NShCPU= 223299 NBCPU= 5679 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 252803 NShNF= 252803 NShFF= 0 MinMC= 7 - NShCPU= 252803 NBCPU= 5552 AvBCPU= 45.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 246220 NShNF= 246220 NShFF= 0 MinMC= 7 - NShCPU= 246220 NBCPU= 5998 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 6006785 LenVP= 33468880 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 19 11075 of 12144 points in 9 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 9684 of 10402 points in 9 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10090 of 11062 points in 12 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9824 of 10676 points in 11 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9323 of 10072 points in 10 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10010 of 10676 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11278 of 12362 points in 12 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11891 of 13310 points in 12 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 12208 of 13520 points in 12 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 9744 of 10760 points in 11 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11733 of 13100 points in 11 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10732 of 11414 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 12669 of 15156 points in 15 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11571 of 12866 points in 12 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10963 of 11624 points in 11 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10309 of 11104 points in 10 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 13197 of 14328 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11042 of 11954 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 13629 of 15500 points in 13 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 12275 of 13514 points in 13 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -4.499917512133D-01 Y= 2.676853932030D-02 Z= 7.307272150305D-01 - I= 1 X= -1.458108555674D-06 Y= 3.679305532245D-06 Z= 8.547964290839D-07 - I= 2 X= -2.786806735600D-06 Y= -1.010008775282D-06 Z= 1.097011551199D-05 - I= 3 X= 8.487333526652D-06 Y= -2.241180493634D-06 Z= 6.611287830527D-06 - I= 4 X= 2.668714202070D-06 Y= -4.006737519546D-08 Z= 3.200314334983D-06 - I= 5 X= -6.662893094311D-06 Y= -2.972215996655D-07 Z= -2.279237596881D-05 - I= 6 X= -3.665526823154D-06 Y= -1.921803768345D-07 Z= 1.595783075903D-06 - I= 7 X= 1.053934088668D-06 Y= -5.496175781161D-08 Z= 1.724773272427D-06 - I= 8 X= 6.345738365887D-07 Y= -1.247994240838D-06 Z= 1.155421438304D-06 - I= 9 X= 3.406988644317D-06 Y= -3.383083009290D-07 Z= -2.383619294388D-06 - I= 10 X= -8.824778469085D-07 Y= -7.883579171697D-07 Z= 1.007566180267D-06 - I= 11 X= -7.957311964901D-07 Y= 2.530975259318D-06 Z= -1.944062802739D-06 - Leave Link 703 at Thu May 23 12:23:27 2019, MaxMem= 671088640 cpu: 85.6 elap: 4.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 412 IFX = 451 IFXYZ = 484 - IFFX = 517 IFFFX = 517 IFLen = 39 - IFFLen= 0 IFFFLn= 0 IEDerv= 517 - LEDerv= 1637 IFroze= 2562 ICStrt= 98176 - Dipole =-4.49991751D-01 2.67685393D-02 7.30727215D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000001458 0.000003679 0.000000855 - 2 8 -0.000002787 -0.000001010 0.000010970 - 3 6 0.000008487 -0.000002241 0.000006611 - 4 6 0.000002669 -0.000000040 0.000003200 - 5 1 -0.000006663 -0.000000297 -0.000022792 - 6 1 -0.000003666 -0.000000192 0.000001596 - 7 1 0.000001054 -0.000000055 0.000001725 - 8 1 0.000000635 -0.000001248 0.000001155 - 9 1 0.000003407 -0.000000338 -0.000002384 - 10 1 -0.000000882 -0.000000788 0.000001008 - 11 1 -0.000000796 0.000002531 -0.000001944 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000022792 RMS 0.000005227 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000001517 -0.000003549 -0.000001223 - 2 8 0.000002008 0.000001916 -0.000011019 - 3 6 -0.000008981 0.000002400 -0.000005860 - 4 6 -0.000002878 0.000000175 -0.000003009 - 5 1 0.000008168 -0.000001127 0.000022271 - 6 1 0.000003542 0.000000446 -0.000001810 - 7 1 -0.000001169 0.000000142 -0.000001644 - 8 1 -0.000000751 0.000001305 -0.000001014 - 9 1 -0.000003248 0.000000034 0.000002618 - 10 1 0.000000787 0.000000893 -0.000001000 - 11 1 0.000001007 -0.000002635 0.000001691 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000022271 RMS 0.000005227 - Final forces over variables, Energy=-2.30676583D+02: - -1.14410841D-05 4.70887505D-06-1.39638700D-05-1.51665730D-05 - -3.46482175D-05 8.48425552D-07 1.10987402D-06-1.17670170D-07 - 8.05499931D-06 7.94545749D-07-3.84091194D-06 1.38461697D-05 - -5.56264878D-05-1.12409571D-06 1.44505810D-05 2.52100437D-05 - 1.84386184D-05-3.13064271D-06 4.01412020D-06-1.33621002D-05 - -5.07474011D-07 3.52068829D-06 2.59448532D-06 4.30672407D-06 - -3.82548128D-05-3.81885645D-06 3.17882248D-05-2.64270356D-06 - -9.47315448D-07 2.96724961D-06 2.34871673D-06 4.04410484D-06 - 7.95866989D-06-8.92560397D-06-7.23021586D-06-3.31565081D-06 - 1.77890683D-05 4.57703061D-06 1.66699936D-05 - Leave Link 716 at Thu May 23 12:23:27 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000010479 RMS 0.000003444 - Search for a saddle point. - Step number 7 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 2 3 4 5 6 - 7 - ITU= 0 0 0 0 0 0 0 - Eigenvalues --- -0.07209 0.00024 0.00230 0.00721 0.01850 - Eigenvalues --- 0.02815 0.03311 0.04337 0.04437 0.05424 - Eigenvalues --- 0.07621 0.09231 0.12085 0.12282 0.14672 - Eigenvalues --- 0.16139 0.18969 0.20307 0.25127 0.31969 - Eigenvalues --- 0.33620 0.34620 0.34865 0.35448 0.35779 - Eigenvalues --- 0.42199 0.52348 - Eigenvectors required to have negative eigenvalues: - R3 R5 R1 D7 D6 - 1 0.71710 -0.63649 -0.12902 -0.08892 -0.08179 - A3 D11 D1 D8 D9 - 1 0.07762 0.07736 0.07606 -0.07297 0.06855 - RFO step: Lambda0=6.059770741D-12 Lambda=-7.49525134D-08. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00344016 RMS(Int)= 0.00000929 - Iteration 2 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000001 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 - ITry= 1 IFail=0 DXMaxC= 8.90D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62365 0.00000 0.00000 0.00001 0.00001 2.62365 - R2 1.82381 0.00000 0.00000 0.00001 0.00001 1.82381 - R3 2.22409 0.00001 0.00000 -0.00008 -0.00008 2.22401 - R4 2.83331 0.00000 0.00000 -0.00002 -0.00002 2.83330 - R5 2.52307 0.00001 0.00000 0.00018 0.00018 2.52325 - R6 2.05406 -0.00000 0.00000 -0.00002 -0.00002 2.05404 - R7 2.05314 0.00000 0.00000 0.00001 0.00001 2.05314 - R8 2.06806 0.00000 0.00000 0.00001 0.00001 2.06806 - R9 2.05885 -0.00000 0.00000 -0.00002 -0.00002 2.05883 - R10 2.05741 0.00000 0.00000 0.00001 0.00001 2.05742 - A1 1.79914 0.00000 0.00000 -0.00001 -0.00001 1.79913 - A2 1.81362 0.00001 0.00000 0.00015 0.00015 1.81377 - A3 1.81920 0.00001 0.00000 0.00008 0.00008 1.81929 - A4 2.02619 -0.00000 0.00000 0.00009 0.00009 2.02628 - A5 2.03273 -0.00000 0.00000 -0.00012 -0.00012 2.03262 - A6 1.78696 -0.00000 0.00000 0.00037 0.00037 1.78732 - A7 1.78326 -0.00000 0.00000 -0.00042 -0.00042 1.78284 - A8 1.96912 0.00000 0.00000 0.00001 0.00001 1.96913 - A9 1.93376 0.00000 0.00000 -0.00002 -0.00002 1.93374 - A10 1.93722 -0.00000 0.00000 0.00013 0.00013 1.93735 - A11 1.94100 0.00000 0.00000 -0.00003 -0.00003 1.94097 - A12 1.88027 -0.00000 0.00000 -0.00000 -0.00000 1.88027 - A13 1.88221 0.00000 0.00000 0.00001 0.00001 1.88222 - A14 1.88710 0.00000 0.00000 -0.00009 -0.00009 1.88700 - A15 2.98789 0.00001 0.00000 0.00074 0.00074 2.98863 - D1 -1.67953 -0.00000 0.00000 -0.00016 -0.00016 -1.67970 - D2 -0.36060 0.00000 0.00000 -0.00238 -0.00238 -0.36298 - D3 3.07182 -0.00000 0.00000 0.00149 0.00149 3.07331 - D4 0.98353 0.00000 0.00000 0.00142 0.00142 0.98496 - D5 -1.11817 0.00000 0.00000 0.00147 0.00147 -1.11669 - D6 1.12137 0.00000 0.00000 0.00095 0.00095 1.12232 - D7 -0.96692 0.00000 0.00000 0.00088 0.00088 -0.96603 - D8 -3.06862 0.00000 0.00000 0.00093 0.00093 -3.06768 - D9 -1.26232 0.00000 0.00000 0.00097 0.00098 -1.26134 - D10 2.93258 0.00000 0.00000 0.00091 0.00091 2.93349 - D11 0.83088 0.00000 0.00000 0.00096 0.00096 0.83184 - D12 -0.44902 0.00000 0.00000 0.00900 0.00900 -0.44002 - D13 1.66893 0.00000 0.00000 0.00930 0.00930 1.67822 - D14 -2.57263 0.00000 0.00000 0.00928 0.00928 -2.56335 - Item Value Threshold Converged? - Maximum Force 0.000010 0.000450 YES - RMS Force 0.000003 0.000300 YES - Maximum Displacement 0.008900 0.001800 NO - RMS Displacement 0.003453 0.001200 NO - Predicted change in Energy=-3.747325D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:23:27 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.633475 -0.527264 -0.046739 - 2 8 0 1.243184 0.751187 -0.422010 - 3 6 0 -1.133165 0.709679 0.368813 - 4 6 0 -1.566947 -0.632928 -0.138323 - 5 1 0 0.128821 0.827326 -0.051227 - 6 1 0 -1.030150 0.803162 1.446828 - 7 1 0 -1.607114 1.575167 -0.085870 - 8 1 0 -2.577257 -0.871293 0.208240 - 9 1 0 -0.900489 -1.418342 0.216549 - 10 1 0 -1.572582 -0.659848 -1.226715 - 11 1 0 2.083585 -0.380237 0.794237 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.388377 0.000000 - 3 C 3.058923 2.504827 0.000000 - 4 C 3.203475 3.145328 1.499315 0.000000 - 5 H 2.024579 1.176895 1.335246 2.239544 0.000000 - 6 H 3.331017 2.943349 1.086953 2.205268 1.894192 - 7 H 3.863051 2.985989 1.086477 2.209083 1.890485 - 8 H 4.232450 4.198265 2.147244 1.094373 3.205540 - 9 H 2.698947 3.116079 2.146112 1.089485 2.484796 - 10 H 3.418877 3.250709 2.148115 1.088739 2.547200 - 11 H 0.965120 1.861626 3.422920 3.776229 2.448289 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.810536 0.000000 - 8 H 2.594502 2.648178 0.000000 - 9 H 2.542730 3.090611 1.763770 0.000000 - 10 H 3.095555 2.509583 1.764420 1.763529 0.000000 - 11 H 3.394356 4.268425 4.723132 3.211866 4.186882 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.57D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.569604 -0.639230 0.136642 - 2 8 0 1.253201 0.618419 -0.359139 - 3 6 0 -1.169725 0.715633 0.268666 - 4 6 0 -1.619646 -0.647313 -0.164806 - 5 1 0 0.120603 0.759268 -0.071967 - 6 1 0 -1.134105 0.888772 1.341150 - 7 1 0 -1.579909 1.558362 -0.280870 - 8 1 0 -2.658755 -0.825122 0.128941 - 9 1 0 -1.007946 -1.424240 0.292560 - 10 1 0 -1.554975 -0.758098 -1.245962 - 11 1 0 1.968873 -0.442373 0.992964 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8885605 3.6545771 3.1307716 - Leave Link 202 at Thu May 23 12:23:27 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 128.4502243059 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:23:27 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.08D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:23:28 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:23:28 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-34053.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 1.000000 0.000133 0.000226 -0.000089 Ang= 0.03 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - Leave Link 401 at Thu May 23 12:23:28 2019, MaxMem= 671088640 cpu: 3.0 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.676567421622 - DIIS: error= 1.78D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.676567421622 IErMin= 1 ErrMin= 1.78D-04 - ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-05 BMatP= 4.31D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.816 Goal= None Shift= 0.000 - Gap= 0.843 Goal= None Shift= 0.000 - RMSDP=1.42D-05 MaxDP=2.68D-04 OVMax= 1.10D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -230.676582084626 Delta-E= -0.000014663003 Rises=F Damp=F - DIIS: error= 4.49D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.676582084626 IErMin= 2 ErrMin= 4.49D-05 - ErrMax= 4.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 4.31D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.125D+00 0.113D+01 - Coeff: -0.125D+00 0.113D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=4.67D-06 MaxDP=1.25D-04 DE=-1.47D-05 OVMax= 4.80D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -230.676582842030 Delta-E= -0.000000757405 Rises=F Damp=F - DIIS: error= 3.15D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.676582842030 IErMin= 3 ErrMin= 3.15D-05 - ErrMax= 3.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 1.96D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.931D-01 0.610D+00 0.483D+00 - Coeff: -0.931D-01 0.610D+00 0.483D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.64D-06 MaxDP=5.55D-05 DE=-7.57D-07 OVMax= 1.84D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -230.676583134979 Delta-E= -0.000000292949 Rises=F Damp=F - DIIS: error= 9.25D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.676583134979 IErMin= 4 ErrMin= 9.25D-06 - ErrMax= 9.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-08 BMatP= 1.72D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.954D-02-0.150D+00 0.126D+00 0.101D+01 - Coeff: 0.954D-02-0.150D+00 0.126D+00 0.101D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=9.52D-07 MaxDP=2.72D-05 DE=-2.93D-07 OVMax= 1.48D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.676583174753 Delta-E= -0.000000039774 Rises=F Damp=F - DIIS: error= 2.31D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.676583174753 IErMin= 5 ErrMin= 2.31D-06 - ErrMax= 2.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-09 BMatP= 9.88D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.701D-02-0.641D-01-0.530D-03 0.199D+00 0.859D+00 - Coeff: 0.701D-02-0.641D-01-0.530D-03 0.199D+00 0.859D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.65D-07 MaxDP=1.09D-05 DE=-3.98D-08 OVMax= 5.33D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -230.676583179093 Delta-E= -0.000000004340 Rises=F Damp=F - DIIS: error= 1.77D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.676583179093 IErMin= 6 ErrMin= 1.77D-06 - ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 5.30D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.247D-03 0.133D-01-0.193D-01-0.129D+00 0.437D-01 0.109D+01 - Coeff: -0.247D-03 0.133D-01-0.193D-01-0.129D+00 0.437D-01 0.109D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.23D-07 MaxDP=7.69D-06 DE=-4.34D-09 OVMax= 5.85D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -230.676583181187 Delta-E= -0.000000002094 Rises=F Damp=F - DIIS: error= 1.11D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.676583181187 IErMin= 7 ErrMin= 1.11D-06 - ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-10 BMatP= 1.40D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.216D-02 0.252D-01-0.904D-02-0.115D+00-0.252D+00 0.559D+00 - Coeff-Com: 0.794D+00 - Coeff: -0.216D-02 0.252D-01-0.904D-02-0.115D+00-0.252D+00 0.559D+00 - Coeff: 0.794D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.42D-07 MaxDP=5.65D-06 DE=-2.09D-09 OVMax= 3.43D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -230.676583182056 Delta-E= -0.000000000869 Rises=F Damp=F - DIIS: error= 5.86D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.676583182056 IErMin= 8 ErrMin= 5.86D-07 - ErrMax= 5.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 7.77D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.346D-03-0.744D-02 0.667D-02 0.567D-01 0.108D-01-0.436D+00 - Coeff-Com: -0.715D-01 0.144D+01 - Coeff: 0.346D-03-0.744D-02 0.667D-02 0.567D-01 0.108D-01-0.436D+00 - Coeff: -0.715D-01 0.144D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.28D-07 MaxDP=4.69D-06 DE=-8.69D-10 OVMax= 3.31D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.676583182425 Delta-E= -0.000000000369 Rises=F Damp=F - DIIS: error= 2.02D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.676583182425 IErMin= 9 ErrMin= 2.02D-07 - ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-11 BMatP= 1.45D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.499D-03-0.690D-02 0.391D-02 0.360D-01 0.593D-01-0.243D+00 - Coeff-Com: -0.181D+00 0.366D+00 0.965D+00 - Coeff: 0.499D-03-0.690D-02 0.391D-02 0.360D-01 0.593D-01-0.243D+00 - Coeff: -0.181D+00 0.366D+00 0.965D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=4.82D-08 MaxDP=1.83D-06 DE=-3.69D-10 OVMax= 1.20D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.676583182468 Delta-E= -0.000000000043 Rises=F Damp=F - DIIS: error= 5.68D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.676583182468 IErMin=10 ErrMin= 5.68D-08 - ErrMax= 5.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-12 BMatP= 2.63D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.293D-04 0.320D-04-0.356D-03-0.408D-02 0.130D-01 0.292D-01 - Coeff-Com: -0.252D-01-0.183D+00 0.207D+00 0.964D+00 - Coeff: 0.293D-04 0.320D-04-0.356D-03-0.408D-02 0.130D-01 0.292D-01 - Coeff: -0.252D-01-0.183D+00 0.207D+00 0.964D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.25D-08 MaxDP=4.78D-07 DE=-4.30D-11 OVMax= 2.83D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -230.676583182476 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 1.59D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.676583182476 IErMin=11 ErrMin= 1.59D-08 - ErrMax= 1.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-13 BMatP= 3.42D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.532D-04 0.838D-03-0.565D-03-0.521D-02-0.256D-02 0.339D-01 - Coeff-Com: 0.157D-01-0.906D-01-0.550D-01 0.229D+00 0.875D+00 - Coeff: -0.532D-04 0.838D-03-0.565D-03-0.521D-02-0.256D-02 0.339D-01 - Coeff: 0.157D-01-0.906D-01-0.550D-01 0.229D+00 0.875D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.52D-09 MaxDP=8.49D-08 DE=-7.84D-12 OVMax= 5.17D-07 - - SCF Done: E(UM062X) = -230.676583182 A.U. after 11 cycles - NFock= 11 Conv=0.25D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294595381026D+02 PE=-7.981364712873D+02 EE= 2.095501256963D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 12:23:54 2019, MaxMem= 671088640 cpu: 345.1 elap: 26.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 2.52D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 33. - PRISM was handed 670705128 working-precision words and 3339 shell-pairs - IPart= 0 NShTot= 3339 NBatch= 63 AvBLen= 53.0 - PrSmSu: NxtVal= 34. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33458994 working-precision words and 3398 shell-pairs - PRISM was handed 33458994 working-precision words and 3398 shell-pairs - PRISM was handed 33458994 working-precision words and 3398 shell-pairs - PRISM was handed 33458994 working-precision words and 3398 shell-pairs - PRISM was handed 33458994 working-precision words and 3398 shell-pairs - PRISM was handed 33458994 working-precision words and 3398 shell-pairs - PRISM was handed 33458994 working-precision words and 3398 shell-pairs - PRISM was handed 33458994 working-precision words and 3398 shell-pairs - PRISM was handed 33458994 working-precision words and 3398 shell-pairs - PRISM was handed 33458994 working-precision words and 3398 shell-pairs - PRISM was handed 33458994 working-precision words and 3398 shell-pairs - PRISM was handed 33458994 working-precision words and 3398 shell-pairs - PRISM was handed 33458994 working-precision words and 3398 shell-pairs - PRISM was handed 33458994 working-precision words and 3398 shell-pairs - PRISM was handed 33458994 working-precision words and 3398 shell-pairs - PRISM was handed 33458994 working-precision words and 3398 shell-pairs - PRISM was handed 33458994 working-precision words and 3398 shell-pairs - PRISM was handed 33458994 working-precision words and 3398 shell-pairs - PRISM was handed 33458994 working-precision words and 3398 shell-pairs - PRISM was handed 33458994 working-precision words and 3398 shell-pairs - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 15 NShTot= 158 NBatch= 25 AvBLen= 6.3 - IPart= 17 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 0 NShTot= 212 NBatch= 66 AvBLen= 3.2 - IPart= 18 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 1 NShTot= 201 NBatch= 56 AvBLen= 3.6 - IPart= 7 NShTot= 173 NBatch= 32 AvBLen= 5.4 - IPart= 5 NShTot= 177 NBatch= 36 AvBLen= 4.9 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 3 NShTot= 191 NBatch= 46 AvBLen= 4.2 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 12 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 4 NShTot= 181 NBatch= 37 AvBLen= 4.9 - IPart= 19 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 9 NShTot= 166 NBatch= 26 AvBLen= 6.4 - IPart= 14 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 6 NShTot= 174 NBatch= 33 AvBLen= 5.3 - IPart= 11 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 13 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 2 NShTot= 193 NBatch= 48 AvBLen= 4.0 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33472407 working-precision words and 3250 shell-pairs - PRISM was handed 33472407 working-precision words and 3250 shell-pairs - PRISM was handed 33472407 working-precision words and 3250 shell-pairs - PRISM was handed 33472407 working-precision words and 3250 shell-pairs - PRISM was handed 33472407 working-precision words and 3250 shell-pairs - PRISM was handed 33472407 working-precision words and 3250 shell-pairs - PRISM was handed 33472407 working-precision words and 3250 shell-pairs - PRISM was handed 33472407 working-precision words and 3250 shell-pairs - PRISM was handed 33472407 working-precision words and 3250 shell-pairs - PRISM was handed 33472407 working-precision words and 3250 shell-pairs - PRISM was handed 33472407 working-precision words and 3250 shell-pairs - PRISM was handed 33472407 working-precision words and 3250 shell-pairs - PRISM was handed 33472407 working-precision words and 3250 shell-pairs - PRISM was handed 33472407 working-precision words and 3250 shell-pairs - PRISM was handed 33472407 working-precision words and 3250 shell-pairs - PRISM was handed 33472407 working-precision words and 3250 shell-pairs - PRISM was handed 33472407 working-precision words and 3250 shell-pairs - PRISM was handed 33472407 working-precision words and 3250 shell-pairs - PRISM was handed 33472407 working-precision words and 3250 shell-pairs - PRISM was handed 33472407 working-precision words and 3250 shell-pairs - IPart= 18 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 17 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 16 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 15 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 0 NShTot= 2189 NBatch= 199 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 8 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 6 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 5 NShTot= 1859 NBatch= 169 AvBLen= 11.0 - IPart= 3 NShTot= 1969 NBatch= 179 AvBLen= 11.0 - IPart= 4 NShTot= 1881 NBatch= 171 AvBLen= 11.0 - IPart= 12 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 7 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 9 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 11 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 19 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 10 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 14 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 1 NShTot= 2112 NBatch= 192 AvBLen= 11.0 - IPart= 13 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -4.512586002997D-01 Y= 2.392827713152D-02 Z= 7.303758543785D-01 - I= 1 X= 4.442025018971D+00 Y= -9.148020292327D+00 Z= -3.249291685392D-01 - I= 2 X= 4.064023871475D+00 Y= 8.348778901487D+00 Z= -4.655961836615D+00 - I= 3 X= -2.972274078078D+00 Y= 2.890982558865D+00 Z= 1.170890989421D+00 - I= 4 X= -3.433231087684D+00 Y= -2.392119606361D+00 Z= -5.861242972258D-01 - I= 5 X= -2.809112955081D-01 Y= 4.693743922131D-01 Z= 8.226851106411D-02 - I= 6 X= -1.172055148347D-01 Y= 8.560782241709D-01 Z= 3.158113328407D+00 - I= 7 X= -1.386442780998D+00 Y= 2.708836277936D+00 Z= -1.422573260354D+00 - I= 8 X= -2.858927989362D+00 Y= -7.973767558262D-01 Z= 6.360829160260D-01 - I= 9 X= 9.777993787153D-01 Y= -2.591635887384D+00 Z= 1.164284610573D+00 - I= 10 X= -2.792519143622D-01 Y= -6.827388417079D-01 Z= -3.029530881732D+00 - I= 11 X= 1.844396391667D+00 Y= 3.378410289339D-01 Z= 3.807479088974D+00 - Leave Link 701 at Thu May 23 12:23:54 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:23:54 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670727199 working-precision words and 3343 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5589496 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - IPart= 4 NShTot= 238114 NShNF= 238114 NShFF= 0 MinMC= 7 - NShCPU= 238114 NBCPU= 5884 AvBCPU= 40.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 258019 NShNF= 258019 NShFF= 0 MinMC= 7 - NShCPU= 258019 NBCPU= 6187 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 243046 NShNF= 243046 NShFF= 0 MinMC= 7 - NShCPU= 243046 NBCPU= 5885 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 248296 NShNF= 248296 NShFF= 0 MinMC= 7 - NShCPU= 248296 NBCPU= 5913 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 246557 NShNF= 246557 NShFF= 0 MinMC= 7 - NShCPU= 246557 NBCPU= 5639 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 178286 NShNF= 178286 NShFF= 0 MinMC= 7 - NShCPU= 178286 NBCPU= 5113 AvBCPU= 34.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 246592 NShNF= 246592 NShFF= 0 MinMC= 7 - NShCPU= 246592 NBCPU= 5980 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 226229 NShNF= 226229 NShFF= 0 MinMC= 7 - NShCPU= 226229 NBCPU= 5499 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 231855 NShNF= 231855 NShFF= 0 MinMC= 7 - NShCPU= 231855 NBCPU= 5556 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 236594 NShNF= 236594 NShFF= 0 MinMC= 7 - NShCPU= 236594 NBCPU= 5410 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 247987 NShNF= 247987 NShFF= 0 MinMC= 7 - NShCPU= 247987 NBCPU= 5615 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 234939 NShNF= 234939 NShFF= 0 MinMC= 7 - NShCPU= 234939 NBCPU= 5800 AvBCPU= 40.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 234838 NShNF= 234838 NShFF= 0 MinMC= 7 - NShCPU= 234838 NBCPU= 5731 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 232462 NShNF= 232462 NShFF= 0 MinMC= 7 - NShCPU= 232462 NBCPU= 5941 AvBCPU= 39.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 241299 NShNF= 241299 NShFF= 0 MinMC= 7 - NShCPU= 241299 NBCPU= 5377 AvBCPU= 44.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 240387 NShNF= 240387 NShFF= 0 MinMC= 7 - NShCPU= 240387 NBCPU= 5795 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 249524 NShNF= 249524 NShFF= 0 MinMC= 7 - NShCPU= 249524 NBCPU= 5869 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 240827 NShNF= 240827 NShFF= 0 MinMC= 7 - NShCPU= 240827 NBCPU= 5494 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 230352 NShNF= 230352 NShFF= 0 MinMC= 7 - NShCPU= 230352 NBCPU= 5498 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 242039 NShNF= 242039 NShFF= 0 MinMC= 7 - NShCPU= 242039 NBCPU= 6099 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5998593 LenVP= 33468890 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 3 8974 of 10136 points in 8 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 14641 of 17306 points in 16 batches and 100 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10931 of 12242 points in 13 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10578 of 12234 points in 13 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10565 of 11498 points in 10 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11267 of 12418 points in 12 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 12826 of 14518 points in 14 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 11215 of 12228 points in 12 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10534 of 11252 points in 11 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10288 of 10704 points in 9 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10779 of 11940 points in 13 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 12370 of 14048 points in 12 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10517 of 11378 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11796 of 12306 points in 10 batches and 38 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 9855 of 10676 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9658 of 10114 points in 9 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11747 of 12592 points in 9 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 12360 of 13310 points in 12 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11600 of 12390 points in 10 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10740 of 12254 points in 11 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -4.512586002997D-01 Y= 2.392827713152D-02 Z= 7.303758543785D-01 - I= 1 X= -9.172215520437D-07 Y= 8.564591205129D-07 Z= -2.640872009685D-06 - I= 2 X= -1.235299666114D-06 Y= -9.931127067375D-07 Z= 1.051635211091D-05 - I= 3 X= 4.570295915496D-06 Y= 3.871079417017D-07 Z= 6.641210652969D-06 - I= 4 X= 1.302268346937D-06 Y= 2.116868258462D-06 Z= 1.353373628055D-06 - I= 5 X= -7.743446353181D-06 Y= 3.125030381690D-07 Z= -1.811135787848D-05 - I= 6 X= -2.552444886242D-06 Y= -5.591103824365D-07 Z= 8.735894017065D-07 - I= 7 X= 5.039395700734D-07 Y= -5.620210532520D-07 Z= -8.446936083928D-08 - I= 8 X= 1.095247597505D-06 Y= -1.929890851349D-06 Z= 1.971128663181D-06 - I= 9 X= 5.162504396639D-06 Y= -7.434834801145D-07 Z= -7.445643179782D-07 - I= 10 X= -2.934457691839D-07 Y= -1.034425736290D-06 Z= 8.767293833145D-07 - I= 11 X= 1.076023719015D-07 Y= 2.149105719551D-06 Z= -6.511202945703D-07 - Leave Link 703 at Thu May 23 12:23:59 2019, MaxMem= 671088640 cpu: 87.8 elap: 4.4 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 412 IFX = 451 IFXYZ = 484 - IFFX = 517 IFFFX = 517 IFLen = 39 - IFFLen= 0 IFFFLn= 0 IEDerv= 517 - LEDerv= 1637 IFroze= 2562 ICStrt= 98176 - Dipole =-4.51258600D-01 2.39282771D-02 7.30375854D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000000917 0.000000856 -0.000002641 - 2 8 -0.000001235 -0.000000993 0.000010516 - 3 6 0.000004570 0.000000387 0.000006641 - 4 6 0.000001302 0.000002117 0.000001353 - 5 1 -0.000007743 0.000000313 -0.000018111 - 6 1 -0.000002552 -0.000000559 0.000000874 - 7 1 0.000000504 -0.000000562 -0.000000084 - 8 1 0.000001095 -0.000001930 0.000001971 - 9 1 0.000005163 -0.000000743 -0.000000745 - 10 1 -0.000000293 -0.000001034 0.000000877 - 11 1 0.000000108 0.000002149 -0.000000651 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000018111 RMS 0.000004385 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000001123 -0.000001017 0.000002501 - 2 8 0.000000482 0.000001824 -0.000010466 - 3 6 -0.000004998 -0.000000060 -0.000006338 - 4 6 -0.000001322 -0.000002057 -0.000001425 - 5 1 0.000008967 -0.000001377 0.000017487 - 6 1 0.000002467 0.000000719 -0.000000993 - 7 1 -0.000000515 0.000000535 0.000000160 - 8 1 -0.000001289 0.000002030 -0.000001740 - 9 1 -0.000005121 0.000000490 0.000001136 - 10 1 0.000000199 0.000001108 -0.000000811 - 11 1 0.000000007 -0.000002194 0.000000489 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000017487 RMS 0.000004385 - Final forces over variables, Energy=-2.30676583D+02: - 2.85896018D-06 1.45820724D-06 8.37337870D-06 2.55694198D-06 - 8.57716963D-06-1.41429902D-06 1.09914750D-06 2.54691383D-08 - -8.24371223D-08 5.17266218D-07 1.44044396D-06 8.35319907D-06 - 6.95200861D-06-2.42145479D-08-2.73231573D-06-3.94920158D-06 - -1.71944181D-06 1.66223875D-06 2.68743697D-07-4.40311326D-07 - 3.45540174D-07-1.11895452D-06 6.90599415D-08 8.58459704D-07 - 1.04786150D-05-1.49243811D-06 2.38894656D-06-1.85910961D-07 - 1.33104211D-06 3.08886164D-07 2.26975652D-07 1.74392872D-06 - 7.21772777D-07 8.68558543D-07 2.38551161D-06 1.36335567D-06 - 1.54036758D-06 2.67401482D-06 2.46480787D-06 - Leave Link 716 at Thu May 23 12:23:59 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000011715 RMS 0.000003550 - Search for a saddle point. - Step number 8 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 2 3 4 5 6 - 7 8 - ITU= 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.07209 0.00018 0.00229 0.00741 0.01850 - Eigenvalues --- 0.02815 0.03311 0.04337 0.04436 0.05418 - Eigenvalues --- 0.07619 0.09231 0.12084 0.12273 0.14672 - Eigenvalues --- 0.16139 0.18969 0.20301 0.25117 0.31969 - Eigenvalues --- 0.33620 0.34620 0.34865 0.35448 0.35779 - Eigenvalues --- 0.42198 0.52348 - Eigenvectors required to have negative eigenvalues: - R3 R5 R1 D7 D6 - 1 0.71712 -0.63650 -0.12903 -0.08884 -0.08172 - A3 D11 D1 D8 D9 - 1 0.07759 0.07741 0.07606 -0.07290 0.06859 - RFO step: Lambda0=1.173465491D-11 Lambda=-1.32623119D-08. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00126637 RMS(Int)= 0.00000137 - Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.24D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62365 0.00000 0.00000 0.00000 0.00000 2.62366 - R2 1.82381 -0.00000 0.00000 0.00000 0.00000 1.82381 - R3 2.22401 0.00000 0.00000 -0.00002 -0.00002 2.22399 - R4 2.83330 0.00000 0.00000 -0.00000 -0.00000 2.83329 - R5 2.52325 0.00001 0.00000 0.00005 0.00005 2.52330 - R6 2.05404 -0.00000 0.00000 -0.00001 -0.00001 2.05404 - R7 2.05314 0.00000 0.00000 0.00000 0.00000 2.05315 - R8 2.06806 0.00000 0.00000 0.00001 0.00001 2.06807 - R9 2.05883 -0.00000 0.00000 -0.00001 -0.00001 2.05881 - R10 2.05742 0.00000 0.00000 0.00001 0.00001 2.05743 - A1 1.79913 0.00000 0.00000 -0.00000 -0.00000 1.79912 - A2 1.81377 0.00000 0.00000 0.00003 0.00003 1.81380 - A3 1.81929 0.00001 0.00000 0.00009 0.00009 1.81938 - A4 2.02628 0.00000 0.00000 0.00003 0.00003 2.02632 - A5 2.03262 -0.00000 0.00000 -0.00006 -0.00006 2.03256 - A6 1.78732 -0.00001 0.00000 0.00010 0.00010 1.78743 - A7 1.78284 -0.00000 0.00000 -0.00015 -0.00015 1.78269 - A8 1.96913 0.00000 0.00000 -0.00001 -0.00001 1.96912 - A9 1.93374 -0.00000 0.00000 -0.00002 -0.00002 1.93371 - A10 1.93735 0.00000 0.00000 0.00007 0.00007 1.93742 - A11 1.94097 -0.00000 0.00000 -0.00001 -0.00001 1.94095 - A12 1.88027 -0.00000 0.00000 0.00000 0.00000 1.88028 - A13 1.88222 -0.00000 0.00000 -0.00001 -0.00001 1.88221 - A14 1.88700 0.00000 0.00000 -0.00002 -0.00002 1.88698 - A15 2.98863 0.00001 0.00000 0.00031 0.00031 2.98893 - D1 -1.67970 -0.00000 0.00000 -0.00005 -0.00005 -1.67975 - D2 -0.36298 -0.00000 0.00000 -0.00126 -0.00126 -0.36425 - D3 3.07331 0.00000 0.00000 0.00092 0.00092 3.07423 - D4 0.98496 0.00000 0.00000 0.00089 0.00089 0.98584 - D5 -1.11669 0.00000 0.00000 0.00088 0.00088 -1.11581 - D6 1.12232 -0.00000 0.00000 0.00072 0.00072 1.12304 - D7 -0.96603 0.00000 0.00000 0.00069 0.00069 -0.96534 - D8 -3.06768 -0.00000 0.00000 0.00068 0.00068 -3.06700 - D9 -1.26134 0.00000 0.00000 0.00077 0.00077 -1.26058 - D10 2.93349 0.00000 0.00000 0.00074 0.00074 2.93422 - D11 0.83184 0.00000 0.00000 0.00073 0.00073 0.83257 - D12 -0.44002 -0.00000 0.00000 0.00348 0.00348 -0.43654 - D13 1.67822 0.00000 0.00000 0.00360 0.00360 1.68182 - D14 -2.56335 -0.00000 0.00000 0.00357 0.00357 -2.55978 - Item Value Threshold Converged? - Maximum Force 0.000012 0.000450 YES - RMS Force 0.000004 0.000300 YES - Maximum Displacement 0.003243 0.001800 NO - RMS Displacement 0.001268 0.001200 NO - Predicted change in Energy=-6.625297D-09 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:23:59 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.633330 -0.527098 -0.048326 - 2 8 0 1.243233 0.752119 -0.421181 - 3 6 0 -1.133378 0.709817 0.368963 - 4 6 0 -1.566643 -0.633023 -0.137996 - 5 1 0 0.128832 0.827696 -0.050430 - 6 1 0 -1.031102 0.803727 1.447008 - 7 1 0 -1.607193 1.575045 -0.086357 - 8 1 0 -2.577446 -0.871052 0.207370 - 9 1 0 -0.900777 -1.418358 0.218138 - 10 1 0 -1.570866 -0.660526 -1.226383 - 11 1 0 2.083372 -0.381738 0.792976 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.388379 0.000000 - 3 C 3.059210 2.504875 0.000000 - 4 C 3.202982 3.145508 1.499314 0.000000 - 5 H 2.024595 1.176885 1.335275 2.239643 0.000000 - 6 H 3.332614 2.943704 1.086950 2.205287 1.894292 - 7 H 3.862828 2.985673 1.086479 2.209044 1.890398 - 8 H 4.232531 4.198494 2.147229 1.094375 3.205643 - 9 H 2.699453 3.117127 2.146154 1.089477 2.485353 - 10 H 3.416503 3.250087 2.148107 1.088743 2.546889 - 11 H 0.965120 1.861625 3.423268 3.775244 2.448325 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.810530 0.000000 - 8 H 2.594757 2.647841 0.000000 - 9 H 2.542590 3.090663 1.763768 0.000000 - 10 H 3.095545 2.509732 1.764419 1.763510 0.000000 - 11 H 3.396033 4.268782 4.722879 3.210945 4.184374 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 9.40D-04 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.569470 -0.639439 0.136029 - 2 8 0 1.253387 0.618895 -0.358218 - 3 6 0 -1.169987 0.715809 0.268093 - 4 6 0 -1.619369 -0.647585 -0.164522 - 5 1 0 0.120648 0.759429 -0.071494 - 6 1 0 -1.135434 0.890010 1.340436 - 7 1 0 -1.579761 1.557941 -0.282666 - 8 1 0 -2.658988 -0.824894 0.127731 - 9 1 0 -1.008548 -1.424099 0.294700 - 10 1 0 -1.552960 -0.759621 -1.245447 - 11 1 0 1.968317 -0.443755 0.992818 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8868114 3.6552559 3.1304150 - Leave Link 202 at Thu May 23 12:23:59 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 128.4497624608 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:23:59 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.08D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:23:59 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:23:59 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-34053.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000052 0.000080 -0.000019 Ang= 0.01 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - Leave Link 401 at Thu May 23 12:24:00 2019, MaxMem= 671088640 cpu: 3.6 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.676581166356 - DIIS: error= 7.23D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.676581166356 IErMin= 1 ErrMin= 7.23D-05 - ErrMax= 7.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-06 BMatP= 5.66D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.816 Goal= None Shift= 0.000 - Gap= 0.843 Goal= None Shift= 0.000 - RMSDP=5.20D-06 MaxDP=9.31D-05 OVMax= 3.73D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -230.676583060479 Delta-E= -0.000001894123 Rises=F Damp=F - DIIS: error= 1.55D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.676583060479 IErMin= 2 ErrMin= 1.55D-05 - ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 5.66D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.122D+00 0.112D+01 - Coeff: -0.122D+00 0.112D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.67D-06 MaxDP=4.25D-05 DE=-1.89D-06 OVMax= 1.66D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -230.676583154449 Delta-E= -0.000000093970 Rises=F Damp=F - DIIS: error= 1.14D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.676583154449 IErMin= 3 ErrMin= 1.14D-05 - ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 2.46D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.904D-01 0.609D+00 0.481D+00 - Coeff: -0.904D-01 0.609D+00 0.481D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=5.80D-07 MaxDP=1.99D-05 DE=-9.40D-08 OVMax= 6.50D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -230.676583191424 Delta-E= -0.000000036975 Rises=F Damp=F - DIIS: error= 3.20D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.676583191424 IErMin= 4 ErrMin= 3.20D-06 - ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 2.18D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.929D-02-0.149D+00 0.122D+00 0.102D+01 - Coeff: 0.929D-02-0.149D+00 0.122D+00 0.102D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.32D-07 MaxDP=9.34D-06 DE=-3.70D-08 OVMax= 5.08D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -230.676583196172 Delta-E= -0.000000004748 Rises=F Damp=F - DIIS: error= 7.73D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.676583196172 IErMin= 5 ErrMin= 7.73D-07 - ErrMax= 7.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-10 BMatP= 1.20D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.665D-02-0.644D-01 0.290D-02 0.221D+00 0.834D+00 - Coeff: 0.665D-02-0.644D-01 0.290D-02 0.221D+00 0.834D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=8.82D-08 MaxDP=3.65D-06 DE=-4.75D-09 OVMax= 1.76D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -230.676583196660 Delta-E= -0.000000000488 Rises=F Damp=F - DIIS: error= 5.98D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.676583196660 IErMin= 6 ErrMin= 5.98D-07 - ErrMax= 5.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 6.56D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.394D-03 0.682D-02-0.188D-01-0.108D+00 0.141D+00 0.979D+00 - Coeff: 0.394D-03 0.682D-02-0.188D-01-0.108D+00 0.141D+00 0.979D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=7.04D-08 MaxDP=2.31D-06 DE=-4.88D-10 OVMax= 1.87D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -230.676583196890 Delta-E= -0.000000000230 Rises=F Damp=F - DIIS: error= 3.82D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.676583196890 IErMin= 7 ErrMin= 3.82D-07 - ErrMax= 3.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-11 BMatP= 1.88D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.204D-02 0.248D-01-0.941D-02-0.118D+00-0.244D+00 0.486D+00 - Coeff-Com: 0.862D+00 - Coeff: -0.204D-02 0.248D-01-0.941D-02-0.118D+00-0.244D+00 0.486D+00 - Coeff: 0.862D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=5.34D-08 MaxDP=2.13D-06 DE=-2.30D-10 OVMax= 1.25D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -230.676583197007 Delta-E= -0.000000000118 Rises=F Damp=F - DIIS: error= 1.99D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.676583197007 IErMin= 8 ErrMin= 1.99D-07 - ErrMax= 1.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 9.48D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.465D-03-0.889D-02 0.720D-02 0.646D-01 0.228D-01-0.426D+00 - Coeff-Com: -0.220D+00 0.156D+01 - Coeff: 0.465D-03-0.889D-02 0.720D-02 0.646D-01 0.228D-01-0.426D+00 - Coeff: -0.220D+00 0.156D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=4.54D-08 MaxDP=1.66D-06 DE=-1.18D-10 OVMax= 1.17D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.676583197050 Delta-E= -0.000000000043 Rises=F Damp=F - DIIS: error= 6.31D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.676583197050 IErMin= 9 ErrMin= 6.31D-08 - ErrMax= 6.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-12 BMatP= 1.59D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.425D-03-0.588D-02 0.328D-02 0.300D-01 0.536D-01-0.175D+00 - Coeff-Com: -0.197D+00 0.257D+00 0.103D+01 - Coeff: 0.425D-03-0.588D-02 0.328D-02 0.300D-01 0.536D-01-0.175D+00 - Coeff: -0.197D+00 0.257D+00 0.103D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.58D-08 MaxDP=6.02D-07 DE=-4.27D-11 OVMax= 3.98D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -230.676583197056 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 1.83D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.676583197056 IErMin=10 ErrMin= 1.83D-08 - ErrMax= 1.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-13 BMatP= 2.45D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.677D-05 0.296D-03-0.477D-03-0.528D-02 0.105D-01 0.343D-01 - Coeff-Com: -0.647D-02-0.207D+00 0.233D+00 0.942D+00 - Coeff: 0.677D-05 0.296D-03-0.477D-03-0.528D-02 0.105D-01 0.343D-01 - Coeff: -0.647D-02-0.207D+00 0.233D+00 0.942D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.82D-09 MaxDP=1.48D-07 DE=-5.29D-12 OVMax= 8.69D-07 - - SCF Done: E(UM062X) = -230.676583197 A.U. after 10 cycles - NFock= 10 Conv=0.38D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294595243995D+02 PE=-7.981355620033D+02 EE= 2.095496919461D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 12:24:24 2019, MaxMem= 671088640 cpu: 325.9 elap: 24.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.82D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 33. - PRISM was handed 670705128 working-precision words and 3339 shell-pairs - IPart= 0 NShTot= 3339 NBatch= 63 AvBLen= 53.0 - PrSmSu: NxtVal= 34. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - PRISM was handed 33459002 working-precision words and 3398 shell-pairs - IPart= 6 NShTot= 174 NBatch= 33 AvBLen= 5.3 - IPart= 14 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 18 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 0 NShTot= 211 NBatch= 65 AvBLen= 3.2 - IPart= 11 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 1 NShTot= 201 NBatch= 56 AvBLen= 3.6 - IPart= 15 NShTot= 158 NBatch= 25 AvBLen= 6.3 - IPart= 17 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 12 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 3 NShTot= 191 NBatch= 46 AvBLen= 4.2 - IPart= 19 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 4 NShTot= 181 NBatch= 37 AvBLen= 4.9 - IPart= 5 NShTot= 177 NBatch= 36 AvBLen= 4.9 - IPart= 13 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 2 NShTot= 194 NBatch= 49 AvBLen= 4.0 - IPart= 9 NShTot= 166 NBatch= 26 AvBLen= 6.4 - IPart= 7 NShTot= 173 NBatch= 32 AvBLen= 5.4 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33472398 working-precision words and 3251 shell-pairs - PRISM was handed 33472398 working-precision words and 3251 shell-pairs - PRISM was handed 33472398 working-precision words and 3251 shell-pairs - PRISM was handed 33472398 working-precision words and 3251 shell-pairs - PRISM was handed 33472398 working-precision words and 3251 shell-pairs - PRISM was handed 33472398 working-precision words and 3251 shell-pairs - PRISM was handed 33472398 working-precision words and 3251 shell-pairs - PRISM was handed 33472398 working-precision words and 3251 shell-pairs - PRISM was handed 33472398 working-precision words and 3251 shell-pairs - PRISM was handed 33472398 working-precision words and 3251 shell-pairs - PRISM was handed 33472398 working-precision words and 3251 shell-pairs - PRISM was handed 33472398 working-precision words and 3251 shell-pairs - PRISM was handed 33472398 working-precision words and 3251 shell-pairs - PRISM was handed 33472398 working-precision words and 3251 shell-pairs - PRISM was handed 33472398 working-precision words and 3251 shell-pairs - PRISM was handed 33472398 working-precision words and 3251 shell-pairs - PRISM was handed 33472398 working-precision words and 3251 shell-pairs - PRISM was handed 33472398 working-precision words and 3251 shell-pairs - PRISM was handed 33472398 working-precision words and 3251 shell-pairs - PRISM was handed 33472398 working-precision words and 3251 shell-pairs - IPart= 17 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 19 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 3 NShTot= 1969 NBatch= 179 AvBLen= 11.0 - IPart= 4 NShTot= 1881 NBatch= 171 AvBLen= 11.0 - IPart= 6 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 10 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 8 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 15 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 18 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 11 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 2 NShTot= 2002 NBatch= 182 AvBLen= 11.0 - IPart= 16 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 12 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 13 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 14 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 9 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 7 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 5 NShTot= 1859 NBatch= 169 AvBLen= 11.0 - IPart= 0 NShTot= 2189 NBatch= 199 AvBLen= 11.0 - IPart= 1 NShTot= 2112 NBatch= 192 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -4.517052332125D-01 Y= 2.298066120155D-02 Z= 7.302462202421D-01 - I= 1 X= 4.441960709952D+00 Y= -9.147666858653D+00 Z= -3.364927926455D-01 - I= 2 X= 4.066515733096D+00 Y= 8.354773100731D+00 Z= -4.643319223269D+00 - I= 3 X= -2.972458787574D+00 Y= 2.891115846559D+00 Z= 1.168989869215D+00 - I= 4 X= -3.432620200318D+00 Y= -2.393232323472D+00 Z= -5.851691138781D-01 - I= 5 X= -2.809677884165D-01 Y= 4.688893110798D-01 Z= 8.264440617952D-02 - I= 6 X= -1.200571912185D-01 Y= 8.590381569696D-01 Z= 3.157250227721D+00 - I= 7 X= -1.385605657563D+00 Y= 2.707216275163D+00 Z= -1.426124061495D+00 - I= 8 X= -2.860290314815D+00 Y= -7.961284791604D-01 Z= 6.325837684834D-01 - I= 9 X= 9.757725576708D-01 Y= -2.590283418602D+00 Z= 1.169748517175D+00 - I= 10 X= -2.746837862173D-01 Y= -6.862731431201D-01 Z= -3.029010339899D+00 - I= 11 X= 1.842434725403D+00 Y= 3.325515325053D-01 Z= 3.808898742412D+00 - Leave Link 701 at Thu May 23 12:24:24 2019, MaxMem= 671088640 cpu: 3.7 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:24:24 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670727199 working-precision words and 3343 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5589496 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33468889 working-precision words and 3343 shell-pairs - IPart= 10 NShTot= 237094 NShNF= 237094 NShFF= 0 MinMC= 7 - NShCPU= 237094 NBCPU= 5927 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 244291 NShNF= 244291 NShFF= 0 MinMC= 7 - NShCPU= 244291 NBCPU= 5569 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 243598 NShNF= 243598 NShFF= 0 MinMC= 7 - NShCPU= 243598 NBCPU= 6066 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 254842 NShNF= 254842 NShFF= 0 MinMC= 7 - NShCPU= 254842 NBCPU= 5783 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 226454 NShNF= 226454 NShFF= 0 MinMC= 7 - NShCPU= 226454 NBCPU= 5494 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 239237 NShNF= 239237 NShFF= 0 MinMC= 7 - NShCPU= 239237 NBCPU= 5668 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 214555 NShNF= 214555 NShFF= 0 MinMC= 7 - NShCPU= 214555 NBCPU= 5631 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 233575 NShNF= 233575 NShFF= 0 MinMC= 7 - NShCPU= 233575 NBCPU= 5482 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 244975 NShNF= 244975 NShFF= 0 MinMC= 7 - NShCPU= 244975 NBCPU= 6066 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 236202 NShNF= 236202 NShFF= 0 MinMC= 7 - NShCPU= 236202 NBCPU= 5604 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 233863 NShNF= 233863 NShFF= 0 MinMC= 7 - NShCPU= 233863 NBCPU= 5898 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 223446 NShNF= 223446 NShFF= 0 MinMC= 7 - NShCPU= 223446 NBCPU= 5496 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 242707 NShNF= 242707 NShFF= 0 MinMC= 7 - NShCPU= 242707 NBCPU= 5451 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 243572 NShNF= 243572 NShFF= 0 MinMC= 7 - NShCPU= 243572 NBCPU= 5912 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 233656 NShNF= 233656 NShFF= 0 MinMC= 7 - NShCPU= 233656 NBCPU= 5614 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 215173 NShNF= 215173 NShFF= 0 MinMC= 7 - NShCPU= 215173 NBCPU= 5999 AvBCPU= 35.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 242370 NShNF= 242370 NShFF= 0 MinMC= 7 - NShCPU= 242370 NBCPU= 5722 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 253692 NShNF= 253692 NShFF= 0 MinMC= 7 - NShCPU= 253692 NBCPU= 5576 AvBCPU= 45.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 241227 NShNF= 241227 NShFF= 0 MinMC= 7 - NShCPU= 241227 NBCPU= 5564 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 243695 NShNF= 243695 NShFF= 0 MinMC= 7 - NShCPU= 243695 NBCPU= 5761 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5998593 LenVP= 33468890 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 10 10354 of 10972 points in 8 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 9868 of 10704 points in 12 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11902 of 13626 points in 14 batches and 97 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10819 of 11462 points in 9 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10340 of 11062 points in 9 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11373 of 12740 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 11882 of 12994 points in 11 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10909 of 12312 points in 12 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 14894 of 18716 points in 20 batches and 95 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11425 of 12810 points in 13 batches and 92 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10760 of 12334 points in 12 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10877 of 11996 points in 12 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10237 of 10648 points in 10 batches and 43 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10226 of 10648 points in 10 batches and 43 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10060 of 10732 points in 10 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10714 of 11758 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11632 of 12642 points in 11 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 11275 of 12088 points in 10 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 12580 of 13388 points in 10 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11110 of 11912 points in 11 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -4.517052332125D-01 Y= 2.298066120155D-02 Z= 7.302462202421D-01 - I= 1 X= -8.609011699079D-07 Y= 7.050418471266D-07 Z= -2.805376834114D-06 - I= 2 X= 1.728466516582D-07 Y= 5.721765532485D-07 Z= 8.692207239314D-06 - I= 3 X= 2.619324994679D-06 Y= 6.013619282541D-07 Z= 5.198557113006D-06 - I= 4 X= 4.717233688112D-07 Y= 1.207603915976D-06 Z= 9.827180911248D-07 - I= 5 X= -5.686370250502D-06 Y= 2.921911853027D-07 Z= -1.444957328971D-05 - I= 6 X= -8.354855806636D-07 Y= -6.308895197371D-07 Z= 2.933154097384D-07 - I= 7 X= -6.377298302773D-07 Y= -6.561903069802D-07 Z= 6.709486100043D-08 - I= 8 X= 9.253157084999D-07 Y= -1.841175831685D-06 Z= 1.698547179574D-06 - I= 9 X= 3.674700791323D-06 Y= -8.446468600098D-07 Z= 1.130451996456D-07 - I= 10 X= -8.440899867956D-08 Y= -1.245385501392D-06 Z= 8.490000213968D-07 - I= 11 X= 2.409842274620D-07 Y= 1.839912591783D-06 Z= -6.395350400368D-07 - Leave Link 703 at Thu May 23 12:24:30 2019, MaxMem= 671088640 cpu: 103.9 elap: 5.2 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 412 IFX = 451 IFXYZ = 484 - IFFX = 517 IFFFX = 517 IFLen = 39 - IFFLen= 0 IFFFLn= 0 IEDerv= 517 - LEDerv= 1637 IFroze= 2562 ICStrt= 98176 - Dipole =-4.51705233D-01 2.29806612D-02 7.30246220D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000000861 0.000000705 -0.000002805 - 2 8 0.000000173 0.000000572 0.000008692 - 3 6 0.000002619 0.000000601 0.000005199 - 4 6 0.000000472 0.000001208 0.000000983 - 5 1 -0.000005686 0.000000292 -0.000014450 - 6 1 -0.000000835 -0.000000631 0.000000293 - 7 1 -0.000000638 -0.000000656 0.000000067 - 8 1 0.000000925 -0.000001841 0.000001699 - 9 1 0.000003675 -0.000000845 0.000000113 - 10 1 -0.000000084 -0.000001245 0.000000849 - 11 1 0.000000241 0.000001840 -0.000000640 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000014450 RMS 0.000003449 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000001074 -0.000000882 0.000002679 - 2 8 -0.000000750 0.000000080 -0.000008680 - 3 6 -0.000002948 -0.000000306 -0.000005046 - 4 6 -0.000000498 -0.000001147 -0.000001041 - 5 1 0.000006670 -0.000001167 0.000013977 - 6 1 0.000000792 0.000000682 -0.000000298 - 7 1 0.000000610 0.000000683 -0.000000058 - 8 1 -0.000001099 0.000001928 -0.000001485 - 9 1 -0.000003699 0.000000711 0.000000195 - 10 1 -0.000000015 0.000001308 -0.000000753 - 11 1 -0.000000136 -0.000001891 0.000000509 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000013977 RMS 0.000003449 - Final forces over variables, Energy=-2.30676583D+02: - 6.25830217D-07-1.08734830D-07 4.55266704D-06 3.62115315D-06 - 7.44184834D-06-6.38587577D-07 3.59618377D-07 1.75332938D-07 - -2.10134119D-06 2.98044038D-07 4.44764313D-07 3.74620390D-06 - 1.14637980D-05 3.76783532D-07-3.56530566D-06-5.06321616D-06 - -3.86238535D-06 1.04630094D-06-8.48201339D-07 2.14919290D-06 - -2.28208666D-07-1.30902717D-06-9.29132543D-08 2.59447228D-07 - 1.17151497D-05-1.15988961D-06-4.95437188D-06 1.15065299D-06 - 1.94374511D-06 3.17301256D-07-1.18029451D-07 6.75062672D-07 - -9.51381184D-07 2.08453771D-06 2.87762984D-06 1.25118598D-06 - -1.87572979D-06 1.08586169D-06-9.47293897D-07 - Leave Link 716 at Thu May 23 12:24:30 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000008010 RMS 0.000002395 - Search for a saddle point. - Step number 9 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 2 3 4 5 6 - 7 8 9 - ITU= 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.07209 0.00016 0.00223 0.00762 0.01849 - Eigenvalues --- 0.02815 0.03311 0.04337 0.04437 0.05415 - Eigenvalues --- 0.07618 0.09231 0.12083 0.12268 0.14672 - Eigenvalues --- 0.16139 0.18968 0.20298 0.25107 0.31968 - Eigenvalues --- 0.33619 0.34620 0.34865 0.35448 0.35779 - Eigenvalues --- 0.42196 0.52348 - Eigenvectors required to have negative eigenvalues: - R3 R5 R1 D7 D6 - 1 0.71713 -0.63651 -0.12903 -0.08893 -0.08180 - A3 D11 D1 D8 D9 - 1 0.07757 0.07732 0.07609 -0.07297 0.06849 - RFO step: Lambda0=4.365188766D-12 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00055101 RMS(Int)= 0.00000027 - Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.58D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62366 0.00000 0.00000 0.00000 0.00000 2.62366 - R2 1.82381 -0.00000 0.00000 -0.00000 -0.00000 1.82381 - R3 2.22399 0.00000 0.00000 -0.00000 -0.00000 2.22399 - R4 2.83329 0.00000 0.00000 -0.00000 -0.00000 2.83329 - R5 2.52330 0.00000 0.00000 0.00002 0.00002 2.52332 - R6 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 - R7 2.05315 0.00000 0.00000 0.00000 0.00000 2.05315 - R8 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 - R9 2.05881 -0.00000 0.00000 -0.00001 -0.00001 2.05880 - R10 2.05743 0.00000 0.00000 0.00000 0.00000 2.05743 - A1 1.79912 -0.00000 0.00000 -0.00000 -0.00000 1.79912 - A2 1.81380 0.00000 0.00000 0.00000 0.00000 1.81381 - A3 1.81938 0.00001 0.00000 0.00005 0.00005 1.81942 - A4 2.02632 0.00000 0.00000 0.00002 0.00002 2.02633 - A5 2.03256 -0.00000 0.00000 -0.00003 -0.00003 2.03252 - A6 1.78743 -0.00000 0.00000 0.00005 0.00005 1.78748 - A7 1.78269 -0.00000 0.00000 -0.00007 -0.00007 1.78261 - A8 1.96912 0.00000 0.00000 -0.00000 -0.00000 1.96912 - A9 1.93371 -0.00000 0.00000 -0.00001 -0.00001 1.93370 - A10 1.93742 0.00000 0.00000 0.00004 0.00004 1.93745 - A11 1.94095 -0.00000 0.00000 -0.00001 -0.00001 1.94094 - A12 1.88028 -0.00000 0.00000 0.00000 0.00000 1.88028 - A13 1.88221 0.00000 0.00000 -0.00001 -0.00001 1.88220 - A14 1.88698 0.00000 0.00000 -0.00001 -0.00001 1.88697 - A15 2.98893 0.00001 0.00000 0.00012 0.00012 2.98905 - D1 -1.67975 -0.00000 0.00000 -0.00002 -0.00002 -1.67976 - D2 -0.36425 -0.00001 0.00000 -0.00113 -0.00113 -0.36537 - D3 3.07423 0.00000 0.00000 0.00059 0.00059 3.07482 - D4 0.98584 0.00000 0.00000 0.00057 0.00057 0.98641 - D5 -1.11581 0.00000 0.00000 0.00056 0.00056 -1.11525 - D6 1.12304 -0.00000 0.00000 0.00049 0.00049 1.12353 - D7 -0.96534 0.00000 0.00000 0.00047 0.00047 -0.96488 - D8 -3.06700 -0.00000 0.00000 0.00046 0.00046 -3.06654 - D9 -1.26058 0.00000 0.00000 0.00051 0.00051 -1.26006 - D10 2.93422 0.00000 0.00000 0.00049 0.00049 2.93472 - D11 0.83257 0.00000 0.00000 0.00049 0.00049 0.83306 - D12 -0.43654 -0.00000 0.00000 0.00187 0.00187 -0.43466 - D13 1.68182 0.00000 0.00000 0.00194 0.00194 1.68376 - D14 -2.55978 -0.00000 0.00000 0.00192 0.00192 -2.55786 - Item Value Threshold Converged? - Maximum Force 0.000008 0.000450 YES - RMS Force 0.000002 0.000300 YES - Maximum Displacement 0.001583 0.001800 YES - RMS Displacement 0.000551 0.001200 YES - Predicted change in Energy=-2.486460D-09 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3884 -DE/DX = 0.0 ! - ! R2 R(1,11) 0.9651 -DE/DX = 0.0 ! - ! R3 R(2,5) 1.1769 -DE/DX = 0.0 ! - ! R4 R(3,4) 1.4993 -DE/DX = 0.0 ! - ! R5 R(3,5) 1.3353 -DE/DX = 0.0 ! - ! R6 R(3,6) 1.0869 -DE/DX = 0.0 ! - ! R7 R(3,7) 1.0865 -DE/DX = 0.0 ! - ! R8 R(4,8) 1.0944 -DE/DX = 0.0 ! - ! R9 R(4,9) 1.0895 -DE/DX = 0.0 ! - ! R10 R(4,10) 1.0887 -DE/DX = 0.0 ! - ! A1 A(2,1,11) 103.0822 -DE/DX = 0.0 ! - ! A2 A(1,2,5) 103.9232 -DE/DX = 0.0 ! - ! A3 A(4,3,5) 104.2427 -DE/DX = 0.0 ! - ! A4 A(4,3,6) 116.0994 -DE/DX = 0.0 ! - ! A5 A(4,3,7) 116.4568 -DE/DX = 0.0 ! - ! A6 A(5,3,6) 102.4121 -DE/DX = 0.0 ! - ! A7 A(5,3,7) 102.1404 -DE/DX = 0.0 ! - ! A8 A(6,3,7) 112.8224 -DE/DX = 0.0 ! - ! A9 A(3,4,8) 110.7937 -DE/DX = 0.0 ! - ! A10 A(3,4,9) 111.0058 -DE/DX = 0.0 ! - ! A11 A(3,4,10) 111.2085 -DE/DX = 0.0 ! - ! A12 A(8,4,9) 107.7319 -DE/DX = 0.0 ! - ! A13 A(8,4,10) 107.8426 -DE/DX = 0.0 ! - ! A14 A(9,4,10) 108.1158 -DE/DX = 0.0 ! - ! A15 A(2,5,3) 171.2533 -DE/DX = 0.0 ! - ! D1 D(11,1,2,5) -96.2424 -DE/DX = 0.0 ! - ! D2 D(1,2,5,3) -20.8698 -DE/DX = 0.0 ! - ! D3 D(5,3,4,8) 176.1403 -DE/DX = 0.0 ! - ! D4 D(5,3,4,9) 56.4847 -DE/DX = 0.0 ! - ! D5 D(5,3,4,10) -63.9312 -DE/DX = 0.0 ! - ! D6 D(6,3,4,8) 64.3455 -DE/DX = 0.0 ! - ! D7 D(6,3,4,9) -55.3102 -DE/DX = 0.0 ! - ! D8 D(6,3,4,10) -175.7261 -DE/DX = 0.0 ! - ! D9 D(7,3,4,8) -72.2257 -DE/DX = 0.0 ! - ! D10 D(7,3,4,9) 168.1186 -DE/DX = 0.0 ! - ! D11 D(7,3,4,10) 47.7027 -DE/DX = 0.0 ! - ! D12 D(4,3,5,2) -25.0117 -DE/DX = 0.0 ! - ! D13 D(6,3,5,2) 96.3613 -DE/DX = 0.0 ! - ! D14 D(7,3,5,2) -146.6645 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Lowest energy point so far. Saving SCF results. - Largest change from initial coordinates is atom 6 0.404 Angstoms. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:24:30 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.633330 -0.527098 -0.048326 - 2 8 0 1.243233 0.752119 -0.421181 - 3 6 0 -1.133378 0.709817 0.368963 - 4 6 0 -1.566643 -0.633023 -0.137996 - 5 1 0 0.128832 0.827696 -0.050430 - 6 1 0 -1.031102 0.803727 1.447008 - 7 1 0 -1.607193 1.575045 -0.086357 - 8 1 0 -2.577446 -0.871052 0.207370 - 9 1 0 -0.900777 -1.418358 0.218138 - 10 1 0 -1.570866 -0.660526 -1.226383 - 11 1 0 2.083372 -0.381738 0.792976 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.388379 0.000000 - 3 C 3.059210 2.504875 0.000000 - 4 C 3.202982 3.145508 1.499314 0.000000 - 5 H 2.024595 1.176885 1.335275 2.239643 0.000000 - 6 H 3.332614 2.943704 1.086950 2.205287 1.894292 - 7 H 3.862828 2.985673 1.086479 2.209044 1.890398 - 8 H 4.232531 4.198494 2.147229 1.094375 3.205643 - 9 H 2.699453 3.117127 2.146154 1.089477 2.485353 - 10 H 3.416503 3.250087 2.148107 1.088743 2.546889 - 11 H 0.965120 1.861625 3.423268 3.775244 2.448325 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.810530 0.000000 - 8 H 2.594757 2.647841 0.000000 - 9 H 2.542590 3.090663 1.763768 0.000000 - 10 H 3.095545 2.509732 1.764419 1.763510 0.000000 - 11 H 3.396033 4.268782 4.722879 3.210945 4.184374 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.42D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.569470 -0.639439 0.136029 - 2 8 0 1.253387 0.618895 -0.358218 - 3 6 0 -1.169987 0.715809 0.268093 - 4 6 0 -1.619369 -0.647585 -0.164522 - 5 1 0 0.120648 0.759429 -0.071494 - 6 1 0 -1.135434 0.890010 1.340436 - 7 1 0 -1.579761 1.557941 -0.282666 - 8 1 0 -2.658988 -0.824894 0.127731 - 9 1 0 -1.008548 -1.424099 0.294700 - 10 1 0 -1.552960 -0.759621 -1.245447 - 11 1 0 1.968317 -0.443755 0.992818 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8868114 3.6552559 3.1304150 - Leave Link 202 at Thu May 23 12:24:30 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -19.68935 -19.68541 -10.55459 -10.53433 -1.26954 - Alpha occ. eigenvalues -- -0.98979 -0.86990 -0.71630 -0.62020 -0.58862 - Alpha occ. eigenvalues -- -0.53346 -0.51990 -0.48698 -0.45564 -0.42501 - Alpha occ. eigenvalues -- -0.40118 -0.37580 -0.29608 - Alpha virt. eigenvalues -- 0.05874 0.08516 0.10752 0.12851 0.14094 - Alpha virt. eigenvalues -- 0.15041 0.16836 0.22369 0.26337 0.28323 - Alpha virt. eigenvalues -- 0.29713 0.30389 0.32059 0.33403 0.44127 - Alpha virt. eigenvalues -- 0.46269 0.46607 0.48160 0.49603 0.51141 - Alpha virt. eigenvalues -- 0.52008 0.52684 0.56160 0.56339 0.57785 - Alpha virt. eigenvalues -- 0.59183 0.65330 0.66641 0.70190 0.71215 - Alpha virt. eigenvalues -- 0.72415 0.76663 0.78322 0.84646 0.86561 - Alpha virt. eigenvalues -- 0.87686 0.92770 0.96596 0.97322 1.00088 - Alpha virt. eigenvalues -- 1.07030 1.08573 1.09410 1.10829 1.12269 - Alpha virt. eigenvalues -- 1.14068 1.16114 1.17972 1.20123 1.22601 - Alpha virt. eigenvalues -- 1.25812 1.30819 1.31397 1.35978 1.36204 - Alpha virt. eigenvalues -- 1.41593 1.42613 1.44359 1.48930 1.53942 - Alpha virt. eigenvalues -- 1.54383 1.57375 1.61397 1.67075 1.77977 - Alpha virt. eigenvalues -- 1.78139 1.92383 1.93827 2.00215 2.09910 - Alpha virt. eigenvalues -- 2.17679 2.19181 2.23226 2.25998 2.31154 - Alpha virt. eigenvalues -- 2.32275 2.37342 2.40979 2.43110 2.50097 - Alpha virt. eigenvalues -- 2.55006 2.57564 2.61909 2.65880 2.74524 - Alpha virt. eigenvalues -- 2.75169 2.77604 2.81787 2.87260 2.88605 - Alpha virt. eigenvalues -- 2.89189 2.94006 2.94935 2.99422 3.04726 - Alpha virt. eigenvalues -- 3.06050 3.07570 3.08940 3.13971 3.14927 - Alpha virt. eigenvalues -- 3.22517 3.24523 3.25071 3.25658 3.30918 - Alpha virt. eigenvalues -- 3.32038 3.33286 3.38494 3.41155 3.44403 - Alpha virt. eigenvalues -- 3.44679 3.45977 3.47560 3.50413 3.51581 - Alpha virt. eigenvalues -- 3.56962 3.60984 3.65712 3.68818 3.71135 - Alpha virt. eigenvalues -- 3.72823 3.74731 3.76611 3.77637 3.81503 - Alpha virt. eigenvalues -- 3.83448 3.84825 3.88737 3.90066 3.91673 - Alpha virt. eigenvalues -- 3.95773 3.98539 3.99575 4.02595 4.04593 - Alpha virt. eigenvalues -- 4.05868 4.08470 4.09711 4.13689 4.17194 - Alpha virt. eigenvalues -- 4.19497 4.21965 4.25898 4.28558 4.38788 - Alpha virt. eigenvalues -- 4.40324 4.42003 4.47270 4.51093 4.58197 - Alpha virt. eigenvalues -- 4.71575 4.74398 4.76430 4.78146 4.79675 - Alpha virt. eigenvalues -- 4.86197 4.88078 4.92383 4.96219 5.05236 - Alpha virt. eigenvalues -- 5.08216 5.08552 5.13893 5.14973 5.17371 - Alpha virt. eigenvalues -- 5.18367 5.21900 5.29179 5.30143 5.35575 - Alpha virt. eigenvalues -- 5.40993 5.41376 5.56367 5.59819 5.72367 - Alpha virt. eigenvalues -- 5.76985 5.81010 5.84356 5.94938 6.08924 - Alpha virt. eigenvalues -- 6.16577 6.33009 6.35094 6.37812 6.48785 - Alpha virt. eigenvalues -- 6.55655 6.57771 6.60897 6.68003 6.76157 - Alpha virt. eigenvalues -- 6.84211 6.89655 7.13981 7.20166 7.44197 - Alpha virt. eigenvalues -- 7.58782 9.88810 11.17677 12.37557 13.41680 - Beta occ. eigenvalues -- -19.68771 -19.67576 -10.54942 -10.53455 -1.25261 - Beta occ. eigenvalues -- -0.96496 -0.85647 -0.70059 -0.60628 -0.55388 - Beta occ. eigenvalues -- -0.52477 -0.50306 -0.46675 -0.44766 -0.42081 - Beta occ. eigenvalues -- -0.36450 -0.35647 - Beta virt. eigenvalues -- -0.07745 0.05920 0.08488 0.10736 0.12955 - Beta virt. eigenvalues -- 0.14224 0.15450 0.17069 0.22748 0.26854 - Beta virt. eigenvalues -- 0.28304 0.29739 0.30580 0.32602 0.33807 - Beta virt. eigenvalues -- 0.44319 0.46862 0.47275 0.49124 0.50185 - Beta virt. eigenvalues -- 0.52132 0.52866 0.53627 0.56529 0.57068 - Beta virt. eigenvalues -- 0.58003 0.59683 0.65627 0.66785 0.70547 - Beta virt. eigenvalues -- 0.71432 0.72910 0.76739 0.78423 0.84743 - Beta virt. eigenvalues -- 0.86615 0.87811 0.92894 0.96663 0.97481 - Beta virt. eigenvalues -- 1.00588 1.07358 1.08708 1.09600 1.10995 - Beta virt. eigenvalues -- 1.12543 1.14666 1.16879 1.18137 1.20330 - Beta virt. eigenvalues -- 1.22895 1.25999 1.31440 1.31764 1.35856 - Beta virt. eigenvalues -- 1.36872 1.41814 1.43035 1.44686 1.49283 - Beta virt. eigenvalues -- 1.54205 1.54744 1.58000 1.62075 1.67999 - Beta virt. eigenvalues -- 1.78395 1.80396 1.92814 1.94715 2.00446 - Beta virt. eigenvalues -- 2.10982 2.17837 2.19729 2.23522 2.26816 - Beta virt. eigenvalues -- 2.31550 2.33231 2.38134 2.41799 2.43188 - Beta virt. eigenvalues -- 2.50814 2.56195 2.58637 2.63273 2.65951 - Beta virt. eigenvalues -- 2.75324 2.76098 2.78717 2.82465 2.87736 - Beta virt. eigenvalues -- 2.89739 2.90137 2.95627 2.96885 3.00192 - Beta virt. eigenvalues -- 3.05886 3.06661 3.09110 3.09462 3.15301 - Beta virt. eigenvalues -- 3.16838 3.22662 3.25228 3.26083 3.27247 - Beta virt. eigenvalues -- 3.30847 3.32518 3.33808 3.39243 3.41066 - Beta virt. eigenvalues -- 3.44944 3.45475 3.46539 3.48475 3.50862 - Beta virt. eigenvalues -- 3.51744 3.57284 3.61887 3.66048 3.69121 - Beta virt. eigenvalues -- 3.71655 3.73472 3.75029 3.77127 3.78242 - Beta virt. eigenvalues -- 3.81966 3.83274 3.85209 3.89045 3.90305 - Beta virt. eigenvalues -- 3.92118 3.96341 3.98970 4.00032 4.03314 - Beta virt. eigenvalues -- 4.04858 4.05988 4.09209 4.10381 4.14138 - Beta virt. eigenvalues -- 4.17967 4.19623 4.22276 4.26478 4.29385 - Beta virt. eigenvalues -- 4.39302 4.41167 4.42554 4.48206 4.52573 - Beta virt. eigenvalues -- 4.59038 4.72747 4.75127 4.77959 4.78768 - Beta virt. eigenvalues -- 4.79978 4.86698 4.88938 4.93967 4.97204 - Beta virt. eigenvalues -- 5.05875 5.09179 5.09738 5.14009 5.16656 - Beta virt. eigenvalues -- 5.18158 5.19360 5.22883 5.29367 5.30275 - Beta virt. eigenvalues -- 5.37458 5.42661 5.43870 5.57895 5.63970 - Beta virt. eigenvalues -- 5.76001 5.76783 5.81269 5.85582 5.95289 - Beta virt. eigenvalues -- 6.10249 6.17118 6.33622 6.35753 6.37853 - Beta virt. eigenvalues -- 6.49699 6.57255 6.59188 6.62105 6.68487 - Beta virt. eigenvalues -- 6.78564 6.84552 6.90767 7.14081 7.21033 - Beta virt. eigenvalues -- 7.44427 7.59072 9.89811 11.17887 12.38638 - Beta virt. eigenvalues -- 13.41894 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 7.896101 0.052898 0.008189 -0.010416 -0.027860 -0.000481 - 2 O 0.052898 8.085675 -0.082928 0.002505 0.189065 0.000128 - 3 C 0.008189 -0.082928 5.258105 0.281367 0.238277 0.388703 - 4 C -0.010416 0.002505 0.281367 4.949583 -0.011734 -0.042138 - 5 H -0.027860 0.189065 0.238277 -0.011734 0.401785 -0.012938 - 6 H -0.000481 0.000128 0.388703 -0.042138 -0.012938 0.568213 - 7 H 0.001073 0.000005 0.386737 -0.033410 -0.008954 -0.033637 - 8 H 0.000056 -0.000042 -0.037290 0.392632 0.003335 -0.004011 - 9 H 0.016386 -0.003336 -0.039500 0.395482 -0.003762 -0.005202 - 10 H -0.001247 0.003361 -0.035852 0.399228 -0.003739 0.006969 - 11 H 0.306444 -0.031747 -0.001066 0.000113 -0.002066 0.000816 - 7 8 9 10 11 - 1 O 0.001073 0.000056 0.016386 -0.001247 0.306444 - 2 O 0.000005 -0.000042 -0.003336 0.003361 -0.031747 - 3 C 0.386737 -0.037290 -0.039500 -0.035852 -0.001066 - 4 C -0.033410 0.392632 0.395482 0.399228 0.000113 - 5 H -0.008954 0.003335 -0.003762 -0.003739 -0.002066 - 6 H -0.033637 -0.004011 -0.005202 0.006969 0.000816 - 7 H 0.557852 -0.003468 0.007294 -0.005630 -0.000027 - 8 H -0.003468 0.597648 -0.034983 -0.032202 -0.000026 - 9 H 0.007294 -0.034983 0.575522 -0.033706 -0.001016 - 10 H -0.005630 -0.032202 -0.033706 0.574418 0.000157 - 11 H -0.000027 -0.000026 -0.001016 0.000157 0.461483 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 O 0.077059 -0.047469 0.017691 -0.004107 0.010536 -0.001252 - 2 O -0.047469 0.571598 -0.102548 0.011044 -0.045319 0.004759 - 3 C 0.017691 -0.102548 0.716137 -0.043785 0.069092 -0.010262 - 4 C -0.004107 0.011044 -0.043785 -0.024546 -0.005579 0.006586 - 5 H 0.010536 -0.045319 0.069092 -0.005579 -0.051586 -0.001616 - 6 H -0.001252 0.004759 -0.010262 0.006586 -0.001616 -0.030158 - 7 H -0.000269 0.002226 -0.002361 0.003628 0.000786 0.004989 - 8 H 0.000356 -0.000850 -0.015798 0.008188 0.000755 -0.002416 - 9 H -0.001738 0.000983 -0.003871 0.006022 0.000861 0.000371 - 10 H -0.000416 0.001254 -0.005159 0.005002 -0.000576 0.000151 - 11 H 0.000664 -0.000881 0.000046 -0.000053 0.000215 -0.000085 - 7 8 9 10 11 - 1 O -0.000269 0.000356 -0.001738 -0.000416 0.000664 - 2 O 0.002226 -0.000850 0.000983 0.001254 -0.000881 - 3 C -0.002361 -0.015798 -0.003871 -0.005159 0.000046 - 4 C 0.003628 0.008188 0.006022 0.005002 -0.000053 - 5 H 0.000786 0.000755 0.000861 -0.000576 0.000215 - 6 H 0.004989 -0.002416 0.000371 0.000151 -0.000085 - 7 H -0.034964 -0.001323 -0.000300 0.000733 -0.000000 - 8 H -0.001323 0.059568 -0.003161 -0.004688 0.000007 - 9 H -0.000300 -0.003161 0.007809 0.000833 -0.000057 - 10 H 0.000733 -0.004688 0.000833 0.007826 -0.000010 - 11 H -0.000000 0.000007 -0.000057 -0.000010 -0.002402 - Mulliken charges and spin densities: - 1 2 - 1 O -0.241144 0.051056 - 2 O -0.215583 0.394796 - 3 C -0.364744 0.619181 - 4 C -0.323212 -0.037601 - 5 H 0.238591 -0.022431 - 6 H 0.133579 -0.028934 - 7 H 0.132166 -0.026855 - 8 H 0.118350 0.040639 - 9 H 0.126822 0.007752 - 10 H 0.128242 0.004951 - 11 H 0.266933 -0.002556 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 O 0.025789 0.048500 - 2 O 0.023008 0.372365 - 3 C -0.098999 0.563393 - 4 C 0.050202 0.015742 - Electronic spatial extent (au): = 413.1815 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -1.1481 Y= 0.0584 Z= 1.8561 Tot= 2.1833 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -24.7784 YY= -26.9003 ZZ= -24.2815 - XY= -0.9630 XZ= 3.9446 YZ= -0.5161 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.5417 YY= -1.5802 ZZ= 1.0385 - XY= -0.9630 XZ= 3.9446 YZ= -0.5161 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 14.9727 YYY= 0.4634 ZZZ= 2.6178 XYY= 1.6896 - XXY= -1.8191 XXZ= 7.4521 XZZ= 6.9769 YZZ= -0.9628 - YYZ= 0.0757 XYZ= -0.9072 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -341.0737 YYYY= -112.5135 ZZZZ= -46.2256 XXXY= -2.8907 - XXXZ= 15.7510 YYYX= -4.3978 YYYZ= -4.4049 ZZZX= 6.4246 - ZZZY= -0.7797 XXYY= -80.7967 XXZZ= -60.7800 YYZZ= -26.6230 - XXYZ= -4.4684 YYXZ= 2.2461 ZZXY= -2.9802 - N-N= 1.284497624608D+02 E-N=-7.981355595451D+02 KE= 2.294595243995D+02 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 O(17) 0.00292 -1.77207 -0.63232 -0.59110 - 2 O(17) 0.10385 -62.95321 -22.46327 -20.99893 - 3 C(13) 0.17189 193.23926 68.95257 64.45768 - 4 C(13) -0.01266 -14.23109 -5.07801 -4.74698 - 5 H(1) -0.03028 -135.33182 -48.28976 -45.14184 - 6 H(1) -0.00552 -24.69120 -8.81044 -8.23610 - 7 H(1) -0.00506 -22.60545 -8.06619 -7.54036 - 8 H(1) 0.02066 92.33274 32.94662 30.79889 - 9 H(1) 0.00529 23.64524 8.43721 7.88720 - 10 H(1) 0.00235 10.51187 3.75090 3.50638 - 11 H(1) -0.00122 -5.44863 -1.94421 -1.81747 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.344657 -0.231772 -0.112885 - 2 Atom 1.556977 -0.957039 -0.599938 - 3 Atom 0.620269 -0.346597 -0.273673 - 4 Atom 0.022513 -0.005277 -0.017236 - 5 Atom 0.220304 -0.118047 -0.102258 - 6 Atom -0.005917 -0.042033 0.047950 - 7 Atom 0.002049 0.012196 -0.014245 - 8 Atom 0.006561 0.000245 -0.006806 - 9 Atom -0.004888 0.012687 -0.007799 - 10 Atom -0.002250 0.000333 0.001916 - 11 Atom -0.000848 -0.010617 0.011465 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom -0.061685 -0.162086 0.046347 - 2 Atom 0.153304 -0.992678 -0.063521 - 3 Atom 0.008505 -0.258693 -0.004374 - 4 Atom 0.014539 0.000121 0.002670 - 5 Atom -0.024555 -0.084817 0.004045 - 6 Atom 0.000477 -0.001421 0.014117 - 7 Atom -0.023335 0.005695 -0.039237 - 8 Atom 0.007767 -0.002408 0.001280 - 9 Atom 0.001590 -0.000649 -0.002528 - 10 Atom 0.004307 0.004425 0.008710 - 11 Atom -0.006626 0.011389 -0.004809 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.2478 17.930 6.398 5.981 0.0143 0.9508 -0.3094 - 1 O(17) Bbb -0.1568 11.348 4.049 3.785 0.3264 0.2881 0.9003 - Bcc 0.4046 -29.277 -10.447 -9.766 0.9451 -0.1139 -0.3062 - - Baa -0.9878 71.477 25.505 23.842 0.3504 0.1594 0.9229 - 2 O(17) Bbb -0.9659 69.895 24.940 23.314 -0.1104 0.9856 -0.1283 - Bcc 1.9537 -141.372 -50.445 -47.156 0.9301 0.0569 -0.3630 - - Baa -0.3476 -46.644 -16.644 -15.559 0.0990 0.9109 0.4005 - 3 C(13) Bbb -0.3422 -45.923 -16.386 -15.318 0.2399 -0.4125 0.8788 - Bcc 0.6898 92.567 33.030 30.877 0.9657 0.0090 -0.2593 - - Baa -0.0181 -2.434 -0.868 -0.812 0.1125 -0.3223 0.9399 - 4 C(13) Bbb -0.0106 -1.425 -0.509 -0.475 -0.3789 0.8606 0.3404 - Bcc 0.0288 3.859 1.377 1.287 0.9186 0.3944 0.0253 - - Baa -0.1241 -66.205 -23.623 -22.083 0.2456 0.4104 0.8782 - 5 H(1) Bbb -0.1189 -63.423 -22.631 -21.156 -0.0378 0.9093 -0.4144 - Bcc 0.2430 129.628 46.254 43.239 0.9686 -0.0686 -0.2388 - - Baa -0.0442 -23.588 -8.417 -7.868 -0.0179 0.9883 -0.1517 - 6 H(1) Bbb -0.0059 -3.167 -1.130 -1.056 0.9996 0.0213 0.0208 - Bcc 0.0501 26.755 9.547 8.924 -0.0238 0.1512 0.9882 - - Baa -0.0444 -23.700 -8.457 -7.905 0.2157 0.6147 0.7587 - 7 H(1) Bbb -0.0063 -3.379 -1.206 -1.127 0.8807 0.2131 -0.4231 - Bcc 0.0508 27.079 9.662 9.033 -0.4218 0.7594 -0.4954 - - Baa -0.0085 -4.547 -1.622 -1.517 0.3567 -0.4365 0.8260 - 8 H(1) Bbb -0.0034 -1.790 -0.639 -0.597 -0.4227 0.7130 0.5594 - Bcc 0.0119 6.337 2.261 2.114 0.8331 0.5486 -0.0698 - - Baa -0.0082 -4.360 -1.556 -1.454 0.1421 0.1084 0.9839 - 9 H(1) Bbb -0.0050 -2.655 -0.947 -0.886 0.9856 -0.1074 -0.1305 - Bcc 0.0131 7.014 2.503 2.340 0.0915 0.9883 -0.1221 - - Baa -0.0076 -4.073 -1.453 -1.359 -0.0612 0.7514 -0.6570 - 10 H(1) Bbb -0.0048 -2.576 -0.919 -0.859 0.9201 -0.2127 -0.3290 - Bcc 0.0125 6.649 2.372 2.218 0.3869 0.6246 0.6783 - - Baa -0.0140 -7.474 -2.667 -2.493 0.4845 0.8733 -0.0517 - 11 H(1) Bbb -0.0061 -3.261 -1.164 -1.088 0.7028 -0.4238 -0.5714 - Bcc 0.0201 10.735 3.830 3.581 0.5209 -0.2405 0.8191 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu May 23 12:24:30 2019, MaxMem= 671088640 cpu: 7.1 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l9999.exe) - - Test job not archived. - 1\1\GINC-C0085\FTS\UM062X\CC-pVTZ\C2H7O2(2)\HARMS.N\23-May-2019\0\\#p - m062x/cc-pVTZ opt=(ts,calcfc,noeigentest,maxcycles=900) freq scf=(maxc - ycle=900) IOP(7/33=1,2/16=3)\\Gaussian input prepared by ASE\\0,2\O,1. - 6333301258,-0.5270983204,-0.048325773\O,1.2432331548,0.7521193594,-0.4 - 211814423\C,-1.133378056,0.7098167608,0.3689630112\C,-1.566643478,-0.6 - 330225829,-0.1379959211\H,0.1288318141,0.8276958445,-0.0504300732\H,-1 - .0311022776,0.8037272219,1.4470077553\H,-1.6071927433,1.5750450693,-0. - 0863572434\H,-2.5774458276,-0.8710523773,0.2073701922\H,-0.900777338,- - 1.4183575169,0.2181380958\H,-1.570865652,-0.660526021,-1.2263830129\H, - 2.0833722778,-0.3817384374,0.7929764113\\Version=EM64L-G16RevA.03\Stat - e=2-A\HF=-230.6765832\S2=0.759761\S2-1=0.\S2A=0.750047\RMSD=3.816e-09\ - RMSF=3.449e-06\Dipole=-0.4010957,-0.0493127,0.7579682\Quadrupole=0.851 - 9725,-1.1743937,0.3224212,-0.9014476,2.8782447,-0.358604\PG=C01 [X(C2H - 7O2)]\\@ - - - I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS - ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. - - -- COLIN FLETCHER - Leave Link 9999 at Thu May 23 12:24:30 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - Job cpu time: 0 days 2 hours 5 minutes 45.6 seconds. - Elapsed time: 0 days 0 hours 8 minutes 1.7 seconds. - File lengths (MBytes): RWF= 1328 Int= 0 D2E= 0 Chk= 32 Scr= 32 - Normal termination of Gaussian 16 at Thu May 23 12:24:30 2019. - (Enter /shared/centos7/gaussian/g16/l1.exe) - Link1: Proceeding to internal job step number 2. - ---------------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk UM062X/CC-pVTZ Fr - eq - ---------------------------------------------------------------------- - 1/5=1,6=900,10=4,11=1,29=7,30=1,38=1,40=1/1,3; - 2/12=2,40=1/2; - 3/5=16,6=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,116=2,140=1/1,2,3; - 4/5=101/1; - 5/5=2,7=900,38=6,98=1/2; - 8/6=4,10=90,11=11/1; - 11/6=1,8=1,9=11,15=111,16=1/1,2,10; - 10/6=1/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/8=1,10=1,25=1/1,2,3,16; - 1/5=1,6=900,10=4,11=1,30=1/3; - 99//99; - Leave Link 1 at Thu May 23 12:24:30 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l101.exe) - Structure from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-34053.chk" - ------------------------------ - Gaussian input prepared by ASE - ------------------------------ - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. (old form). - O,0,1.6333301258,-0.5270983204,-0.048325773 - O,0,1.2432331548,0.7521193594,-0.4211814423 - C,0,-1.133378056,0.7098167608,0.3689630112 - C,0,-1.566643478,-0.6330225829,-0.1379959211 - H,0,0.1288318141,0.8276958445,-0.0504300732 - H,0,-1.0311022776,0.8037272219,1.4470077553 - H,0,-1.6071927433,1.5750450693,-0.0863572434 - H,0,-2.5774458276,-0.8710523773,0.2073701922 - H,0,-0.900777338,-1.4183575169,0.2181380958 - H,0,-1.570865652,-0.660526021,-1.2263830129 - H,0,2.0833722778,-0.3817384374,0.7929764113 - Recover connectivity data from disk. - ITRead= 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 11 NQM= 11 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 16 12 12 1 1 1 1 1 1 - AtmWgt= 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 0 1 1 1 1 1 1 - AtZEff= 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 11 - IAtWgt= 1 - AtmWgt= 1.0078250 - NucSpn= 1 - AtZEff= 1.0000000 - NQMom= 0.0000000 - NMagM= 2.7928460 - AtZNuc= 1.0000000 - Leave Link 101 at Thu May 23 12:24:31 2019, MaxMem= 671088640 cpu: 3.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! - ! R2 R(1,11) 0.9651 calculate D2E/DX2 analytically ! - ! R3 R(2,5) 1.1769 calculate D2E/DX2 analytically ! - ! R4 R(3,4) 1.4993 calculate D2E/DX2 analytically ! - ! R5 R(3,5) 1.3353 calculate D2E/DX2 analytically ! - ! R6 R(3,6) 1.0869 calculate D2E/DX2 analytically ! - ! R7 R(3,7) 1.0865 calculate D2E/DX2 analytically ! - ! R8 R(4,8) 1.0944 calculate D2E/DX2 analytically ! - ! R9 R(4,9) 1.0895 calculate D2E/DX2 analytically ! - ! R10 R(4,10) 1.0887 calculate D2E/DX2 analytically ! - ! A1 A(2,1,11) 103.0822 calculate D2E/DX2 analytically ! - ! A2 A(1,2,5) 103.9232 calculate D2E/DX2 analytically ! - ! A3 A(4,3,5) 104.2427 calculate D2E/DX2 analytically ! - ! A4 A(4,3,6) 116.0994 calculate D2E/DX2 analytically ! - ! A5 A(4,3,7) 116.4568 calculate D2E/DX2 analytically ! - ! A6 A(5,3,6) 102.4121 calculate D2E/DX2 analytically ! - ! A7 A(5,3,7) 102.1404 calculate D2E/DX2 analytically ! - ! A8 A(6,3,7) 112.8224 calculate D2E/DX2 analytically ! - ! A9 A(3,4,8) 110.7937 calculate D2E/DX2 analytically ! - ! A10 A(3,4,9) 111.0058 calculate D2E/DX2 analytically ! - ! A11 A(3,4,10) 111.2085 calculate D2E/DX2 analytically ! - ! A12 A(8,4,9) 107.7319 calculate D2E/DX2 analytically ! - ! A13 A(8,4,10) 107.8426 calculate D2E/DX2 analytically ! - ! A14 A(9,4,10) 108.1158 calculate D2E/DX2 analytically ! - ! A15 A(2,5,3) 171.2533 calculate D2E/DX2 analytically ! - ! D1 D(11,1,2,5) -96.2424 calculate D2E/DX2 analytically ! - ! D2 D(1,2,5,3) -20.8698 calculate D2E/DX2 analytically ! - ! D3 D(5,3,4,8) 176.1403 calculate D2E/DX2 analytically ! - ! D4 D(5,3,4,9) 56.4847 calculate D2E/DX2 analytically ! - ! D5 D(5,3,4,10) -63.9312 calculate D2E/DX2 analytically ! - ! D6 D(6,3,4,8) 64.3455 calculate D2E/DX2 analytically ! - ! D7 D(6,3,4,9) -55.3102 calculate D2E/DX2 analytically ! - ! D8 D(6,3,4,10) -175.7261 calculate D2E/DX2 analytically ! - ! D9 D(7,3,4,8) -72.2257 calculate D2E/DX2 analytically ! - ! D10 D(7,3,4,9) 168.1186 calculate D2E/DX2 analytically ! - ! D11 D(7,3,4,10) 47.7027 calculate D2E/DX2 analytically ! - ! D12 D(4,3,5,2) -25.0117 calculate D2E/DX2 analytically ! - ! D13 D(6,3,5,2) 96.3613 calculate D2E/DX2 analytically ! - ! D14 D(7,3,5,2) -146.6645 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 2 maximum allowed number of steps= 2. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:24:31 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.633330 -0.527098 -0.048326 - 2 8 0 1.243233 0.752119 -0.421181 - 3 6 0 -1.133378 0.709817 0.368963 - 4 6 0 -1.566643 -0.633023 -0.137996 - 5 1 0 0.128832 0.827696 -0.050430 - 6 1 0 -1.031102 0.803727 1.447008 - 7 1 0 -1.607193 1.575045 -0.086357 - 8 1 0 -2.577446 -0.871052 0.207370 - 9 1 0 -0.900777 -1.418358 0.218138 - 10 1 0 -1.570866 -0.660526 -1.226383 - 11 1 0 2.083372 -0.381738 0.792976 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.388379 0.000000 - 3 C 3.059210 2.504875 0.000000 - 4 C 3.202982 3.145508 1.499314 0.000000 - 5 H 2.024595 1.176885 1.335275 2.239643 0.000000 - 6 H 3.332614 2.943704 1.086950 2.205287 1.894292 - 7 H 3.862828 2.985673 1.086479 2.209044 1.890398 - 8 H 4.232531 4.198494 2.147229 1.094375 3.205643 - 9 H 2.699453 3.117127 2.146154 1.089477 2.485353 - 10 H 3.416503 3.250087 2.148107 1.088743 2.546889 - 11 H 0.965120 1.861625 3.423268 3.775244 2.448325 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.810530 0.000000 - 8 H 2.594757 2.647841 0.000000 - 9 H 2.542590 3.090663 1.763768 0.000000 - 10 H 3.095545 2.509732 1.764419 1.763510 0.000000 - 11 H 3.396033 4.268782 4.722879 3.210945 4.184374 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.07D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.569470 -0.639439 0.136029 - 2 8 0 1.253387 0.618895 -0.358218 - 3 6 0 -1.169987 0.715809 0.268093 - 4 6 0 -1.619369 -0.647585 -0.164522 - 5 1 0 0.120648 0.759429 -0.071494 - 6 1 0 -1.135434 0.890010 1.340436 - 7 1 0 -1.579761 1.557941 -0.282666 - 8 1 0 -2.658988 -0.824894 0.127731 - 9 1 0 -1.008548 -1.424099 0.294700 - 10 1 0 -1.552960 -0.759621 -1.245447 - 11 1 0 1.968317 -0.443755 0.992818 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8868114 3.6552559 3.1304150 - Leave Link 202 at Thu May 23 12:24:31 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 128.4497624608 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:24:31 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.08D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:24:31 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:24:31 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-34053.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - Leave Link 401 at Thu May 23 12:24:31 2019, MaxMem= 671088640 cpu: 5.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.676583197055 - DIIS: error= 6.83D-09 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.676583197055 IErMin= 1 ErrMin= 6.83D-09 - ErrMax= 6.83D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-14 BMatP= 3.51D-14 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=6.20D-10 MaxDP=1.92D-08 OVMax= 7.16D-08 - - SCF Done: E(UM062X) = -230.676583197 A.U. after 1 cycles - NFock= 1 Conv=0.62D-09 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294595250903D+02 PE=-7.981355602359D+02 EE= 2.095496894879D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 12:24:35 2019, MaxMem= 671088640 cpu: 57.2 elap: 4.1 - (Enter /shared/centos7/gaussian/g16/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 218 - NBasis= 218 NAE= 18 NBE= 17 NFC= 0 NFV= 0 - NROrb= 218 NOA= 18 NOB= 17 NVA= 200 NVB= 201 - - **** Warning!!: The largest alpha MO coefficient is 0.11924941D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.11915232D+02 - - Leave Link 801 at Thu May 23 12:24:35 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l1101.exe) - Using compressed storage, NAtomX= 11. - Will process 12 centers per pass. - Leave Link 1101 at Thu May 23 12:24:36 2019, MaxMem= 671088640 cpu: 5.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Thu May 23 12:24:36 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 11. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 671087712. - G2DrvN: will do 12 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Thu May 23 12:25:23 2019, MaxMem= 671088640 cpu: 943.8 elap: 47.2 - (Enter /shared/centos7/gaussian/g16/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=11111111111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - 3279 words used for storage of precomputed grid. - Keep R1 and R2 ints in memory in canonical form, NReq=591298472. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - MDV= 671088640 using IRadAn= 1. - Solving linear equations simultaneously, MaxMat= 0. - There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 33 vectors produced by pass 0 Test12= 1.95D-14 2.78D-09 XBig12= 6.81D+01 4.88D+00. - AX will form 33 AO Fock derivatives at one time. - 33 vectors produced by pass 1 Test12= 1.95D-14 2.78D-09 XBig12= 5.76D+00 3.58D-01. - 33 vectors produced by pass 2 Test12= 1.95D-14 2.78D-09 XBig12= 3.66D-01 1.79D-01. - 33 vectors produced by pass 3 Test12= 1.95D-14 2.78D-09 XBig12= 6.71D-03 1.12D-02. - 33 vectors produced by pass 4 Test12= 1.95D-14 2.78D-09 XBig12= 8.36D-05 1.05D-03. - 33 vectors produced by pass 5 Test12= 1.95D-14 2.78D-09 XBig12= 9.71D-07 1.00D-04. - 32 vectors produced by pass 6 Test12= 1.95D-14 2.78D-09 XBig12= 7.55D-09 1.07D-05. - 14 vectors produced by pass 7 Test12= 1.95D-14 2.78D-09 XBig12= 4.45D-11 8.02D-07. - 3 vectors produced by pass 8 Test12= 1.95D-14 2.78D-09 XBig12= 2.49D-13 7.47D-08. - 1 vectors produced by pass 9 Test12= 1.95D-14 2.78D-09 XBig12= 1.70D-15 5.67D-09. - InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 - Solved reduced A of dimension 248 with 36 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 45.85 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Thu May 23 12:26:40 2019, MaxMem= 671088640 cpu: 1517.0 elap: 76.8 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -19.68935 -19.68541 -10.55459 -10.53433 -1.26954 - Alpha occ. eigenvalues -- -0.98979 -0.86990 -0.71630 -0.62020 -0.58862 - Alpha occ. eigenvalues -- -0.53346 -0.51990 -0.48698 -0.45564 -0.42501 - Alpha occ. eigenvalues -- -0.40118 -0.37580 -0.29608 - Alpha virt. eigenvalues -- 0.05874 0.08516 0.10752 0.12851 0.14094 - Alpha virt. eigenvalues -- 0.15041 0.16836 0.22369 0.26337 0.28323 - Alpha virt. eigenvalues -- 0.29713 0.30389 0.32059 0.33403 0.44127 - Alpha virt. eigenvalues -- 0.46269 0.46607 0.48160 0.49603 0.51141 - Alpha virt. eigenvalues -- 0.52008 0.52684 0.56160 0.56339 0.57785 - Alpha virt. eigenvalues -- 0.59183 0.65330 0.66641 0.70190 0.71215 - Alpha virt. eigenvalues -- 0.72415 0.76663 0.78322 0.84646 0.86561 - Alpha virt. eigenvalues -- 0.87686 0.92770 0.96596 0.97322 1.00088 - Alpha virt. eigenvalues -- 1.07030 1.08573 1.09410 1.10829 1.12269 - Alpha virt. eigenvalues -- 1.14068 1.16114 1.17972 1.20123 1.22601 - Alpha virt. eigenvalues -- 1.25812 1.30819 1.31397 1.35978 1.36204 - Alpha virt. eigenvalues -- 1.41593 1.42613 1.44359 1.48930 1.53942 - Alpha virt. eigenvalues -- 1.54383 1.57375 1.61397 1.67075 1.77977 - Alpha virt. eigenvalues -- 1.78139 1.92383 1.93827 2.00215 2.09910 - Alpha virt. eigenvalues -- 2.17679 2.19181 2.23226 2.25998 2.31154 - Alpha virt. eigenvalues -- 2.32275 2.37342 2.40979 2.43110 2.50097 - Alpha virt. eigenvalues -- 2.55006 2.57564 2.61909 2.65880 2.74524 - Alpha virt. eigenvalues -- 2.75169 2.77604 2.81787 2.87260 2.88605 - Alpha virt. eigenvalues -- 2.89189 2.94006 2.94935 2.99422 3.04726 - Alpha virt. eigenvalues -- 3.06050 3.07570 3.08940 3.13971 3.14927 - Alpha virt. eigenvalues -- 3.22517 3.24523 3.25071 3.25658 3.30918 - Alpha virt. eigenvalues -- 3.32038 3.33286 3.38494 3.41155 3.44403 - Alpha virt. eigenvalues -- 3.44679 3.45977 3.47560 3.50413 3.51581 - Alpha virt. eigenvalues -- 3.56962 3.60984 3.65712 3.68818 3.71135 - Alpha virt. eigenvalues -- 3.72823 3.74731 3.76611 3.77637 3.81503 - Alpha virt. eigenvalues -- 3.83448 3.84825 3.88737 3.90066 3.91673 - Alpha virt. eigenvalues -- 3.95773 3.98539 3.99575 4.02595 4.04593 - Alpha virt. eigenvalues -- 4.05868 4.08470 4.09711 4.13689 4.17194 - Alpha virt. eigenvalues -- 4.19497 4.21965 4.25898 4.28558 4.38788 - Alpha virt. eigenvalues -- 4.40324 4.42003 4.47270 4.51093 4.58197 - Alpha virt. eigenvalues -- 4.71575 4.74398 4.76430 4.78146 4.79675 - Alpha virt. eigenvalues -- 4.86197 4.88078 4.92383 4.96219 5.05236 - Alpha virt. eigenvalues -- 5.08216 5.08552 5.13893 5.14973 5.17371 - Alpha virt. eigenvalues -- 5.18367 5.21900 5.29179 5.30143 5.35575 - Alpha virt. eigenvalues -- 5.40993 5.41376 5.56367 5.59819 5.72367 - Alpha virt. eigenvalues -- 5.76985 5.81010 5.84356 5.94938 6.08924 - Alpha virt. eigenvalues -- 6.16577 6.33009 6.35094 6.37812 6.48785 - Alpha virt. eigenvalues -- 6.55655 6.57771 6.60897 6.68003 6.76157 - Alpha virt. eigenvalues -- 6.84211 6.89655 7.13981 7.20166 7.44197 - Alpha virt. eigenvalues -- 7.58782 9.88810 11.17677 12.37557 13.41680 - Beta occ. eigenvalues -- -19.68771 -19.67576 -10.54942 -10.53455 -1.25261 - Beta occ. eigenvalues -- -0.96496 -0.85647 -0.70059 -0.60628 -0.55388 - Beta occ. eigenvalues -- -0.52477 -0.50306 -0.46675 -0.44766 -0.42081 - Beta occ. eigenvalues -- -0.36450 -0.35647 - Beta virt. eigenvalues -- -0.07745 0.05920 0.08488 0.10736 0.12955 - Beta virt. eigenvalues -- 0.14224 0.15450 0.17069 0.22748 0.26854 - Beta virt. eigenvalues -- 0.28304 0.29739 0.30580 0.32602 0.33807 - Beta virt. eigenvalues -- 0.44319 0.46862 0.47275 0.49124 0.50185 - Beta virt. eigenvalues -- 0.52132 0.52866 0.53627 0.56529 0.57068 - Beta virt. eigenvalues -- 0.58003 0.59683 0.65627 0.66785 0.70547 - Beta virt. eigenvalues -- 0.71432 0.72910 0.76739 0.78423 0.84743 - Beta virt. eigenvalues -- 0.86615 0.87811 0.92894 0.96663 0.97481 - Beta virt. eigenvalues -- 1.00588 1.07358 1.08708 1.09600 1.10995 - Beta virt. eigenvalues -- 1.12543 1.14666 1.16879 1.18137 1.20330 - Beta virt. eigenvalues -- 1.22895 1.25999 1.31440 1.31764 1.35856 - Beta virt. eigenvalues -- 1.36872 1.41814 1.43035 1.44686 1.49283 - Beta virt. eigenvalues -- 1.54205 1.54744 1.58000 1.62075 1.67999 - Beta virt. eigenvalues -- 1.78395 1.80396 1.92814 1.94715 2.00446 - Beta virt. eigenvalues -- 2.10982 2.17837 2.19729 2.23522 2.26816 - Beta virt. eigenvalues -- 2.31550 2.33231 2.38134 2.41799 2.43188 - Beta virt. eigenvalues -- 2.50814 2.56195 2.58637 2.63273 2.65951 - Beta virt. eigenvalues -- 2.75324 2.76098 2.78717 2.82465 2.87736 - Beta virt. eigenvalues -- 2.89739 2.90137 2.95627 2.96885 3.00192 - Beta virt. eigenvalues -- 3.05886 3.06661 3.09110 3.09462 3.15301 - Beta virt. eigenvalues -- 3.16838 3.22662 3.25228 3.26083 3.27247 - Beta virt. eigenvalues -- 3.30847 3.32518 3.33808 3.39243 3.41066 - Beta virt. eigenvalues -- 3.44944 3.45475 3.46539 3.48475 3.50862 - Beta virt. eigenvalues -- 3.51744 3.57284 3.61887 3.66048 3.69121 - Beta virt. eigenvalues -- 3.71655 3.73472 3.75029 3.77127 3.78242 - Beta virt. eigenvalues -- 3.81966 3.83274 3.85209 3.89045 3.90305 - Beta virt. eigenvalues -- 3.92118 3.96341 3.98970 4.00032 4.03314 - Beta virt. eigenvalues -- 4.04858 4.05988 4.09209 4.10381 4.14138 - Beta virt. eigenvalues -- 4.17967 4.19623 4.22276 4.26478 4.29385 - Beta virt. eigenvalues -- 4.39302 4.41167 4.42554 4.48206 4.52573 - Beta virt. eigenvalues -- 4.59038 4.72747 4.75127 4.77959 4.78768 - Beta virt. eigenvalues -- 4.79978 4.86698 4.88938 4.93967 4.97204 - Beta virt. eigenvalues -- 5.05875 5.09179 5.09738 5.14009 5.16656 - Beta virt. eigenvalues -- 5.18158 5.19360 5.22883 5.29367 5.30275 - Beta virt. eigenvalues -- 5.37458 5.42661 5.43870 5.57895 5.63970 - Beta virt. eigenvalues -- 5.76001 5.76783 5.81269 5.85582 5.95289 - Beta virt. eigenvalues -- 6.10249 6.17118 6.33622 6.35753 6.37853 - Beta virt. eigenvalues -- 6.49699 6.57255 6.59188 6.62105 6.68487 - Beta virt. eigenvalues -- 6.78564 6.84552 6.90767 7.14081 7.21033 - Beta virt. eigenvalues -- 7.44427 7.59072 9.89811 11.17887 12.38638 - Beta virt. eigenvalues -- 13.41894 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 7.896101 0.052898 0.008189 -0.010416 -0.027860 -0.000481 - 2 O 0.052898 8.085675 -0.082928 0.002505 0.189065 0.000128 - 3 C 0.008189 -0.082928 5.258105 0.281367 0.238277 0.388703 - 4 C -0.010416 0.002505 0.281367 4.949583 -0.011734 -0.042138 - 5 H -0.027860 0.189065 0.238277 -0.011734 0.401785 -0.012938 - 6 H -0.000481 0.000128 0.388703 -0.042138 -0.012938 0.568213 - 7 H 0.001073 0.000005 0.386737 -0.033410 -0.008954 -0.033637 - 8 H 0.000056 -0.000042 -0.037290 0.392632 0.003335 -0.004011 - 9 H 0.016386 -0.003336 -0.039500 0.395482 -0.003762 -0.005202 - 10 H -0.001247 0.003361 -0.035852 0.399228 -0.003739 0.006969 - 11 H 0.306444 -0.031747 -0.001066 0.000113 -0.002066 0.000816 - 7 8 9 10 11 - 1 O 0.001073 0.000056 0.016386 -0.001247 0.306444 - 2 O 0.000005 -0.000042 -0.003336 0.003361 -0.031747 - 3 C 0.386737 -0.037290 -0.039500 -0.035852 -0.001066 - 4 C -0.033410 0.392632 0.395482 0.399228 0.000113 - 5 H -0.008954 0.003335 -0.003762 -0.003739 -0.002066 - 6 H -0.033637 -0.004011 -0.005202 0.006969 0.000816 - 7 H 0.557852 -0.003468 0.007294 -0.005630 -0.000027 - 8 H -0.003468 0.597648 -0.034983 -0.032202 -0.000026 - 9 H 0.007294 -0.034983 0.575522 -0.033706 -0.001016 - 10 H -0.005630 -0.032202 -0.033706 0.574418 0.000157 - 11 H -0.000027 -0.000026 -0.001016 0.000157 0.461483 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 O 0.077059 -0.047469 0.017691 -0.004107 0.010536 -0.001252 - 2 O -0.047469 0.571598 -0.102548 0.011044 -0.045319 0.004759 - 3 C 0.017691 -0.102548 0.716137 -0.043785 0.069091 -0.010262 - 4 C -0.004107 0.011044 -0.043785 -0.024546 -0.005579 0.006586 - 5 H 0.010536 -0.045319 0.069091 -0.005579 -0.051586 -0.001616 - 6 H -0.001252 0.004759 -0.010262 0.006586 -0.001616 -0.030158 - 7 H -0.000269 0.002226 -0.002361 0.003628 0.000786 0.004989 - 8 H 0.000356 -0.000850 -0.015798 0.008188 0.000755 -0.002416 - 9 H -0.001738 0.000983 -0.003871 0.006022 0.000861 0.000371 - 10 H -0.000416 0.001254 -0.005159 0.005002 -0.000576 0.000151 - 11 H 0.000664 -0.000881 0.000046 -0.000053 0.000215 -0.000085 - 7 8 9 10 11 - 1 O -0.000269 0.000356 -0.001738 -0.000416 0.000664 - 2 O 0.002226 -0.000850 0.000983 0.001254 -0.000881 - 3 C -0.002361 -0.015798 -0.003871 -0.005159 0.000046 - 4 C 0.003628 0.008188 0.006022 0.005002 -0.000053 - 5 H 0.000786 0.000755 0.000861 -0.000576 0.000215 - 6 H 0.004989 -0.002416 0.000371 0.000151 -0.000085 - 7 H -0.034964 -0.001323 -0.000300 0.000733 -0.000000 - 8 H -0.001323 0.059568 -0.003161 -0.004688 0.000007 - 9 H -0.000300 -0.003161 0.007809 0.000833 -0.000057 - 10 H 0.000733 -0.004688 0.000833 0.007826 -0.000010 - 11 H -0.000000 0.000007 -0.000057 -0.000010 -0.002402 - Mulliken charges and spin densities: - 1 2 - 1 O -0.241144 0.051056 - 2 O -0.215583 0.394796 - 3 C -0.364744 0.619181 - 4 C -0.323212 -0.037601 - 5 H 0.238591 -0.022431 - 6 H 0.133579 -0.028934 - 7 H 0.132166 -0.026855 - 8 H 0.118350 0.040639 - 9 H 0.126822 0.007752 - 10 H 0.128242 0.004951 - 11 H 0.266933 -0.002556 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 O 0.025789 0.048500 - 2 O 0.023008 0.372365 - 3 C -0.098999 0.563393 - 4 C 0.050202 0.015742 - APT charges: - 1 - 1 O -0.345749 - 2 O 0.137769 - 3 C 0.387211 - 4 C -0.088886 - 5 H -0.297803 - 6 H -0.054055 - 7 H -0.040873 - 8 H 0.013959 - 9 H 0.023776 - 10 H 0.008405 - 11 H 0.256245 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.089504 - 2 O -0.160034 - 3 C 0.292283 - 4 C -0.042746 - Electronic spatial extent (au): = 413.1815 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -1.1481 Y= 0.0584 Z= 1.8561 Tot= 2.1833 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -24.7784 YY= -26.9003 ZZ= -24.2815 - XY= -0.9630 XZ= 3.9446 YZ= -0.5161 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.5417 YY= -1.5802 ZZ= 1.0385 - XY= -0.9630 XZ= 3.9446 YZ= -0.5161 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 14.9727 YYY= 0.4634 ZZZ= 2.6178 XYY= 1.6896 - XXY= -1.8191 XXZ= 7.4521 XZZ= 6.9769 YZZ= -0.9628 - YYZ= 0.0757 XYZ= -0.9072 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -341.0737 YYYY= -112.5135 ZZZZ= -46.2256 XXXY= -2.8907 - XXXZ= 15.7510 YYYX= -4.3978 YYYZ= -4.4049 ZZZX= 6.4246 - ZZZY= -0.7797 XXYY= -80.7967 XXZZ= -60.7800 YYZZ= -26.6230 - XXYZ= -4.4684 YYXZ= 2.2461 ZZXY= -2.9802 - N-N= 1.284497624608D+02 E-N=-7.981355613319D+02 KE= 2.294595250903D+02 - Exact polarizability: 63.864 -3.792 39.371 -0.892 -0.538 34.327 - Approx polarizability: 62.307 -4.434 45.781 -1.922 -2.073 40.770 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 O(17) 0.00292 -1.77206 -0.63232 -0.59110 - 2 O(17) 0.10385 -62.95320 -22.46327 -20.99893 - 3 C(13) 0.17189 193.23929 68.95258 64.45769 - 4 C(13) -0.01266 -14.23110 -5.07801 -4.74698 - 5 H(1) -0.03028 -135.33182 -48.28976 -45.14184 - 6 H(1) -0.00552 -24.69119 -8.81043 -8.23609 - 7 H(1) -0.00506 -22.60547 -8.06620 -7.54037 - 8 H(1) 0.02066 92.33275 32.94662 30.79889 - 9 H(1) 0.00529 23.64522 8.43720 7.88720 - 10 H(1) 0.00235 10.51189 3.75090 3.50639 - 11 H(1) -0.00122 -5.44863 -1.94421 -1.81747 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.344657 -0.231772 -0.112885 - 2 Atom 1.556977 -0.957039 -0.599938 - 3 Atom 0.620270 -0.346597 -0.273673 - 4 Atom 0.022513 -0.005277 -0.017236 - 5 Atom 0.220304 -0.118047 -0.102258 - 6 Atom -0.005917 -0.042033 0.047950 - 7 Atom 0.002049 0.012196 -0.014245 - 8 Atom 0.006561 0.000245 -0.006806 - 9 Atom -0.004888 0.012687 -0.007799 - 10 Atom -0.002250 0.000333 0.001916 - 11 Atom -0.000848 -0.010617 0.011465 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom -0.061685 -0.162086 0.046347 - 2 Atom 0.153304 -0.992678 -0.063521 - 3 Atom 0.008505 -0.258693 -0.004374 - 4 Atom 0.014539 0.000121 0.002670 - 5 Atom -0.024555 -0.084817 0.004045 - 6 Atom 0.000477 -0.001421 0.014117 - 7 Atom -0.023335 0.005695 -0.039237 - 8 Atom 0.007767 -0.002408 0.001280 - 9 Atom 0.001590 -0.000649 -0.002528 - 10 Atom 0.004307 0.004425 0.008710 - 11 Atom -0.006626 0.011389 -0.004809 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.2478 17.930 6.398 5.981 0.0143 0.9508 -0.3094 - 1 O(17) Bbb -0.1568 11.348 4.049 3.785 0.3264 0.2881 0.9003 - Bcc 0.4046 -29.277 -10.447 -9.766 0.9451 -0.1139 -0.3062 - - Baa -0.9878 71.477 25.505 23.842 0.3504 0.1594 0.9229 - 2 O(17) Bbb -0.9659 69.895 24.940 23.314 -0.1104 0.9856 -0.1283 - Bcc 1.9537 -141.372 -50.445 -47.156 0.9301 0.0569 -0.3630 - - Baa -0.3476 -46.644 -16.644 -15.559 0.0990 0.9109 0.4005 - 3 C(13) Bbb -0.3422 -45.923 -16.386 -15.318 0.2399 -0.4125 0.8788 - Bcc 0.6898 92.567 33.030 30.877 0.9657 0.0090 -0.2593 - - Baa -0.0181 -2.434 -0.868 -0.812 0.1125 -0.3223 0.9399 - 4 C(13) Bbb -0.0106 -1.425 -0.509 -0.475 -0.3789 0.8606 0.3404 - Bcc 0.0288 3.859 1.377 1.287 0.9186 0.3944 0.0253 - - Baa -0.1241 -66.205 -23.623 -22.083 0.2456 0.4104 0.8782 - 5 H(1) Bbb -0.1189 -63.423 -22.631 -21.156 -0.0378 0.9093 -0.4144 - Bcc 0.2430 129.628 46.254 43.239 0.9686 -0.0686 -0.2388 - - Baa -0.0442 -23.588 -8.417 -7.868 -0.0179 0.9883 -0.1517 - 6 H(1) Bbb -0.0059 -3.167 -1.130 -1.056 0.9996 0.0213 0.0208 - Bcc 0.0501 26.755 9.547 8.924 -0.0238 0.1512 0.9882 - - Baa -0.0444 -23.700 -8.457 -7.905 0.2157 0.6147 0.7587 - 7 H(1) Bbb -0.0063 -3.379 -1.206 -1.127 0.8807 0.2131 -0.4231 - Bcc 0.0508 27.079 9.662 9.033 -0.4218 0.7594 -0.4954 - - Baa -0.0085 -4.547 -1.622 -1.517 0.3567 -0.4365 0.8260 - 8 H(1) Bbb -0.0034 -1.790 -0.639 -0.597 -0.4227 0.7130 0.5594 - Bcc 0.0119 6.337 2.261 2.114 0.8331 0.5486 -0.0698 - - Baa -0.0082 -4.360 -1.556 -1.454 0.1421 0.1084 0.9839 - 9 H(1) Bbb -0.0050 -2.655 -0.947 -0.886 0.9856 -0.1074 -0.1305 - Bcc 0.0131 7.014 2.503 2.340 0.0915 0.9883 -0.1221 - - Baa -0.0076 -4.073 -1.453 -1.359 -0.0612 0.7514 -0.6570 - 10 H(1) Bbb -0.0048 -2.576 -0.919 -0.859 0.9201 -0.2127 -0.3290 - Bcc 0.0125 6.649 2.372 2.218 0.3869 0.6246 0.6783 - - Baa -0.0140 -7.474 -2.667 -2.493 0.4845 0.8733 -0.0517 - 11 H(1) Bbb -0.0061 -3.261 -1.164 -1.088 0.7028 -0.4238 -0.5714 - Bcc 0.0201 10.735 3.830 3.581 0.5209 -0.2405 0.8191 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu May 23 12:26:40 2019, MaxMem= 671088640 cpu: 6.9 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral second derivatives. - Leave Link 701 at Thu May 23 12:26:41 2019, MaxMem= 671088640 cpu: 6.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:26:41 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:27:43 2019, MaxMem= 671088640 cpu: 1243.7 elap: 62.2 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-4.51705326D-01 2.29803504D-02 7.30246457D-01 - Polarizability= 6.38637447D+01-3.79155580D+00 3.93714034D+01 - -8.92358949D-01-5.38250818D-01 3.43267027D+01 - Full mass-weighted force constant matrix: - Low frequencies ----1864.1880 -17.7856 -10.1101 -4.4837 0.0003 0.0009 - Low frequencies --- 0.0010 27.4910 130.5505 - ****** 1 imaginary frequencies (negative Signs) ****** - Diagonal vibrational polarizability: - 63.0830734 160.3256540 4.3420688 - Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering - activities (A**4/AMU), depolarization ratios for plane and unpolarized - incident light, reduced masses (AMU), force constants (mDyne/A), - and normal coordinates: - 1 2 3 - A A A - Frequencies -- -1864.1879 27.2644 130.5444 - Red. masses -- 1.1000 2.4247 3.6375 - Frc consts -- 2.2522 0.0011 0.0365 - IR Inten -- 1452.8743 5.0944 1.5710 - Atom AN X Y Z X Y Z X Y Z - 1 8 0.00 -0.02 0.01 0.05 0.07 0.17 0.29 0.03 -0.04 - 2 8 -0.04 0.03 -0.00 -0.04 -0.08 -0.16 0.04 0.01 0.08 - 3 6 -0.06 -0.01 0.02 0.04 -0.05 0.11 -0.04 -0.06 -0.06 - 4 6 0.01 0.00 -0.00 -0.06 0.05 -0.11 -0.32 0.01 0.02 - 5 1 0.95 -0.11 -0.24 -0.01 -0.04 -0.07 0.00 -0.22 0.00 - 6 1 0.11 0.00 -0.00 0.24 -0.30 0.14 -0.06 0.01 -0.07 - 7 1 0.11 0.02 -0.05 -0.03 0.08 0.37 0.15 -0.01 -0.13 - 8 1 -0.00 0.02 0.01 0.01 -0.03 0.10 -0.38 0.29 -0.02 - 9 1 -0.00 0.00 0.00 0.06 -0.05 -0.45 -0.54 -0.10 0.13 - 10 1 -0.00 0.00 -0.00 -0.33 0.31 -0.16 -0.30 -0.10 0.03 - 11 1 0.02 0.00 -0.01 0.13 0.32 0.07 0.21 0.03 -0.00 - 4 5 6 - A A A - Frequencies -- 143.2302 241.3040 412.1091 - Red. masses -- 1.2406 2.1073 1.2284 - Frc consts -- 0.0150 0.0723 0.1229 - IR Inten -- 4.2410 8.9166 98.8440 - Atom AN X Y Z X Y Z X Y Z - 1 8 0.03 0.01 0.02 0.14 -0.05 -0.01 -0.09 0.00 0.03 - 2 8 -0.06 -0.04 -0.06 -0.11 -0.09 0.03 0.03 0.03 0.02 - 3 6 -0.01 0.01 0.08 -0.14 0.11 0.00 0.04 -0.03 -0.02 - 4 6 0.04 0.02 -0.02 0.08 0.05 -0.02 -0.02 -0.02 -0.01 - 5 1 -0.01 -0.00 0.13 -0.06 -0.04 0.26 0.03 0.04 0.10 - 6 1 -0.13 -0.02 0.08 -0.43 0.21 -0.00 -0.06 -0.01 -0.02 - 7 1 0.04 0.02 0.05 0.02 0.05 -0.20 0.10 -0.04 -0.08 - 8 1 -0.14 0.18 -0.55 0.19 -0.26 0.19 -0.02 0.05 0.06 - 9 1 -0.29 -0.02 0.34 0.38 0.16 -0.21 -0.05 -0.05 -0.02 - 10 1 0.57 -0.07 0.02 -0.10 0.16 -0.04 -0.10 -0.03 -0.01 - 11 1 0.18 0.09 -0.08 0.39 0.02 -0.15 0.86 0.06 -0.43 - 7 8 9 - A A A - Frequencies -- 535.9845 577.1240 824.7323 - Red. masses -- 1.3793 2.8262 1.0479 - Frc consts -- 0.2335 0.5546 0.4199 - IR Inten -- 4.4746 4.6085 6.5983 - Atom AN X Y Z X Y Z X Y Z - 1 8 -0.02 0.03 -0.01 -0.04 -0.00 0.02 -0.00 0.00 0.00 - 2 8 -0.08 0.01 -0.01 0.26 0.02 -0.12 0.00 -0.00 0.01 - 3 6 0.14 -0.06 0.03 -0.18 -0.00 0.12 0.00 -0.01 0.04 - 4 6 0.00 -0.00 -0.01 -0.06 -0.03 -0.00 -0.00 -0.02 0.04 - 5 1 0.09 -0.05 0.32 0.17 0.18 0.26 -0.08 -0.08 -0.21 - 6 1 -0.40 0.16 0.01 -0.78 0.12 0.12 0.24 0.49 -0.06 - 7 1 0.63 -0.08 -0.37 -0.00 -0.10 -0.15 -0.15 -0.28 -0.28 - 8 1 0.01 0.10 0.09 -0.04 -0.16 -0.03 -0.07 -0.06 -0.24 - 9 1 -0.06 -0.12 -0.11 0.00 -0.04 -0.08 -0.07 -0.26 -0.29 - 10 1 -0.11 0.07 -0.02 -0.02 0.10 -0.01 0.10 0.48 -0.01 - 11 1 -0.25 0.03 0.10 -0.13 -0.03 0.07 0.04 0.00 -0.02 - 10 11 12 - A A A - Frequencies -- 872.9662 1050.9130 1078.4116 - Red. masses -- 1.1129 2.4114 10.0678 - Frc consts -- 0.4997 1.5691 6.8985 - IR Inten -- 23.8637 4.8682 25.8965 - Atom AN X Y Z X Y Z X Y Z - 1 8 0.02 -0.02 0.00 0.01 -0.00 -0.00 -0.13 0.51 -0.18 - 2 8 -0.02 -0.00 -0.00 -0.02 -0.01 -0.00 0.12 -0.49 0.19 - 3 6 0.01 -0.01 -0.02 0.07 0.24 0.04 -0.07 0.01 0.02 - 4 6 0.08 0.01 -0.00 -0.06 -0.24 -0.06 0.05 -0.00 -0.01 - 5 1 0.13 0.22 0.14 0.21 0.35 0.43 0.43 -0.11 -0.12 - 6 1 -0.23 -0.03 -0.00 0.24 0.29 0.04 0.09 -0.02 0.01 - 7 1 -0.53 -0.24 0.03 -0.05 0.27 0.17 0.04 0.02 -0.03 - 8 1 0.02 0.55 0.15 -0.08 -0.16 -0.09 0.03 0.20 0.07 - 9 1 -0.25 -0.25 -0.04 -0.13 -0.33 -0.14 -0.15 -0.15 0.02 - 10 1 -0.23 0.01 -0.02 -0.12 -0.26 -0.07 -0.15 -0.08 -0.02 - 11 1 -0.03 -0.00 0.02 -0.04 -0.02 0.02 0.04 -0.20 -0.09 - 13 14 15 - A A A - Frequencies -- 1111.9945 1196.7333 1225.7275 - Red. masses -- 1.2816 1.4312 1.3723 - Frc consts -- 0.9337 1.2077 1.2148 - IR Inten -- 12.6771 4.0333 2.0217 - Atom AN X Y Z X Y Z X Y Z - 1 8 0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 - 2 8 -0.01 -0.02 -0.01 0.02 0.02 -0.02 0.00 -0.00 -0.00 - 3 6 0.02 -0.07 -0.09 -0.17 -0.04 -0.01 0.00 -0.05 0.10 - 4 6 -0.06 0.06 0.06 0.09 -0.01 0.01 -0.03 0.05 -0.13 - 5 1 0.27 0.37 0.65 -0.18 0.06 0.39 -0.01 0.11 0.12 - 6 1 0.20 -0.10 -0.08 0.57 -0.01 -0.05 0.32 0.45 0.01 - 7 1 -0.21 -0.11 0.03 0.45 0.19 -0.11 -0.16 -0.35 -0.23 - 8 1 -0.06 -0.26 -0.14 0.03 0.34 0.04 0.10 -0.05 0.25 - 9 1 0.16 0.16 -0.05 -0.13 -0.16 0.02 0.02 0.32 0.26 - 10 1 0.18 0.23 0.05 -0.17 0.09 -0.02 -0.03 -0.43 -0.07 - 11 1 -0.04 -0.04 0.03 -0.01 -0.03 0.02 -0.00 -0.02 0.01 - 16 17 18 - A A A - Frequencies -- 1399.4529 1416.5575 1458.7184 - Red. masses -- 1.2023 1.1138 1.0382 - Frc consts -- 1.3873 1.3168 1.3016 - IR Inten -- 3.6485 51.7909 6.2598 - Atom AN X Y Z X Y Z X Y Z - 1 8 0.00 0.01 0.00 -0.01 -0.04 -0.04 0.02 -0.00 0.00 - 2 8 -0.00 -0.00 -0.00 0.02 -0.02 0.05 -0.02 -0.02 0.01 - 3 6 0.00 -0.02 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.03 - 4 6 -0.05 -0.12 -0.03 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 - 5 1 0.01 0.01 -0.03 0.01 0.17 -0.04 -0.06 0.81 -0.40 - 6 1 -0.04 0.16 -0.02 0.01 0.01 -0.00 0.00 -0.21 0.05 - 7 1 0.01 0.09 0.13 0.05 0.01 -0.01 0.21 -0.05 -0.23 - 8 1 -0.07 0.55 0.24 -0.00 0.02 0.02 -0.01 -0.01 0.01 - 9 1 0.39 0.35 0.14 0.01 0.02 0.03 0.01 -0.00 -0.01 - 10 1 0.30 0.41 -0.05 0.01 0.05 -0.01 0.03 0.03 0.01 - 11 1 0.01 -0.07 0.01 -0.18 0.94 -0.20 0.05 -0.16 0.03 - 19 20 21 - A A A - Frequencies -- 1467.9964 1480.5993 1494.2661 - Red. masses -- 1.1602 1.0368 1.0573 - Frc consts -- 1.4730 1.3391 1.3909 - IR Inten -- 0.6791 7.7072 5.4285 - Atom AN X Y Z X Y Z X Y Z - 1 8 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 - 2 8 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 - 3 6 -0.01 -0.10 -0.04 -0.01 0.02 -0.02 0.02 0.01 -0.01 - 4 6 0.02 0.03 0.00 -0.02 0.01 -0.03 0.03 -0.04 -0.03 - 5 1 0.01 0.26 -0.12 -0.00 -0.04 0.03 0.02 -0.01 -0.00 - 6 1 -0.17 0.60 -0.13 0.03 -0.10 -0.00 -0.03 -0.06 0.01 - 7 1 0.10 0.35 0.55 -0.00 0.02 -0.03 -0.03 -0.02 -0.02 - 8 1 0.05 -0.12 0.02 0.20 -0.19 0.62 0.06 -0.29 -0.03 - 9 1 -0.15 -0.10 0.02 -0.38 -0.26 0.01 -0.26 0.14 0.63 - 10 1 -0.04 -0.03 0.01 0.53 0.17 -0.00 -0.39 0.51 -0.10 - 11 1 0.02 -0.06 0.01 0.00 -0.00 -0.00 0.00 -0.03 0.01 - 22 23 24 - A A A - Frequencies -- 3040.3141 3105.6099 3115.4154 - Red. masses -- 1.0455 1.0643 1.0763 - Frc consts -- 5.6941 6.0479 6.1548 - IR Inten -- 10.2480 3.8650 15.0120 - Atom AN X Y Z X Y Z X Y Z - 1 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 - 2 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 - 3 6 -0.00 -0.00 -0.00 0.01 -0.04 -0.03 0.01 -0.03 -0.02 - 4 6 -0.05 -0.03 0.00 -0.04 0.02 0.02 0.06 -0.03 -0.02 - 5 1 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 - 6 1 0.00 -0.00 0.01 0.03 0.09 0.59 0.02 0.06 0.43 - 7 1 -0.00 0.01 -0.01 -0.21 0.43 -0.29 -0.14 0.30 -0.21 - 8 1 0.82 0.13 -0.24 0.25 0.05 -0.07 -0.37 -0.07 0.10 - 9 1 -0.21 0.25 -0.15 0.21 -0.28 0.17 -0.31 0.40 -0.25 - 10 1 -0.03 0.03 0.34 0.01 -0.03 -0.32 -0.01 0.03 0.42 - 11 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 - 25 26 27 - A A A - Frequencies -- 3144.2655 3192.6933 3811.9014 - Red. masses -- 1.1027 1.1116 1.0684 - Frc consts -- 6.4233 6.6760 9.1464 - IR Inten -- 5.8446 14.1202 60.9699 - Atom AN X Y Z X Y Z X Y Z - 1 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.06 - 2 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 - 3 6 0.01 -0.01 0.02 -0.02 0.04 -0.08 -0.00 -0.00 0.00 - 4 6 -0.02 0.03 -0.08 -0.01 0.01 -0.02 0.00 -0.00 -0.00 - 5 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 - 6 1 0.00 -0.02 -0.13 0.02 0.11 0.65 0.00 0.00 -0.00 - 7 1 -0.07 0.13 -0.09 0.27 -0.55 0.36 0.00 0.00 -0.00 - 8 1 -0.05 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 - 9 1 0.35 -0.43 0.25 0.08 -0.10 0.06 -0.00 0.00 -0.00 - 10 1 -0.05 0.08 0.75 -0.01 0.02 0.17 -0.00 -0.00 0.00 - 11 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.41 0.22 0.88 - - ------------------- - - Thermochemistry - - ------------------- - Temperature 298.150 Kelvin. Pressure 1.00000 Atm. - Atom 1 has atomic number 8 and mass 15.99491 - Atom 2 has atomic number 8 and mass 15.99491 - Atom 3 has atomic number 6 and mass 12.00000 - Atom 4 has atomic number 6 and mass 12.00000 - Atom 5 has atomic number 1 and mass 1.00783 - Atom 6 has atomic number 1 and mass 1.00783 - Atom 7 has atomic number 1 and mass 1.00783 - Atom 8 has atomic number 1 and mass 1.00783 - Atom 9 has atomic number 1 and mass 1.00783 - Atom 10 has atomic number 1 and mass 1.00783 - Atom 11 has atomic number 1 and mass 1.00783 - Molecular mass: 63.04460 amu. - Principal axes and moments of inertia in atomic units: - 1 2 3 - Eigenvalues -- 140.04560 493.73867 576.51819 - X 0.99984 0.00518 0.01686 - Y -0.00567 0.99956 0.02922 - Z -0.01670 -0.02931 0.99943 - This molecule is an asymmetric top. - Rotational symmetry number 1. - Rotational temperatures (Kelvin) 0.61847 0.17542 0.15024 - Rotational constants (GHZ): 12.88681 3.65526 3.13042 - 1 imaginary frequencies ignored. - Zero-point vibrational energy 224639.7 (Joules/Mol) - 53.69018 (Kcal/Mol) - Warning -- explicit consideration of 7 degrees of freedom as - vibrations may cause significant error - Vibrational temperatures: 39.23 187.82 206.08 347.18 592.93 - (Kelvin) 771.16 830.35 1186.61 1256.00 1512.03 - 1551.59 1599.91 1721.83 1763.55 2013.50 - 2038.11 2098.77 2112.12 2130.25 2149.92 - 4374.33 4468.28 4482.39 4523.90 4593.57 - 5484.48 - - Zero-point correction= 0.085561 (Hartree/Particle) - Thermal correction to Energy= 0.092059 - Thermal correction to Enthalpy= 0.093003 - Thermal correction to Gibbs Free Energy= 0.054460 - Sum of electronic and zero-point Energies= -230.591022 - Sum of electronic and thermal Energies= -230.584524 - Sum of electronic and thermal Enthalpies= -230.583580 - Sum of electronic and thermal Free Energies= -230.622123 - - E (Thermal) CV S - KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin - Total 57.768 20.222 81.120 - Electronic 0.000 0.000 1.377 - Translational 0.889 2.981 38.343 - Rotational 0.889 2.981 25.192 - Vibrational 55.990 14.261 16.208 - Vibration 1 0.593 1.984 6.019 - Vibration 2 0.612 1.923 2.938 - Vibration 3 0.616 1.910 2.760 - Vibration 4 0.658 1.777 1.793 - Vibration 5 0.776 1.444 0.919 - Vibration 6 0.891 1.170 0.574 - Vibration 7 0.934 1.081 0.491 - Q Log10(Q) Ln(Q) - Total Bot 0.891281D-25 -25.049986 -57.679723 - Total V=0 0.201927D+15 14.305194 32.938926 - Vib (Bot) 0.316901D-37 -37.499077 -86.344815 - Vib (Bot) 1 0.759507D+01 0.880532 2.027499 - Vib (Bot) 2 0.156144D+01 0.193525 0.445608 - Vib (Bot) 3 0.141839D+01 0.151796 0.349523 - Vib (Bot) 4 0.812103D+00 -0.090389 -0.208128 - Vib (Bot) 5 0.428630D+00 -0.367917 -0.847161 - Vib (Bot) 6 0.296717D+00 -0.527658 -1.214977 - Vib (Bot) 7 0.264797D+00 -0.577087 -1.328793 - Vib (V=0) 0.717964D+02 1.856103 4.273834 - Vib (V=0) 1 0.811151D+01 0.909102 2.093284 - Vib (V=0) 2 0.213954D+01 0.330321 0.760591 - Vib (V=0) 3 0.200394D+01 0.301885 0.695115 - Vib (V=0) 4 0.145368D+01 0.162470 0.374101 - Vib (V=0) 5 0.115858D+01 0.063925 0.147193 - Vib (V=0) 6 0.108141D+01 0.033992 0.078268 - Vib (V=0) 7 0.106579D+01 0.027671 0.063715 - Electronic 0.200000D+01 0.301030 0.693147 - Translational 0.196755D+08 7.293926 16.794885 - Rotational 0.714719D+05 4.854135 11.177060 - - Gaussian input prepared by AS - E - IR Spectrum - - 3 3333 3 111111 11 111 - 8 1111 0 444443 21 100 8 8 5 5 4 2 11 - 1 9410 4 986519 29 175 7 2 7 3 1 4 43 2 - 2 3456 0 418979 67 281 3 5 7 6 2 1 31 7 - - X XXXX X XXXXXX XX XXX X X X X X X XX X - X X X X X X XX X X X - X X X X XX X X - X X X X X - X X X X X - X X X - X X X - X X X - X X X - X X X - X X - X X - X - X - X - X - X - X - X - X - - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000001077 -0.000000890 0.000002678 - 2 8 -0.000000757 0.000000090 -0.000008680 - 3 6 -0.000002955 -0.000000317 -0.000005029 - 4 6 -0.000000505 -0.000001167 -0.000001030 - 5 1 0.000006686 -0.000001168 0.000013971 - 6 1 0.000000796 0.000000684 -0.000000301 - 7 1 0.000000602 0.000000697 -0.000000064 - 8 1 -0.000001092 0.000001933 -0.000001487 - 9 1 -0.000003702 0.000000719 0.000000193 - 10 1 -0.000000015 0.000001311 -0.000000763 - 11 1 -0.000000137 -0.000001890 0.000000512 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000013971 RMS 0.000003450 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.182605D+00 - 2 -0.460345D-01 0.329633D+00 - 3 0.240958D+00 0.312617D-01 0.449827D+00 - 4 -0.552983D-01 0.352482D-01 -0.227561D-01 0.101397D+00 - 5 0.704111D-01 -0.251619D+00 0.870771D-01 -0.324670D-01 0.285265D+00 - 6 -0.281928D-01 0.521894D-01 -0.632990D-01 0.526225D-02 -0.116253D+00 - 7 0.581897D-02 -0.345261D-01 0.156155D-01 -0.139994D+00 0.465391D-01 - 8 0.338005D-02 -0.817845D-02 0.276194D-02 -0.188846D-01 0.126516D-01 - 9 -0.193776D-02 0.101261D-01 -0.434009D-02 0.469654D-01 -0.134003D-01 - 10 -0.862672D-04 0.623471D-02 -0.364219D-02 0.105218D-01 -0.988570D-02 - 11 0.817325D-04 -0.232033D-03 0.504286D-03 0.348174D-02 0.213334D-03 - 12 0.658456D-03 -0.222781D-02 0.163360D-02 -0.246909D-02 0.355634D-02 - 13 -0.147183D-01 0.606365D-01 -0.251598D-01 0.710311D-01 -0.695590D-01 - 14 0.284890D-01 -0.154583D-01 -0.230876D-02 -0.238285D-01 -0.225194D-01 - 15 -0.454658D-02 -0.152734D-01 0.814463D-02 -0.156990D-01 0.287883D-01 - 16 -0.835458D-03 0.494937D-02 -0.303317D-02 0.888170D-02 -0.674036D-02 - 17 -0.257399D-03 0.196435D-03 -0.642403D-04 0.458359D-03 -0.455031D-03 - 18 0.483835D-03 -0.122098D-02 0.636273D-03 -0.840034D-03 0.148096D-02 - 19 -0.144215D-02 0.433266D-02 -0.155511D-02 0.865198D-02 -0.551612D-02 - 20 -0.578026D-03 0.155418D-02 -0.684051D-03 0.307877D-02 -0.131868D-02 - 21 0.865363D-03 -0.251299D-02 0.100890D-02 -0.513065D-02 0.252838D-02 - 22 -0.377104D-03 -0.601697D-03 0.292580D-03 -0.775775D-03 0.120855D-02 - 23 -0.262588D-04 0.280184D-02 -0.145441D-02 0.219068D-02 -0.327980D-02 - 24 -0.131974D-03 0.114479D-02 -0.553524D-03 0.111210D-02 -0.153324D-02 - 25 -0.714810D-03 -0.324460D-03 0.377659D-05 0.156462D-05 0.628372D-03 - 26 0.500936D-03 0.147382D-02 -0.102986D-02 0.416852D-03 -0.143927D-02 - 27 0.401827D-04 0.135812D-04 -0.359278D-03 -0.140333D-03 0.183814D-04 - 28 -0.166066D-03 -0.158887D-03 0.381688D-03 0.643309D-04 0.462642D-03 - 29 -0.120091D-04 0.278925D-03 -0.222483D-03 0.788422D-04 -0.258380D-04 - 30 -0.450576D-03 0.361364D-03 -0.167648D-03 -0.675191D-04 -0.360479D-03 - 31 -0.114786D+00 -0.297557D-01 -0.201105D+00 -0.448105D-02 0.491851D-02 - 32 -0.559546D-01 -0.604504D-01 -0.115841D+00 0.302267D-01 -0.174728D-01 - 33 -0.207746D+00 -0.738618D-01 -0.392531D+00 -0.623703D-02 0.809787D-02 - 6 7 8 9 10 - 6 0.911045D-01 - 7 0.325934D-01 0.215265D+00 - 8 0.251267D-02 -0.608851D-01 0.529543D+00 - 9 -0.966127D-02 0.114435D+00 -0.146353D-01 0.546824D+00 - 10 -0.992277D-03 -0.633134D-01 -0.380538D-01 -0.271601D-01 0.530942D+00 - 11 -0.134511D-02 -0.307589D-01 -0.197586D+00 -0.451269D-01 -0.284618D-01 - 12 -0.514243D-05 -0.241472D-01 -0.445584D-01 -0.976410D-01 0.342221D-02 - 13 -0.347858D-02 0.100989D+00 0.205566D-01 -0.371451D-01 -0.285164D-01 - 14 0.137749D-01 -0.878223D-02 -0.233250D-01 0.432888D-02 -0.122240D-01 - 15 -0.165323D-01 -0.391219D-01 -0.486327D-02 -0.101644D-01 0.274739D-02 - 16 -0.748337D-04 -0.275149D-01 0.212335D-02 -0.216459D-01 0.126113D-03 - 17 0.126394D-03 0.573265D-03 -0.540571D-01 -0.189816D-01 -0.125706D-02 - 18 0.900382D-03 -0.341907D-01 -0.204176D-01 -0.325650D+00 0.829951D-03 - 19 -0.846117D-03 -0.860163D-01 0.108604D+00 -0.663555D-01 0.839406D-02 - 20 -0.839208D-03 0.986129D-01 -0.223212D+00 0.925308D-01 0.148862D-01 - 21 0.853557D-03 -0.602964D-01 0.901493D-01 -0.992342D-01 0.509177D-02 - 22 0.406137D-04 -0.980586D-02 -0.600995D-02 0.746891D-03 -0.264268D+00 - 23 0.678723D-03 -0.260607D-01 -0.109856D-01 0.699277D-02 -0.523828D-01 - 24 0.205925D-03 -0.938314D-02 -0.196955D-02 0.254823D-02 0.756016D-01 - 25 0.102651D-03 0.702766D-02 -0.887842D-02 0.513300D-02 -0.147457D+00 - 26 0.776101D-03 0.169738D-01 -0.241583D-01 0.111870D-01 0.119490D+00 - 27 -0.108543D-03 0.854926D-02 -0.720390D-02 0.498044D-02 -0.561919D-01 - 28 0.437825D-03 -0.224964D-02 -0.132479D-02 -0.116581D-01 -0.458707D-01 - 29 0.473380D-03 -0.106253D-02 -0.459960D-03 -0.330444D-01 0.159633D-02 - 30 0.416881D-03 -0.586903D-03 -0.102394D-02 -0.983824D-02 -0.789933D-03 - 31 -0.485205D-02 -0.205910D-03 -0.627132D-03 -0.137771D-02 -0.472937D-03 - 32 0.479060D-01 -0.623470D-03 -0.231710D-03 0.229761D-04 0.573999D-04 - 33 -0.387498D-02 -0.346663D-02 -0.751870D-03 0.217654D-02 0.108346D-02 - 11 12 13 14 15 - 11 0.500939D+00 - 12 -0.235719D-01 0.567047D+00 - 13 -0.950822D-02 0.682245D-02 -0.969649D-01 - 14 -0.498584D-02 0.271423D-02 0.449172D-02 0.696354D-01 - 15 0.108391D-02 -0.773088D-03 0.460806D-01 -0.138473D-01 0.274197D-01 - 16 -0.521833D-03 -0.126891D-01 -0.148704D-01 0.130017D-02 0.178905D-01 - 17 0.128815D-02 -0.293831D-01 -0.601286D-03 -0.129310D-03 0.142924D-02 - 18 0.724005D-03 -0.608455D-02 0.112702D-02 -0.254601D-03 -0.718521D-02 - 19 -0.118014D-01 0.577244D-02 -0.202574D-01 0.117188D-01 -0.203105D-02 - 20 -0.179968D-01 0.116046D-01 -0.381543D-02 -0.122046D-03 0.153374D-02 - 21 -0.787245D-02 0.626891D-02 0.903445D-02 -0.310251D-02 -0.101772D-02 - 22 -0.460989D-01 0.789556D-01 0.260927D-02 -0.128756D-02 -0.119513D-02 - 23 -0.516619D-01 0.193649D-01 -0.420087D-02 -0.207879D-02 -0.152122D-04 - 24 0.160381D-01 -0.707388D-01 -0.296187D-02 -0.718334D-03 0.968552D-03 - 25 0.121139D+00 -0.569858D-01 0.103256D-02 -0.543046D-03 0.945668D-04 - 26 -0.182130D+00 0.637669D-01 0.478833D-03 -0.321072D-03 0.465935D-04 - 27 0.626549D-01 -0.796696D-01 -0.646571D-04 0.158187D-03 0.135730D-03 - 28 0.238087D-02 0.490417D-03 0.981644D-03 -0.281429D-04 -0.913551D-03 - 29 -0.479356D-01 -0.120293D-02 0.538080D-03 0.272039D-03 -0.517296D-03 - 30 -0.295803D-02 -0.319499D+00 0.890023D-04 -0.149110D-04 -0.186616D-03 - 31 0.674176D-04 0.169713D-03 -0.131599D-02 0.693800D-03 -0.330593D-02 - 32 0.874406D-04 -0.628417D-04 0.983127D-03 -0.967609D-03 0.163469D-02 - 33 -0.130841D-03 -0.538277D-03 0.565644D-02 -0.729849D-03 -0.809208D-03 - 16 17 18 19 20 - 16 0.306247D-01 - 17 0.202649D-02 0.523323D-01 - 18 0.323531D-01 0.243434D-01 0.344909D+00 - 19 0.171323D-02 0.488952D-03 0.981703D-03 0.896092D-01 - 20 -0.117053D-02 0.412306D-02 -0.233584D-02 -0.107731D+00 0.239407D+00 - 21 -0.148371D-01 0.232578D-01 -0.891731D-02 0.647739D-01 -0.997019D-01 - 22 0.739631D-03 -0.174285D-03 -0.358118D-03 0.490473D-04 -0.343985D-03 - 23 0.903691D-03 0.769600D-03 -0.180331D-03 0.117853D-02 0.375911D-03 - 24 0.746281D-03 0.505162D-03 0.188958D-03 0.160721D-03 0.223117D-03 - 25 0.339072D-03 0.778748D-03 0.251102D-04 -0.688740D-03 -0.291642D-02 - 26 -0.706560D-03 0.119173D-02 -0.279637D-03 -0.203552D-02 -0.411750D-02 - 27 0.770390D-03 0.581058D-03 0.347875D-03 -0.135303D-02 -0.226157D-02 - 28 0.772608D-03 -0.226132D-02 -0.696855D-03 -0.125721D-03 0.602272D-04 - 29 -0.246138D-02 -0.537394D-02 -0.167447D-02 0.713246D-03 0.127565D-02 - 30 0.776256D-04 -0.178537D-02 0.115492D-02 -0.132477D-03 -0.289944D-03 - 31 0.237170D-04 0.225530D-03 0.285008D-03 0.112728D-03 -0.825029D-04 - 32 0.297600D-03 0.114123D-03 -0.184866D-03 0.482973D-04 0.312706D-04 - 33 0.442162D-03 -0.287796D-04 -0.300598D-03 0.584465D-03 0.220259D-03 - 21 22 23 24 25 - 21 0.100049D+00 - 22 -0.152851D-03 0.289556D+00 - 23 -0.265215D-03 0.567536D-01 0.594832D-01 - 24 0.156201D-03 -0.849997D-01 -0.176318D-01 0.736790D-01 - 25 -0.409302D-03 -0.183278D-01 0.212162D-01 -0.106086D-01 0.158850D+00 - 26 -0.306440D-02 -0.420439D-02 0.524067D-02 -0.274295D-02 -0.129140D+00 - 27 0.420896D-03 0.688571D-02 -0.819594D-02 0.296081D-02 0.622615D-01 - 28 0.865124D-03 0.550625D-03 0.470368D-03 0.304070D-01 0.156181D-03 - 29 0.658014D-03 0.823453D-03 -0.774956D-03 0.660663D-02 -0.201391D-02 - 30 0.831235D-03 -0.184604D-03 0.319771D-03 -0.955468D-02 0.618039D-03 - 31 0.195584D-03 0.492369D-04 -0.424933D-04 0.575436D-04 -0.219643D-03 - 32 -0.740385D-04 -0.648051D-04 0.109841D-03 0.779913D-04 0.532776D-04 - 33 -0.419684D-03 -0.309858D-04 0.386744D-03 0.139274D-03 -0.234911D-03 - 26 27 28 29 30 - 26 0.203398D+00 - 27 -0.686911D-01 0.804073D-01 - 28 -0.152163D-02 -0.204732D-01 0.457416D-01 - 29 0.775317D-03 0.231488D-01 0.182013D-02 0.520742D-01 - 30 -0.104783D-03 -0.921229D-02 0.127464D-02 0.578553D-02 0.346056D+00 - 31 -0.253109D-03 -0.283918D-03 0.145146D-03 -0.202537D-04 0.152708D-03 - 32 0.864833D-04 -0.222441D-03 0.100540D-03 -0.105781D-03 0.707970D-04 - 33 0.136141D-03 0.966711D-04 -0.115059D-03 -0.108099D-04 0.000000D+00 - 31 32 33 - 31 0.121150D+00 - 32 0.248759D-01 0.787991D-01 - 33 0.210064D+00 0.666729D-01 0.396061D+00 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.361463D+00 - 2 0.537676D-02 0.520890D+00 - 3 0.470507D-01 -0.304171D-02 0.601293D-01 - 4 0.551479D-02 -0.243574D-03 -0.777197D-02 0.309867D+00 - 5 -0.215705D-01 0.191138D-02 0.123826D+00 0.942751D-02 0.740573D-01 - 6 0.102163D-02 -0.113019D-03 0.378999D-03 0.443383D-02 0.171520D-02 - 7 -0.560470D-03 0.154912D-05 0.638470D-03 0.414160D-02 0.150390D-02 - 8 -0.296477D-03 -0.130213D-04 0.953750D-03 0.106088D-01 -0.174606D-02 - 9 0.112732D-02 -0.227001D-03 -0.107585D-02 0.726086D-02 -0.851198D-03 - 10 0.533376D-03 -0.709373D-04 0.428426D-03 0.605464D-02 0.262287D-03 - 11 0.734387D-01 -0.554815D-02 0.490388D-03 0.359670D-03 0.412459D-03 - 12 0.501721D-01 -0.562488D-03 -0.171690D-02 -0.385203D-02 0.988371D-02 - 13 0.490500D-03 0.438417D-03 -0.152655D-02 0.818588D-02 0.110229D-01 - 14 -0.231909D-02 0.300889D-03 0.401281D-02 0.823046D-02 -0.525489D-02 - 15 -0.196048D-02 0.888681D-05 0.267522D-02 0.881846D-02 -0.610526D-02 - 16 0.288524D-02 -0.325380D-03 -0.359084D-02 -0.875669D-02 0.208904D-02 - 17 0.270446D-02 -0.586948D-03 -0.431184D-02 -0.925673D-02 0.120832D-02 - 18 -0.405841D-04 0.120001D-04 0.362704D-04 -0.106159D-01 0.892025D-03 - 19 0.453339D-02 -0.609754D-03 -0.381894D-02 0.143486D-01 0.494379D-02 - 20 0.717664D-03 0.377420D-03 0.901078D-03 0.173899D-01 -0.147686D-02 - 21 -0.795941D-03 0.975404D-04 0.726623D-03 0.173710D-01 -0.217628D-02 - 22 -0.253230D-02 0.698952D-04 0.131953D-02 -0.178319D-01 -0.105656D-02 - 23 -0.160908D-02 0.176457D-03 0.108551D-02 -0.172685D-01 -0.910173D-03 - 24 -0.544046D-03 -0.106694D-03 -0.107698D-03 -0.167222D-01 0.628974D-03 - 25 -0.117966D-02 0.430071D-03 0.130483D-01 -0.415603D-02 0.113725D-01 - 26 0.218651D-02 -0.207373D-02 -0.378945D-02 -0.850129D-03 0.122094D-02 - 27 0.666047D-03 -0.611193D-03 -0.396532D-02 -0.181946D-03 -0.241880D-02 - 28 -0.551887D-04 0.199625D-03 0.769369D-03 -0.114931D-03 0.672713D-03 - 29 -0.328679D-03 0.265666D-03 0.103456D-02 0.143682D-02 -0.285478D-03 - 30 0.411281D-03 0.802165D-04 0.732894D-04 -0.824306D-03 0.138028D-02 - 31 -0.276198D-02 0.175808D-03 0.418577D-02 0.145460D-02 -0.632018D-02 - 32 -0.303547D-02 0.241849D-03 0.445097D-02 0.300635D-02 -0.727837D-02 - 33 -0.229551D-02 0.563997D-04 0.348970D-02 0.745222D-03 -0.561261D-02 - 34 0.261232D-02 -0.228735D-03 -0.416900D-02 -0.197918D-02 0.627591D-02 - 35 0.233883D-02 -0.162693D-03 -0.390381D-02 -0.427424D-03 0.531772D-02 - 36 0.307879D-02 -0.348143D-03 -0.486508D-02 -0.268855D-02 0.698348D-02 - 37 0.228380D-03 -0.325616D-03 -0.186060D-02 0.141807D-03 -0.124183D-02 - 38 -0.901122D-03 0.491814D-04 0.418971D-03 0.888557D-02 -0.163184D-02 - 39 0.103850D-02 -0.262017D-03 -0.234761D-02 -0.900751D-02 0.503344D-03 - 6 7 8 9 10 - 6 0.350194D+00 - 7 0.128229D-02 0.351499D+00 - 8 0.377884D-03 0.248919D-03 0.331946D+00 - 9 0.404925D-03 -0.790579D-03 0.293492D-02 0.344650D+00 - 10 -0.934602D-03 0.513494D-03 0.284353D-02 0.243585D-02 0.346160D+00 - 11 0.323185D-03 -0.106632D-03 -0.118779D-03 0.153842D-03 0.670546D-04 - 12 0.132359D-02 -0.659692D-03 0.100328D-02 -0.294640D-02 0.290552D-03 - 13 -0.259724D-02 -0.291882D-02 0.220116D-02 -0.242705D-02 -0.407689D-03 - 14 0.252216D-02 -0.470874D-02 -0.474116D-03 -0.592972D-03 0.233129D-02 - 15 -0.488719D-02 0.235702D-02 -0.245891D-03 0.262500D-02 -0.102173D-02 - 16 0.104757D-02 -0.188413D-03 -0.545238D-03 0.678515D-03 -0.507158D-03 - 17 -0.385173D-03 0.125256D-02 -0.715311D-03 0.423949D-03 0.899640D-04 - 18 0.391162D-02 0.385555D-02 -0.166073D-04 -0.103998D-02 -0.733120D-03 - 19 -0.874833D-03 -0.512420D-03 0.225975D-02 -0.629052D-02 -0.601082D-02 - 20 -0.830968D-03 0.377886D-02 -0.619803D-02 0.300825D-02 -0.549521D-02 - 21 0.389243D-02 -0.116666D-02 -0.597205D-02 -0.543776D-02 0.203682D-02 - 22 0.102755D-03 -0.135062D-02 0.517225D-02 0.443699D-02 0.221389D-03 - 23 -0.123874D-02 0.135195D-03 0.510039D-02 0.288707D-03 0.480787D-02 - 24 -0.118311D-02 -0.100138D-02 0.239741D-03 0.446057D-02 0.491137D-02 - 25 0.857252D-03 0.120461D-02 -0.334296D-04 -0.289241D-02 0.257545D-03 - 26 -0.659709D-03 0.380583D-03 0.403752D-05 -0.968361D-04 0.252828D-03 - 27 0.265859D-03 0.307380D-03 -0.376068D-03 0.110838D-02 -0.115082D-03 - 28 0.129951D-02 -0.128080D-02 -0.779692D-04 0.363252D-02 -0.351016D-02 - 29 0.229094D-02 -0.172480D-02 -0.399737D-02 0.227528D-03 0.376998D-02 - 30 0.173050D-02 -0.222370D-02 0.390476D-02 -0.379282D-02 -0.108928D-03 - 31 0.484005D-03 0.299270D-02 -0.581366D-03 0.461771D-02 -0.373482D-02 - 32 0.147544D-02 0.254871D-02 -0.450076D-02 0.121272D-02 0.354531D-02 - 33 0.915001D-03 0.204981D-02 0.340137D-02 -0.280763D-02 -0.333595D-03 - 34 -0.311836D-02 -0.510304D-03 0.339390D-03 0.383758D-02 -0.414108D-02 - 35 -0.212693D-02 -0.954296D-03 -0.358001D-02 0.432589D-03 0.313905D-02 - 36 -0.268736D-02 -0.145320D-02 0.432212D-02 -0.358776D-02 -0.739854D-03 - 37 -0.292868D-02 0.297564D-02 -0.566049D-04 0.154185D-02 -0.118683D-02 - 38 -0.745678D-03 -0.354187D-02 0.894046D-04 0.174480D-03 0.101653D-02 - 39 0.372430D-02 0.101434D-02 -0.376230D-03 -0.561132D-03 0.752577D-04 - 11 12 13 14 15 - 11 0.229618D+00 - 12 0.551573D-02 0.192588D+00 - 13 0.398139D-03 0.565376D-02 0.662351D-01 - 14 -0.428982D-03 0.148279D-02 -0.129324D-01 0.506014D-01 - 15 0.705147D-04 -0.230880D-02 -0.144345D-01 -0.183618D-01 0.509625D-01 - 16 0.283125D-03 -0.416057D-02 -0.246077D-01 -0.139031D-01 0.115961D-01 - 17 -0.271169D-03 -0.110966D-02 -0.266830D-01 0.113696D-01 -0.129085D-01 - 18 0.576819D-04 0.376829D-03 0.150321D-01 -0.214703D-01 -0.214538D-01 - 19 0.210644D-03 -0.343451D-02 0.717247D-02 -0.372986D-02 -0.246522D-02 - 20 0.174668D-03 0.766076D-03 -0.184427D-02 -0.635840D-02 0.112414D-01 - 21 -0.184256D-03 0.333181D-03 -0.443129D-02 0.122341D-01 -0.677500D-02 - 22 -0.293239D-03 0.128544D-02 -0.165306D-02 0.295627D-02 -0.324511D-02 - 23 -0.805845D-04 0.980370D-03 -0.822190D-03 -0.295785D-02 0.260465D-02 - 24 0.161317D-03 0.185240D-03 0.156488D-02 -0.229814D-02 -0.147057D-02 - 25 -0.325503D-03 0.207926D-01 0.944513D-02 0.818841D-04 -0.342850D-02 - 26 -0.660843D-02 -0.732777D-02 -0.183162D-02 0.138714D-04 0.501007D-03 - 27 0.252083D-03 -0.705141D-02 -0.416038D-02 -0.763414D-05 0.134476D-02 - 28 0.173229D-03 -0.234626D-03 0.131991D-02 -0.104821D-02 0.668967D-03 - 29 0.288375D-03 -0.910919D-04 -0.114881D-03 0.186210D-02 -0.100315D-02 - 30 0.901412D-04 -0.106733D-02 0.213164D-02 0.832331D-03 -0.217331D-02 - 31 -0.218057D-03 0.540379D-03 -0.454394D-02 0.142570D-03 0.435353D-02 - 32 -0.102912D-03 0.683914D-03 -0.597873D-02 0.305288D-02 0.268141D-02 - 33 -0.301145D-03 -0.292320D-03 -0.373221D-02 0.202311D-02 0.151125D-02 - 34 0.130970D-03 0.930245D-03 0.431663D-02 -0.413158D-02 -0.182231D-03 - 35 0.246115D-03 0.107378D-02 0.288184D-02 -0.122127D-02 -0.185435D-02 - 36 0.478819D-04 0.975459D-04 0.512836D-02 -0.225104D-02 -0.302451D-02 - 37 0.170739D-03 -0.321745D-02 -0.223837D-02 -0.218905D-01 0.225848D-01 - 38 -0.194996D-04 -0.103269D-02 0.990077D-04 0.230003D-01 0.123103D-02 - 39 0.463809D-04 -0.249034D-02 -0.182525D-02 -0.111706D-02 -0.225108D-01 - 16 17 18 19 20 - 16 0.240432D-01 - 17 0.548586D-02 0.255130D-01 - 18 -0.360938D-03 -0.711139D-03 0.333812D-01 - 19 -0.949179D-03 -0.125185D-02 0.250843D-02 0.937383D-01 - 20 0.191162D-02 -0.340350D-02 -0.250858D-02 -0.174753D-01 0.103214D+00 - 21 -0.244894D-02 0.321821D-02 -0.281044D-02 -0.182566D-01 -0.217587D-01 - 22 -0.632807D-04 0.152514D-02 0.484041D-03 -0.368056D-01 -0.405279D-01 - 23 0.894745D-03 -0.293988D-03 0.554354D-03 -0.370026D-01 0.131202D-01 - 24 0.736823D-03 0.274821D-03 0.194343D-02 0.128970D-01 -0.401390D-01 - 25 -0.395916D-02 -0.264119D-02 0.105207D-02 -0.182619D-02 -0.228831D-03 - 26 0.713788D-03 0.300686D-03 0.126185D-03 -0.431103D-03 -0.856655D-03 - 27 0.341101D-03 0.244495D-02 -0.237997D-03 0.791368D-03 -0.222397D-02 - 28 0.397385D-02 -0.498800D-02 0.134175D-03 0.696215D-04 0.411950D-02 - 29 0.342469D-02 -0.384826D-02 -0.479815D-03 -0.393585D-02 -0.114943D-02 - 30 0.284883D-02 -0.406364D-02 0.645051D-03 0.382293D-02 -0.538535D-02 - 31 -0.307484D-02 -0.166218D-03 0.118890D-02 -0.154528D-02 0.595349D-02 - 32 -0.362400D-02 0.973517D-03 0.574909D-03 -0.555076D-02 0.684560D-03 - 33 -0.419985D-02 0.758136D-03 0.169977D-02 0.220802D-02 -0.355136D-02 - 34 0.426839D-03 0.289018D-02 -0.125962D-02 0.195451D-02 0.410984D-02 - 35 -0.122320D-03 0.402991D-02 -0.187361D-02 -0.205097D-02 -0.115910D-02 - 36 -0.698176D-03 0.381453D-02 -0.748744D-03 0.570781D-02 -0.539502D-02 - 37 0.680879D-02 -0.520294D-02 -0.140528D-03 0.687600D-03 0.496841D-02 - 38 -0.841681D-02 -0.121062D-02 -0.179513D-01 -0.907365D-03 -0.203264D-02 - 39 0.164426D-02 0.905150D-02 0.178263D-01 0.102813D-02 -0.528751D-02 - 21 22 23 24 25 - 21 0.103272D+00 - 22 0.134413D-01 0.492918D-01 - 23 -0.404396D-01 0.844795D-02 0.495988D-01 - 24 -0.399631D-01 0.963269D-02 0.979167D-02 0.515205D-01 - 25 -0.587418D-03 0.132917D-02 0.106045D-02 0.396014D-03 0.485767D-01 - 26 0.355960D-03 0.489325D-03 -0.109018D-04 0.501683D-03 0.733646D-03 - 27 -0.650077D-04 0.542412D-03 -0.288060D-03 0.132711D-02 -0.703082D-02 - 28 -0.404951D-02 0.560235D-02 -0.574939D-02 0.308910D-04 0.338995D-03 - 29 0.534882D-02 -0.551201D-02 -0.610536D-03 0.576140D-02 0.214769D-04 - 30 0.114176D-02 0.615226D-03 0.534727D-02 -0.547306D-02 0.699151D-04 - 31 -0.404354D-02 0.533149D-02 -0.492535D-02 -0.765502D-03 -0.857113D-03 - 32 0.535478D-02 -0.578288D-02 0.213503D-03 0.496501D-02 -0.117463D-02 - 33 0.114772D-02 0.344364D-03 0.617131D-02 -0.626945D-02 -0.112619D-02 - 34 -0.615465D-02 0.487282D-02 -0.540331D-02 0.667469D-03 0.153230D-02 - 35 0.324368D-02 -0.624155D-02 -0.264457D-03 0.639798D-02 0.121478D-02 - 36 -0.963388D-03 -0.114313D-03 0.569335D-02 -0.483648D-02 0.126322D-02 - 37 -0.617046D-02 -0.188046D-02 0.174522D-02 0.690095D-03 -0.334810D-02 - 38 0.453852D-02 0.695096D-03 -0.149448D-02 -0.899933D-03 -0.106891D-02 - 39 0.177591D-02 0.174066D-02 -0.682592D-03 0.156354D-02 -0.226986D-02 - 26 27 28 29 30 - 26 0.192445D-01 - 27 0.101081D-02 0.325568D-02 - 28 0.786451D-04 -0.133394D-02 0.985950D-02 - 29 0.309425D-03 -0.107788D-02 0.770200D-04 0.103431D-01 - 30 0.131238D-04 -0.121263D-02 -0.187963D-04 0.223449D-03 0.100229D-01 - 31 0.361868D-03 0.874732D-03 0.471912D-02 -0.486285D-02 -0.519285D-02 - 32 0.592648D-03 0.113079D-02 -0.506337D-02 0.540324D-02 -0.495061D-02 - 33 0.296347D-03 0.996035D-03 -0.515918D-02 -0.471642D-02 0.484887D-02 - 34 -0.486189D-03 -0.384127D-03 0.496822D-02 -0.513209D-02 -0.461059D-02 - 35 -0.255409D-03 -0.128073D-03 -0.481426D-02 0.513400D-02 -0.436834D-02 - 36 -0.551710D-03 -0.262823D-03 -0.491008D-02 -0.498566D-02 0.543114D-02 - 37 0.291468D-03 0.172103D-02 -0.117769D-02 -0.252583D-02 -0.260222D-02 - 38 -0.140755D-03 0.143375D-03 -0.831792D-04 0.973563D-03 0.431275D-03 - 39 0.355351D-03 0.877591D-03 -0.311423D-03 0.292419D-03 0.688315D-03 - 31 32 33 34 35 - 31 0.112264D-01 - 32 0.164439D-02 0.121110D-01 - 33 0.131439D-02 0.175716D-02 0.113224D-01 - 34 0.367566D-02 -0.642465D-02 -0.590315D-02 0.111309D-01 - 35 -0.590630D-02 0.404195D-02 -0.546039D-02 0.103059D-02 0.109788D-01 - 36 -0.623631D-02 -0.631189D-02 0.410491D-02 0.155208D-02 0.147650D-02 - 37 0.227513D-02 0.926999D-03 0.850608D-03 0.171739D-02 0.369254D-03 - 38 -0.767825D-03 0.288917D-03 -0.253371D-03 -0.908368D-03 0.148374D-03 - 39 -0.625878D-03 -0.220360D-04 0.373860D-03 -0.109178D-02 -0.487939D-03 - 36 37 38 39 - 36 0.118933D-01 - 37 0.292863D-03 0.153348D-01 - 38 -0.393914D-03 -0.697398D-02 0.149915D-01 - 39 -0.920429D-04 -0.657455D-02 -0.785926D-02 0.152575D-01 - Leave Link 716 at Thu May 23 12:27:43 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.000008013 RMS 0.000002396 - Search for a saddle point. - Step number 1 out of a maximum of 2 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.06991 0.00009 0.00093 0.00212 0.01875 - Eigenvalues --- 0.02576 0.03211 0.04232 0.04370 0.04371 - Eigenvalues --- 0.07283 0.09110 0.10093 0.11957 0.14419 - Eigenvalues --- 0.15974 0.17892 0.18999 0.21058 0.31633 - Eigenvalues --- 0.33405 0.34380 0.35015 0.35177 0.35469 - Eigenvalues --- 0.41062 0.52113 - Eigenvectors required to have negative eigenvalues: - R3 R5 R1 D11 D7 - 1 0.70257 -0.65772 -0.12683 0.08206 -0.08091 - D6 D9 D10 D8 A2 - 1 -0.07463 0.07355 0.06727 -0.06612 0.05814 - Angle between quadratic step and forces= 82.43 degrees. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00050953 RMS(Int)= 0.00000034 - Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.27D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62366 0.00000 0.00000 0.00000 0.00000 2.62366 - R2 1.82381 -0.00000 0.00000 -0.00000 -0.00000 1.82381 - R3 2.22399 0.00000 0.00000 0.00002 0.00002 2.22401 - R4 2.83329 0.00000 0.00000 0.00000 0.00000 2.83330 - R5 2.52330 0.00000 0.00000 -0.00002 -0.00002 2.52328 - R6 2.05404 -0.00000 0.00000 0.00000 0.00000 2.05404 - R7 2.05315 0.00000 0.00000 0.00000 0.00000 2.05315 - R8 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 - R9 2.05881 -0.00000 0.00000 -0.00001 -0.00001 2.05880 - R10 2.05743 0.00000 0.00000 0.00000 0.00000 2.05743 - A1 1.79912 -0.00000 0.00000 0.00000 0.00000 1.79913 - A2 1.81380 0.00000 0.00000 -0.00002 -0.00002 1.81378 - A3 1.81938 0.00001 0.00000 0.00002 0.00002 1.81940 - A4 2.02632 0.00000 0.00000 0.00002 0.00002 2.02633 - A5 2.03256 -0.00000 0.00000 -0.00003 -0.00003 2.03253 - A6 1.78743 -0.00000 0.00000 0.00003 0.00003 1.78746 - A7 1.78269 -0.00000 0.00000 -0.00004 -0.00004 1.78265 - A8 1.96912 0.00000 0.00000 -0.00000 -0.00000 1.96912 - A9 1.93371 -0.00000 0.00000 -0.00001 -0.00001 1.93371 - A10 1.93742 0.00000 0.00000 0.00002 0.00002 1.93744 - A11 1.94095 -0.00000 0.00000 -0.00002 -0.00002 1.94093 - A12 1.88028 -0.00000 0.00000 0.00001 0.00001 1.88028 - A13 1.88221 0.00000 0.00000 -0.00001 -0.00001 1.88220 - A14 1.88698 0.00000 0.00000 0.00001 0.00001 1.88699 - A15 2.98893 0.00001 0.00000 0.00001 0.00001 2.98895 - D1 -1.67975 -0.00000 0.00000 0.00010 0.00010 -1.67964 - D2 -0.36425 -0.00001 0.00000 -0.00551 -0.00551 -0.36976 - D3 3.07423 0.00000 0.00000 0.00055 0.00055 3.07478 - D4 0.98584 0.00000 0.00000 0.00053 0.00053 0.98637 - D5 -1.11581 0.00000 0.00000 0.00051 0.00051 -1.11530 - D6 1.12304 -0.00000 0.00000 0.00049 0.00049 1.12353 - D7 -0.96534 0.00000 0.00000 0.00047 0.00047 -0.96487 - D8 -3.06700 -0.00000 0.00000 0.00046 0.00046 -3.06654 - D9 -1.26058 0.00000 0.00000 0.00050 0.00050 -1.26007 - D10 2.93422 0.00000 0.00000 0.00049 0.00049 2.93471 - D11 0.83257 0.00000 0.00000 0.00047 0.00047 0.83304 - D12 -0.43654 -0.00000 0.00000 0.00479 0.00479 -0.43174 - D13 1.68182 0.00000 0.00000 0.00484 0.00484 1.68666 - D14 -2.55978 -0.00000 0.00000 0.00483 0.00483 -2.55495 - Item Value Threshold Converged? - Maximum Force 0.000008 0.000450 YES - RMS Force 0.000002 0.000300 YES - Maximum Displacement 0.001272 0.001800 YES - RMS Displacement 0.000510 0.001200 YES - Predicted change in Energy=-9.969399D-09 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3884 -DE/DX = 0.0 ! - ! R2 R(1,11) 0.9651 -DE/DX = 0.0 ! - ! R3 R(2,5) 1.1769 -DE/DX = 0.0 ! - ! R4 R(3,4) 1.4993 -DE/DX = 0.0 ! - ! R5 R(3,5) 1.3353 -DE/DX = 0.0 ! - ! R6 R(3,6) 1.0869 -DE/DX = 0.0 ! - ! R7 R(3,7) 1.0865 -DE/DX = 0.0 ! - ! R8 R(4,8) 1.0944 -DE/DX = 0.0 ! - ! R9 R(4,9) 1.0895 -DE/DX = 0.0 ! - ! R10 R(4,10) 1.0887 -DE/DX = 0.0 ! - ! A1 A(2,1,11) 103.0822 -DE/DX = 0.0 ! - ! A2 A(1,2,5) 103.9232 -DE/DX = 0.0 ! - ! A3 A(4,3,5) 104.2427 -DE/DX = 0.0 ! - ! A4 A(4,3,6) 116.0994 -DE/DX = 0.0 ! - ! A5 A(4,3,7) 116.4568 -DE/DX = 0.0 ! - ! A6 A(5,3,6) 102.4121 -DE/DX = 0.0 ! - ! A7 A(5,3,7) 102.1404 -DE/DX = 0.0 ! - ! A8 A(6,3,7) 112.8224 -DE/DX = 0.0 ! - ! A9 A(3,4,8) 110.7937 -DE/DX = 0.0 ! - ! A10 A(3,4,9) 111.0058 -DE/DX = 0.0 ! - ! A11 A(3,4,10) 111.2085 -DE/DX = 0.0 ! - ! A12 A(8,4,9) 107.7319 -DE/DX = 0.0 ! - ! A13 A(8,4,10) 107.8426 -DE/DX = 0.0 ! - ! A14 A(9,4,10) 108.1158 -DE/DX = 0.0 ! - ! A15 A(2,5,3) 171.2533 -DE/DX = 0.0 ! - ! D1 D(11,1,2,5) -96.2424 -DE/DX = 0.0 ! - ! D2 D(1,2,5,3) -20.8698 -DE/DX = 0.0 ! - ! D3 D(5,3,4,8) 176.1403 -DE/DX = 0.0 ! - ! D4 D(5,3,4,9) 56.4847 -DE/DX = 0.0 ! - ! D5 D(5,3,4,10) -63.9312 -DE/DX = 0.0 ! - ! D6 D(6,3,4,8) 64.3455 -DE/DX = 0.0 ! - ! D7 D(6,3,4,9) -55.3102 -DE/DX = 0.0 ! - ! D8 D(6,3,4,10) -175.7261 -DE/DX = 0.0 ! - ! D9 D(7,3,4,8) -72.2257 -DE/DX = 0.0 ! - ! D10 D(7,3,4,9) 168.1186 -DE/DX = 0.0 ! - ! D11 D(7,3,4,10) 47.7027 -DE/DX = 0.0 ! - ! D12 D(4,3,5,2) -25.0117 -DE/DX = 0.0 ! - ! D13 D(6,3,5,2) 96.3613 -DE/DX = 0.0 ! - ! D14 D(7,3,5,2) -146.6645 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:27:43 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l9999.exe) - - ---------------------------------------------------------------------- - - Electric dipole moment (input orientation): - (Debye = 10**-18 statcoulomb cm , SI units = C m) - (au) (Debye) (10**-30 SI) - Tot 0.858968D+00 0.218328D+01 0.728263D+01 - x -0.401096D+00 -0.101948D+01 -0.340063D+01 - y -0.493131D-01 -0.125341D+00 -0.418094D+00 - z 0.757968D+00 0.192656D+01 0.642632D+01 - - Dipole polarizability, Alpha (input orientation). - (esu units = cm**3 , SI units = C**2 m**2 J**-1) - Alpha(0;0): - (au) (10**-24 esu) (10**-40 SI) - iso 0.458540D+02 0.679485D+01 0.756030D+01 - aniso 0.282005D+02 0.417888D+01 0.464963D+01 - xx 0.638260D+02 0.945803D+01 0.105235D+02 - yx -0.278667D+01 -0.412943D+00 -0.459461D+00 - yy 0.391782D+02 0.580561D+01 0.645961D+01 - zx -0.312099D+01 -0.462484D+00 -0.514583D+00 - zy -0.127583D-01 -0.189059D-02 -0.210357D-02 - zz 0.345577D+02 0.512092D+01 0.569780D+01 - - ---------------------------------------------------------------------- - - Dipole orientation: - 8 2.70056951 -1.04352575 -1.46466599 - 8 1.68534422 1.33966036 -1.88096851 - 6 -1.58721533 1.40953998 1.53835233 - 6 -2.72233832 -1.16695499 1.22098431 - 1 0.14848234 1.55244174 -0.28757146 - 1 -0.46757989 1.70089743 3.23558464 - 1 -2.80394565 3.00507583 1.10332422 - 1 -4.10006377 -1.55130799 2.71465673 - 1 -1.27439434 -2.62770756 1.31248113 - 1 -3.68905553 -1.33680187 -0.58722195 - 1 4.19097729 -0.69015601 -0.47466242 - - Electric dipole moment (dipole orientation): - (Debye = 10**-18 statcoulomb cm , SI units = C m) - (au) (Debye) (10**-30 SI) - Tot 0.858968D+00 0.218328D+01 0.728263D+01 - x 0.000000D+00 0.000000D+00 0.000000D+00 - y 0.000000D+00 0.000000D+00 0.000000D+00 - z 0.858968D+00 0.218328D+01 0.728263D+01 - - Dipole polarizability, Alpha (dipole orientation). - (esu units = cm**3 , SI units = C**2 m**2 J**-1) - Alpha(0;0): - (au) (10**-24 esu) (10**-40 SI) - iso 0.458540D+02 0.679485D+01 0.756030D+01 - aniso 0.282005D+02 0.417888D+01 0.464963D+01 - xx 0.549325D+02 0.814015D+01 0.905714D+01 - yx -0.303796D+01 -0.450179D+00 -0.500892D+00 - yy 0.392508D+02 0.581637D+01 0.647158D+01 - zx -0.137111D+02 -0.203178D+01 -0.226065D+01 - zy 0.133821D+01 0.198302D+00 0.220641D+00 - zz 0.433785D+02 0.642804D+01 0.715216D+01 - - ---------------------------------------------------------------------- - - Test job not archived. - 1\1\GINC-C0085\Freq\UM062X\CC-pVTZ\C2H7O2(2)\HARMS.N\23-May-2019\0\\#P - Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk UM062X/CC-pVTZ Freq - \\Gaussian input prepared by ASE\\0,2\O,1.6333301258,-0.5270983204,-0. - 048325773\O,1.2432331548,0.7521193594,-0.4211814423\C,-1.133378056,0.7 - 098167608,0.3689630112\C,-1.566643478,-0.6330225829,-0.1379959211\H,0. - 1288318141,0.8276958445,-0.0504300732\H,-1.0311022776,0.8037272219,1.4 - 470077553\H,-1.6071927433,1.5750450693,-0.0863572434\H,-2.5774458276,- - 0.8710523773,0.2073701922\H,-0.900777338,-1.4183575169,0.2181380958\H, - -1.570865652,-0.660526021,-1.2263830129\H,2.0833722778,-0.3817384374,0 - .7929764113\\Version=EM64L-G16RevA.03\State=2-A\HF=-230.6765832\S2=0.7 - 59761\S2-1=0.\S2A=0.750047\RMSD=6.200e-10\RMSF=3.450e-06\ZeroPoint=0.0 - 855608\Thermal=0.0920589\Dipole=-0.4010957,-0.0493131,0.7579684\Dipole - Deriv=-0.5189202,0.0680081,0.1026495,0.772976,-0.3775491,-0.0790636,-0 - .2978764,0.1870214,-0.1407766,0.6125983,-0.1740954,-0.156087,-0.936964 - 4,0.0081594,0.1117165,0.0662878,-0.129481,-0.2074504,0.9411812,-0.0780 - 962,-0.1272176,0.2624597,0.0846331,-0.0406992,-0.2069869,0.0268523,0.1 - 358201,-0.2431728,-0.0499935,0.0039784,-0.050048,-0.0513448,-0.0047219 - ,0.0913619,0.0131201,0.0278589,-1.0522365,0.1147134,0.211123,0.0870586 - ,0.0979972,0.0014907,0.3767232,-0.0212815,0.0608311,-0.0788127,0.01997 - 66,0.0141034,-0.0185343,0.0200706,-0.0101002,-0.0157361,-0.0486902,-0. - 1034229,-0.0845263,0.0831452,-0.0146584,-0.0134819,-0.0594818,0.027670 - 8,0.0380258,0.02813,0.0213887,-0.0651671,-0.0552277,0.0447027,-0.12891 - 47,0.043133,0.001882,-0.000094,-0.0108322,0.0639122,0.0520216,0.083964 - 8,-0.039341,0.0288478,-0.0217037,0.0221937,-0.0589242,0.0210755,0.0410 - 092,0.0888941,-0.0046156,0.0063291,-0.0209475,0.0364982,0.0036146,-0.0 - 265645,-0.0280868,-0.100177,0.3481404,-0.0077796,-0.0455821,0.0175488, - 0.2195877,-0.0339835,0.0337834,-0.0378278,0.2010069\Polar=63.8259726,- - 2.7866745,39.1781708,-3.1209948,-0.0127583,34.5577073\Quadrupole=0.851 - 973,-1.1743938,0.3224208,-0.9014474,2.8782444,-0.3586039\PG=C01 [X(C2H - 7O2)]\NImag=1\\0.18260518,-0.04603452,0.32963315,0.24095828,0.03126167 - ,0.44982728,-0.05529829,0.03524817,-0.02275615,0.10139703,0.07041111,- - 0.25161919,0.08707713,-0.03246705,0.28526510,-0.02819283,0.05218944,-0 - .06329898,0.00526225,-0.11625337,0.09110452,0.00581897,-0.03452613,0.0 - 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0.01569899,0.02878831,-0.01653234,-0.03912188,-0.00486327,-0.01016440, - 0.00274739,0.00108391,-0.00077309,0.04608060,-0.01384727,0.02741967,-0 - .00083546,0.00494937,-0.00303317,0.00888170,-0.00674036,-0.00007483,-0 - .02751491,0.00212335,-0.02164593,0.00012611,-0.00052183,-0.01268912,-0 - .01487039,0.00130017,0.01789055,0.03062470,-0.00025740,0.00019643,-0.0 - 0006424,0.00045836,-0.00045503,0.00012639,0.00057327,-0.05405714,-0.01 - 898164,-0.00125706,0.00128815,-0.02938308,-0.00060129,-0.00012931,0.00 - 142924,0.00202649,0.05233233,0.00048383,-0.00122098,0.00063627,-0.0008 - 4003,0.00148096,0.00090038,-0.03419074,-0.02041765,-0.32564960,0.00082 - 995,0.00072401,-0.00608455,0.00112702,-0.00025460,-0.00718521,0.032353 - 12,0.02434340,0.34490886,-0.00144215,0.00433266,-0.00155511,0.00865198 - ,-0.00551612,-0.00084612,-0.08601629,0.10860381,-0.06635548,0.00839406 - ,-0.01180138,0.00577244,-0.02025738,0.01171876,-0.00203105,0.00171323, - 0.00048895,0.00098170,0.08960924,-0.00057803,0.00155418,-0.00068405,0. - 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466,0.00015819,0.00013573,0.00077039,0.00058106,0.00034787,-0.00135303 - ,-0.00226157,0.00042090,0.00688571,-0.00819594,0.00296081,0.06226153,- - 0.06869107,0.08040732,-0.00016607,-0.00015889,0.00038169,0.00006433,0. - 00046264,0.00043783,-0.00224964,-0.00132479,-0.01165805,-0.04587070,0. - 00238087,0.00049042,0.00098164,-0.00002814,-0.00091355,0.00077261,-0.0 - 0226132,-0.00069686,-0.00012572,0.00006023,0.00086512,0.00055063,0.000 - 47037,0.03040700,0.00015618,-0.00152163,-0.02047318,0.04574159,-0.0000 - 1201,0.00027892,-0.00022248,0.00007884,-0.00002584,0.00047338,-0.00106 - 253,-0.00045996,-0.03304442,0.00159633,-0.04793562,-0.00120293,0.00053 - 808,0.00027204,-0.00051730,-0.00246138,-0.00537394,-0.00167447,0.00071 - 325,0.00127565,0.00065801,0.00082345,-0.00077496,0.00660663,-0.0020139 - 1,0.00077532,0.02314885,0.00182013,0.05207417,-0.00045058,0.00036136,- - 0.00016765,-0.00006752,-0.00036048,0.00041688,-0.00058690,-0.00102394, - -0.00983824,-0.00078993,-0.00295803,-0.31949905,0.00008900,-0.00001491 - ,-0.00018662,0.00007763,-0.00178537,0.00115492,-0.00013248,-0.00028994 - ,0.00083124,-0.00018460,0.00031977,-0.00955468,0.00061804,-0.00010478, - -0.00921229,0.00127464,0.00578553,0.34605550,-0.11478576,-0.02975570,- - 0.20110543,-0.00448105,0.00491851,-0.00485205,-0.00020591,-0.00062713, - -0.00137771,-0.00047294,0.00006742,0.00016971,-0.00131599,0.00069380,- - 0.00330593,0.00002372,0.00022553,0.00028501,0.00011273,-0.00008250,0.0 - 0019558,0.00004924,-0.00004249,0.00005754,-0.00021964,-0.00025311,-0.0 - 0028392,0.00014515,-0.00002025,0.00015271,0.12115046,-0.05595464,-0.06 - 045038,-0.11584121,0.03022674,-0.01747282,0.04790605,-0.00062347,-0.00 - 023171,0.00002298,0.00005740,0.00008744,-0.00006284,0.00098313,-0.0009 - 6761,0.00163469,0.00029760,0.00011412,-0.00018487,0.00004830,0.0000312 - 7,-0.00007404,-0.00006481,0.00010984,0.00007799,0.00005328,0.00008648, - -0.00022244,0.00010054,-0.00010578,0.00007080,0.02487593,0.07879914,-0 - .20774639,-0.07386175,-0.39253117,-0.00623703,0.00809787,-0.00387498,- - 0.00346663,-0.00075187,0.00217654,0.00108346,-0.00013084,-0.00053828,0 - .00565644,-0.00072985,-0.00080921,0.00044216,-0.00002878,-0.00030060,0 - .00058447,0.00022026,-0.00041968,-0.00003099,0.00038674,0.00013927,-0. - 00023491,0.00013614,0.00009667,-0.00011506,-0.00001081,-0.00000002,0.2 - 1006448,0.06667289,0.39606145\\-0.00000108,0.00000089,-0.00000268,0.00 - 000076,-0.00000009,0.00000868,0.00000295,0.00000032,0.00000503,0.00000 - 050,0.00000117,0.00000103,-0.00000669,0.00000117,-0.00001397,-0.000000 - 80,-0.00000068,0.00000030,-0.00000060,-0.00000070,0.00000006,0.0000010 - 9,-0.00000193,0.00000149,0.00000370,-0.00000072,-0.00000019,0.00000001 - ,-0.00000131,0.00000076,0.00000014,0.00000189,-0.00000051\\\@ - - - REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: - THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. - -- G. B. SHAW (1903) - Job cpu time: 0 days 1 hours 3 minutes 20.1 seconds. - Elapsed time: 0 days 0 hours 3 minutes 12.5 seconds. - File lengths (MBytes): RWF= 1328 Int= 0 D2E= 0 Chk= 32 Scr= 32 - Normal termination of Gaussian 16 at Thu May 23 12:27:43 2019. diff --git a/test/bin/log-files/CC+[O]O_[CH2]C+OO_forward_center_0.log b/test/bin/log-files/CC+[O]O_[CH2]C+OO_forward_center_0.log deleted file mode 100644 index 10936c52..00000000 --- a/test/bin/log-files/CC+[O]O_[CH2]C+OO_forward_center_0.log +++ /dev/null @@ -1,3668 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /shared/centos7/gaussian/g16/l1.exe "/scratch/harms.n/gauss_scrdir/Gau-41560.inp" -scrdir="/scratch/harms.n/gauss_scrdir/" - Entering Link 1 = /shared/centos7/gaussian/g16/l1.exe PID= 41561. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, - Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision A.03, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. - - ****************************************** - Gaussian 16: EM64L-G16RevA.03 25-Dec-2016 - 23-May-2019 - ****************************************** - %nprocshared=20 - Will use up to 20 processors via shared memory. - %mem=5GB - ---------------------------------------------------------------------- - #p m062x/cc-pVTZ Opt=(ts,calcfc,noeigentest,ModRedun,maxcycles=900) sc - f=(maxcycle=900) - ---------------------------------------------------------------------- - 1/5=1,6=900,10=4,11=1,18=120,26=3,38=1/1,3; - 2/9=110,12=2,17=6,18=5,40=1/2; - 3/5=16,6=1,11=2,25=1,30=1,71=2,74=-55,140=1/1,2,3; - 4//1; - 5/5=2,7=900,38=5/2; - 8/6=4,10=90,11=11/1; - 11/6=1,8=1,9=11,15=111,16=1/1,2,10; - 10/6=1,13=1/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/10=1,18=20,25=1/1,2,3,16; - 1/5=1,6=900,10=4,11=1,18=20,26=3/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=16,6=1,11=2,25=1,30=1,71=1,74=-55/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=900,38=5/2; - 7//1,2,3,16; - 1/5=1,6=900,11=1,18=20,26=3/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Thu May 23 11:59:48 2019, MaxMem= 671088640 cpu: 30.9 elap: 1.6 - (Enter /shared/centos7/gaussian/g16/l101.exe) - ------------------------------ - Gaussian input prepared by ASE - ------------------------------ - Symbolic Z-matrix: - Charge = 0 Multiplicity = 2 - O 1.49459 -0.5306 0.3305 - O 1.13393 0.43242 -0.60881 - C -1.08079 0.69571 0.36246 - C -1.55702 -0.60993 -0.19087 - H 0.15401 0.90037 -0.19122 - H -0.78825 0.69497 1.40949 - H -1.63266 1.58392 0.06638 - H -2.50529 -0.89991 0.27076 - H -0.83221 -1.39624 0.00954 - H -1.71451 -0.55066 -1.26633 - H 2.11766 -0.06162 0.89839 - - Add virtual bond connecting atoms H5 and O2 Dist= 2.20D+00. - Add virtual bond connecting atoms H5 and C3 Dist= 2.59D+00. - The following ModRedundant input section has been read: - B 1 4 F - B 1 6 F - B 1 7 F - B 1 8 F - B 1 9 F - B 1 10 F - B 1 11 F - B 4 6 F - B 4 7 F - B 4 8 F - B 4 9 F - B 4 10 F - B 4 11 F - B 6 7 F - B 6 8 F - B 6 9 F - B 6 10 F - B 6 11 F - B 7 8 F - B 7 9 F - B 7 10 F - B 7 11 F - B 8 9 F - B 8 10 F - B 8 11 F - B 9 10 F - B 9 11 F - B 10 11 F - - ITRead= 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 11 NQM= 11 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 16 12 12 1 1 1 1 1 1 - AtmWgt= 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 0 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 11 - IAtWgt= 1 - AtmWgt= 1.0078250 - NucSpn= 1 - AtZEff= -0.0000000 - NQMom= 0.0000000 - NMagM= 2.7928460 - AtZNuc= 1.0000000 - Leave Link 101 at Thu May 23 11:59:48 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3928 calculate D2E/DX2 analytically ! - ! R2 R(1,4) 3.0968 frozen, calculate D2E/DX2 analyt! - ! R3 R(1,6) 2.8067 frozen, calculate D2E/DX2 analyt! - ! R4 R(1,7) 3.7843 frozen, calculate D2E/DX2 analyt! - ! R5 R(1,8) 4.0173 frozen, calculate D2E/DX2 analyt! - ! R6 R(1,9) 2.5033 frozen, calculate D2E/DX2 analyt! - ! R7 R(1,10) 3.5845 frozen, calculate D2E/DX2 analyt! - ! R8 R(1,11) 0.9647 frozen, calculate D2E/DX2 analyt! - ! R9 R(2,5) 1.1634 calculate D2E/DX2 analytically ! - ! R10 R(3,4) 1.4959 calculate D2E/DX2 analytically ! - ! R11 R(3,5) 1.3686 calculate D2E/DX2 analytically ! - ! R12 R(3,6) 1.0871 calculate D2E/DX2 analytically ! - ! R13 R(3,7) 1.0868 calculate D2E/DX2 analytically ! - ! R14 R(4,6) 2.2034 frozen, calculate D2E/DX2 analyt! - ! R15 R(4,7) 2.2102 frozen, calculate D2E/DX2 analyt! - ! R16 R(4,8) 1.0938 frozen, calculate D2E/DX2 analyt! - ! R17 R(4,9) 1.088 frozen, calculate D2E/DX2 analyt! - ! R18 R(4,10) 1.0885 frozen, calculate D2E/DX2 analyt! - ! R19 R(4,11) 3.8717 frozen, calculate D2E/DX2 analyt! - ! R20 R(6,7) 1.8186 frozen, calculate D2E/DX2 analyt! - ! R21 R(6,8) 2.6055 frozen, calculate D2E/DX2 analyt! - ! R22 R(6,9) 2.5169 frozen, calculate D2E/DX2 analyt! - ! R23 R(6,10) 3.0935 frozen, calculate D2E/DX2 analyt! - ! R24 R(6,11) 3.046 frozen, calculate D2E/DX2 analyt! - ! R25 R(7,8) 2.6406 frozen, calculate D2E/DX2 analyt! - ! R26 R(7,9) 3.0863 frozen, calculate D2E/DX2 analyt! - ! R27 R(7,10) 2.5178 frozen, calculate D2E/DX2 analyt! - ! R28 R(7,11) 4.1791 frozen, calculate D2E/DX2 analyt! - ! R29 R(8,9) 1.7646 frozen, calculate D2E/DX2 analyt! - ! R30 R(8,10) 1.7635 frozen, calculate D2E/DX2 analyt! - ! R31 R(8,11) 4.7401 frozen, calculate D2E/DX2 analyt! - ! R32 R(9,10) 1.7667 frozen, calculate D2E/DX2 analyt! - ! R33 R(9,11) 3.3575 frozen, calculate D2E/DX2 analyt! - ! R34 R(10,11) 4.4284 frozen, calculate D2E/DX2 analyt! - ! A1 A(2,1,11) 103.1866 calculate D2E/DX2 analytically ! - ! A2 A(1,2,5) 104.7227 calculate D2E/DX2 analytically ! - ! A3 A(4,3,5) 105.5516 calculate D2E/DX2 analytically ! - ! A4 A(4,3,6) 116.1887 calculate D2E/DX2 analytically ! - ! A5 A(4,3,7) 116.8014 calculate D2E/DX2 analytically ! - ! A6 A(5,3,6) 98.4499 calculate D2E/DX2 analytically ! - ! A7 A(5,3,7) 103.0452 calculate D2E/DX2 analytically ! - ! A8 A(6,3,7) 113.5518 calculate D2E/DX2 analytically ! - ! A9 A(3,4,8) 110.5659 calculate D2E/DX2 analytically ! - ! A10 A(3,4,9) 110.522 calculate D2E/DX2 analytically ! - ! A11 A(3,4,10) 111.3451 calculate D2E/DX2 analytically ! - ! A12 A(8,4,9) 107.9517 calculate D2E/DX2 analytically ! - ! A13 A(8,4,10) 107.8164 calculate D2E/DX2 analytically ! - ! A14 A(9,4,10) 108.5247 calculate D2E/DX2 analytically ! - ! A15 A(2,5,3) 147.6667 calculate D2E/DX2 analytically ! - ! D1 D(11,1,2,5) -94.8238 calculate D2E/DX2 analytically ! - ! D2 D(1,2,5,3) -46.307 calculate D2E/DX2 analytically ! - ! D3 D(5,3,4,8) 174.8609 calculate D2E/DX2 analytically ! - ! D4 D(5,3,4,9) 55.3923 calculate D2E/DX2 analytically ! - ! D5 D(5,3,4,10) -65.3054 calculate D2E/DX2 analytically ! - ! D6 D(6,3,4,8) 66.9915 calculate D2E/DX2 analytically ! - ! D7 D(6,3,4,9) -52.4771 calculate D2E/DX2 analytically ! - ! D8 D(6,3,4,10) -173.1748 calculate D2E/DX2 analytically ! - ! D9 D(7,3,4,8) -71.3682 calculate D2E/DX2 analytically ! - ! D10 D(7,3,4,9) 169.1633 calculate D2E/DX2 analytically ! - ! D11 D(7,3,4,10) 48.4656 calculate D2E/DX2 analytically ! - ! D12 D(4,3,5,2) -30.88 calculate D2E/DX2 analytically ! - ! D13 D(6,3,5,2) 89.4162 calculate D2E/DX2 analytically ! - ! D14 D(7,3,5,2) -153.8988 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 100 maximum allowed number of steps= 100. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:59:48 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.494585 -0.530599 0.330496 - 2 8 0 1.133927 0.432417 -0.608814 - 3 6 0 -1.080789 0.695706 0.362455 - 4 6 0 -1.557019 -0.609933 -0.190866 - 5 1 0 0.154014 0.900365 -0.191222 - 6 1 0 -0.788247 0.694968 1.409492 - 7 1 0 -1.632663 1.583915 0.066381 - 8 1 0 -2.505289 -0.899906 0.270757 - 9 1 0 -0.832207 -1.396238 0.009539 - 10 1 0 -1.714511 -0.550659 -1.266330 - 11 1 0 2.117656 -0.061618 0.898391 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.392759 0.000000 - 3 C 2.852612 2.432622 0.000000 - 4 C 3.096837 2.915881 1.495878 0.000000 - 5 H 2.029034 1.163438 1.368642 2.282243 0.000000 - 6 H 2.806701 2.799508 1.087137 2.203389 1.868777 - 7 H 3.784258 3.071784 1.086803 2.210174 1.930237 - 8 H 4.017331 3.973993 2.140931 1.093799 3.244425 - 9 H 2.503259 2.755362 2.136018 1.088021 2.507453 - 10 H 3.584488 3.084212 2.146618 1.088549 2.598598 - 11 H 0.964710 1.866403 3.330288 3.871739 2.443063 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.818574 0.000000 - 8 H 2.605489 2.640570 0.000000 - 9 H 2.516931 3.086304 1.764592 0.000000 - 10 H 3.093473 2.517782 1.763502 1.766722 0.000000 - 11 H 3.045968 4.179104 4.740071 3.357523 4.428395 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.494585 -0.530599 0.330496 - 2 8 0 1.133927 0.432417 -0.608814 - 3 6 0 -1.080789 0.695706 0.362455 - 4 6 0 -1.557019 -0.609933 -0.190866 - 5 1 0 0.154014 0.900365 -0.191222 - 6 1 0 -0.788247 0.694968 1.409492 - 7 1 0 -1.632663 1.583915 0.066381 - 8 1 0 -2.505289 -0.899906 0.270757 - 9 1 0 -0.832207 -1.396238 0.009539 - 10 1 0 -1.714511 -0.550659 -1.266330 - 11 1 0 2.117656 -0.061618 0.898391 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0095655 3.8609954 3.5661494 - Leave Link 202 at Thu May 23 11:59:49 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.8985650869 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:59:49 2019, MaxMem= 671088640 cpu: 1.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.59D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:59:49 2019, MaxMem= 671088640 cpu: 8.1 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:59:49 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.611479247531 - JPrj=0 DoOrth=F DoCkMO=F. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Leave Link 401 at Thu May 23 11:59:50 2019, MaxMem= 671088640 cpu: 23.1 elap: 1.2 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.518941994761 - DIIS: error= 3.21D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.518941994761 IErMin= 1 ErrMin= 3.21D-02 - ErrMax= 3.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-01 BMatP= 7.14D-01 - IDIUse=3 WtCom= 6.79D-01 WtEn= 3.21D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.335 Goal= None Shift= 0.000 - Gap= 0.353 Goal= None Shift= 0.000 - GapD= 0.335 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=2.14D-03 MaxDP=8.48D-02 OVMax= 2.26D-01 - - Cycle 2 Pass 0 IDiag 1: - E= -230.596378620973 Delta-E= -0.077436626212 Rises=F Damp=T - DIIS: error= 4.87D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.596378620973 IErMin= 2 ErrMin= 4.87D-03 - ErrMax= 4.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-02 BMatP= 7.14D-01 - IDIUse=3 WtCom= 9.51D-01 WtEn= 4.87D-02 - Coeff-Com: -0.122D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.116D+00 0.112D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.374 Goal= None Shift= 0.000 - RMSDP=5.12D-04 MaxDP=1.85D-02 DE=-7.74D-02 OVMax= 9.17D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.669828542775 Delta-E= -0.073449921802 Rises=F Damp=F - DIIS: error= 4.78D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.669828542775 IErMin= 3 ErrMin= 4.78D-03 - ErrMax= 4.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-02 BMatP= 5.94D-02 - IDIUse=3 WtCom= 9.52D-01 WtEn= 4.78D-02 - Coeff-Com: -0.830D-01 0.332D+00 0.751D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.791D-01 0.316D+00 0.763D+00 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=2.25D-04 MaxDP=6.85D-03 DE=-7.34D-02 OVMax= 5.20D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.672219460479 Delta-E= -0.002390917704 Rises=F Damp=F - DIIS: error= 2.37D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.672219460479 IErMin= 4 ErrMin= 2.37D-03 - ErrMax= 2.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-03 BMatP= 1.29D-02 - IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 - Coeff-Com: -0.310D-01 0.732D-01 0.428D+00 0.530D+00 - Coeff-En: 0.000D+00 0.000D+00 0.137D+00 0.863D+00 - Coeff: -0.303D-01 0.714D-01 0.421D+00 0.538D+00 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=1.04D-04 MaxDP=3.56D-03 DE=-2.39D-03 OVMax= 1.10D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.673349269479 Delta-E= -0.001129809000 Rises=F Damp=F - DIIS: error= 5.15D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.673349269479 IErMin= 5 ErrMin= 5.15D-04 - ErrMax= 5.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-04 BMatP= 5.92D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.15D-03 - Coeff-Com: 0.100D-02-0.173D-01 0.572D-01 0.155D+00 0.804D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.996D-03-0.172D-01 0.569D-01 0.154D+00 0.805D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=5.11D-05 MaxDP=1.51D-03 DE=-1.13D-03 OVMax= 9.03D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.673494208356 Delta-E= -0.000144938877 Rises=F Damp=F - DIIS: error= 4.70D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.673494208356 IErMin= 6 ErrMin= 4.70D-04 - ErrMax= 4.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 3.17D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.70D-03 - Coeff-Com: 0.840D-02-0.237D-01-0.768D-01-0.939D-01 0.325D+00 0.861D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.836D-02-0.236D-01-0.765D-01-0.934D-01 0.323D+00 0.862D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=3.61D-05 MaxDP=9.83D-04 DE=-1.45D-04 OVMax= 7.21D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.673552284520 Delta-E= -0.000058076164 Rises=F Damp=F - DIIS: error= 1.42D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.673552284520 IErMin= 7 ErrMin= 1.42D-04 - ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-05 BMatP= 1.05D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 - Coeff-Com: 0.254D-02-0.390D-02-0.409D-01-0.906D-01-0.936D-01 0.385D+00 - Coeff-Com: 0.842D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: 0.253D-02-0.389D-02-0.409D-01-0.905D-01-0.935D-01 0.384D+00 - Coeff: 0.842D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=2.02D-05 MaxDP=5.83D-04 DE=-5.81D-05 OVMax= 3.57D-03 - - Cycle 8 Pass 0 IDiag 1: - E= -230.673565351552 Delta-E= -0.000013067031 Rises=F Damp=F - DIIS: error= 4.23D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.673565351552 IErMin= 8 ErrMin= 4.23D-05 - ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 2.83D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.148D-02 0.336D-02 0.197D-01 0.272D-01 0.255D-02-0.168D+00 - Coeff-Com: -0.220D+00 0.134D+01 - Coeff: -0.148D-02 0.336D-02 0.197D-01 0.272D-01 0.255D-02-0.168D+00 - Coeff: -0.220D+00 0.134D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=6.16D-06 MaxDP=1.45D-04 DE=-1.31D-05 OVMax= 1.33D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 9 Pass 1 IDiag 1: - E= -230.673572413768 Delta-E= -0.000007062217 Rises=F Damp=F - DIIS: error= 1.92D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.673572413768 IErMin= 1 ErrMin= 1.92D-05 - ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-07 BMatP= 8.27D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=6.16D-06 MaxDP=1.45D-04 DE=-7.06D-06 OVMax= 1.88D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.673572615700 Delta-E= -0.000000201931 Rises=F Damp=F - DIIS: error= 9.24D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.673572615700 IErMin= 2 ErrMin= 9.24D-06 - ErrMax= 9.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-08 BMatP= 8.27D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.841D-01 0.916D+00 - Coeff: 0.841D-01 0.916D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=9.77D-07 MaxDP=4.46D-05 DE=-2.02D-07 OVMax= 2.29D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.673572643964 Delta-E= -0.000000028264 Rises=F Damp=F - DIIS: error= 1.19D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.673572643964 IErMin= 2 ErrMin= 9.24D-06 - ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 9.80D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.631D-01 0.534D+00 0.529D+00 - Coeff: -0.631D-01 0.534D+00 0.529D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=5.39D-07 MaxDP=1.69D-05 DE=-2.83D-08 OVMax= 5.90D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.673572669649 Delta-E= -0.000000025685 Rises=F Damp=F - DIIS: error= 2.83D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.673572669649 IErMin= 4 ErrMin= 2.83D-06 - ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-09 BMatP= 9.80D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.274D-01-0.542D-02 0.166D-01 0.102D+01 - Coeff: -0.274D-01-0.542D-02 0.166D-01 0.102D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=3.56D-07 MaxDP=1.49D-05 DE=-2.57D-08 OVMax= 7.90D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.673572675170 Delta-E= -0.000000005521 Rises=F Damp=F - DIIS: error= 2.05D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.673572675170 IErMin= 5 ErrMin= 2.05D-06 - ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-09 BMatP= 6.58D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.798D-02-0.190D+00-0.228D+00 0.604D+00 0.806D+00 - Coeff: 0.798D-02-0.190D+00-0.228D+00 0.604D+00 0.806D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=2.65D-07 MaxDP=8.74D-06 DE=-5.52D-09 OVMax= 6.34D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.673572677701 Delta-E= -0.000000002531 Rises=F Damp=F - DIIS: error= 6.56D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.673572677701 IErMin= 6 ErrMin= 6.56D-07 - ErrMax= 6.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-10 BMatP= 5.06D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.926D-02-0.813D-01-0.117D+00 0.837D-01 0.330D+00 0.775D+00 - Coeff: 0.926D-02-0.813D-01-0.117D+00 0.837D-01 0.330D+00 0.775D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.02D-07 MaxDP=3.64D-06 DE=-2.53D-09 OVMax= 2.19D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.673572678019 Delta-E= -0.000000000317 Rises=F Damp=F - DIIS: error= 2.22D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.673572678019 IErMin= 7 ErrMin= 2.22D-07 - ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-11 BMatP= 5.60D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.574D-03 0.115D-01 0.353D-02-0.647D-01-0.392D-01 0.179D+00 - Coeff-Com: 0.909D+00 - Coeff: 0.574D-03 0.115D-01 0.353D-02-0.647D-01-0.392D-01 0.179D+00 - Coeff: 0.909D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=3.36D-08 MaxDP=1.48D-06 DE=-3.17D-10 OVMax= 8.66D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.673572678064 Delta-E= -0.000000000045 Rises=F Damp=F - DIIS: error= 1.19D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.673572678064 IErMin= 8 ErrMin= 1.19D-07 - ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 5.57D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.144D-02 0.184D-01 0.220D-01-0.323D-01-0.714D-01-0.115D+00 - Coeff-Com: 0.219D+00 0.961D+00 - Coeff: -0.144D-02 0.184D-01 0.220D-01-0.323D-01-0.714D-01-0.115D+00 - Coeff: 0.219D+00 0.961D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.93D-08 MaxDP=7.93D-07 DE=-4.54D-11 OVMax= 4.38D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -230.673572678084 Delta-E= -0.000000000020 Rises=F Damp=F - DIIS: error= 7.16D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.673572678084 IErMin= 9 ErrMin= 7.16D-08 - ErrMax= 7.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 1.28D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.397D-04-0.407D-02-0.201D-02 0.163D-01 0.155D-01-0.324D-01 - Coeff-Com: -0.228D+00-0.856D-01 0.132D+01 - Coeff: -0.397D-04-0.407D-02-0.201D-02 0.163D-01 0.155D-01-0.324D-01 - Coeff: -0.228D+00-0.856D-01 0.132D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.35D-08 MaxDP=5.68D-07 DE=-1.96D-11 OVMax= 3.83D-06 - - Cycle 18 Pass 1 IDiag 1: - E= -230.673572678091 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 2.29D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.673572678091 IErMin=10 ErrMin= 2.29D-08 - ErrMax= 2.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-13 BMatP= 2.40D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.301D-03-0.413D-02-0.433D-02 0.707D-02 0.150D-01 0.291D-01 - Coeff-Com: -0.576D-01-0.203D+00 0.273D-01 0.119D+01 - Coeff: 0.301D-03-0.413D-02-0.433D-02 0.707D-02 0.150D-01 0.291D-01 - Coeff: -0.576D-01-0.203D+00 0.273D-01 0.119D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=6.21D-09 MaxDP=2.44D-07 DE=-6.71D-12 OVMax= 1.91D-06 - - SCF Done: E(UM062X) = -230.673572678 A.U. after 18 cycles - NFock= 18 Conv=0.62D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294709084901D+02 PE=-8.031011734528D+02 EE= 2.120581271978D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 12:00:52 2019, MaxMem= 671088640 cpu: 895.7 elap: 61.6 - (Enter /shared/centos7/gaussian/g16/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 218 - NBasis= 218 NAE= 18 NBE= 17 NFC= 0 NFV= 0 - NROrb= 218 NOA= 18 NOB= 17 NVA= 200 NVB= 201 - - **** Warning!!: The largest alpha MO coefficient is 0.12006774D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.11997962D+02 - - Leave Link 801 at Thu May 23 12:00:52 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l1101.exe) - Using compressed storage, NAtomX= 11. - Will process 12 centers per pass. - Leave Link 1101 at Thu May 23 12:00:52 2019, MaxMem= 671088640 cpu: 8.2 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Thu May 23 12:00:53 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 11. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 671087712. - G2DrvN: will do 12 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Thu May 23 12:02:31 2019, MaxMem= 671088640 cpu: 1964.2 elap: 98.3 - (Enter /shared/centos7/gaussian/g16/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=11111111111 - Direct CPHF calculation. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - 3279 words used for storage of precomputed grid. - Keep R1 and R2 ints in memory in canonical form, NReq=591298472. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - MDV= 671088640 using IRadAn= 1. - Solving linear equations simultaneously, MaxMat= 0. - There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. - 30 vectors produced by pass 0 Test12= 1.95D-14 2.78D-09 XBig12= 1.27D-01 1.48D-01. - AX will form 30 AO Fock derivatives at one time. - 30 vectors produced by pass 1 Test12= 1.95D-14 2.78D-09 XBig12= 1.20D-02 2.12D-02. - 30 vectors produced by pass 2 Test12= 1.95D-14 2.78D-09 XBig12= 7.66D-04 5.31D-03. - 30 vectors produced by pass 3 Test12= 1.95D-14 2.78D-09 XBig12= 2.01D-05 6.68D-04. - 30 vectors produced by pass 4 Test12= 1.95D-14 2.78D-09 XBig12= 3.02D-07 8.22D-05. - 30 vectors produced by pass 5 Test12= 1.95D-14 2.78D-09 XBig12= 4.17D-09 8.86D-06. - 30 vectors produced by pass 6 Test12= 1.95D-14 2.78D-09 XBig12= 4.56D-11 8.76D-07. - 14 vectors produced by pass 7 Test12= 1.95D-14 2.78D-09 XBig12= 3.38D-13 6.05D-08. - 2 vectors produced by pass 8 Test12= 1.95D-14 2.78D-09 XBig12= 1.82D-15 4.46D-09. - InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 - Solved reduced A of dimension 226 with 30 vectors. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Thu May 23 12:04:11 2019, MaxMem= 671088640 cpu: 2009.2 elap: 100.6 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -19.68580 -19.68228 -10.55579 -10.52999 -1.26534 - Alpha occ. eigenvalues -- -0.98986 -0.86791 -0.71505 -0.61889 -0.58852 - Alpha occ. eigenvalues -- -0.53091 -0.51692 -0.48150 -0.45480 -0.42264 - Alpha occ. eigenvalues -- -0.39697 -0.37417 -0.29066 - Alpha virt. eigenvalues -- 0.06258 0.08450 0.10974 0.13100 0.13314 - Alpha virt. eigenvalues -- 0.15320 0.17493 0.21185 0.25834 0.29086 - Alpha virt. eigenvalues -- 0.29705 0.30390 0.31596 0.36578 0.43878 - Alpha virt. eigenvalues -- 0.46074 0.46579 0.48462 0.49520 0.50831 - Alpha virt. eigenvalues -- 0.51913 0.52398 0.54255 0.57098 0.59951 - Alpha virt. eigenvalues -- 0.62969 0.64828 0.67505 0.69270 0.70760 - Alpha virt. eigenvalues -- 0.73643 0.77401 0.80181 0.85567 0.86403 - Alpha virt. eigenvalues -- 0.90052 0.92229 0.95944 0.97870 1.02860 - Alpha virt. eigenvalues -- 1.06714 1.07543 1.09352 1.09875 1.11690 - Alpha virt. eigenvalues -- 1.14825 1.16635 1.18670 1.21031 1.25404 - Alpha virt. eigenvalues -- 1.28723 1.30732 1.33009 1.35537 1.36599 - Alpha virt. eigenvalues -- 1.42497 1.44116 1.48171 1.48497 1.53249 - Alpha virt. eigenvalues -- 1.55975 1.56308 1.61622 1.66312 1.70483 - Alpha virt. eigenvalues -- 1.76621 1.92350 1.94312 2.04588 2.09383 - Alpha virt. eigenvalues -- 2.16798 2.18508 2.22822 2.27213 2.30845 - Alpha virt. eigenvalues -- 2.34820 2.39223 2.42910 2.44611 2.53226 - Alpha virt. eigenvalues -- 2.56368 2.57539 2.61297 2.65285 2.71642 - Alpha virt. eigenvalues -- 2.74223 2.78080 2.83122 2.86860 2.88309 - Alpha virt. eigenvalues -- 2.92335 2.96289 2.98429 3.01758 3.04726 - Alpha virt. eigenvalues -- 3.05780 3.06763 3.08399 3.12343 3.14809 - Alpha virt. eigenvalues -- 3.19165 3.24070 3.25267 3.26585 3.30816 - Alpha virt. eigenvalues -- 3.31927 3.36282 3.37760 3.41289 3.43397 - Alpha virt. eigenvalues -- 3.44046 3.46361 3.49599 3.50184 3.51109 - Alpha virt. eigenvalues -- 3.57024 3.58265 3.68617 3.69121 3.71187 - Alpha virt. eigenvalues -- 3.74484 3.77008 3.78479 3.79262 3.80190 - Alpha virt. eigenvalues -- 3.81482 3.86423 3.89477 3.93070 3.94150 - Alpha virt. eigenvalues -- 3.95711 3.98856 4.01954 4.03824 4.05524 - Alpha virt. eigenvalues -- 4.07960 4.08323 4.11016 4.15344 4.18751 - Alpha virt. eigenvalues -- 4.19920 4.24758 4.26078 4.26939 4.35687 - Alpha virt. eigenvalues -- 4.40481 4.46161 4.47539 4.49524 4.59711 - Alpha virt. eigenvalues -- 4.70051 4.74805 4.75529 4.78638 4.80616 - Alpha virt. eigenvalues -- 4.85396 4.88381 4.89984 5.00759 5.02967 - Alpha virt. eigenvalues -- 5.06300 5.09730 5.13116 5.16092 5.17929 - Alpha virt. eigenvalues -- 5.20098 5.23458 5.29152 5.30386 5.32353 - Alpha virt. eigenvalues -- 5.41691 5.42743 5.48396 5.57753 5.73517 - Alpha virt. eigenvalues -- 5.79098 5.80207 5.83374 5.95305 6.08415 - Alpha virt. eigenvalues -- 6.18693 6.34076 6.36407 6.39345 6.47161 - Alpha virt. eigenvalues -- 6.54828 6.59407 6.61521 6.70146 6.71154 - Alpha virt. eigenvalues -- 6.86086 6.89714 7.15607 7.18739 7.45134 - Alpha virt. eigenvalues -- 7.60357 9.89513 11.25647 12.21568 13.47677 - Beta occ. eigenvalues -- -19.68471 -19.67322 -10.55032 -10.53030 -1.25012 - Beta occ. eigenvalues -- -0.96745 -0.85349 -0.69861 -0.60685 -0.55501 - Beta occ. eigenvalues -- -0.52198 -0.49930 -0.46503 -0.44623 -0.41858 - Beta occ. eigenvalues -- -0.36271 -0.35995 - Beta virt. eigenvalues -- -0.07028 0.06343 0.08335 0.10924 0.13182 - Beta virt. eigenvalues -- 0.13758 0.15429 0.17529 0.21676 0.26437 - Beta virt. eigenvalues -- 0.29108 0.29681 0.30436 0.31936 0.36951 - Beta virt. eigenvalues -- 0.44105 0.46971 0.47125 0.49677 0.50221 - Beta virt. eigenvalues -- 0.51633 0.52552 0.53068 0.54732 0.57600 - Beta virt. eigenvalues -- 0.60587 0.63364 0.64977 0.67758 0.69577 - Beta virt. eigenvalues -- 0.71067 0.73843 0.77483 0.80258 0.85706 - Beta virt. eigenvalues -- 0.86634 0.90132 0.92438 0.95999 0.98081 - Beta virt. eigenvalues -- 1.03555 1.06947 1.07787 1.09275 1.10298 - Beta virt. eigenvalues -- 1.12221 1.14882 1.17096 1.19069 1.21577 - Beta virt. eigenvalues -- 1.25724 1.29007 1.31321 1.33287 1.35696 - Beta virt. eigenvalues -- 1.37287 1.42845 1.44235 1.48555 1.48838 - Beta virt. eigenvalues -- 1.53537 1.56525 1.57567 1.62213 1.67124 - Beta virt. eigenvalues -- 1.71447 1.77287 1.92729 1.95367 2.04815 - Beta virt. eigenvalues -- 2.10596 2.17284 2.18661 2.23606 2.28066 - Beta virt. eigenvalues -- 2.31286 2.35425 2.40324 2.43501 2.45042 - Beta virt. eigenvalues -- 2.55196 2.57459 2.58041 2.62352 2.66551 - Beta virt. eigenvalues -- 2.73272 2.75414 2.79135 2.84716 2.87141 - Beta virt. eigenvalues -- 2.89512 2.92827 2.98277 3.00780 3.02365 - Beta virt. eigenvalues -- 3.05914 3.07549 3.08175 3.09601 3.15084 - Beta virt. eigenvalues -- 3.16243 3.20994 3.24335 3.26810 3.27689 - Beta virt. eigenvalues -- 3.31045 3.32381 3.36751 3.38821 3.41483 - Beta virt. eigenvalues -- 3.43691 3.44705 3.47355 3.50571 3.50678 - Beta virt. eigenvalues -- 3.51602 3.57433 3.59117 3.68880 3.69453 - Beta virt. eigenvalues -- 3.71915 3.74764 3.77394 3.79272 3.79552 - Beta virt. eigenvalues -- 3.80729 3.81762 3.86639 3.89846 3.93445 - Beta virt. eigenvalues -- 3.94265 3.96540 3.99307 4.02761 4.04062 - Beta virt. eigenvalues -- 4.05796 4.08648 4.08997 4.11722 4.15942 - Beta virt. eigenvalues -- 4.19263 4.19944 4.25262 4.27078 4.27969 - Beta virt. eigenvalues -- 4.36901 4.40940 4.47198 4.49482 4.50550 - Beta virt. eigenvalues -- 4.60466 4.71141 4.75678 4.78112 4.79097 - Beta virt. eigenvalues -- 4.81014 4.86560 4.89059 4.91403 5.01779 - Beta virt. eigenvalues -- 5.04500 5.06850 5.10967 5.13704 5.16939 - Beta virt. eigenvalues -- 5.19209 5.21537 5.24573 5.29717 5.30608 - Beta virt. eigenvalues -- 5.34391 5.44250 5.44760 5.51923 5.58247 - Beta virt. eigenvalues -- 5.76765 5.79826 5.80069 5.85717 5.95661 - Beta virt. eigenvalues -- 6.09861 6.20071 6.34552 6.36958 6.39578 - Beta virt. eigenvalues -- 6.47893 6.56313 6.60779 6.62705 6.71449 - Beta virt. eigenvalues -- 6.72026 6.86459 6.90968 7.15629 7.19633 - Beta virt. eigenvalues -- 7.45532 7.60490 9.90249 11.25809 12.22858 - Beta virt. eigenvalues -- 13.47931 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 7.903089 0.055743 0.009952 -0.021238 -0.032468 0.005446 - 2 O 0.055743 8.096315 -0.100826 0.017280 0.201618 -0.001259 - 3 C 0.009952 -0.100826 5.280337 0.286343 0.229566 0.386427 - 4 C -0.021238 0.017280 0.286343 4.940299 -0.020609 -0.042199 - 5 H -0.032468 0.201618 0.229566 -0.020609 0.411546 -0.017456 - 6 H 0.005446 -0.001259 0.386427 -0.042199 -0.017456 0.556751 - 7 H 0.001390 0.000102 0.383490 -0.034473 -0.008373 -0.029526 - 8 H -0.000359 0.000705 -0.038667 0.392973 0.002472 -0.002527 - 9 H 0.019423 -0.008403 -0.037296 0.397511 -0.001241 -0.005005 - 10 H -0.000344 0.002291 -0.036952 0.400539 -0.002984 0.006397 - 11 H 0.308287 -0.030101 -0.003082 0.001734 -0.003144 0.001460 - 7 8 9 10 11 - 1 O 0.001390 -0.000359 0.019423 -0.000344 0.308287 - 2 O 0.000102 0.000705 -0.008403 0.002291 -0.030101 - 3 C 0.383490 -0.038667 -0.037296 -0.036952 -0.003082 - 4 C -0.034473 0.392973 0.397511 0.400539 0.001734 - 5 H -0.008373 0.002472 -0.001241 -0.002984 -0.003144 - 6 H -0.029526 -0.002527 -0.005005 0.006397 0.001460 - 7 H 0.558774 -0.004055 0.006752 -0.004961 -0.000054 - 8 H -0.004055 0.604106 -0.036172 -0.032801 0.000028 - 9 H 0.006752 -0.036172 0.555661 -0.030644 -0.001281 - 10 H -0.004961 -0.032801 -0.030644 0.577222 0.000039 - 11 H -0.000054 0.000028 -0.001281 0.000039 0.456968 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 O 0.048138 -0.038018 0.018497 -0.002684 0.008867 -0.002192 - 2 O -0.038018 0.532244 -0.113209 0.011552 -0.038160 0.004254 - 3 C 0.018497 -0.113209 0.796022 -0.048625 0.067968 -0.006799 - 4 C -0.002684 0.011552 -0.048625 -0.029873 -0.002500 0.004128 - 5 H 0.008867 -0.038160 0.067968 -0.002500 -0.060192 0.001437 - 6 H -0.002192 0.004254 -0.006799 0.004128 0.001437 -0.036064 - 7 H -0.000303 0.002390 -0.003335 0.003577 0.000636 0.004296 - 8 H 0.000366 -0.001097 -0.017242 0.012685 0.000620 -0.001643 - 9 H -0.001443 0.002360 -0.005657 0.005307 -0.000360 0.000727 - 10 H -0.000202 0.001259 -0.005245 0.004189 -0.000393 0.000001 - 11 H 0.000575 -0.001156 -0.000109 -0.000060 0.000471 -0.000156 - 7 8 9 10 11 - 1 O -0.000303 0.000366 -0.001443 -0.000202 0.000575 - 2 O 0.002390 -0.001097 0.002360 0.001259 -0.001156 - 3 C -0.003335 -0.017242 -0.005657 -0.005245 -0.000109 - 4 C 0.003577 0.012685 0.005307 0.004189 -0.000060 - 5 H 0.000636 0.000620 -0.000360 -0.000393 0.000471 - 6 H 0.004296 -0.001643 0.000727 0.000001 -0.000156 - 7 H -0.036858 -0.001481 -0.000011 0.000827 -0.000006 - 8 H -0.001481 0.053171 -0.004428 -0.004254 0.000001 - 9 H -0.000011 -0.004428 0.010770 0.001179 -0.000004 - 10 H 0.000827 -0.004254 0.001179 0.008676 -0.000005 - 11 H -0.000006 0.000001 -0.000004 -0.000005 -0.000813 - Mulliken charges and spin densities: - 1 2 - 1 O -0.248920 0.031600 - 2 O -0.233466 0.362417 - 3 C -0.359292 0.682264 - 4 C -0.318158 -0.042304 - 5 H 0.241073 -0.021607 - 6 H 0.141492 -0.032011 - 7 H 0.130934 -0.030268 - 8 H 0.114297 0.036699 - 9 H 0.140695 0.008441 - 10 H 0.122199 0.006030 - 11 H 0.269147 -0.001261 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 O 0.020227 0.030339 - 2 O 0.007607 0.340810 - 3 C -0.086867 0.619985 - 4 C 0.059033 0.008866 - APT charges: - 1 - 1 O -0.582366 - 2 O -0.203192 - 3 C -0.736029 - 4 C -0.962334 - 5 H 0.202411 - 6 H 0.290009 - 7 H 0.415979 - 8 H 0.436819 - 9 H 0.216380 - 10 H 0.330224 - 11 H 0.592101 - Sum of APT charges = -0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 O 0.009735 - 2 O -0.000781 - 3 C -0.030042 - 4 C 0.021088 - Electronic spatial extent (au): = 386.2961 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.6593 Y= 0.8609 Z= 1.6705 Tot= 1.9916 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -23.2221 YY= -26.5585 ZZ= -25.3822 - XY= 0.4708 XZ= 3.7510 YZ= 0.4733 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.8322 YY= -1.5043 ZZ= -0.3279 - XY= 0.4708 XZ= 3.7510 YZ= 0.4733 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 19.6735 YYY= 0.6704 ZZZ= 1.7035 XYY= 1.5180 - XXY= 0.9338 XXZ= 7.4057 XZZ= 5.8499 YZZ= -0.0628 - YYZ= -0.4547 XYZ= 1.2425 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -297.6106 YYYY= -98.0170 ZZZZ= -61.0394 XXXY= 1.7629 - XXXZ= 17.3465 YYYX= -3.5672 YYYZ= -3.0889 ZZZX= 6.7277 - ZZZY= -1.2755 XXYY= -72.4168 XXZZ= -58.7980 YYZZ= -27.6083 - XXYZ= -0.8004 YYXZ= 1.0520 ZZXY= -0.4388 - N-N= 1.308985650869D+02 E-N=-8.031011742027D+02 KE= 2.294709084901D+02 - Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 - Approx polarizability: 57.471 -4.161 43.563 -1.980 -1.933 43.216 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 O(17) 0.00119 -0.72393 -0.25832 -0.24148 - 2 O(17) 0.10134 -61.43069 -21.92000 -20.49107 - 3 C(13) 0.18009 202.45262 72.24013 67.53093 - 4 C(13) -0.01756 -19.74322 -7.04487 -6.58563 - 5 H(1) -0.02943 -131.53287 -46.93420 -43.87464 - 6 H(1) -0.00625 -27.91706 -9.96150 -9.31213 - 7 H(1) -0.00473 -21.12173 -7.53676 -7.04545 - 8 H(1) 0.01940 86.70324 30.93787 28.92109 - 9 H(1) 0.00428 19.14088 6.82994 6.38471 - 10 H(1) 0.00295 13.19668 4.70890 4.40194 - 11 H(1) -0.00064 -2.88153 -1.02820 -0.96117 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.184873 -0.094822 -0.090052 - 2 Atom 0.989769 -0.772053 -0.217716 - 3 Atom 0.479009 -0.360147 -0.118862 - 4 Atom 0.015816 -0.003783 -0.012033 - 5 Atom 0.160249 -0.088734 -0.071515 - 6 Atom -0.001652 -0.048090 0.049742 - 7 Atom 0.004518 0.022468 -0.026986 - 8 Atom 0.004650 0.001599 -0.006250 - 9 Atom -0.004956 0.013081 -0.008125 - 10 Atom -0.000548 -0.001705 0.002253 - 11 Atom 0.004517 -0.008936 0.004420 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom -0.127415 -0.132608 0.101241 - 2 Atom -0.506749 -1.147948 0.292813 - 3 Atom 0.102432 -0.462133 -0.058604 - 4 Atom 0.014828 -0.007557 0.000365 - 5 Atom -0.046364 -0.114239 0.016069 - 6 Atom 0.001937 0.013970 -0.002263 - 7 Atom -0.034032 -0.003175 -0.030377 - 8 Atom 0.009262 -0.002881 0.000851 - 9 Atom 0.002120 -0.001408 0.000828 - 10 Atom 0.005044 0.006055 0.008333 - 11 Atom -0.002803 0.012997 0.001648 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.1937 14.017 5.002 4.676 -0.0071 0.7108 -0.7033 - 1 O(17) Bbb -0.1070 7.743 2.763 2.583 0.5330 0.5978 0.5988 - Bcc 0.3007 -21.761 -7.765 -7.259 0.8461 -0.3706 -0.3831 - - Baa -0.9192 66.515 23.734 22.187 0.5268 0.5825 0.6190 - 2 O(17) Bbb -0.8962 64.846 23.139 21.630 -0.1567 0.7823 -0.6028 - Bcc 1.8154 -131.361 -46.873 -43.817 0.8354 -0.2206 -0.5035 - - Baa -0.3743 -50.231 -17.924 -16.755 0.1740 0.8434 0.5083 - 3 C(13) Bbb -0.3688 -49.483 -17.657 -16.506 0.4551 -0.5266 0.7181 - Bcc 0.7431 99.714 35.581 33.261 0.8733 0.1063 -0.4754 - - Baa -0.0164 -2.197 -0.784 -0.733 0.4111 -0.5061 0.7582 - 4 C(13) Bbb -0.0086 -1.149 -0.410 -0.383 -0.2527 0.7358 0.6283 - Bcc 0.0249 3.347 1.194 1.116 0.8758 0.4499 -0.1746 - - Baa -0.1187 -63.325 -22.596 -21.123 0.3932 0.1197 0.9116 - 5 H(1) Bbb -0.0963 -51.386 -18.336 -17.141 0.1005 0.9800 -0.1720 - Bcc 0.2150 114.711 40.932 38.264 0.9139 -0.1593 -0.3733 - - Baa -0.0483 -25.747 -9.187 -8.588 -0.0506 0.9983 0.0303 - 6 H(1) Bbb -0.0051 -2.703 -0.965 -0.902 0.9680 0.0564 -0.2444 - Bcc 0.0533 28.450 10.152 9.490 0.2457 -0.0169 0.9692 - - Baa -0.0485 -25.898 -9.241 -8.639 0.3737 0.5104 0.7744 - 7 H(1) Bbb -0.0066 -3.502 -1.250 -1.168 0.7652 0.3022 -0.5685 - Bcc 0.0551 29.401 10.491 9.807 -0.5242 0.8051 -0.2776 - - Baa -0.0088 -4.713 -1.682 -1.572 0.4936 -0.4965 0.7140 - 8 H(1) Bbb -0.0038 -2.041 -0.728 -0.681 -0.4100 0.5912 0.6945 - Bcc 0.0127 6.753 2.410 2.253 0.7670 0.6356 -0.0883 - - Baa -0.0088 -4.679 -1.670 -1.561 0.3804 -0.0718 0.9220 - 9 H(1) Bbb -0.0046 -2.442 -0.871 -0.815 0.9179 -0.0921 -0.3859 - Bcc 0.0133 7.121 2.541 2.375 0.1126 0.9932 0.0309 - - Baa -0.0083 -4.429 -1.580 -1.477 -0.0490 0.7974 -0.6015 - 10 H(1) Bbb -0.0050 -2.676 -0.955 -0.893 0.8680 -0.2639 -0.4206 - Bcc 0.0133 7.105 2.535 2.370 0.4941 0.5427 0.6792 - - Baa -0.0119 -6.348 -2.265 -2.117 0.4961 0.7307 -0.4690 - 11 H(1) Bbb -0.0056 -2.985 -1.065 -0.996 -0.4987 0.6820 0.5350 - Bcc 0.0175 9.333 3.330 3.113 0.7108 -0.0316 0.7027 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu May 23 12:04:12 2019, MaxMem= 671088640 cpu: 10.1 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral second derivatives. - Leave Link 701 at Thu May 23 12:04:12 2019, MaxMem= 671088640 cpu: 7.2 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:04:12 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100147 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:05:40 2019, MaxMem= 671088640 cpu: 1749.3 elap: 87.5 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-2.59371330D-01 3.38686408D-01 6.57228318D-01 - Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 - 0.00000000D+00 0.00000000D+00 0.00000000D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000105690 -0.000500495 0.000166435 - 2 8 0.002096658 0.007688849 -0.001285546 - 3 6 -0.005906576 0.005646654 0.002407764 - 4 6 0.000141918 0.000302669 -0.000161474 - 5 1 0.004248324 -0.013169815 -0.001349030 - 6 1 -0.000056535 -0.000129434 -0.000006685 - 7 1 -0.000210789 0.000121239 0.000068851 - 8 1 -0.000269084 -0.000019988 0.000107519 - 9 1 0.000098230 -0.000408621 0.000216399 - 10 1 -0.000090227 0.000114401 -0.000067740 - 11 1 -0.000157609 0.000354540 -0.000096494 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013169815 RMS 0.003172101 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.290254D+00 - 2 0.115136D+00 0.355487D+00 - 3 0.255586D+00 0.121833D-01 0.323637D+00 - 4 -0.614251D-01 0.232687D-01 -0.339968D-01 0.120631D+00 - 5 0.505290D-01 -0.150811D+00 0.134168D+00 -0.393669D-01 0.142257D+00 - 6 -0.539544D-01 0.102462D+00 -0.163258D+00 0.914875D-02 -0.139302D+00 - 7 -0.124202D-02 -0.147282D-01 0.259463D-01 -0.116108D+00 0.715805D-01 - 8 0.552727D-02 -0.890021D-02 0.864182D-02 -0.197210D-01 0.215794D-01 - 9 -0.199387D-02 0.785452D-02 -0.113401D-01 0.531864D-01 -0.321474D-01 - 10 0.157274D-03 0.131499D-02 -0.447173D-02 0.248777D-02 -0.913618D-02 - 11 0.414231D-03 -0.175471D-03 -0.131116D-03 0.226349D-02 -0.265906D-02 - 12 -0.104158D-02 -0.127341D-02 0.192718D-02 0.382066D-03 0.413259D-02 - 13 -0.747809D-02 0.299428D-01 -0.421902D-01 0.454892D-01 -0.649914D-01 - 14 0.187108D-01 -0.200185D-01 0.749745D-02 -0.186986D-02 -0.101796D-01 - 15 -0.187115D-01 0.217603D-02 0.160231D-01 0.183934D-02 0.242731D-01 - 16 0.121313D-02 0.936758D-03 -0.445110D-02 0.672059D-02 -0.657035D-02 - 17 -0.261898D-03 0.145453D-04 -0.124768D-03 0.717908D-03 -0.774192D-03 - 18 -0.408568D-03 -0.815954D-03 0.285730D-02 -0.259058D-02 0.324785D-02 - 19 -0.179105D-02 0.288137D-02 -0.266064D-02 0.531423D-02 -0.592639D-02 - 20 -0.943660D-03 0.158033D-02 -0.153109D-02 0.348759D-02 -0.261667D-02 - 21 0.300978D-03 -0.188965D-02 0.307437D-02 -0.467786D-02 0.465002D-02 - 22 0.599451D-05 -0.271745D-03 0.533235D-03 -0.801861D-03 0.801889D-03 - 23 -0.385443D-04 0.105740D-02 -0.187828D-02 0.948823D-03 -0.173777D-02 - 24 0.543166D-04 0.571381D-03 -0.785254D-03 0.407495D-03 -0.128838D-02 - 25 -0.165026D-02 -0.931613D-03 0.448761D-04 0.741840D-05 0.199726D-04 - 26 0.193450D-03 0.724039D-03 -0.111153D-02 0.711563D-03 -0.616790D-03 - 27 0.120859D-03 0.100265D-03 -0.367620D-03 -0.984750D-04 -0.138898D-03 - 28 -0.487276D-03 -0.758653D-04 0.264560D-03 0.325824D-03 0.694038D-03 - 29 0.305217D-03 0.256870D-03 0.679731D-04 -0.251807D-04 0.539960D-05 - 30 -0.196308D-03 0.205123D-03 -0.142334D-03 -0.120597D-03 0.496868D-04 - 31 -0.217557D+00 -0.157473D+00 -0.194605D+00 -0.264126D-02 0.236592D-02 - 32 -0.189572D+00 -0.179215D+00 -0.157782D+00 0.295849D-01 0.555264D-02 - 33 -0.179756D+00 -0.121574D+00 -0.171625D+00 -0.234797D-01 0.235568D-02 - 6 7 8 9 10 - 6 0.248814D+00 - 7 0.239949D-01 0.255774D+00 - 8 -0.312570D-02 -0.876890D-01 0.530073D+00 - 9 -0.835486D-02 0.163309D+00 0.622728D-02 0.494769D+00 - 10 0.145276D-02 -0.707561D-01 -0.395565D-01 -0.333894D-01 0.539469D+00 - 11 -0.141282D-02 -0.337434D-01 -0.195255D+00 -0.520554D-01 -0.335745D-01 - 12 -0.108562D-02 -0.309436D-01 -0.496836D-01 -0.973960D-01 0.860435D-02 - 13 0.189130D-01 0.907982D-01 0.253371D-01 -0.451150D-01 -0.210051D-01 - 14 0.242983D-02 -0.447167D-01 -0.282882D-01 0.199069D-01 -0.642306D-02 - 15 -0.474567D-01 -0.420924D-01 -0.843957D-02 -0.976026D-03 0.196365D-02 - 16 0.207674D-02 -0.436364D-01 0.448763D-02 -0.723851D-01 -0.136936D-02 - 17 0.289566D-05 0.531900D-02 -0.521827D-01 0.438992D-02 -0.642513D-02 - 18 -0.459702D-03 -0.858398D-01 0.146753D-02 -0.307830D+00 -0.606109D-03 - 19 0.138699D-02 -0.108713D+00 0.128090D+00 -0.560122D-01 0.101210D-01 - 20 -0.551565D-04 0.117607D+00 -0.231377D+00 0.604305D-01 0.165660D-01 - 21 -0.110890D-02 -0.497502D-01 0.558518D-01 -0.676058D-01 0.554676D-02 - 22 -0.456217D-03 -0.105201D-01 -0.591420D-02 0.197926D-02 -0.238785D+00 - 23 0.179808D-02 -0.240522D-01 -0.121519D-01 0.957010D-02 -0.602832D-01 - 24 0.809521D-03 -0.965878D-02 -0.252615D-02 0.417946D-02 0.947560D-01 - 25 0.595802D-04 0.869160D-02 -0.919521D-02 0.342066D-02 -0.169121D+00 - 26 0.156217D-02 0.186777D-01 -0.246579D-01 0.619710D-02 0.132144D+00 - 27 0.857054D-05 0.975754D-02 -0.797897D-02 0.304347D-02 -0.358493D-01 - 28 0.115391D-03 -0.427631D-02 -0.496027D-03 -0.118976D-01 -0.509289D-01 - 29 0.333951D-03 -0.592841D-02 0.211049D-02 -0.317169D-01 0.467399D-02 - 30 0.534051D-03 -0.212793D-02 0.139843D-03 -0.106966D-01 -0.389534D-01 - 31 -0.273753D-02 -0.125694D-04 -0.869916D-03 -0.110173D-02 -0.269440D-03 - 32 0.353071D-01 -0.232614D-02 -0.950512D-03 0.134341D-02 0.699340D-03 - 33 -0.284423D-01 -0.259463D-02 -0.574235D-03 0.220777D-02 0.946452D-03 - 11 12 13 14 15 - 11 0.508369D+00 - 12 -0.228682D-01 0.563613D+00 - 13 -0.945417D-02 0.699929D-02 -0.794602D-01 - 14 -0.259863D-02 0.268401D-02 0.221221D-01 0.608343D-01 - 15 0.189547D-02 -0.874112D-03 0.456523D-01 -0.254875D-01 0.459923D-01 - 16 0.779481D-03 -0.129848D-01 -0.137813D-01 0.334185D-02 0.157738D-01 - 17 0.359053D-02 -0.280413D-01 -0.932983D-03 0.341188D-03 0.305436D-02 - 18 0.144953D-02 -0.686615D-02 0.398997D-02 -0.449736D-03 -0.106164D-01 - 19 -0.122890D-01 0.375705D-02 -0.157558D-01 0.117457D-01 -0.142898D-03 - 20 -0.177557D-01 0.758779D-02 -0.442380D-02 0.149682D-02 0.179689D-02 - 21 -0.807852D-02 0.505964D-02 0.101382D-01 -0.555466D-02 -0.189469D-02 - 22 -0.546303D-01 0.984299D-01 0.196043D-02 -0.135463D-02 -0.106126D-02 - 23 -0.588498D-01 0.310308D-01 -0.260308D-02 -0.130071D-02 -0.359704D-03 - 24 0.268560D-01 -0.916364D-01 -0.251286D-02 -0.305705D-03 0.896915D-03 - 25 0.135311D+00 -0.359028D-01 0.341207D-03 -0.367133D-03 0.181062D-03 - 26 -0.185294D+00 0.369142D-01 0.322330D-03 -0.350603D-03 -0.593741D-04 - 27 0.361610D-01 -0.594474D-01 -0.257109D-03 0.262324D-03 0.138335D-03 - 28 0.522649D-02 -0.374487D-01 0.850805D-03 -0.248206D-03 -0.851820D-03 - 29 -0.492431D-01 0.197302D-01 0.463286D-03 0.238826D-03 -0.596034D-03 - 30 0.180045D-01 -0.312861D+00 0.176321D-03 -0.115163D-03 -0.152885D-03 - 31 -0.303684D-03 0.148868D-03 -0.195941D-02 -0.940855D-03 -0.255026D-02 - 32 -0.129002D-03 -0.213065D-03 0.421778D-02 -0.174825D-03 0.174638D-02 - 33 0.179457D-03 -0.433495D-03 0.420606D-02 -0.867706D-03 -0.107982D-02 - 16 17 18 19 20 - 16 0.501080D-01 - 17 -0.118070D-02 0.499388D-01 - 18 0.860005D-01 -0.111863D-02 0.325717D+00 - 19 -0.442513D-03 0.432376D-02 0.352504D-03 0.111902D+00 - 20 0.155154D-03 0.212628D-02 -0.131199D-02 -0.128947D+00 0.248429D+00 - 21 -0.161383D-01 0.228231D-01 -0.369538D-02 0.541178D-01 -0.647000D-01 - 22 0.703313D-03 -0.117754D-03 -0.418923D-03 -0.129487D-04 -0.344239D-03 - 23 0.784134D-03 0.673307D-03 -0.273475D-03 0.123153D-02 0.426099D-03 - 24 0.816691D-03 0.539619D-03 0.974542D-04 0.279598D-03 0.279658D-03 - 25 0.303299D-03 0.729744D-03 -0.639191D-05 -0.829744D-03 -0.309276D-02 - 26 -0.702901D-03 0.121873D-02 0.497256D-04 -0.227981D-02 -0.378863D-02 - 27 0.795218D-03 0.476609D-03 0.263539D-03 -0.146478D-02 -0.232943D-02 - 28 0.619743D-03 -0.233052D-02 -0.927750D-03 -0.450768D-04 -0.111728D-03 - 29 -0.250168D-02 -0.511111D-02 -0.183738D-02 0.797590D-03 0.126206D-02 - 30 0.124181D-03 -0.199866D-02 0.826365D-03 0.129205D-04 -0.315071D-03 - 31 -0.438523D-03 0.158573D-03 0.455211D-03 0.252293D-03 0.471812D-04 - 32 0.470622D-03 0.164604D-03 -0.407471D-03 0.372094D-03 0.217831D-03 - 33 0.372240D-03 -0.319349D-05 -0.293768D-03 0.373720D-03 0.147938D-03 - 21 22 23 24 25 - 21 0.653246D-01 - 22 -0.136892D-03 0.261315D+00 - 23 -0.562948D-03 0.660398D-01 0.660975D-01 - 24 0.127003D-03 -0.106605D+00 -0.300370D-01 0.971757D-01 - 25 -0.502030D-03 -0.183074D-01 0.196122D-01 -0.587880D-02 0.183065D+00 - 26 -0.297185D-02 -0.605998D-02 0.684383D-02 -0.214479D-02 -0.143082D+00 - 27 0.357034D-03 0.967391D-02 -0.107703D-01 0.200366D-02 0.389891D-01 - 28 0.952177D-03 0.445416D-02 -0.169293D-02 0.283477D-01 -0.241823D-02 - 29 0.687161D-03 0.201103D-02 -0.139163D-02 0.798870D-02 0.812657D-03 - 30 0.745472D-03 -0.198882D-02 0.127599D-02 -0.129854D-01 -0.106416D-03 - 31 0.149355D-03 -0.120483D-04 0.534801D-04 -0.651849D-05 -0.812810D-04 - 32 -0.254428D-03 -0.159869D-03 0.333654D-03 0.666659D-04 0.182827D-03 - 33 -0.383367D-03 0.505501D-04 0.206750D-03 0.117380D-03 -0.298848D-03 - 26 27 28 29 30 - 26 0.206620D+00 - 27 -0.387296D-01 0.584213D-01 - 28 -0.883352D-04 -0.216406D-01 0.519579D-01 - 29 -0.101011D-02 0.230407D-01 -0.766565D-03 0.529205D-01 - 30 0.446269D-03 -0.440442D-02 0.430679D-01 -0.176386D-01 0.339140D+00 - 31 0.163860D-03 -0.263412D-04 -0.526433D-04 0.158060D-03 0.112215D-03 - 32 0.311123D-03 -0.937688D-04 -0.110355D-03 -0.382244D-04 -0.539705D-04 - 33 -0.152287D-03 -0.164493D-04 0.188575D-04 -0.598366D-04 -0.308378D-05 - 31 32 33 - 31 0.222772D+00 - 32 0.156641D+00 0.173928D+00 - 33 0.200162D+00 0.120341D+00 0.199952D+00 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Leave Link 716 at Thu May 23 12:05:40 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.009176447 RMS 0.001695286 - Search for a saddle point. - Step number 1 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.06565 0.00406 0.04309 0.05289 0.09799 - Eigenvalues --- 0.16756 0.18478 0.19629 0.314991000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - R11 R9 R1 A3 D11 - 1 0.71548 -0.65116 0.11660 -0.08534 -0.07257 - D7 D9 A15 D6 D10 - 1 0.06710 -0.06338 0.06064 0.05549 -0.05176 - RFO step: Lambda0=5.068851351D-04 Lambda=-2.56412115D-03. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.02060680 RMS(Int)= 0.00515892 - Iteration 2 RMS(Cart)= 0.00374654 RMS(Int)= 0.00177240 - Iteration 3 RMS(Cart)= 0.00007361 RMS(Int)= 0.00176854 - Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00176854 - Iteration 1 RMS(Cart)= 0.00061978 RMS(Int)= 0.00046760 - Iteration 2 RMS(Cart)= 0.00019170 RMS(Int)= 0.00051480 - Iteration 3 RMS(Cart)= 0.00007654 RMS(Int)= 0.00055432 - Iteration 4 RMS(Cart)= 0.00003809 RMS(Int)= 0.00057506 - Iteration 5 RMS(Cart)= 0.00002183 RMS(Int)= 0.00058641 - Iteration 6 RMS(Cart)= 0.00001335 RMS(Int)= 0.00059309 - Iteration 7 RMS(Cart)= 0.00000840 RMS(Int)= 0.00059725 - Iteration 8 RMS(Cart)= 0.00000537 RMS(Int)= 0.00059993 - Iteration 9 RMS(Cart)= 0.00000347 RMS(Int)= 0.00060168 - Iteration 10 RMS(Cart)= 0.00000227 RMS(Int)= 0.00060285 - Iteration 11 RMS(Cart)= 0.00000151 RMS(Int)= 0.00060364 - Iteration 12 RMS(Cart)= 0.00000102 RMS(Int)= 0.00060417 - Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00060453 - ITry= 1 IFail=0 DXMaxC= 1.46D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63193 0.00034 0.00000 -0.00424 0.00002 2.63195 - R2 5.85217 0.00088 0.00000 0.00000 -0.00000 5.85217 - R3 5.30390 0.00187 0.00000 0.00000 -0.00000 5.30390 - R4 7.15121 -0.00016 0.00000 0.00000 0.00000 7.15121 - R5 7.59166 0.00140 0.00000 0.00000 0.00000 7.59166 - R6 4.73047 0.00111 0.00000 0.00000 0.00000 4.73048 - R7 6.77370 -0.00076 0.00000 0.00000 -0.00000 6.77370 - R8 1.82304 0.00117 0.00000 0.00000 0.00000 1.82304 - R9 2.19858 -0.00292 0.00000 0.04294 0.04386 2.24243 - R10 2.82680 -0.00066 0.00000 0.00377 0.00353 2.83034 - R11 2.58636 0.00357 0.00000 -0.10078 -0.10115 2.48521 - R12 2.05439 -0.00012 0.00000 0.00192 0.00006 2.05445 - R13 2.05376 0.00043 0.00000 -0.00558 -0.00349 2.05027 - R14 4.16380 -0.00016 0.00000 0.00000 0.00000 4.16380 - R15 4.17662 0.00010 0.00000 0.00000 0.00000 4.17662 - R16 2.06698 -0.00052 0.00000 0.00000 0.00000 2.06698 - R17 2.05606 0.00041 0.00000 0.00000 -0.00000 2.05606 - R18 2.05706 0.00022 0.00000 0.00000 -0.00000 2.05706 - R19 7.31653 0.00002 0.00000 0.00000 -0.00000 7.31653 - R20 3.43661 0.00022 0.00000 0.00000 -0.00000 3.43660 - R21 4.92366 -0.00012 0.00000 0.00000 0.00000 4.92366 - R22 4.75631 -0.00052 0.00000 0.00000 -0.00000 4.75631 - R23 5.84582 0.00004 0.00000 0.00000 0.00000 5.84582 - R24 5.75604 -0.00075 0.00000 0.00000 -0.00000 5.75604 - R25 4.98996 -0.00006 0.00000 0.00000 -0.00000 4.98995 - R26 5.83227 0.00019 0.00000 0.00000 0.00000 5.83227 - R27 4.75792 0.00025 0.00000 0.00000 0.00000 4.75792 - R28 7.89736 -0.00076 0.00000 0.00000 0.00000 7.89736 - R29 3.33459 0.00003 0.00000 0.00000 -0.00000 3.33459 - R30 3.33254 -0.00022 0.00000 0.00000 -0.00000 3.33253 - R31 8.95744 -0.00020 0.00000 0.00000 0.00000 8.95744 - R32 3.33862 0.00054 0.00000 0.00000 0.00001 3.33863 - R33 6.34480 -0.00017 0.00000 0.00000 0.00000 6.34480 - R34 8.36845 -0.00019 0.00000 0.00000 -0.00000 8.36845 - A1 1.80095 0.00046 0.00000 -0.01947 -0.02042 1.78053 - A2 1.82776 -0.00533 0.00000 -0.05613 -0.05773 1.77002 - A3 1.84222 -0.00340 0.00000 -0.05929 -0.05675 1.78547 - A4 2.02788 0.00042 0.00000 -0.00392 -0.00256 2.02531 - A5 2.03857 0.00028 0.00000 0.00085 -0.00032 2.03825 - A6 1.71828 0.00007 0.00000 0.01677 0.01068 1.72896 - A7 1.79848 0.00250 0.00000 0.04562 0.04827 1.84675 - A8 1.98185 -0.00004 0.00000 0.00272 0.00256 1.98441 - A9 1.92974 -0.00006 0.00000 -0.00011 -0.00014 1.92960 - A10 1.92897 -0.00024 0.00000 0.00143 0.00072 1.92969 - A11 1.94334 0.00015 0.00000 -0.00132 -0.00058 1.94276 - A12 1.88411 0.00010 0.00000 0.00000 -0.00000 1.88411 - A13 1.88175 0.00002 0.00000 -0.00000 -0.00000 1.88175 - A14 1.89411 0.00003 0.00000 0.00000 0.00001 1.89412 - A15 2.57727 0.00918 0.00000 0.15628 0.15427 2.73154 - D1 -1.65499 -0.00224 0.00000 -0.10567 -0.09633 -1.75132 - D2 -0.80821 0.00211 0.00000 0.13129 0.13094 -0.67727 - D3 3.05190 -0.00133 0.00000 -0.01551 -0.02074 3.03116 - D4 0.96678 -0.00127 0.00000 -0.01636 -0.02111 0.94567 - D5 -1.13979 -0.00124 0.00000 -0.01645 -0.02122 -1.16101 - D6 1.16922 0.00047 0.00000 0.00206 0.00113 1.17035 - D7 -0.91590 0.00053 0.00000 0.00121 0.00076 -0.91514 - D8 -3.02247 0.00055 0.00000 0.00112 0.00065 -3.02182 - D9 -1.24561 -0.00038 0.00000 0.00141 0.00051 -1.24510 - D10 2.95246 -0.00032 0.00000 0.00056 0.00014 2.95260 - D11 0.84588 -0.00030 0.00000 0.00047 0.00003 0.84592 - D12 -0.53896 0.00048 0.00000 -0.08660 -0.08896 -0.62792 - D13 1.56061 -0.00017 0.00000 -0.10386 -0.10587 1.45474 - D14 -2.68604 0.00052 0.00000 -0.08247 -0.08439 -2.77043 - Item Value Threshold Converged? - Maximum Force 0.008186 0.000450 NO - RMS Force 0.002161 0.000300 NO - Maximum Displacement 0.145881 0.001800 NO - RMS Displacement 0.023103 0.001200 NO - Predicted change in Energy=-1.147791D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:05:40 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.496721 -0.524856 0.327456 - 2 8 0 1.158858 0.454758 -0.603141 - 3 6 0 -1.078725 0.703685 0.361913 - 4 6 0 -1.555277 -0.603883 -0.191635 - 5 1 0 0.110708 0.823168 -0.186271 - 6 1 0 -0.785263 0.700293 1.408719 - 7 1 0 -1.630673 1.589853 0.066642 - 8 1 0 -2.503207 -0.894034 0.270578 - 9 1 0 -0.830337 -1.390295 0.007882 - 10 1 0 -1.713582 -0.544130 -1.266951 - 11 1 0 2.120233 -0.056141 0.895086 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.392769 0.000000 - 3 C 2.853668 2.449505 0.000000 - 4 C 3.096835 2.942208 1.497749 0.000000 - 5 H 2.000529 1.186645 1.315117 2.193629 0.000000 - 6 H 2.806700 2.808465 1.087168 2.203391 1.833536 - 7 H 3.784258 3.085213 1.084954 2.210174 1.919421 - 8 H 4.017331 3.999168 2.142475 1.093801 3.160703 - 9 H 2.503260 2.781091 2.138174 1.088021 2.413023 - 10 H 3.584487 3.112769 2.147856 1.088547 2.522976 - 11 H 0.964710 1.852011 3.330908 3.871738 2.445549 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.818573 0.000000 - 8 H 2.605490 2.640569 0.000000 - 9 H 2.516930 3.086305 1.764590 0.000000 - 10 H 3.093473 2.517782 1.763501 1.766725 0.000000 - 11 H 3.045967 4.179105 4.740071 3.357523 4.428395 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.71D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.488645 -0.538278 0.327271 - 2 8 0 1.155091 0.445457 -0.600528 - 3 6 0 -1.082937 0.698310 0.362474 - 4 6 0 -1.562915 -0.605912 -0.195986 - 5 1 0 0.107576 0.815820 -0.183789 - 6 1 0 -0.790838 0.690544 1.409639 - 7 1 0 -1.631692 1.587191 0.069416 - 8 1 0 -2.512356 -0.894572 0.264055 - 9 1 0 -0.840729 -1.395273 0.001869 - 10 1 0 -1.719642 -0.542121 -1.271301 - 11 1 0 2.112907 -0.073414 0.897239 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0182613 3.8426313 3.5428861 - Leave Link 202 at Thu May 23 12:05:40 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.8385109513 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:05:40 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.57D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:05:41 2019, MaxMem= 671088640 cpu: 6.8 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:05:41 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-41561.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999992 -0.003689 0.001435 0.001121 Ang= -0.47 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.613484309028 - Leave Link 401 at Thu May 23 12:05:42 2019, MaxMem= 671088640 cpu: 16.6 elap: 0.9 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.672766151436 - DIIS: error= 1.46D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.672766151436 IErMin= 1 ErrMin= 1.46D-03 - ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-03 BMatP= 4.65D-03 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.834 Goal= None Shift= 0.000 - Gap= 0.847 Goal= None Shift= 0.000 - GapD= 0.834 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.93D-04 MaxDP=5.55D-03 OVMax= 2.34D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.674337722786 Delta-E= -0.001571571350 Rises=F Damp=F - DIIS: error= 1.38D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.674337722786 IErMin= 2 ErrMin= 1.38D-03 - ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 4.65D-03 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 - Coeff-Com: 0.179D+00 0.821D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.176D+00 0.824D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=8.56D-05 MaxDP=2.61D-03 DE=-1.57D-03 OVMax= 9.25D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.674482213871 Delta-E= -0.000144491085 Rises=F Damp=F - DIIS: error= 7.77D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.674482213871 IErMin= 3 ErrMin= 7.77D-04 - ErrMax= 7.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-04 BMatP= 1.10D-03 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.77D-03 - Coeff-Com: -0.804D-01 0.465D+00 0.616D+00 - Coeff-En: 0.000D+00 0.269D+00 0.731D+00 - Coeff: -0.798D-01 0.463D+00 0.616D+00 - Gap= 0.359 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=4.25D-05 MaxDP=1.98D-03 DE=-1.44D-04 OVMax= 8.65D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.674659939812 Delta-E= -0.000177725941 Rises=F Damp=F - DIIS: error= 3.37D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.674659939812 IErMin= 4 ErrMin= 3.37D-04 - ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-05 BMatP= 7.34D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03 - Coeff-Com: -0.342D-01 0.671D-01 0.241D+00 0.726D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.341D-01 0.669D-01 0.240D+00 0.727D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.80D-05 MaxDP=5.20D-04 DE=-1.78D-04 OVMax= 3.38D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.674679081143 Delta-E= -0.000019141331 Rises=F Damp=F - DIIS: error= 1.62D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.674679081143 IErMin= 5 ErrMin= 1.62D-04 - ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 5.67D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 - Coeff-Com: 0.121D-01-0.151D+00-0.678D-01 0.350D+00 0.856D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.121D-01-0.151D+00-0.677D-01 0.350D+00 0.857D+00 - Gap= 0.359 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=1.68D-05 MaxDP=4.48D-04 DE=-1.91D-05 OVMax= 2.93D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.674688862378 Delta-E= -0.000009781234 Rises=F Damp=F - DIIS: error= 5.69D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.674688862378 IErMin= 6 ErrMin= 5.69D-05 - ErrMax= 5.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 1.79D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.118D-01-0.695D-01-0.619D-01-0.463D-01 0.228D+00 0.937D+00 - Coeff: 0.118D-01-0.695D-01-0.619D-01-0.463D-01 0.228D+00 0.937D+00 - Gap= 0.359 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=8.14D-06 MaxDP=2.64D-04 DE=-9.78D-06 OVMax= 1.92D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 7 Pass 1 IDiag 1: - E= -230.674692212596 Delta-E= -0.000003350219 Rises=F Damp=F - DIIS: error= 2.21D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.674692212596 IErMin= 1 ErrMin= 2.21D-05 - ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 1.01D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.359 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=8.14D-06 MaxDP=2.64D-04 DE=-3.35D-06 OVMax= 3.46D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.674692469936 Delta-E= -0.000000257340 Rises=F Damp=F - DIIS: error= 1.27D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.674692469936 IErMin= 2 ErrMin= 1.27D-05 - ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 1.01D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.215D+00 0.785D+00 - Coeff: 0.215D+00 0.785D+00 - Gap= 0.359 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=1.20D-06 MaxDP=5.41D-05 DE=-2.57D-07 OVMax= 3.01D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.674692536542 Delta-E= -0.000000066606 Rises=F Damp=F - DIIS: error= 1.18D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.674692536542 IErMin= 3 ErrMin= 1.18D-05 - ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 2.11D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.763D-01 0.385D+00 0.691D+00 - Coeff: -0.763D-01 0.385D+00 0.691D+00 - Gap= 0.359 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=7.98D-07 MaxDP=2.01D-05 DE=-6.66D-08 OVMax= 1.27D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.674692576481 Delta-E= -0.000000039940 Rises=F Damp=F - DIIS: error= 3.68D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.674692576481 IErMin= 4 ErrMin= 3.68D-06 - ErrMax= 3.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 1.13D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.284D-01-0.707D-01-0.357D-01 0.113D+01 - Coeff: -0.284D-01-0.707D-01-0.357D-01 0.113D+01 - Gap= 0.359 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=5.85D-07 MaxDP=3.01D-05 DE=-3.99D-08 OVMax= 1.75D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.674692591719 Delta-E= -0.000000015237 Rises=F Damp=F - DIIS: error= 3.02D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.674692591719 IErMin= 5 ErrMin= 3.02D-06 - ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-09 BMatP= 1.03D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.185D-01-0.202D+00-0.362D+00 0.619D+00 0.927D+00 - Coeff: 0.185D-01-0.202D+00-0.362D+00 0.619D+00 0.927D+00 - Gap= 0.359 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=5.14D-07 MaxDP=2.11D-05 DE=-1.52D-08 OVMax= 1.35D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.674692598689 Delta-E= -0.000000006971 Rises=F Damp=F - DIIS: error= 8.60D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.674692598689 IErMin= 6 ErrMin= 8.60D-07 - ErrMax= 8.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 7.27D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.134D-01-0.866D-01-0.174D+00 0.131D+00 0.470D+00 0.647D+00 - Coeff: 0.134D-01-0.866D-01-0.174D+00 0.131D+00 0.470D+00 0.647D+00 - Gap= 0.359 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=1.36D-07 MaxDP=6.89D-06 DE=-6.97D-09 OVMax= 3.38D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.674692599541 Delta-E= -0.000000000851 Rises=F Damp=F - DIIS: error= 5.46D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.674692599541 IErMin= 7 ErrMin= 5.46D-07 - ErrMax= 5.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 1.30D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.170D-02 0.389D-01 0.680D-01-0.185D+00-0.133D+00 0.231D+00 - Coeff-Com: 0.981D+00 - Coeff: -0.170D-02 0.389D-01 0.680D-01-0.185D+00-0.133D+00 0.231D+00 - Coeff: 0.981D+00 - Gap= 0.359 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=1.05D-07 MaxDP=4.34D-06 DE=-8.51D-10 OVMax= 2.56D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.674692599926 Delta-E= -0.000000000386 Rises=F Damp=F - DIIS: error= 2.76D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.674692599926 IErMin= 8 ErrMin= 2.76D-07 - ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-11 BMatP= 2.93D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.430D-02 0.349D-01 0.738D-01-0.103D+00-0.152D+00-0.104D+00 - Coeff-Com: 0.183D+00 0.107D+01 - Coeff: -0.430D-02 0.349D-01 0.738D-01-0.103D+00-0.152D+00-0.104D+00 - Coeff: 0.183D+00 0.107D+01 - Gap= 0.359 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=6.58D-08 MaxDP=2.52D-06 DE=-3.86D-10 OVMax= 1.92D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.674692600050 Delta-E= -0.000000000123 Rises=F Damp=F - DIIS: error= 1.28D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.674692600050 IErMin= 9 ErrMin= 1.28D-07 - ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 7.17D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.653D-03-0.144D-01-0.190D-01 0.488D-01 0.627D-01-0.552D-01 - Coeff-Com: -0.355D+00-0.677D-01 0.140D+01 - Coeff: 0.653D-03-0.144D-01-0.190D-01 0.488D-01 0.627D-01-0.552D-01 - Coeff: -0.355D+00-0.677D-01 0.140D+01 - Gap= 0.359 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=4.46D-08 MaxDP=1.42D-06 DE=-1.23D-10 OVMax= 1.29D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.674692600084 Delta-E= -0.000000000034 Rises=F Damp=F - DIIS: error= 3.08D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.674692600084 IErMin=10 ErrMin= 3.08D-08 - ErrMax= 3.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-13 BMatP= 1.67D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.290D-03-0.160D-02-0.466D-02 0.282D-02 0.981D-02 0.149D-01 - Coeff-Com: 0.138D-01-0.914D-01-0.963D-01 0.115D+01 - Coeff: 0.290D-03-0.160D-02-0.466D-02 0.282D-02 0.981D-02 0.149D-01 - Coeff: 0.138D-01-0.914D-01-0.963D-01 0.115D+01 - Gap= 0.359 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=6.98D-09 MaxDP=1.86D-07 DE=-3.40D-11 OVMax= 1.83D-06 - - SCF Done: E(UM062X) = -230.674692600 A.U. after 16 cycles - NFock= 16 Conv=0.70D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 - = 0.000000000000E+00 - KE= 2.294897615116D+02 PE=-8.029646411394D+02 EE= 2.119616760765D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7597, after 0.7500 - Leave Link 502 at Thu May 23 12:06:31 2019, MaxMem= 671088640 cpu: 663.9 elap: 49.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:06:31 2019, MaxMem= 671088640 cpu: 6.3 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:06:31 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:06:39 2019, MaxMem= 671088640 cpu: 140.6 elap: 7.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-2.30248556D-01 2.89163710D-01 6.46608540D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.004708711 0.001488269 -0.002694411 - 2 8 0.001447603 -0.000226635 0.001344002 - 3 6 -0.001106079 0.001315207 0.000327083 - 4 6 -0.002950072 -0.000391891 0.001116075 - 5 1 -0.000125966 -0.000953794 -0.001971884 - 6 1 -0.001181063 0.000002056 0.000407472 - 7 1 -0.000250505 0.000831625 -0.000122536 - 8 1 -0.000281850 -0.000508266 -0.000204964 - 9 1 0.000100818 -0.000368918 0.000271074 - 10 1 -0.000060422 0.000194139 -0.000073944 - 11 1 -0.000301175 -0.001381792 0.001602034 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.004708711 RMS 0.001360920 - Leave Link 716 at Thu May 23 12:06:39 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002321310 RMS 0.000759535 - Search for a saddle point. - Step number 2 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 - ITU= 0 0 - Eigenvalues --- -0.06511 0.00373 0.04396 0.05261 0.09784 - Eigenvalues --- 0.16809 0.18452 0.19565 0.315091000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - R11 R9 R1 D11 A15 - 1 0.70972 -0.65919 0.11379 -0.07338 0.07112 - A3 D7 D9 D6 A6 - 1 -0.07083 0.06802 -0.06392 0.05642 -0.05600 - RFO step: Lambda0=3.710590284D-06 Lambda=-1.04006924D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00466861 RMS(Int)= 0.00020735 - Iteration 2 RMS(Cart)= 0.00013862 RMS(Int)= 0.00013788 - Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013788 - Iteration 1 RMS(Cart)= 0.00004323 RMS(Int)= 0.00002766 - Iteration 2 RMS(Cart)= 0.00001215 RMS(Int)= 0.00003035 - Iteration 3 RMS(Cart)= 0.00000480 RMS(Int)= 0.00003275 - Iteration 4 RMS(Cart)= 0.00000240 RMS(Int)= 0.00003416 - Iteration 5 RMS(Cart)= 0.00000138 RMS(Int)= 0.00003501 - Iteration 6 RMS(Cart)= 0.00000085 RMS(Int)= 0.00003555 - ITry= 1 IFail=0 DXMaxC= 2.44D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63195 -0.00115 0.00000 -0.00359 -0.00333 2.62862 - R2 5.85217 0.00121 0.00000 0.00000 0.00000 5.85217 - R3 5.30390 0.00208 0.00000 0.00000 -0.00000 5.30389 - R4 7.15121 -0.00036 0.00000 0.00000 -0.00000 7.15121 - R5 7.59166 0.00166 0.00000 0.00000 0.00000 7.59166 - R6 4.73048 0.00155 0.00000 0.00000 0.00000 4.73048 - R7 6.77370 -0.00055 0.00000 0.00000 -0.00000 6.77370 - R8 1.82304 0.00062 0.00000 0.00000 -0.00000 1.82304 - R9 2.24243 0.00061 0.00000 0.00798 0.00792 2.25035 - R10 2.83034 0.00030 0.00000 0.00171 0.00170 2.83203 - R11 2.48521 0.00147 0.00000 0.00086 0.00072 2.48593 - R12 2.05445 0.00024 0.00000 0.00179 0.00166 2.05611 - R13 2.05027 -0.00041 0.00000 -0.00091 -0.00077 2.04950 - R14 4.16380 -0.00020 0.00000 0.00000 -0.00000 4.16380 - R15 4.17662 0.00017 0.00000 0.00000 0.00000 4.17662 - R16 2.06698 -0.00049 0.00000 0.00000 -0.00000 2.06698 - R17 2.05606 0.00040 0.00000 0.00000 -0.00000 2.05606 - R18 2.05706 0.00007 0.00000 0.00000 0.00000 2.05706 - R19 7.31653 0.00015 0.00000 0.00000 0.00000 7.31653 - R20 3.43660 0.00007 0.00000 0.00000 0.00000 3.43661 - R21 4.92366 -0.00008 0.00000 0.00000 0.00000 4.92366 - R22 4.75631 -0.00032 0.00000 0.00000 0.00000 4.75631 - R23 5.84582 -0.00023 0.00000 0.00000 -0.00000 5.84582 - R24 5.75604 -0.00044 0.00000 0.00000 -0.00000 5.75604 - R25 4.98995 0.00051 0.00000 0.00000 -0.00000 4.98995 - R26 5.83227 0.00022 0.00000 0.00000 0.00000 5.83227 - R27 4.75792 0.00004 0.00000 0.00000 0.00000 4.75792 - R28 7.89736 0.00102 0.00000 0.00000 0.00000 7.89736 - R29 3.33459 -0.00010 0.00000 0.00000 0.00000 3.33459 - R30 3.33253 -0.00021 0.00000 0.00000 -0.00000 3.33253 - R31 8.95744 -0.00081 0.00000 0.00000 0.00000 8.95744 - R32 3.33863 0.00032 0.00000 0.00000 -0.00000 3.33863 - R33 6.34480 -0.00108 0.00000 0.00000 -0.00000 6.34480 - R34 8.36845 0.00069 0.00000 0.00000 -0.00000 8.36845 - A1 1.78053 0.00232 0.00000 -0.00267 -0.00259 1.77793 - A2 1.77002 -0.00068 0.00000 -0.00172 -0.00212 1.76790 - A3 1.78547 0.00100 0.00000 -0.01202 -0.01196 1.77351 - A4 2.02531 -0.00052 0.00000 -0.00236 -0.00226 2.02306 - A5 2.03825 0.00018 0.00000 -0.00066 -0.00074 2.03752 - A6 1.72896 -0.00054 0.00000 0.01406 0.01369 1.74265 - A7 1.84675 -0.00031 0.00000 0.00377 0.00399 1.85073 - A8 1.98441 0.00019 0.00000 -0.00066 -0.00066 1.98374 - A9 1.92960 0.00037 0.00000 0.00135 0.00134 1.93094 - A10 1.92969 -0.00011 0.00000 -0.00022 -0.00026 1.92943 - A11 1.94276 -0.00029 0.00000 -0.00112 -0.00106 1.94170 - A12 1.88411 -0.00001 0.00000 -0.00000 0.00000 1.88411 - A13 1.88175 0.00011 0.00000 0.00000 -0.00000 1.88175 - A14 1.89412 -0.00005 0.00000 -0.00000 -0.00000 1.89412 - A15 2.73154 0.00134 0.00000 0.01340 0.01281 2.74435 - D1 -1.75132 0.00081 0.00000 -0.01883 -0.01849 -1.76981 - D2 -0.67727 0.00218 0.00000 0.07545 0.07546 -0.60182 - D3 3.03116 -0.00029 0.00000 0.00680 0.00640 3.03756 - D4 0.94567 -0.00044 0.00000 0.00607 0.00571 0.95138 - D5 -1.16101 -0.00011 0.00000 0.00696 0.00659 -1.15441 - D6 1.17035 -0.00004 0.00000 -0.00192 -0.00195 1.16840 - D7 -0.91514 -0.00019 0.00000 -0.00265 -0.00265 -0.91779 - D8 -3.02182 0.00014 0.00000 -0.00175 -0.00176 -3.02358 - D9 -1.24510 0.00007 0.00000 0.00316 0.00307 -1.24203 - D10 2.95260 -0.00007 0.00000 0.00243 0.00238 2.95497 - D11 0.84592 0.00026 0.00000 0.00332 0.00327 0.84918 - D12 -0.62792 0.00056 0.00000 -0.07199 -0.07206 -0.69997 - D13 1.45474 0.00012 0.00000 -0.07340 -0.07357 1.38117 - D14 -2.77043 0.00001 0.00000 -0.06717 -0.06729 -2.83772 - Item Value Threshold Converged? - Maximum Force 0.001225 0.000450 NO - RMS Force 0.000343 0.000300 NO - Maximum Displacement 0.024379 0.001800 NO - RMS Displacement 0.004693 0.001200 NO - Predicted change in Energy=-5.132462D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:06:39 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.496301 -0.523287 0.328758 - 2 8 0 1.167407 0.456053 -0.602704 - 3 6 0 -1.078176 0.705002 0.363282 - 4 6 0 -1.555568 -0.602981 -0.190992 - 5 1 0 0.105955 0.814620 -0.199171 - 6 1 0 -0.786457 0.699131 1.411475 - 7 1 0 -1.632055 1.590325 0.070600 - 8 1 0 -2.503441 -0.894284 0.270609 - 9 1 0 -0.830288 -1.389350 0.007458 - 10 1 0 -1.713710 -0.541671 -1.266246 - 11 1 0 2.119489 -0.055139 0.897211 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.391007 0.000000 - 3 C 2.852686 2.457182 0.000000 - 4 C 3.096836 2.950533 1.498647 0.000000 - 5 H 2.000441 1.190835 1.315499 2.184106 0.000000 - 6 H 2.806700 2.816662 1.088045 2.203390 1.844971 - 7 H 3.784258 3.094656 1.084547 2.210174 1.922283 - 8 H 4.017332 4.007644 2.144221 1.093800 3.154362 - 9 H 2.503260 2.787219 2.138777 1.088020 2.403483 - 10 H 3.584487 3.120349 2.147896 1.088549 2.507859 - 11 H 0.964710 1.848654 3.329858 3.871739 2.452112 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.818573 0.000000 - 8 H 2.605490 2.640568 0.000000 - 9 H 2.516930 3.086305 1.764591 0.000000 - 10 H 3.093473 2.517782 1.763501 1.766725 0.000000 - 11 H 3.045967 4.179105 4.740072 3.357523 4.428394 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.91D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.485913 -0.538989 0.328598 - 2 8 0 1.162762 0.445464 -0.599478 - 3 6 0 -1.083793 0.699254 0.362981 - 4 6 0 -1.565178 -0.604549 -0.197652 - 5 1 0 0.101904 0.806534 -0.196618 - 6 1 0 -0.794239 0.687919 1.411728 - 7 1 0 -1.633598 1.587944 0.072834 - 8 1 0 -2.515126 -0.894024 0.260825 - 9 1 0 -0.843393 -1.394572 -0.000981 - 10 1 0 -1.720886 -0.538190 -1.272961 - 11 1 0 2.109771 -0.075638 0.900238 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0145091 3.8337609 3.5363706 - Leave Link 202 at Thu May 23 12:06:39 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.7849228893 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:06:39 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.60D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:06:39 2019, MaxMem= 671088640 cpu: 7.7 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:06:39 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-41561.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 1.000000 -0.000407 0.000635 0.000489 Ang= -0.10 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.613594316052 - Leave Link 401 at Thu May 23 12:06:40 2019, MaxMem= 671088640 cpu: 14.3 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.674691627166 - DIIS: error= 2.54D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.674691627166 IErMin= 1 ErrMin= 2.54D-04 - ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 1.54D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.839 Goal= None Shift= 0.000 - Gap= 0.864 Goal= None Shift= 0.000 - RMSDP=3.83D-05 MaxDP=9.53D-04 OVMax= 2.65D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.674745498929 Delta-E= -0.000053871762 Rises=F Damp=F - DIIS: error= 9.49D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.674745498929 IErMin= 2 ErrMin= 9.49D-05 - ErrMax= 9.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-06 BMatP= 1.54D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.781D-01 0.108D+01 - Coeff: -0.781D-01 0.108D+01 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.12D-05 MaxDP=3.26D-04 DE=-5.39D-05 OVMax= 9.99D-04 - - Cycle 3 Pass 0 IDiag 1: - E= -230.674748201277 Delta-E= -0.000002702348 Rises=F Damp=F - DIIS: error= 6.60D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.674748201277 IErMin= 3 ErrMin= 6.60D-05 - ErrMax= 6.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-06 BMatP= 8.90D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.826D-01 0.584D+00 0.498D+00 - Coeff: -0.826D-01 0.584D+00 0.498D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=4.00D-06 MaxDP=1.73D-04 DE=-2.70D-06 OVMax= 6.02D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -230.674752631274 Delta-E= -0.000004429997 Rises=F Damp=F - DIIS: error= 4.05D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.674752631274 IErMin= 1 ErrMin= 4.05D-05 - ErrMax= 4.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 1.35D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=4.00D-06 MaxDP=1.73D-04 DE=-4.43D-06 OVMax= 3.05D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.674752823822 Delta-E= -0.000000192548 Rises=F Damp=F - DIIS: error= 2.34D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.674752823822 IErMin= 2 ErrMin= 2.34D-05 - ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 1.35D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.472D+00 0.528D+00 - Coeff: 0.472D+00 0.528D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.52D-06 MaxDP=6.00D-05 DE=-1.93D-07 OVMax= 2.01D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.674753020148 Delta-E= -0.000000196326 Rises=F Damp=F - DIIS: error= 1.65D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.674753020148 IErMin= 3 ErrMin= 1.65D-05 - ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 1.14D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.103D+00 0.258D+00 0.845D+00 - Coeff: -0.103D+00 0.258D+00 0.845D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.03D-06 MaxDP=2.99D-05 DE=-1.96D-07 OVMax= 1.70D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.674753080104 Delta-E= -0.000000059956 Rises=F Damp=F - DIIS: error= 4.71D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.674753080104 IErMin= 4 ErrMin= 4.71D-06 - ErrMax= 4.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-09 BMatP= 1.98D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.368D-02-0.111D+00-0.359D+00 0.147D+01 - Coeff: -0.368D-02-0.111D+00-0.359D+00 0.147D+01 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=6.99D-07 MaxDP=2.23D-05 DE=-6.00D-08 OVMax= 1.54D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.674753092374 Delta-E= -0.000000012271 Rises=F Damp=F - DIIS: error= 1.24D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.674753092374 IErMin= 5 ErrMin= 1.24D-06 - ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 8.89D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.160D-01-0.708D-01-0.244D+00 0.472D+00 0.828D+00 - Coeff: 0.160D-01-0.708D-01-0.244D+00 0.472D+00 0.828D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=2.03D-07 MaxDP=9.24D-06 DE=-1.23D-08 OVMax= 6.08D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.674753093897 Delta-E= -0.000000001523 Rises=F Damp=F - DIIS: error= 8.57D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.674753093897 IErMin= 6 ErrMin= 8.57D-07 - ErrMax= 8.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-10 BMatP= 1.71D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.595D-02-0.115D-01-0.450D-01-0.633D-01 0.353D+00 0.761D+00 - Coeff: 0.595D-02-0.115D-01-0.450D-01-0.633D-01 0.353D+00 0.761D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=9.61D-08 MaxDP=3.27D-06 DE=-1.52D-09 OVMax= 2.16D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.674753094237 Delta-E= -0.000000000339 Rises=F Damp=F - DIIS: error= 2.84D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.674753094237 IErMin= 7 ErrMin= 2.84D-07 - ErrMax= 2.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-11 BMatP= 5.55D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.236D-02 0.175D-01 0.548D-01-0.139D+00-0.121D+00 0.182D+00 - Coeff-Com: 0.101D+01 - Coeff: -0.236D-02 0.175D-01 0.548D-01-0.139D+00-0.121D+00 0.182D+00 - Coeff: 0.101D+01 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=5.06D-08 MaxDP=2.40D-06 DE=-3.39D-10 OVMax= 1.36D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.674753094341 Delta-E= -0.000000000105 Rises=F Damp=F - DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.674753094341 IErMin= 8 ErrMin= 1.68D-07 - ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 7.86D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.155D-02 0.470D-02 0.170D-01-0.124D-01-0.916D-01-0.713D-01 - Coeff-Com: 0.932D-01 0.106D+01 - Coeff: -0.155D-02 0.470D-02 0.170D-01-0.124D-01-0.916D-01-0.713D-01 - Coeff: 0.932D-01 0.106D+01 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=2.91D-08 MaxDP=1.21D-06 DE=-1.05D-10 OVMax= 6.91D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -230.674753094374 Delta-E= -0.000000000033 Rises=F Damp=F - DIIS: error= 1.02D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.674753094374 IErMin= 9 ErrMin= 1.02D-07 - ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-12 BMatP= 1.79D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.684D-03-0.595D-02-0.179D-01 0.503D-01 0.290D-01-0.504D-01 - Coeff-Com: -0.385D+00 0.189D+00 0.119D+01 - Coeff: 0.684D-03-0.595D-02-0.179D-01 0.503D-01 0.290D-01-0.504D-01 - Coeff: -0.385D+00 0.189D+00 0.119D+01 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=2.22D-08 MaxDP=8.94D-07 DE=-3.31D-11 OVMax= 6.08D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.674753094389 Delta-E= -0.000000000014 Rises=F Damp=F - DIIS: error= 3.57D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.674753094389 IErMin=10 ErrMin= 3.57D-08 - ErrMax= 3.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-12 BMatP= 6.54D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.325D-03-0.942D-03-0.314D-02-0.693D-03 0.212D-01 0.320D-01 - Coeff-Com: -0.186D-01-0.291D+00-0.263D-01 0.129D+01 - Coeff: 0.325D-03-0.942D-03-0.314D-02-0.693D-03 0.212D-01 0.320D-01 - Coeff: -0.186D-01-0.291D+00-0.263D-01 0.129D+01 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.14D-08 MaxDP=4.30D-07 DE=-1.43D-11 OVMax= 3.25D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.674753094390 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 8.63D-09 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.674753094390 IErMin=11 ErrMin= 8.63D-09 - ErrMax= 8.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 1.07D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.795D-04 0.809D-03 0.257D-02-0.799D-02-0.327D-02 0.127D-01 - Coeff-Com: 0.516D-01-0.492D-01-0.176D+00 0.812D-01 0.109D+01 - Coeff: -0.795D-04 0.809D-03 0.257D-02-0.799D-02-0.327D-02 0.127D-01 - Coeff: 0.516D-01-0.492D-01-0.176D+00 0.812D-01 0.109D+01 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=3.13D-09 MaxDP=1.16D-07 DE=-1.36D-12 OVMax= 8.81D-07 - - SCF Done: E(UM062X) = -230.674753094 A.U. after 14 cycles - NFock= 14 Conv=0.31D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294867480788D+02 PE=-8.028518107016D+02 EE= 2.119053866392D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 12:07:27 2019, MaxMem= 671088640 cpu: 646.5 elap: 46.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:07:27 2019, MaxMem= 671088640 cpu: 6.9 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:07:27 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:07:34 2019, MaxMem= 671088640 cpu: 140.5 elap: 7.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-2.29225898D-01 2.82194290D-01 6.43882819D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.005494889 0.001169391 -0.002272181 - 2 8 -0.000013916 -0.000003773 0.000727296 - 3 6 -0.000125862 0.000327276 -0.000159258 - 4 6 -0.003168721 -0.000239910 0.001177934 - 5 1 -0.000332266 -0.000078428 -0.000718660 - 6 1 -0.000891374 0.000169387 -0.000410316 - 7 1 -0.000320256 0.001051980 -0.000262869 - 8 1 -0.000272812 -0.000483892 -0.000174539 - 9 1 0.000100303 -0.000377104 0.000273014 - 10 1 -0.000103292 0.000120285 -0.000093614 - 11 1 -0.000366693 -0.001655211 0.001913194 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.005494889 RMS 0.001336262 - Leave Link 716 at Thu May 23 12:07:34 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - GSVD: received Info= 1 from GESDD. - Internal Forces: Max 0.002677097 RMS 0.000771450 - Search for a saddle point. - Step number 3 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - ITU= 0 0 0 - Eigenvalues --- -0.06517 0.00260 0.04368 0.05263 0.09789 - Eigenvalues --- 0.16776 0.18438 0.19552 0.315111000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - R11 R9 R1 D11 A15 - 1 0.71043 -0.65841 0.11533 -0.07329 0.07008 - D7 A3 D9 A6 D6 - 1 0.06710 -0.06615 -0.06431 -0.05992 0.05516 - RFO step: Lambda0=3.418219003D-08 Lambda=-1.29578974D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00168078 RMS(Int)= 0.00002814 - Iteration 2 RMS(Cart)= 0.00002152 RMS(Int)= 0.00001828 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001828 - Iteration 1 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000372 - Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000408 - Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000446 - ITry= 1 IFail=0 DXMaxC= 1.02D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62862 -0.00033 0.00000 -0.00034 -0.00031 2.62831 - R2 5.85217 0.00127 0.00000 0.00000 0.00000 5.85217 - R3 5.30389 0.00189 0.00000 0.00000 0.00000 5.30389 - R4 7.15121 -0.00032 0.00000 0.00000 -0.00000 7.15121 - R5 7.59166 0.00169 0.00000 0.00000 -0.00000 7.59166 - R6 4.73048 0.00162 0.00000 0.00000 -0.00000 4.73048 - R7 6.77370 -0.00045 0.00000 0.00000 0.00000 6.77370 - R8 1.82304 0.00057 0.00000 0.00000 0.00000 1.82304 - R9 2.25035 -0.00001 0.00000 -0.00174 -0.00175 2.24860 - R10 2.83203 0.00028 0.00000 -0.00023 -0.00024 2.83179 - R11 2.48593 0.00007 0.00000 0.00097 0.00095 2.48688 - R12 2.05611 -0.00008 0.00000 0.00067 0.00065 2.05676 - R13 2.04950 -0.00033 0.00000 -0.00086 -0.00085 2.04865 - R14 4.16380 -0.00029 0.00000 0.00000 -0.00000 4.16380 - R15 4.17662 0.00017 0.00000 0.00000 -0.00000 4.17662 - R16 2.06698 -0.00046 0.00000 0.00000 -0.00000 2.06698 - R17 2.05606 0.00039 0.00000 0.00000 0.00000 2.05606 - R18 2.05706 0.00006 0.00000 0.00000 0.00000 2.05706 - R19 7.31653 0.00016 0.00000 0.00000 0.00000 7.31653 - R20 3.43661 -0.00016 0.00000 0.00000 0.00000 3.43661 - R21 4.92366 -0.00006 0.00000 0.00000 -0.00000 4.92366 - R22 4.75631 -0.00030 0.00000 0.00000 0.00000 4.75631 - R23 5.84582 -0.00039 0.00000 0.00000 0.00000 5.84582 - R24 5.75604 -0.00066 0.00000 0.00000 0.00000 5.75604 - R25 4.98995 0.00052 0.00000 0.00000 0.00000 4.98995 - R26 5.83227 0.00025 0.00000 0.00000 -0.00000 5.83227 - R27 4.75792 0.00006 0.00000 0.00000 -0.00000 4.75792 - R28 7.89736 0.00135 0.00000 0.00000 -0.00000 7.89736 - R29 3.33459 -0.00008 0.00000 0.00000 0.00000 3.33459 - R30 3.33253 -0.00017 0.00000 0.00000 0.00000 3.33253 - R31 8.95744 -0.00095 0.00000 0.00000 -0.00000 8.95744 - R32 3.33863 0.00025 0.00000 0.00000 -0.00000 3.33862 - R33 6.34480 -0.00121 0.00000 0.00000 -0.00000 6.34480 - R34 8.36845 0.00092 0.00000 0.00000 0.00000 8.36845 - A1 1.77793 0.00268 0.00000 -0.00171 -0.00169 1.77625 - A2 1.76790 0.00011 0.00000 0.00361 0.00355 1.77146 - A3 1.77351 0.00156 0.00000 -0.00387 -0.00389 1.76962 - A4 2.02306 -0.00038 0.00000 -0.00025 -0.00024 2.02282 - A5 2.03752 0.00015 0.00000 0.00072 0.00072 2.03823 - A6 1.74265 -0.00077 0.00000 0.00425 0.00423 1.74688 - A7 1.85073 -0.00077 0.00000 -0.00111 -0.00107 1.84967 - A8 1.98374 0.00017 0.00000 0.00014 0.00014 1.98389 - A9 1.93094 0.00035 0.00000 -0.00021 -0.00021 1.93072 - A10 1.92943 -0.00011 0.00000 0.00039 0.00039 1.92982 - A11 1.94170 -0.00025 0.00000 -0.00018 -0.00018 1.94152 - A12 1.88411 -0.00001 0.00000 -0.00000 0.00000 1.88411 - A13 1.88175 0.00013 0.00000 0.00000 0.00000 1.88175 - A14 1.89412 -0.00009 0.00000 -0.00000 -0.00000 1.89412 - A15 2.74435 0.00087 0.00000 0.00204 0.00194 2.74629 - D1 -1.76981 0.00101 0.00000 -0.00741 -0.00741 -1.77722 - D2 -0.60182 0.00225 0.00000 0.03405 0.03406 -0.56776 - D3 3.03756 -0.00015 0.00000 0.00345 0.00341 3.04097 - D4 0.95138 -0.00028 0.00000 0.00334 0.00329 0.95467 - D5 -1.15441 0.00008 0.00000 0.00319 0.00315 -1.15126 - D6 1.16840 0.00000 0.00000 0.00078 0.00078 1.16917 - D7 -0.91779 -0.00014 0.00000 0.00066 0.00066 -0.91712 - D8 -3.02358 0.00022 0.00000 0.00052 0.00052 -3.02306 - D9 -1.24203 0.00001 0.00000 -0.00007 -0.00008 -1.24211 - D10 2.95497 -0.00013 0.00000 -0.00018 -0.00020 2.95478 - D11 0.84918 0.00023 0.00000 -0.00033 -0.00034 0.84884 - D12 -0.69997 0.00072 0.00000 -0.03169 -0.03169 -0.73166 - D13 1.38117 0.00055 0.00000 -0.03176 -0.03177 1.34940 - D14 -2.83772 0.00014 0.00000 -0.03020 -0.03021 -2.86793 - Item Value Threshold Converged? - Maximum Force 0.000306 0.000450 YES - RMS Force 0.000100 0.000300 YES - Maximum Displacement 0.010202 0.001800 NO - RMS Displacement 0.001682 0.001200 NO - Predicted change in Energy=-6.433792D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:07:34 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.496468 -0.523547 0.329041 - 2 8 0 1.168283 0.457797 -0.600317 - 3 6 0 -1.078422 0.705147 0.363629 - 4 6 0 -1.555403 -0.602790 -0.190764 - 5 1 0 0.103712 0.812697 -0.204570 - 6 1 0 -0.786174 0.698848 1.412031 - 7 1 0 -1.631660 1.590460 0.071362 - 8 1 0 -2.503312 -0.894106 0.270755 - 9 1 0 -0.830208 -1.389284 0.007500 - 10 1 0 -1.713526 -0.541200 -1.266005 - 11 1 0 2.119699 -0.055604 0.897616 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.390844 0.000000 - 3 C 2.853234 2.457246 0.000000 - 4 C 3.096836 2.951447 1.498520 0.000000 - 5 H 2.002513 1.189908 1.316001 2.180930 0.000000 - 6 H 2.806700 2.815590 1.088391 2.203389 1.848852 - 7 H 3.784258 3.094149 1.084099 2.210174 1.921605 - 8 H 4.017332 4.008368 2.143957 1.093799 3.152092 - 9 H 2.503260 2.788388 2.138944 1.088021 2.401228 - 10 H 3.584487 3.121851 2.147661 1.088549 2.502406 - 11 H 0.964710 1.847316 3.330445 3.871739 2.456210 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.818574 0.000000 - 8 H 2.605490 2.640569 0.000000 - 9 H 2.516930 3.086304 1.764591 0.000000 - 10 H 3.093473 2.517782 1.763501 1.766723 0.000000 - 11 H 3.045967 4.179105 4.740071 3.357523 4.428395 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.18D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.485892 -0.540054 0.327452 - 2 8 0 1.163348 0.447158 -0.597656 - 3 6 0 -1.084045 0.698924 0.363539 - 4 6 0 -1.565346 -0.604329 -0.198102 - 5 1 0 0.099525 0.804445 -0.202046 - 6 1 0 -0.793689 0.686299 1.412410 - 7 1 0 -1.633162 1.587902 0.074647 - 8 1 0 -2.515250 -0.894043 0.260315 - 9 1 0 -0.843704 -1.394730 -0.002424 - 10 1 0 -1.721305 -0.536830 -1.273304 - 11 1 0 2.110007 -0.077442 0.899411 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0174071 3.8337696 3.5348933 - Leave Link 202 at Thu May 23 12:07:34 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.7872127755 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:07:35 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.61D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:07:35 2019, MaxMem= 671088640 cpu: 7.0 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:07:35 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-41561.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 1.000000 -0.000684 0.000016 0.000020 Ang= -0.08 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - Leave Link 401 at Thu May 23 12:07:35 2019, MaxMem= 671088640 cpu: 3.8 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.674753655027 - DIIS: error= 9.43D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.674753655027 IErMin= 1 ErrMin= 9.43D-05 - ErrMax= 9.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 1.94D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.840 Goal= None Shift= 0.000 - Gap= 0.864 Goal= None Shift= 0.000 - RMSDP=1.40D-05 MaxDP=3.50D-04 OVMax= 9.09D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -230.674760046422 Delta-E= -0.000006391396 Rises=F Damp=F - DIIS: error= 3.14D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.674760046422 IErMin= 2 ErrMin= 3.14D-05 - ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-07 BMatP= 1.94D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.101D+00 0.110D+01 - Coeff: -0.101D+00 0.110D+01 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=3.73D-06 MaxDP=1.31D-04 DE=-6.39D-06 OVMax= 2.81D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -230.674760375414 Delta-E= -0.000000328992 Rises=F Damp=F - DIIS: error= 2.09D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.674760375414 IErMin= 3 ErrMin= 2.09D-05 - ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-07 BMatP= 7.92D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.684D-01 0.483D+00 0.585D+00 - Coeff: -0.684D-01 0.483D+00 0.585D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.12D-06 MaxDP=4.82D-05 DE=-3.29D-07 OVMax= 2.20D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -230.674760469142 Delta-E= -0.000000093728 Rises=F Damp=F - DIIS: error= 1.07D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.674760469142 IErMin= 4 ErrMin= 1.07D-05 - ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-08 BMatP= 4.13D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.680D-02-0.482D-01 0.277D+00 0.778D+00 - Coeff: -0.680D-02-0.482D-01 0.277D+00 0.778D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=7.37D-07 MaxDP=1.89D-05 DE=-9.37D-08 OVMax= 1.40D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.674760500148 Delta-E= -0.000000031006 Rises=F Damp=F - DIIS: error= 2.91D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.674760500148 IErMin= 5 ErrMin= 2.91D-06 - ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 8.55D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.902D-02-0.111D+00 0.481D-01 0.316D+00 0.739D+00 - Coeff: 0.902D-02-0.111D+00 0.481D-01 0.316D+00 0.739D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=4.14D-07 MaxDP=1.49D-05 DE=-3.10D-08 OVMax= 9.84D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -230.674760509771 Delta-E= -0.000000009623 Rises=F Damp=F - DIIS: error= 1.87D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.674760509771 IErMin= 6 ErrMin= 1.87D-06 - ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-09 BMatP= 1.45D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.480D-02-0.275D-01-0.429D-01-0.127D+00 0.245D+00 0.948D+00 - Coeff: 0.480D-02-0.275D-01-0.429D-01-0.127D+00 0.245D+00 0.948D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=3.52D-07 MaxDP=1.09D-05 DE=-9.62D-09 OVMax= 1.04D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.674760514903 Delta-E= -0.000000005133 Rises=F Damp=F - DIIS: error= 1.29D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.674760514903 IErMin= 7 ErrMin= 1.29D-06 - ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 4.08D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.278D-02 0.357D-01-0.185D-01-0.152D+00-0.271D+00 0.203D+00 - Coeff-Com: 0.121D+01 - Coeff: -0.278D-02 0.357D-01-0.185D-01-0.152D+00-0.271D+00 0.203D+00 - Coeff: 0.121D+01 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=3.15D-07 MaxDP=1.03D-05 DE=-5.13D-09 OVMax= 8.84D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -230.674760517231 Delta-E= -0.000000002328 Rises=F Damp=F - DIIS: error= 5.59D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.674760517231 IErMin= 8 ErrMin= 5.59D-07 - ErrMax= 5.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 1.23D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.172D-02 0.139D-01 0.348D-02-0.694D-02-0.109D+00-0.128D+00 - Coeff-Com: 0.288D+00 0.940D+00 - Coeff: -0.172D-02 0.139D-01 0.348D-02-0.694D-02-0.109D+00-0.128D+00 - Coeff: 0.288D+00 0.940D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.02D-07 MaxDP=4.13D-06 DE=-2.33D-09 OVMax= 2.90D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.674760517566 Delta-E= -0.000000000335 Rises=F Damp=F - DIIS: error= 2.86D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.674760517566 IErMin= 9 ErrMin= 2.86D-07 - ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-11 BMatP= 2.15D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.479D-03-0.841D-02 0.488D-02 0.470D-01 0.633D-01-0.921D-01 - Coeff-Com: -0.313D+00 0.171D+00 0.113D+01 - Coeff: 0.479D-03-0.841D-02 0.488D-02 0.470D-01 0.633D-01-0.921D-01 - Coeff: -0.313D+00 0.171D+00 0.113D+01 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=6.36D-08 MaxDP=3.12D-06 DE=-3.35D-10 OVMax= 1.51D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.674760517666 Delta-E= -0.000000000100 Rises=F Damp=F - DIIS: error= 9.51D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.674760517666 IErMin=10 ErrMin= 9.51D-08 - ErrMax= 9.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-12 BMatP= 5.42D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.306D-03-0.284D-02-0.150D-02 0.459D-02 0.229D-01 0.154D-01 - Coeff-Com: -0.560D-01-0.176D+00 0.717D-01 0.112D+01 - Coeff: 0.306D-03-0.284D-02-0.150D-02 0.459D-02 0.229D-01 0.154D-01 - Coeff: -0.560D-01-0.176D+00 0.717D-01 0.112D+01 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=2.22D-08 MaxDP=1.14D-06 DE=-1.00D-10 OVMax= 5.96D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -230.674760517675 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 4.27D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.674760517675 IErMin=11 ErrMin= 4.27D-08 - ErrMax= 4.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 8.00D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.102D-03 0.157D-02-0.125D-02-0.689D-02-0.119D-01 0.902D-02 - Coeff-Com: 0.608D-01-0.143D-01-0.179D+00-0.165D+00 0.131D+01 - Coeff: -0.102D-03 0.157D-02-0.125D-02-0.689D-02-0.119D-01 0.902D-02 - Coeff: 0.608D-01-0.143D-01-0.179D+00-0.165D+00 0.131D+01 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=9.16D-09 MaxDP=4.26D-07 DE=-8.36D-12 OVMax= 2.52D-06 - - SCF Done: E(UM062X) = -230.674760518 A.U. after 11 cycles - NFock= 11 Conv=0.92D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294878196957D+02 PE=-8.028572786053D+02 EE= 2.119074856164D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 12:08:14 2019, MaxMem= 671088640 cpu: 565.2 elap: 38.9 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:08:15 2019, MaxMem= 671088640 cpu: 6.6 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:08:15 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:08:22 2019, MaxMem= 671088640 cpu: 142.1 elap: 7.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-2.31489038D-01 2.80159013D-01 6.42590459D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.005443870 0.001352492 -0.002101060 - 2 8 -0.000110767 0.000104352 0.000096513 - 3 6 -0.000057152 0.000023692 0.000043185 - 4 6 -0.003349928 -0.000289499 0.001151150 - 5 1 0.000120496 -0.000088346 -0.000138327 - 6 1 -0.000819697 0.000220878 -0.000738484 - 7 1 -0.000527510 0.001263848 -0.000349850 - 8 1 -0.000290955 -0.000528079 -0.000183824 - 9 1 0.000114950 -0.000353896 0.000288586 - 10 1 -0.000122897 0.000096421 -0.000102086 - 11 1 -0.000400410 -0.001801863 0.002034197 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.005443870 RMS 0.001348994 - Leave Link 716 at Thu May 23 12:08:22 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - GSVD: received Info= 1 from GESDD. - Internal Forces: Max 0.002883786 RMS 0.000803491 - Search for a saddle point. - Step number 4 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - ITU= 0 0 0 0 - Eigenvalues --- -0.06520 0.00229 0.04330 0.05245 0.09774 - Eigenvalues --- 0.16746 0.18433 0.19522 0.315141000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - R11 R9 R1 D11 A15 - 1 0.70990 -0.65885 0.11596 -0.07347 0.07101 - D7 A3 D9 A6 D6 - 1 0.06717 -0.06609 -0.06450 -0.06005 0.05518 - RFO step: Lambda0=2.552544983D-07 Lambda=-3.08081246D-07. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00032260 RMS(Int)= 0.00000097 - Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000055 - Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000076 - ITry= 1 IFail=0 DXMaxC= 1.86D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62831 -0.00019 0.00000 -0.00011 -0.00011 2.62821 - R2 5.85217 0.00128 0.00000 0.00000 0.00000 5.85217 - R3 5.30389 0.00178 0.00000 0.00000 0.00000 5.30390 - R4 7.15121 -0.00038 0.00000 0.00000 -0.00000 7.15121 - R5 7.59166 0.00174 0.00000 0.00000 -0.00000 7.59166 - R6 4.73048 0.00170 0.00000 0.00000 -0.00000 4.73047 - R7 6.77370 -0.00047 0.00000 0.00000 0.00000 6.77370 - R8 1.82304 0.00056 0.00000 0.00000 -0.00000 1.82304 - R9 2.24860 0.00002 0.00000 0.00099 0.00099 2.24959 - R10 2.83179 0.00032 0.00000 0.00010 0.00010 2.83190 - R11 2.48688 0.00033 0.00000 -0.00190 -0.00190 2.48498 - R12 2.05676 -0.00029 0.00000 0.00008 0.00008 2.05684 - R13 2.04865 -0.00015 0.00000 0.00002 0.00002 2.04867 - R14 4.16380 -0.00030 0.00000 0.00000 -0.00000 4.16380 - R15 4.17662 0.00022 0.00000 0.00000 -0.00000 4.17662 - R16 2.06698 -0.00047 0.00000 0.00000 -0.00000 2.06698 - R17 2.05606 0.00037 0.00000 0.00000 0.00000 2.05606 - R18 2.05706 0.00007 0.00000 0.00000 -0.00000 2.05706 - R19 7.31653 0.00016 0.00000 0.00000 0.00000 7.31653 - R20 3.43661 -0.00020 0.00000 0.00000 0.00000 3.43661 - R21 4.92366 -0.00003 0.00000 0.00000 -0.00000 4.92366 - R22 4.75631 -0.00032 0.00000 0.00000 0.00000 4.75631 - R23 5.84582 -0.00044 0.00000 0.00000 -0.00000 5.84582 - R24 5.75604 -0.00078 0.00000 0.00000 0.00000 5.75604 - R25 4.98995 0.00055 0.00000 0.00000 0.00000 4.98995 - R26 5.83227 0.00028 0.00000 0.00000 -0.00000 5.83227 - R27 4.75792 0.00008 0.00000 0.00000 -0.00000 4.75792 - R28 7.89736 0.00148 0.00000 0.00000 -0.00000 7.89736 - R29 3.33459 -0.00007 0.00000 0.00000 0.00000 3.33459 - R30 3.33253 -0.00017 0.00000 0.00000 0.00000 3.33253 - R31 8.95744 -0.00101 0.00000 0.00000 -0.00000 8.95744 - R32 3.33862 0.00025 0.00000 0.00000 -0.00000 3.33862 - R33 6.34480 -0.00127 0.00000 0.00000 -0.00000 6.34480 - R34 8.36845 0.00100 0.00000 0.00000 0.00000 8.36845 - A1 1.77625 0.00288 0.00000 -0.00039 -0.00039 1.77586 - A2 1.77146 -0.00021 0.00000 0.00031 0.00031 1.77177 - A3 1.76962 0.00164 0.00000 -0.00045 -0.00045 1.76918 - A4 2.02282 -0.00029 0.00000 -0.00012 -0.00012 2.02270 - A5 2.03823 0.00004 0.00000 -0.00009 -0.00009 2.03814 - A6 1.74688 -0.00077 0.00000 0.00077 0.00077 1.74765 - A7 1.84967 -0.00078 0.00000 0.00010 0.00010 1.84977 - A8 1.98389 0.00015 0.00000 -0.00007 -0.00007 1.98382 - A9 1.93072 0.00037 0.00000 0.00011 0.00011 1.93083 - A10 1.92982 -0.00017 0.00000 -0.00005 -0.00005 1.92977 - A11 1.94152 -0.00023 0.00000 -0.00006 -0.00006 1.94146 - A12 1.88411 0.00001 0.00000 0.00000 -0.00000 1.88411 - A13 1.88175 0.00012 0.00000 0.00000 0.00000 1.88175 - A14 1.89412 -0.00009 0.00000 0.00000 -0.00000 1.89412 - A15 2.74629 0.00099 0.00000 0.00072 0.00072 2.74701 - D1 -1.77722 0.00102 0.00000 -0.00140 -0.00140 -1.77863 - D2 -0.56776 0.00226 0.00000 0.00537 0.00537 -0.56239 - D3 3.04097 -0.00012 0.00000 0.00042 0.00041 3.04138 - D4 0.95467 -0.00026 0.00000 0.00038 0.00038 0.95505 - D5 -1.15126 0.00013 0.00000 0.00045 0.00045 -1.15082 - D6 1.16917 -0.00005 0.00000 -0.00019 -0.00019 1.16899 - D7 -0.91712 -0.00019 0.00000 -0.00023 -0.00023 -0.91735 - D8 -3.02306 0.00020 0.00000 -0.00016 -0.00016 -3.02321 - D9 -1.24211 0.00001 0.00000 0.00021 0.00021 -1.24190 - D10 2.95478 -0.00012 0.00000 0.00017 0.00017 2.95495 - D11 0.84884 0.00026 0.00000 0.00024 0.00024 0.84909 - D12 -0.73166 0.00075 0.00000 -0.00483 -0.00483 -0.73649 - D13 1.34940 0.00070 0.00000 -0.00484 -0.00484 1.34456 - D14 -2.86793 0.00027 0.00000 -0.00456 -0.00456 -2.87250 - Item Value Threshold Converged? - Maximum Force 0.000145 0.000450 YES - RMS Force 0.000028 0.000300 YES - Maximum Displacement 0.001865 0.001800 NO - RMS Displacement 0.000323 0.001200 YES - Predicted change in Energy=-2.441270D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:08:22 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.496528 -0.523623 0.329026 - 2 8 0 1.168462 0.458135 -0.599853 - 3 6 0 -1.078177 0.705213 0.363550 - 4 6 0 -1.555351 -0.602755 -0.190751 - 5 1 0 0.102725 0.812258 -0.204976 - 6 1 0 -0.786058 0.698862 1.412030 - 7 1 0 -1.631524 1.590499 0.071365 - 8 1 0 -2.503266 -0.894034 0.270779 - 9 1 0 -0.830183 -1.389274 0.007509 - 10 1 0 -1.713482 -0.541164 -1.265991 - 11 1 0 2.119782 -0.055700 0.897592 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.390789 0.000000 - 3 C 2.853127 2.456945 0.000000 - 4 C 3.096836 2.951611 1.498575 0.000000 - 5 H 2.003103 1.190431 1.314994 2.179835 0.000000 - 6 H 2.806700 2.815275 1.088431 2.203389 1.848649 - 7 H 3.784258 3.093978 1.084111 2.210174 1.920844 - 8 H 4.017331 4.008485 2.144080 1.093799 3.151026 - 9 H 2.503260 2.788618 2.138959 1.088021 2.400461 - 10 H 3.584487 3.122169 2.147667 1.088549 2.501222 - 11 H 0.964710 1.846992 3.330335 3.871739 2.457138 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.818574 0.000000 - 8 H 2.605490 2.640569 0.000000 - 9 H 2.516931 3.086304 1.764591 0.000000 - 10 H 3.093473 2.517782 1.763502 1.766723 0.000000 - 11 H 3.045967 4.179105 4.740071 3.357523 4.428395 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.94D-04 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.485871 -0.540276 0.327182 - 2 8 0 1.163404 0.447459 -0.597312 - 3 6 0 -1.083841 0.698915 0.363541 - 4 6 0 -1.565417 -0.604293 -0.198115 - 5 1 0 0.098454 0.803965 -0.202456 - 6 1 0 -0.793535 0.686115 1.412465 - 7 1 0 -1.633064 1.587914 0.074870 - 8 1 0 -2.515300 -0.893993 0.260353 - 9 1 0 -0.843810 -1.394762 -0.002584 - 10 1 0 -1.721465 -0.536670 -1.273297 - 11 1 0 2.110065 -0.077765 0.899135 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0184373 3.8340729 3.5347761 - Leave Link 202 at Thu May 23 12:08:22 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.7896709185 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:08:22 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.61D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:08:23 2019, MaxMem= 671088640 cpu: 7.3 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:08:23 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-41561.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000109 -0.000011 0.000013 Ang= -0.01 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5049 - Leave Link 401 at Thu May 23 12:08:23 2019, MaxMem= 671088640 cpu: 4.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.674759876481 - DIIS: error= 2.53D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.674759876481 IErMin= 1 ErrMin= 2.53D-05 - ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 1.32D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.840 Goal= None Shift= 0.000 - Gap= 0.864 Goal= None Shift= 0.000 - RMSDP=3.36D-06 MaxDP=1.01D-04 OVMax= 4.73D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -230.674760390905 Delta-E= -0.000000514423 Rises=F Damp=F - DIIS: error= 2.82D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.674760390905 IErMin= 1 ErrMin= 2.53D-05 - ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-07 BMatP= 1.32D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.194D+00 0.806D+00 - Coeff: 0.194D+00 0.806D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.59D-06 MaxDP=5.18D-05 DE=-5.14D-07 OVMax= 1.87D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -230.674760455989 Delta-E= -0.000000065084 Rises=F Damp=F - DIIS: error= 1.49D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.674760455989 IErMin= 3 ErrMin= 1.49D-05 - ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-07 BMatP= 3.70D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.922D-01 0.456D+00 0.636D+00 - Coeff: -0.922D-01 0.456D+00 0.636D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=8.53D-07 MaxDP=3.74D-05 DE=-6.51D-08 OVMax= 1.77D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -230.674760520361 Delta-E= -0.000000064371 Rises=F Damp=F - DIIS: error= 6.17D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.674760520361 IErMin= 4 ErrMin= 6.17D-06 - ErrMax= 6.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 2.28D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.297D-01-0.144D-01 0.193D+00 0.851D+00 - Coeff: -0.297D-01-0.144D-01 0.193D+00 0.851D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=4.68D-07 MaxDP=1.27D-05 DE=-6.44D-08 OVMax= 8.91D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -230.674760530441 Delta-E= -0.000000010080 Rises=F Damp=F - DIIS: error= 3.66D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.674760530441 IErMin= 5 ErrMin= 3.66D-06 - ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-09 BMatP= 2.17D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.168D-01-0.199D+00-0.919D-01 0.477D+00 0.797D+00 - Coeff: 0.168D-01-0.199D+00-0.919D-01 0.477D+00 0.797D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=3.91D-07 MaxDP=1.08D-05 DE=-1.01D-08 OVMax= 6.27D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -230.674760535160 Delta-E= -0.000000004719 Rises=F Damp=F - DIIS: error= 9.76D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.674760535160 IErMin= 6 ErrMin= 9.76D-07 - ErrMax= 9.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-10 BMatP= 9.08D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.110D-01-0.529D-01-0.468D-01-0.531D-01 0.146D+00 0.996D+00 - Coeff: 0.110D-01-0.529D-01-0.468D-01-0.531D-01 0.146D+00 0.996D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.63D-07 MaxDP=4.51D-06 DE=-4.72D-09 OVMax= 3.44D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -230.674760535775 Delta-E= -0.000000000615 Rises=F Damp=F - DIIS: error= 3.77D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.674760535775 IErMin= 7 ErrMin= 3.77D-07 - ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 6.67D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.262D-03 0.121D-01 0.513D-02-0.757D-01-0.778D-01 0.248D+00 - Coeff-Com: 0.888D+00 - Coeff: 0.262D-03 0.121D-01 0.513D-02-0.757D-01-0.778D-01 0.248D+00 - Coeff: 0.888D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=4.48D-08 MaxDP=1.20D-06 DE=-6.15D-10 OVMax= 8.52D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -230.674760535835 Delta-E= -0.000000000060 Rises=F Damp=F - DIIS: error= 1.18D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.674760535835 IErMin= 8 ErrMin= 1.18D-07 - ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 1.01D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.150D-02 0.112D-01 0.907D-02-0.142D-01-0.463D-01-0.737D-01 - Coeff-Com: 0.249D+00 0.866D+00 - Coeff: -0.150D-02 0.112D-01 0.907D-02-0.142D-01-0.463D-01-0.737D-01 - Coeff: 0.249D+00 0.866D+00 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.32D-08 MaxDP=4.20D-07 DE=-5.98D-11 OVMax= 2.75D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -230.674760535840 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 3.65D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.674760535840 IErMin= 9 ErrMin= 3.65D-08 - ErrMax= 3.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 1.22D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.107D-03-0.937D-03-0.469D-03 0.877D-02 0.811D-02-0.324D-01 - Coeff-Com: -0.814D-01 0.266D-01 0.107D+01 - Coeff: -0.107D-03-0.937D-03-0.469D-03 0.877D-02 0.811D-02-0.324D-01 - Coeff: -0.814D-01 0.266D-01 0.107D+01 - Gap= 0.360 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=5.71D-09 MaxDP=1.66D-07 DE=-5.00D-12 OVMax= 9.70D-07 - - SCF Done: E(UM062X) = -230.674760536 A.U. after 9 cycles - NFock= 9 Conv=0.57D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294881008637D+02 PE=-8.028618732862D+02 EE= 2.119093409681D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7597, after 0.7500 - Leave Link 502 at Thu May 23 12:08:56 2019, MaxMem= 671088640 cpu: 466.4 elap: 32.7 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:08:56 2019, MaxMem= 671088640 cpu: 6.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:08:56 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:09:05 2019, MaxMem= 671088640 cpu: 173.6 elap: 8.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-2.29940649D-01 2.79396780D-01 6.42137848D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.005447265 0.001443007 -0.002143437 - 2 8 0.000035536 -0.000013992 0.000000873 - 3 6 -0.000024570 0.000008788 0.000012022 - 4 6 -0.003393085 -0.000297553 0.001169962 - 5 1 0.000002588 0.000005780 -0.000003513 - 6 1 -0.000831291 0.000225223 -0.000766063 - 7 1 -0.000538364 0.001254634 -0.000338450 - 8 1 -0.000285852 -0.000529770 -0.000186940 - 9 1 0.000114540 -0.000356106 0.000286877 - 10 1 -0.000122804 0.000093799 -0.000103451 - 11 1 -0.000403964 -0.001833811 0.002072120 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.005447265 RMS 0.001360737 - Leave Link 716 at Thu May 23 12:09:05 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - GSVD: received Info= 1 from GESDD. - Internal Forces: Max 0.002937613 RMS 0.000812393 - Search for a saddle point. - Step number 5 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - ITU= 0 0 0 0 0 - Eigenvalues --- -0.06572 0.00176 0.04351 0.05243 0.09761 - Eigenvalues --- 0.16717 0.18435 0.19523 0.315181000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - R11 R9 R1 D11 A15 - 1 0.70782 -0.66137 0.11660 -0.07353 0.06880 - D7 A3 D9 A6 D6 - 1 0.06726 -0.06490 -0.06454 -0.06020 0.05527 - RFO step: Lambda0=6.200363140D-11 Lambda=-1.42876521D-08. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00005574 RMS(Int)= 0.00000004 - Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 - Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000051 - ITry= 1 IFail=0 DXMaxC= 2.88D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62821 -0.00025 0.00000 -0.00006 -0.00006 2.62815 - R2 5.85217 0.00129 0.00000 0.00000 0.00000 5.85217 - R3 5.30390 0.00178 0.00000 0.00000 0.00000 5.30390 - R4 7.15121 -0.00040 0.00000 0.00000 0.00000 7.15121 - R5 7.59166 0.00175 0.00000 0.00000 -0.00000 7.59166 - R6 4.73047 0.00171 0.00000 0.00000 -0.00000 4.73047 - R7 6.77370 -0.00048 0.00000 0.00000 0.00000 6.77370 - R8 1.82304 0.00056 0.00000 0.00000 0.00000 1.82304 - R9 2.24959 0.00019 0.00000 0.00019 0.00019 2.24978 - R10 2.83190 0.00034 0.00000 0.00003 0.00003 2.83192 - R11 2.48498 0.00033 0.00000 0.00017 0.00017 2.48514 - R12 2.05684 -0.00030 0.00000 0.00001 0.00001 2.05685 - R13 2.04867 -0.00016 0.00000 -0.00001 -0.00002 2.04866 - R14 4.16380 -0.00031 0.00000 0.00000 -0.00000 4.16380 - R15 4.17662 0.00023 0.00000 0.00000 -0.00000 4.17662 - R16 2.06698 -0.00047 0.00000 0.00000 -0.00000 2.06698 - R17 2.05606 0.00038 0.00000 0.00000 0.00000 2.05606 - R18 2.05706 0.00007 0.00000 0.00000 -0.00000 2.05706 - R19 7.31653 0.00016 0.00000 0.00000 0.00000 7.31653 - R20 3.43661 -0.00021 0.00000 0.00000 0.00000 3.43661 - R21 4.92366 -0.00003 0.00000 0.00000 -0.00000 4.92366 - R22 4.75631 -0.00031 0.00000 0.00000 0.00000 4.75631 - R23 5.84582 -0.00045 0.00000 0.00000 -0.00000 5.84582 - R24 5.75604 -0.00080 0.00000 0.00000 0.00000 5.75604 - R25 4.98995 0.00055 0.00000 0.00000 0.00000 4.98995 - R26 5.83227 0.00028 0.00000 0.00000 -0.00000 5.83227 - R27 4.75792 0.00008 0.00000 0.00000 -0.00000 4.75792 - R28 7.89736 0.00151 0.00000 0.00000 -0.00000 7.89736 - R29 3.33459 -0.00007 0.00000 0.00000 0.00000 3.33459 - R30 3.33253 -0.00017 0.00000 0.00000 0.00000 3.33254 - R31 8.95744 -0.00102 0.00000 0.00000 -0.00000 8.95744 - R32 3.33862 0.00025 0.00000 0.00000 -0.00000 3.33862 - R33 6.34480 -0.00129 0.00000 0.00000 -0.00000 6.34480 - R34 8.36845 0.00102 0.00000 0.00000 0.00000 8.36845 - A1 1.77586 0.00294 0.00000 -0.00004 -0.00004 1.77582 - A2 1.77177 -0.00026 0.00000 -0.00002 -0.00002 1.77175 - A3 1.76918 0.00166 0.00000 -0.00005 -0.00005 1.76913 - A4 2.02270 -0.00030 0.00000 -0.00003 -0.00003 2.02267 - A5 2.03814 0.00004 0.00000 -0.00001 -0.00001 2.03813 - A6 1.74765 -0.00077 0.00000 0.00013 0.00013 1.74778 - A7 1.84977 -0.00079 0.00000 -0.00002 -0.00002 1.84975 - A8 1.98382 0.00015 0.00000 0.00000 0.00000 1.98382 - A9 1.93083 0.00037 0.00000 0.00001 0.00001 1.93084 - A10 1.92977 -0.00017 0.00000 -0.00000 -0.00000 1.92977 - A11 1.94146 -0.00023 0.00000 -0.00001 -0.00001 1.94145 - A12 1.88411 0.00001 0.00000 0.00000 0.00000 1.88411 - A13 1.88175 0.00013 0.00000 0.00000 0.00000 1.88175 - A14 1.89412 -0.00009 0.00000 -0.00000 -0.00000 1.89411 - A15 2.74701 0.00096 0.00000 -0.00007 -0.00007 2.74695 - D1 -1.77863 0.00104 0.00000 -0.00011 -0.00011 -1.77874 - D2 -0.56239 0.00226 0.00000 0.00062 0.00062 -0.56178 - D3 3.04138 -0.00012 0.00000 0.00009 0.00009 3.04147 - D4 0.95505 -0.00025 0.00000 0.00008 0.00008 0.95513 - D5 -1.15082 0.00013 0.00000 0.00009 0.00009 -1.15072 - D6 1.16899 -0.00006 0.00000 -0.00002 -0.00002 1.16897 - D7 -0.91735 -0.00020 0.00000 -0.00003 -0.00003 -0.91738 - D8 -3.02321 0.00019 0.00000 -0.00002 -0.00002 -3.02323 - D9 -1.24190 0.00002 0.00000 0.00003 0.00003 -1.24187 - D10 2.95495 -0.00012 0.00000 0.00003 0.00002 2.95498 - D11 0.84909 0.00027 0.00000 0.00003 0.00003 0.84912 - D12 -0.73649 0.00076 0.00000 -0.00060 -0.00060 -0.73709 - D13 1.34456 0.00072 0.00000 -0.00061 -0.00061 1.34395 - D14 -2.87250 0.00028 0.00000 -0.00056 -0.00056 -2.87306 - Item Value Threshold Converged? - Maximum Force 0.000031 0.000450 YES - RMS Force 0.000008 0.000300 YES - Maximum Displacement 0.000288 0.001800 YES - RMS Displacement 0.000056 0.001200 YES - Predicted change in Energy=-6.229434D-09 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3908 -DE/DX = -0.0002 ! - ! R2 R(1,4) 3.0968 -DE/DX = 0.0013 ! - ! R3 R(1,6) 2.8067 -DE/DX = 0.0018 ! - ! R4 R(1,7) 3.7843 -DE/DX = -0.0004 ! - ! R5 R(1,8) 4.0173 -DE/DX = 0.0017 ! - ! R6 R(1,9) 2.5033 -DE/DX = 0.0017 ! - ! R7 R(1,10) 3.5845 -DE/DX = -0.0005 ! - ! R8 R(1,11) 0.9647 -DE/DX = 0.0006 ! - ! R9 R(2,5) 1.1904 -DE/DX = 0.0002 ! - ! R10 R(3,4) 1.4986 -DE/DX = 0.0003 ! - ! R11 R(3,5) 1.315 -DE/DX = 0.0003 ! - ! R12 R(3,6) 1.0884 -DE/DX = -0.0003 ! - ! R13 R(3,7) 1.0841 -DE/DX = -0.0002 ! - ! R14 R(4,6) 2.2034 -DE/DX = -0.0003 ! - ! R15 R(4,7) 2.2102 -DE/DX = 0.0002 ! - ! R16 R(4,8) 1.0938 -DE/DX = -0.0005 ! - ! R17 R(4,9) 1.088 -DE/DX = 0.0004 ! - ! R18 R(4,10) 1.0885 -DE/DX = 0.0001 ! - ! R19 R(4,11) 3.8717 -DE/DX = 0.0002 ! - ! R20 R(6,7) 1.8186 -DE/DX = -0.0002 ! - ! R21 R(6,8) 2.6055 -DE/DX = 0.0 ! - ! R22 R(6,9) 2.5169 -DE/DX = -0.0003 ! - ! R23 R(6,10) 3.0935 -DE/DX = -0.0004 ! - ! R24 R(6,11) 3.046 -DE/DX = -0.0008 ! - ! R25 R(7,8) 2.6406 -DE/DX = 0.0006 ! - ! R26 R(7,9) 3.0863 -DE/DX = 0.0003 ! - ! R27 R(7,10) 2.5178 -DE/DX = 0.0001 ! - ! R28 R(7,11) 4.1791 -DE/DX = 0.0015 ! - ! R29 R(8,9) 1.7646 -DE/DX = -0.0001 ! - ! R30 R(8,10) 1.7635 -DE/DX = -0.0002 ! - ! R31 R(8,11) 4.7401 -DE/DX = -0.001 ! - ! R32 R(9,10) 1.7667 -DE/DX = 0.0003 ! - ! R33 R(9,11) 3.3575 -DE/DX = -0.0013 ! - ! R34 R(10,11) 4.4284 -DE/DX = 0.001 ! - ! A1 A(2,1,11) 101.7493 -DE/DX = 0.0029 ! - ! A2 A(1,2,5) 101.5149 -DE/DX = -0.0003 ! - ! A3 A(4,3,5) 101.3663 -DE/DX = 0.0017 ! - ! A4 A(4,3,6) 115.8919 -DE/DX = -0.0003 ! - ! A5 A(4,3,7) 116.777 -DE/DX = 0.0 ! - ! A6 A(5,3,6) 100.1328 -DE/DX = -0.0008 ! - ! A7 A(5,3,7) 105.9841 -DE/DX = -0.0008 ! - ! A8 A(6,3,7) 113.6642 -DE/DX = 0.0002 ! - ! A9 A(3,4,8) 110.6284 -DE/DX = 0.0004 ! - ! A10 A(3,4,9) 110.5679 -DE/DX = -0.0002 ! - ! A11 A(3,4,10) 111.2376 -DE/DX = -0.0002 ! - ! A12 A(8,4,9) 107.9516 -DE/DX = 0.0 ! - ! A13 A(8,4,10) 107.8163 -DE/DX = 0.0001 ! - ! A14 A(9,4,10) 108.5248 -DE/DX = -0.0001 ! - ! A15 A(2,5,3) 157.3923 -DE/DX = 0.001 ! - ! D1 D(11,1,2,5) -101.9077 -DE/DX = 0.001 ! - ! D2 D(1,2,5,3) -32.2227 -DE/DX = 0.0023 ! - ! D3 D(5,3,4,8) 174.2584 -DE/DX = -0.0001 ! - ! D4 D(5,3,4,9) 54.7202 -DE/DX = -0.0003 ! - ! D5 D(5,3,4,10) -65.9369 -DE/DX = 0.0001 ! - ! D6 D(6,3,4,8) 66.9779 -DE/DX = -0.0001 ! - ! D7 D(6,3,4,9) -52.5603 -DE/DX = -0.0002 ! - ! D8 D(6,3,4,10) -173.2174 -DE/DX = 0.0002 ! - ! D9 D(7,3,4,8) -71.1555 -DE/DX = 0.0 ! - ! D10 D(7,3,4,9) 169.3063 -DE/DX = -0.0001 ! - ! D11 D(7,3,4,10) 48.6492 -DE/DX = 0.0003 ! - ! D12 D(4,3,5,2) -42.1977 -DE/DX = 0.0008 ! - ! D13 D(6,3,5,2) 77.0374 -DE/DX = 0.0007 ! - ! D14 D(7,3,5,2) -164.582 -DE/DX = 0.0003 ! - -------------------------------------------------------------------------------- - Lowest energy point so far. Saving SCF results. - Largest change from initial coordinates is atom 5 0.018 Angstoms. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:09:05 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.496528 -0.523623 0.329026 - 2 8 0 1.168462 0.458135 -0.599853 - 3 6 0 -1.078177 0.705213 0.363550 - 4 6 0 -1.555351 -0.602755 -0.190751 - 5 1 0 0.102725 0.812258 -0.204976 - 6 1 0 -0.786058 0.698862 1.412030 - 7 1 0 -1.631524 1.590499 0.071365 - 8 1 0 -2.503266 -0.894034 0.270779 - 9 1 0 -0.830183 -1.389274 0.007509 - 10 1 0 -1.713482 -0.541164 -1.265991 - 11 1 0 2.119782 -0.055700 0.897592 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.390789 0.000000 - 3 C 2.853127 2.456945 0.000000 - 4 C 3.096836 2.951611 1.498575 0.000000 - 5 H 2.003103 1.190431 1.314994 2.179835 0.000000 - 6 H 2.806700 2.815275 1.088431 2.203389 1.848649 - 7 H 3.784258 3.093978 1.084111 2.210174 1.920844 - 8 H 4.017331 4.008485 2.144080 1.093799 3.151026 - 9 H 2.503260 2.788618 2.138959 1.088021 2.400461 - 10 H 3.584487 3.122169 2.147667 1.088549 2.501222 - 11 H 0.964710 1.846992 3.330335 3.871739 2.457138 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.818574 0.000000 - 8 H 2.605490 2.640569 0.000000 - 9 H 2.516931 3.086304 1.764591 0.000000 - 10 H 3.093473 2.517782 1.763502 1.766723 0.000000 - 11 H 3.045967 4.179105 4.740071 3.357523 4.428395 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.55D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.485871 -0.540276 0.327182 - 2 8 0 1.163404 0.447459 -0.597312 - 3 6 0 -1.083841 0.698915 0.363541 - 4 6 0 -1.565417 -0.604293 -0.198115 - 5 1 0 0.098454 0.803965 -0.202456 - 6 1 0 -0.793535 0.686115 1.412465 - 7 1 0 -1.633064 1.587914 0.074870 - 8 1 0 -2.515300 -0.893993 0.260353 - 9 1 0 -0.843810 -1.394762 -0.002584 - 10 1 0 -1.721465 -0.536670 -1.273297 - 11 1 0 2.110065 -0.077765 0.899135 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0184373 3.8340729 3.5347761 - Leave Link 202 at Thu May 23 12:09:05 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -19.68965 -19.68688 -10.55267 -10.52996 -1.27071 - Alpha occ. eigenvalues -- -0.98966 -0.86856 -0.71412 -0.61498 -0.59705 - Alpha occ. eigenvalues -- -0.53124 -0.52043 -0.48307 -0.45269 -0.42232 - Alpha occ. eigenvalues -- -0.40300 -0.37482 -0.29773 - Alpha virt. eigenvalues -- 0.06210 0.08530 0.11107 0.13148 0.13496 - Alpha virt. eigenvalues -- 0.15239 0.17470 0.21724 0.26095 0.28545 - Alpha virt. eigenvalues -- 0.29670 0.30154 0.31984 0.36689 0.44032 - Alpha virt. eigenvalues -- 0.46518 0.46753 0.48528 0.49583 0.51341 - Alpha virt. eigenvalues -- 0.51939 0.52578 0.54544 0.56316 0.59876 - Alpha virt. eigenvalues -- 0.63172 0.64704 0.67542 0.68964 0.71008 - Alpha virt. eigenvalues -- 0.73348 0.76577 0.80750 0.85491 0.86414 - Alpha virt. eigenvalues -- 0.90041 0.92679 0.96412 0.97546 1.02366 - Alpha virt. eigenvalues -- 1.07178 1.07725 1.09460 1.10282 1.12418 - Alpha virt. eigenvalues -- 1.14652 1.17124 1.18662 1.21650 1.25178 - Alpha virt. eigenvalues -- 1.28361 1.30720 1.32700 1.35594 1.36866 - Alpha virt. eigenvalues -- 1.42508 1.43873 1.46912 1.48592 1.52943 - Alpha virt. eigenvalues -- 1.56458 1.57471 1.62078 1.67542 1.73983 - Alpha virt. eigenvalues -- 1.77110 1.91615 1.92938 2.04942 2.10905 - Alpha virt. eigenvalues -- 2.17539 2.19544 2.23974 2.26775 2.31249 - Alpha virt. eigenvalues -- 2.34853 2.39534 2.43015 2.43795 2.52340 - Alpha virt. eigenvalues -- 2.56149 2.57277 2.62221 2.65270 2.74294 - Alpha virt. eigenvalues -- 2.75525 2.77855 2.84428 2.87731 2.89202 - Alpha virt. eigenvalues -- 2.91495 2.94168 2.96800 3.00257 3.05517 - Alpha virt. eigenvalues -- 3.06833 3.08678 3.09797 3.13490 3.15202 - Alpha virt. eigenvalues -- 3.21290 3.23621 3.25409 3.25580 3.31335 - Alpha virt. eigenvalues -- 3.32199 3.36178 3.39052 3.40444 3.42809 - Alpha virt. eigenvalues -- 3.44116 3.46071 3.50467 3.50568 3.51859 - Alpha virt. eigenvalues -- 3.56941 3.62109 3.67322 3.68633 3.71729 - Alpha virt. eigenvalues -- 3.73581 3.76957 3.77311 3.79608 3.80316 - Alpha virt. eigenvalues -- 3.81696 3.87470 3.89856 3.93848 3.94965 - Alpha virt. eigenvalues -- 3.96226 3.98443 4.02467 4.04272 4.04744 - Alpha virt. eigenvalues -- 4.07439 4.09095 4.10744 4.14432 4.19218 - Alpha virt. eigenvalues -- 4.20843 4.25549 4.26419 4.29659 4.38979 - Alpha virt. eigenvalues -- 4.41463 4.45730 4.48736 4.49860 4.60742 - Alpha virt. eigenvalues -- 4.70157 4.76561 4.77076 4.78796 4.80407 - Alpha virt. eigenvalues -- 4.86700 4.88520 4.90672 4.99418 5.03990 - Alpha virt. eigenvalues -- 5.06992 5.09347 5.14455 5.16707 5.18154 - Alpha virt. eigenvalues -- 5.20644 5.23162 5.29703 5.30161 5.35843 - Alpha virt. eigenvalues -- 5.42197 5.43440 5.53012 5.57863 5.73634 - Alpha virt. eigenvalues -- 5.79342 5.81715 5.85940 5.95616 6.03675 - Alpha virt. eigenvalues -- 6.11670 6.32071 6.36017 6.38287 6.48029 - Alpha virt. eigenvalues -- 6.55397 6.58852 6.61802 6.70136 6.72621 - Alpha virt. eigenvalues -- 6.85655 6.90605 7.14501 7.19233 7.43854 - Alpha virt. eigenvalues -- 7.61615 9.85578 11.23528 12.44336 13.46027 - Beta occ. eigenvalues -- -19.68823 -19.67686 -10.54764 -10.53021 -1.25364 - Beta occ. eigenvalues -- -0.96455 -0.85491 -0.69865 -0.60478 -0.55798 - Beta occ. eigenvalues -- -0.52241 -0.50155 -0.46510 -0.44505 -0.41855 - Beta occ. eigenvalues -- -0.36910 -0.35389 - Beta virt. eigenvalues -- -0.07630 0.06321 0.08454 0.11100 0.13238 - Beta virt. eigenvalues -- 0.13952 0.15391 0.17546 0.22177 0.26762 - Beta virt. eigenvalues -- 0.28565 0.29659 0.30198 0.32424 0.37098 - Beta virt. eigenvalues -- 0.44129 0.47110 0.47350 0.49699 0.50084 - Beta virt. eigenvalues -- 0.52438 0.52527 0.53488 0.55034 0.56754 - Beta virt. eigenvalues -- 0.60415 0.63528 0.64823 0.67850 0.69233 - Beta virt. eigenvalues -- 0.71404 0.73576 0.76692 0.80792 0.85644 - Beta virt. eigenvalues -- 0.86569 0.90120 0.92914 0.96484 0.97714 - Beta virt. eigenvalues -- 1.02960 1.07284 1.08009 1.09593 1.10682 - Beta virt. eigenvalues -- 1.12808 1.14693 1.17733 1.19195 1.21735 - Beta virt. eigenvalues -- 1.25437 1.28755 1.31161 1.33020 1.35794 - Beta virt. eigenvalues -- 1.37443 1.42799 1.43962 1.47394 1.48923 - Beta virt. eigenvalues -- 1.53153 1.57437 1.57818 1.62574 1.68422 - Beta virt. eigenvalues -- 1.75746 1.77544 1.92316 1.93710 2.05112 - Beta virt. eigenvalues -- 2.12168 2.17697 2.19860 2.24818 2.27488 - Beta virt. eigenvalues -- 2.31692 2.35441 2.40518 2.43534 2.44161 - Beta virt. eigenvalues -- 2.53589 2.56889 2.58038 2.62994 2.66000 - Beta virt. eigenvalues -- 2.75532 2.76182 2.78848 2.85366 2.88387 - Beta virt. eigenvalues -- 2.90126 2.92032 2.96036 2.98887 3.00888 - Beta virt. eigenvalues -- 3.06481 3.08187 3.09376 3.10661 3.14771 - Beta virt. eigenvalues -- 3.17564 3.22394 3.24033 3.25750 3.27205 - Beta virt. eigenvalues -- 3.31333 3.32601 3.36179 3.39849 3.40789 - Beta virt. eigenvalues -- 3.42957 3.44829 3.46781 3.50802 3.51501 - Beta virt. eigenvalues -- 3.52056 3.57189 3.62989 3.67638 3.68766 - Beta virt. eigenvalues -- 3.72226 3.73718 3.77538 3.77854 3.79810 - Beta virt. eigenvalues -- 3.80427 3.82053 3.87572 3.90170 3.94016 - Beta virt. eigenvalues -- 3.95524 3.96570 3.98866 4.02987 4.04461 - Beta virt. eigenvalues -- 4.04966 4.07704 4.09856 4.11347 4.14841 - Beta virt. eigenvalues -- 4.19802 4.20855 4.25764 4.27214 4.30521 - Beta virt. eigenvalues -- 4.39676 4.42033 4.46467 4.49647 4.51305 - Beta virt. eigenvalues -- 4.61480 4.71073 4.77175 4.78832 4.79213 - Beta virt. eigenvalues -- 4.80811 4.87521 4.89216 4.92127 5.00049 - Beta virt. eigenvalues -- 5.05063 5.08234 5.10141 5.15054 5.17463 - Beta virt. eigenvalues -- 5.19211 5.21952 5.24009 5.29930 5.30332 - Beta virt. eigenvalues -- 5.37588 5.44407 5.45559 5.55242 5.59969 - Beta virt. eigenvalues -- 5.76675 5.79323 5.82592 5.87465 5.95946 - Beta virt. eigenvalues -- 6.05147 6.12685 6.32669 6.36635 6.38398 - Beta virt. eigenvalues -- 6.48709 6.57340 6.60941 6.62349 6.70756 - Beta virt. eigenvalues -- 6.74809 6.86010 6.92591 7.14503 7.20095 - Beta virt. eigenvalues -- 7.44319 7.61757 9.86541 11.23697 12.45399 - Beta virt. eigenvalues -- 13.46244 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 7.902717 0.052952 0.008219 -0.019727 -0.033434 0.005490 - 2 O 0.052952 8.100713 -0.096493 0.016196 0.180865 -0.001015 - 3 C 0.008219 -0.096493 5.255560 0.282044 0.260051 0.385521 - 4 C -0.019727 0.016196 0.282044 4.949358 -0.023698 -0.041398 - 5 H -0.033434 0.180865 0.260051 -0.023698 0.412148 -0.018434 - 6 H 0.005490 -0.001015 0.385521 -0.041398 -0.018434 0.560305 - 7 H 0.001382 0.000419 0.384772 -0.033081 -0.009955 -0.028442 - 8 H -0.000407 0.000588 -0.037858 0.391699 0.003391 -0.002844 - 9 H 0.018917 -0.007547 -0.037265 0.399219 -0.002679 -0.005053 - 10 H -0.000340 0.002131 -0.037354 0.401363 -0.003562 0.006488 - 11 H 0.308916 -0.029920 -0.003265 0.001644 -0.001836 0.001320 - 7 8 9 10 11 - 1 O 0.001382 -0.000407 0.018917 -0.000340 0.308916 - 2 O 0.000419 0.000588 -0.007547 0.002131 -0.029920 - 3 C 0.384772 -0.037858 -0.037265 -0.037354 -0.003265 - 4 C -0.033081 0.391699 0.399219 0.401363 0.001644 - 5 H -0.009955 0.003391 -0.002679 -0.003562 -0.001836 - 6 H -0.028442 -0.002844 -0.005053 0.006488 0.001320 - 7 H 0.558130 -0.004011 0.006644 -0.004841 -0.000040 - 8 H -0.004011 0.604940 -0.036232 -0.032973 0.000019 - 9 H 0.006644 -0.036232 0.556630 -0.031380 -0.001160 - 10 H -0.004841 -0.032973 -0.031380 0.578280 0.000034 - 11 H -0.000040 0.000019 -0.001160 0.000034 0.453141 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 O 0.063790 -0.044648 0.019581 -0.003338 0.010617 -0.002491 - 2 O -0.044648 0.590049 -0.106801 0.012259 -0.044383 0.004191 - 3 C 0.019581 -0.106801 0.709143 -0.045309 0.068063 -0.005316 - 4 C -0.003338 0.012259 -0.045309 -0.023612 -0.003424 0.004521 - 5 H 0.010617 -0.044383 0.068063 -0.003424 -0.057476 0.001672 - 6 H -0.002491 0.004191 -0.005316 0.004521 0.001672 -0.033109 - 7 H -0.000291 0.002009 -0.001799 0.003519 0.001153 0.003559 - 8 H 0.000410 -0.001046 -0.014942 0.010053 0.000591 -0.001480 - 9 H -0.001583 0.002173 -0.005181 0.005385 -0.000177 0.000546 - 10 H -0.000223 0.001227 -0.005035 0.004225 -0.000338 -0.000020 - 11 H 0.000566 -0.001381 -0.000096 -0.000055 0.000319 -0.000139 - 7 8 9 10 11 - 1 O -0.000291 0.000410 -0.001583 -0.000223 0.000566 - 2 O 0.002009 -0.001046 0.002173 0.001227 -0.001381 - 3 C -0.001799 -0.014942 -0.005181 -0.005035 -0.000096 - 4 C 0.003519 0.010053 0.005385 0.004225 -0.000055 - 5 H 0.001153 0.000591 -0.000177 -0.000338 0.000319 - 6 H 0.003559 -0.001480 0.000546 -0.000020 -0.000139 - 7 H -0.034869 -0.001157 -0.000091 0.000634 -0.000005 - 8 H -0.001157 0.050760 -0.003809 -0.003916 0.000002 - 9 H -0.000091 -0.003809 0.009072 0.001036 -0.000007 - 10 H 0.000634 -0.003916 0.001036 0.007595 -0.000005 - 11 H -0.000005 0.000002 -0.000007 -0.000005 -0.000991 - Mulliken charges and spin densities: - 1 2 - 1 O -0.244684 0.042389 - 2 O -0.218888 0.413650 - 3 C -0.363932 0.612307 - 4 C -0.323621 -0.035775 - 5 H 0.237143 -0.023383 - 6 H 0.138061 -0.028066 - 7 H 0.129023 -0.027339 - 8 H 0.113687 0.035466 - 9 H 0.139908 0.007363 - 10 H 0.122155 0.005179 - 11 H 0.271148 -0.001792 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 O 0.026463 0.040598 - 2 O 0.018255 0.390267 - 3 C -0.096847 0.556903 - 4 C 0.052129 0.012233 - Electronic spatial extent (au): = 388.0612 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.5845 Y= 0.7102 Z= 1.6322 Tot= 1.8735 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -23.1027 YY= -26.8034 ZZ= -25.2686 - XY= 0.2886 XZ= 3.7023 YZ= 0.4239 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.9555 YY= -1.7452 ZZ= -0.2104 - XY= 0.2886 XZ= 3.7023 YZ= 0.4239 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 20.0748 YYY= 0.4539 ZZZ= 1.7402 XYY= 1.4361 - XXY= 0.9600 XXZ= 7.3880 XZZ= 5.9994 YZZ= -0.0430 - YYZ= -0.3939 XYZ= 1.1011 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -299.6937 YYYY= -98.0660 ZZZZ= -60.6268 XXXY= 1.1323 - XXXZ= 16.9685 YYYX= -3.8651 YYYZ= -3.0943 ZZZX= 6.5978 - ZZZY= -1.4274 XXYY= -72.8371 XXZZ= -59.0023 YYZZ= -27.4910 - XXYZ= -0.9825 YYXZ= 0.9423 ZZXY= -0.4751 - N-N= 1.307896709185D+02 E-N=-8.028618744240D+02 KE= 2.294881008637D+02 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 O(17) 0.00240 -1.45430 -0.51893 -0.48510 - 2 O(17) 0.10812 -65.54481 -23.38802 -21.86340 - 3 C(13) 0.16243 182.60390 65.15761 60.91011 - 4 C(13) -0.01482 -16.65526 -5.94301 -5.55560 - 5 H(1) -0.02855 -127.62252 -45.53889 -42.57029 - 6 H(1) -0.00561 -25.05537 -8.94038 -8.35757 - 7 H(1) -0.00452 -20.21650 -7.21375 -6.74350 - 8 H(1) 0.01852 82.77376 29.53574 27.61036 - 9 H(1) 0.00394 17.61879 6.28682 5.87700 - 10 H(1) 0.00259 11.56168 4.12550 3.85656 - 11 H(1) -0.00078 -3.50179 -1.24953 -1.16807 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.219267 -0.127653 -0.091614 - 2 Atom 1.176711 -0.875763 -0.300949 - 3 Atom 0.442325 -0.329726 -0.112600 - 4 Atom 0.016859 -0.003794 -0.013065 - 5 Atom 0.179007 -0.106538 -0.072469 - 6 Atom -0.001630 -0.043898 0.045528 - 7 Atom 0.004653 0.021051 -0.025704 - 8 Atom 0.004767 0.000924 -0.005692 - 9 Atom -0.004072 0.012149 -0.008077 - 10 Atom -0.000007 -0.002141 0.002148 - 11 Atom 0.003589 -0.009860 0.006271 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom -0.142916 -0.176919 0.115062 - 2 Atom -0.541507 -1.255598 0.296994 - 3 Atom 0.099367 -0.422241 -0.056597 - 4 Atom 0.016017 -0.006345 0.000347 - 5 Atom -0.046945 -0.120792 0.013707 - 6 Atom 0.001362 0.011980 -0.002423 - 7 Atom -0.031755 -0.003161 -0.026718 - 8 Atom 0.008486 -0.002991 0.000788 - 9 Atom 0.002457 -0.001373 0.000701 - 10 Atom 0.004864 0.005851 0.007608 - 11 Atom -0.002268 0.015034 0.002156 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.2263 16.374 5.842 5.462 -0.0287 0.7411 -0.6708 - 1 O(17) Bbb -0.1377 9.967 3.557 3.325 0.5362 0.5778 0.6153 - Bcc 0.3640 -26.341 -9.399 -8.786 0.8436 -0.3421 -0.4139 - - Baa -1.0253 74.192 26.474 24.748 0.5187 0.4984 0.6947 - 2 O(17) Bbb -1.0008 72.417 25.840 24.156 -0.0971 0.8416 -0.5313 - Bcc 2.0261 -146.609 -52.314 -48.904 0.8494 -0.2081 -0.4849 - - Baa -0.3444 -46.209 -16.489 -15.414 0.1789 0.8298 0.5286 - 3 C(13) Bbb -0.3387 -45.445 -16.216 -15.159 0.4510 -0.5466 0.7055 - Bcc 0.6830 91.654 32.704 30.572 0.8744 0.1122 -0.4720 - - Baa -0.0165 -2.219 -0.792 -0.740 0.3909 -0.5120 0.7649 - 4 C(13) Bbb -0.0098 -1.315 -0.469 -0.439 -0.2846 0.7231 0.6294 - Bcc 0.0263 3.534 1.261 1.179 0.8753 0.4637 -0.1369 - - Baa -0.1234 -65.832 -23.490 -21.959 0.3917 0.4296 0.8137 - 5 H(1) Bbb -0.1112 -59.325 -21.169 -19.789 -0.0431 0.8919 -0.4501 - Bcc 0.2346 125.156 44.659 41.748 0.9191 -0.1413 -0.3679 - - Baa -0.0440 -23.494 -8.383 -7.837 -0.0413 0.9986 0.0325 - 6 H(1) Bbb -0.0044 -2.352 -0.839 -0.785 0.9718 0.0477 -0.2308 - Bcc 0.0484 25.846 9.223 8.621 0.2321 -0.0221 0.9725 - - Baa -0.0444 -23.669 -8.446 -7.895 0.3747 0.5006 0.7804 - 7 H(1) Bbb -0.0064 -3.435 -1.226 -1.146 0.7569 0.3210 -0.5693 - Bcc 0.0508 27.104 9.671 9.041 -0.5355 0.8039 -0.2586 - - Baa -0.0083 -4.451 -1.588 -1.485 0.4912 -0.5100 0.7061 - 8 H(1) Bbb -0.0034 -1.816 -0.648 -0.606 -0.3750 0.6078 0.6999 - Bcc 0.0117 6.267 2.236 2.091 0.7861 0.6087 -0.1073 - - Baa -0.0086 -4.589 -1.638 -1.531 0.3241 -0.0703 0.9434 - 9 H(1) Bbb -0.0039 -2.094 -0.747 -0.698 0.9349 -0.1285 -0.3308 - Bcc 0.0125 6.683 2.385 2.229 0.1444 0.9892 0.0241 - - Baa -0.0079 -4.230 -1.510 -1.411 -0.0808 0.8175 -0.5703 - 10 H(1) Bbb -0.0046 -2.450 -0.874 -0.817 0.8510 -0.2413 -0.4664 - Bcc 0.0125 6.681 2.384 2.228 0.5189 0.5230 0.6762 - - Baa -0.0131 -7.013 -2.502 -2.339 0.5334 0.6898 -0.4896 - 11 H(1) Bbb -0.0069 -3.671 -1.310 -1.224 -0.5100 0.7240 0.4644 - Bcc 0.0200 10.684 3.812 3.564 0.6748 0.0020 0.7380 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu May 23 12:09:06 2019, MaxMem= 671088640 cpu: 10.5 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l9999.exe) - 1\1\GINC-C0155\FTS\UM062X\CC-pVTZ\C2H7O2(2)\HARMS.N\23-May-2019\0\\#p - m062x/cc-pVTZ Opt=(ts,calcfc,noeigentest,ModRedun,maxcycles=900) scf=( - maxcycle=900)\\Gaussian input prepared by ASE\\0,2\O,1.496528086,-0.52 - 36227194,0.3290258186\O,1.1684617246,0.4581354723,-0.5998531185\C,-1.0 - 781765814,0.7052133035,0.3635503339\C,-1.5553509579,-0.6027546281,-0.1 - 907512219\H,0.1027247919,0.812258083,-0.2049762265\H,-0.7860582999,0.6 - 988619889,1.4120299263\H,-1.6315235321,1.5904990146,0.0713648411\H,-2. - 5032661967,-0.8940342829,0.2707785219\H,-0.8301825306,-1.3892743357,0. - 0075089113\H,-1.7134815871,-0.5411642663,-1.2659910592\H,2.1197820833, - -0.0556996301,0.8975922731\\Version=EM64L-G16RevA.03\State=2-A\HF=-230 - .6747605\S2=0.759744\S2-1=0.\S2A=0.750046\RMSD=5.707e-09\RMSF=1.361e-0 - 3\Dipole=-0.2300041,0.2816712,0.6411207\Quadrupole=1.4613168,-1.292376 - 5,-0.1689403,0.2401567,2.7473545,0.3317429\PG=C01 [X(C2H7O2)]\\@ - - - THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED - BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE - AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND - POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE - SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES - WITH THE PERSIAN KING. - -- JOHANN JOACHIM BECHER, 1635-1682 - ACTA LABORATORII CHYMICA MONACENSIS, 1669 - Job cpu time: 0 days 2 hours 42 minutes 59.0 seconds. - Elapsed time: 0 days 0 hours 9 minutes 18.4 seconds. - File lengths (MBytes): RWF= 1328 Int= 0 D2E= 0 Chk= 32 Scr= 32 - Normal termination of Gaussian 16 at Thu May 23 12:09:06 2019. diff --git a/test/bin/log-files/CC+[O]O_[CH2]C+OO_forward_shell_0.log b/test/bin/log-files/CC+[O]O_[CH2]C+OO_forward_shell_0.log deleted file mode 100644 index 08d4906c..00000000 --- a/test/bin/log-files/CC+[O]O_[CH2]C+OO_forward_shell_0.log +++ /dev/null @@ -1,25310 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /shared/centos7/gaussian/g16/l1.exe "/scratch/harms.n/gauss_scrdir/Gau-11664.inp" -scrdir="/scratch/harms.n/gauss_scrdir/" - Entering Link 1 = /shared/centos7/gaussian/g16/l1.exe PID= 11665. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, - Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision A.03, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. - - ****************************************** - Gaussian 16: EM64L-G16RevA.03 25-Dec-2016 - 23-May-2019 - ****************************************** - %nprocshared=20 - Will use up to 20 processors via shared memory. - %mem=5GB - ---------------------------------------------------------------------- - #p m062x/cc-pVTZ Opt=(ModRedun,Loose,maxcycles=900) Int(Grid=SG1) scf= - (maxcycle=900) - ---------------------------------------------------------------------- - 1/6=900,7=-1,18=120,19=15,26=2,38=1/1,3; - 2/9=110,12=2,17=6,18=5,40=1/2; - 3/5=16,6=1,11=2,25=1,30=1,71=1,74=-55,75=1/1,2,3; - 4//1; - 5/5=2,7=900,38=5/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/6=900,7=-1,18=20,19=15,26=2/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=16,6=1,11=2,25=1,30=1,71=1,74=-55,75=1/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=900,38=5/2; - 7//1,2,3,16; - 1/6=900,7=-1,18=20,19=15,26=2/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Thu May 23 11:21:08 2019, MaxMem= 671088640 cpu: 17.3 elap: 0.9 - (Enter /shared/centos7/gaussian/g16/l101.exe) - ------------------------------ - Gaussian input prepared by ASE - ------------------------------ - Symbolic Z-matrix: - Charge = 0 Multiplicity = 2 - O 2.9976 0.3663 0.1769 - O 1.9248 -0.3906 0.0865 - C -0.4655 -0.6331 -0.2947 - C -1.5084 0.3167 0.2666 - H 0.7698 -0.2923 0.186 - H -0.456 -0.5703 -1.4033 - H -0.7011 -1.6746 0.0097 - H -2.5133 0.0453 -0.1198 - H -1.2683 1.357 -0.037 - H -1.5133 0.2536 1.3749 - H 2.7338 1.222 -0.2459 - - Add virtual bond connecting atoms H5 and O2 Dist= 2.20D+00. - Add virtual bond connecting atoms H5 and C3 Dist= 2.59D+00. - The following ModRedundant input section has been read: - B 3 5 F - B 2 5 F - A 2 5 3 F - - ITRead= 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 11 NQM= 11 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 16 12 12 1 1 1 1 1 1 - AtmWgt= 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 0 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 11 - IAtWgt= 1 - AtmWgt= 1.0078250 - NucSpn= 1 - AtZEff= -0.0000000 - NQMom= 0.0000000 - NMagM= 2.7928460 - AtZNuc= 1.0000000 - Leave Link 101 at Thu May 23 11:21:08 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.316 estimate D2E/DX2 ! - ! R2 R(1,11) 0.9902 estimate D2E/DX2 ! - ! R3 R(2,5) 1.1634 Frozen ! - ! R4 R(3,4) 1.5182 estimate D2E/DX2 ! - ! R5 R(3,5) 1.3686 Frozen ! - ! R6 R(3,6) 1.1104 estimate D2E/DX2 ! - ! R7 R(3,7) 1.1104 estimate D2E/DX2 ! - ! R8 R(4,8) 1.1103 estimate D2E/DX2 ! - ! R9 R(4,9) 1.11 estimate D2E/DX2 ! - ! R10 R(4,10) 1.1101 estimate D2E/DX2 ! - ! A1 A(2,1,11) 104.5072 estimate D2E/DX2 ! - ! A2 A(1,2,5) 139.0071 estimate D2E/DX2 ! - ! A3 A(4,3,5) 109.5349 estimate D2E/DX2 ! - ! A4 A(4,3,6) 109.8533 estimate D2E/DX2 ! - ! A5 A(4,3,7) 109.8592 estimate D2E/DX2 ! - ! A6 A(5,3,6) 109.1987 estimate D2E/DX2 ! - ! A7 A(5,3,7) 109.1953 estimate D2E/DX2 ! - ! A8 A(6,3,7) 109.1815 estimate D2E/DX2 ! - ! A9 A(3,4,8) 109.8853 estimate D2E/DX2 ! - ! A10 A(3,4,9) 109.6718 estimate D2E/DX2 ! - ! A11 A(3,4,10) 109.6694 estimate D2E/DX2 ! - ! A12 A(8,4,9) 109.2494 estimate D2E/DX2 ! - ! A13 A(8,4,10) 109.2418 estimate D2E/DX2 ! - ! A14 A(9,4,10) 109.1052 estimate D2E/DX2 ! - ! A15 A(2,5,3) 147.6666 Frozen ! - ! D1 D(11,1,2,5) -39.4971 estimate D2E/DX2 ! - ! D2 D(1,2,5,3) 139.136 estimate D2E/DX2 ! - ! D3 D(5,3,4,8) -179.9965 estimate D2E/DX2 ! - ! D4 D(5,3,4,9) 59.8962 estimate D2E/DX2 ! - ! D5 D(5,3,4,10) -59.8999 estimate D2E/DX2 ! - ! D6 D(6,3,4,8) 60.0638 estimate D2E/DX2 ! - ! D7 D(6,3,4,9) -60.0436 estimate D2E/DX2 ! - ! D8 D(6,3,4,10) -179.8397 estimate D2E/DX2 ! - ! D9 D(7,3,4,8) -60.0572 estimate D2E/DX2 ! - ! D10 D(7,3,4,9) 179.8355 estimate D2E/DX2 ! - ! D11 D(7,3,4,10) 60.0394 estimate D2E/DX2 ! - ! D12 D(4,3,5,2) -163.7457 estimate D2E/DX2 ! - ! D13 D(6,3,5,2) -43.4061 estimate D2E/DX2 ! - ! D14 D(7,3,5,2) 75.9094 estimate D2E/DX2 ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-05 GrdErr=1.00D-04 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 100 maximum allowed number of steps= 100. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:21:08 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.997600 0.366300 0.176900 - 2 8 0 1.924800 -0.390600 0.086500 - 3 6 0 -0.465500 -0.633100 -0.294700 - 4 6 0 -1.508400 0.316700 0.266600 - 5 1 0 0.769800 -0.292300 0.186000 - 6 1 0 -0.456000 -0.570300 -1.403300 - 7 1 0 -0.701100 -1.674600 0.009700 - 8 1 0 -2.513300 0.045300 -0.119800 - 9 1 0 -1.268300 1.357000 -0.037000 - 10 1 0 -1.513300 0.253600 1.374900 - 11 1 0 2.733800 1.222000 -0.245900 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.316043 0.000000 - 3 C 3.635144 2.432623 0.000000 - 4 C 4.507166 3.509925 1.518163 0.000000 - 5 H 2.323129 1.163438 1.368643 2.359570 0.000000 - 6 H 3.911727 2.814250 1.110418 2.163996 2.026264 - 7 H 4.227719 2.924022 1.110355 2.164026 2.026174 - 8 H 5.528209 4.464224 2.164325 1.110309 3.314549 - 9 H 4.384649 3.642148 2.161341 1.109975 2.631306 - 10 H 4.668632 3.727667 2.161408 1.110106 2.631356 - 11 H 0.990239 1.834516 3.698553 4.367893 2.517328 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.810006 0.000000 - 8 H 2.501763 2.501778 0.000000 - 9 H 2.498218 3.084558 1.810370 0.000000 - 10 H 3.084654 2.498278 1.810391 1.808585 0.000000 - 11 H 3.837543 4.500462 5.378902 4.009822 4.647865 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.314151 -0.319330 0.005384 - 2 8 0 1.204377 0.369182 -0.156857 - 3 6 0 -1.199157 0.604874 0.134905 - 4 6 0 -2.187500 -0.529222 -0.069602 - 5 1 0 0.056836 0.185303 -0.210959 - 6 1 0 -1.199195 0.917597 1.200378 - 7 1 0 -1.482342 1.471009 -0.499529 - 8 1 0 -3.208893 -0.194952 0.209335 - 9 1 0 -1.899871 -1.394268 0.563651 - 10 1 0 -2.182886 -0.841331 -1.134919 - 11 1 0 2.088067 -0.996092 0.692007 - --------------------------------------------------------------------- - Rotational constants (GHZ): 22.0974172 2.3614523 2.2185040 - Leave Link 202 at Thu May 23 11:21:08 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.6906329905 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:21:08 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.26D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:21:08 2019, MaxMem= 671088640 cpu: 3.8 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:21:08 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.585124810971 - JPrj=0 DoOrth=F DoCkMO=F. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Leave Link 401 at Thu May 23 11:21:09 2019, MaxMem= 671088640 cpu: 6.7 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.416804980139 - DIIS: error= 3.96D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.416804980139 IErMin= 1 ErrMin= 3.96D-02 - ErrMax= 3.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-01 BMatP= 8.63D-01 - IDIUse=3 WtCom= 6.04D-01 WtEn= 3.96D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.487 Goal= None Shift= 0.000 - Gap= 0.130 Goal= None Shift= 0.000 - GapD= 0.130 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=3.38D-03 MaxDP=1.59D-01 OVMax= 4.63D-01 - - Cycle 2 Pass 1 IDiag 1: - E= -230.497609074786 Delta-E= -0.080804094646 Rises=F Damp=T - DIIS: error= 1.12D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.497609074786 IErMin= 2 ErrMin= 1.12D-02 - ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-01 BMatP= 8.63D-01 - IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01 - Coeff-Com: 0.656D-01 0.934D+00 - Coeff-En: 0.174D+00 0.826D+00 - Coeff: 0.778D-01 0.922D+00 - Gap= 0.334 Goal= None Shift= 0.000 - Gap= 0.211 Goal= None Shift= 0.000 - RMSDP=9.38D-04 MaxDP=3.13D-02 DE=-8.08D-02 OVMax= 3.87D-01 - - Cycle 3 Pass 1 IDiag 1: - E= -230.607575387469 Delta-E= -0.109966312683 Rises=F Damp=F - DIIS: error= 1.04D-02 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.607575387469 IErMin= 3 ErrMin= 1.04D-02 - ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-02 BMatP= 1.03D-01 - IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 - Coeff-Com: -0.396D-01 0.463D+00 0.577D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.355D-01 0.415D+00 0.621D+00 - Gap= 0.327 Goal= None Shift= 0.000 - Gap= 0.157 Goal= None Shift= 0.000 - RMSDP=5.32D-04 MaxDP=1.67D-02 DE=-1.10D-01 OVMax= 1.33D-01 - - Cycle 4 Pass 1 IDiag 1: - E= -230.622054045762 Delta-E= -0.014478658293 Rises=F Damp=F - DIIS: error= 3.56D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.622054045762 IErMin= 4 ErrMin= 3.56D-03 - ErrMax= 3.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-02 BMatP= 7.17D-02 - IDIUse=3 WtCom= 9.64D-01 WtEn= 3.56D-02 - Coeff-Com: -0.132D-01 0.340D-01 0.284D+00 0.695D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.127D-01 0.328D-01 0.274D+00 0.706D+00 - Gap= 0.330 Goal= None Shift= 0.000 - Gap= 0.178 Goal= None Shift= 0.000 - RMSDP=1.65D-04 MaxDP=4.99D-03 DE=-1.45D-02 OVMax= 1.99D-02 - - Cycle 5 Pass 1 IDiag 1: - E= -230.624885084640 Delta-E= -0.002831038878 Rises=F Damp=F - DIIS: error= 1.24D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.624885084640 IErMin= 5 ErrMin= 1.24D-03 - ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-04 BMatP= 1.08D-02 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 - Coeff-Com: 0.478D-02-0.195D-01 0.698D-01 0.172D+00 0.773D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.472D-02-0.192D-01 0.689D-01 0.170D+00 0.776D+00 - Gap= 0.333 Goal= None Shift= 0.000 - Gap= 0.184 Goal= None Shift= 0.000 - RMSDP=1.25D-04 MaxDP=4.09D-03 DE=-2.83D-03 OVMax= 3.11D-02 - - Cycle 6 Pass 1 IDiag 1: - E= -230.625853808231 Delta-E= -0.000968723591 Rises=F Damp=F - DIIS: error= 8.05D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.625853808231 IErMin= 6 ErrMin= 8.05D-04 - ErrMax= 8.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-04 BMatP= 9.90D-04 - IDIUse=3 WtCom= 9.92D-01 WtEn= 8.05D-03 - Coeff-Com: 0.140D-01-0.350D-01-0.415D-01-0.194D+00 0.382D+00 0.874D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.139D-01-0.347D-01-0.411D-01-0.193D+00 0.379D+00 0.875D+00 - Gap= 0.339 Goal= None Shift= 0.000 - Gap= 0.190 Goal= None Shift= 0.000 - RMSDP=1.62D-04 MaxDP=5.26D-03 DE=-9.69D-04 OVMax= 4.30D-02 - - Cycle 7 Pass 1 IDiag 1: - E= -230.626927881318 Delta-E= -0.001074073087 Rises=F Damp=F - DIIS: error= 7.11D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.626927881318 IErMin= 7 ErrMin= 7.11D-04 - ErrMax= 7.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-04 BMatP= 8.57D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.11D-03 - Coeff-Com: 0.604D-02-0.240D-02 0.132D-01-0.108D+00-0.338D+00 0.279D+00 - Coeff-Com: 0.115D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: 0.599D-02-0.238D-02 0.132D-01-0.107D+00-0.335D+00 0.277D+00 - Coeff: 0.115D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.194 Goal= None Shift= 0.000 - RMSDP=1.85D-04 MaxDP=5.17D-03 DE=-1.07D-03 OVMax= 4.98D-02 - - Cycle 8 Pass 1 IDiag 1: - E= -230.627941682400 Delta-E= -0.001013801082 Rises=F Damp=F - DIIS: error= 6.03D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.627941682400 IErMin= 8 ErrMin= 6.03D-04 - ErrMax= 6.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 4.79D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.03D-03 - Coeff-Com: -0.392D-02 0.119D-01 0.812D-01 0.190D+00-0.213D+00-0.584D+00 - Coeff-Com: -0.468D+00 0.199D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.390D-02 0.119D-01 0.807D-01 0.188D+00-0.212D+00-0.580D+00 - Coeff: -0.465D+00 0.198D+01 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.198 Goal= None Shift= 0.000 - RMSDP=2.76D-04 MaxDP=8.21D-03 DE=-1.01D-03 OVMax= 7.72D-02 - - Cycle 9 Pass 1 IDiag 1: - E= -230.629055242194 Delta-E= -0.001113559794 Rises=F Damp=F - DIIS: error= 4.14D-04 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.629055242194 IErMin= 9 ErrMin= 4.14D-04 - ErrMax= 4.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 2.61D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.14D-03 - Coeff-Com: -0.277D-02 0.280D-02 0.479D-01 0.159D+00 0.117D+00-0.428D+00 - Coeff-Com: -0.969D+00 0.862D+00 0.121D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.276D-02 0.279D-02 0.478D-01 0.158D+00 0.116D+00-0.426D+00 - Coeff: -0.965D+00 0.859D+00 0.121D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.204 Goal= None Shift= 0.000 - RMSDP=2.35D-04 MaxDP=7.62D-03 DE=-1.11D-03 OVMax= 6.52D-02 - - Cycle 10 Pass 1 IDiag 1: - E= -230.629647382199 Delta-E= -0.000592140005 Rises=F Damp=F - DIIS: error= 2.71D-04 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.629647382199 IErMin=10 ErrMin= 2.71D-04 - ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-05 BMatP= 1.29D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 - Coeff-Com: 0.109D-02-0.166D-02-0.227D-01-0.522D-01 0.163D+00 0.168D+00 - Coeff-Com: 0.219D+00-0.953D+00 0.527D-01 0.143D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.109D-02-0.166D-02-0.227D-01-0.521D-01 0.163D+00 0.167D+00 - Coeff: 0.218D+00-0.951D+00 0.526D-01 0.143D+01 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.204 Goal= None Shift= 0.000 - RMSDP=1.35D-04 MaxDP=4.79D-03 DE=-5.92D-04 OVMax= 3.99D-02 - - Cycle 11 Pass 1 IDiag 1: - E= -230.629833395973 Delta-E= -0.000186013773 Rises=F Damp=F - DIIS: error= 1.26D-04 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.629833395973 IErMin=11 ErrMin= 1.26D-04 - ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 3.55D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 - Coeff-Com: 0.594D-03-0.131D-02-0.234D-02-0.176D-01-0.268D-01 0.379D-01 - Coeff-Com: 0.238D-01-0.820D-01-0.191D+00-0.718D-01 0.133D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.593D-03-0.131D-02-0.234D-02-0.176D-01-0.268D-01 0.379D-01 - Coeff: 0.238D-01-0.819D-01-0.190D+00-0.717D-01 0.133D+01 - Gap= 0.359 Goal= None Shift= 0.000 - Gap= 0.208 Goal= None Shift= 0.000 - RMSDP=1.26D-04 MaxDP=4.24D-03 DE=-1.86D-04 OVMax= 3.51D-02 - - Cycle 12 Pass 1 IDiag 1: - E= -230.629891721994 Delta-E= -0.000058326021 Rises=F Damp=F - DIIS: error= 1.30D-04 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.629891721994 IErMin=11 ErrMin= 1.26D-04 - ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 1.14D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 - Coeff-Com: -0.819D-03 0.183D-02 0.584D-02 0.184D-01-0.339D-01-0.711D-01 - Coeff-Com: -0.233D-01 0.239D+00-0.569D-01-0.498D+00 0.703D+00 0.715D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.818D-03 0.183D-02 0.583D-02 0.184D-01-0.338D-01-0.710D-01 - Coeff: -0.233D-01 0.239D+00-0.569D-01-0.497D+00 0.702D+00 0.716D+00 - Gap= 0.358 Goal= None Shift= 0.000 - Gap= 0.206 Goal= None Shift= 0.000 - RMSDP=1.13D-05 MaxDP=3.79D-04 DE=-5.83D-05 OVMax= 1.94D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.629896279091 Delta-E= -0.000004557098 Rises=F Damp=F - DIIS: error= 1.65D-05 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.629896279091 IErMin=13 ErrMin= 1.65D-05 - ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 1.14D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.994D-04 0.103D-03 0.241D-02 0.651D-02-0.187D-02-0.172D-01 - Coeff-Com: -0.407D-01 0.615D-01 0.345D-01-0.919D-01-0.825D-01-0.243D-01 - Coeff-Com: 0.115D+01 - Coeff: -0.994D-04 0.103D-03 0.241D-02 0.651D-02-0.187D-02-0.172D-01 - Coeff: -0.407D-01 0.615D-01 0.345D-01-0.919D-01-0.825D-01-0.243D-01 - Coeff: 0.115D+01 - Gap= 0.358 Goal= None Shift= 0.000 - Gap= 0.207 Goal= None Shift= 0.000 - RMSDP=1.67D-05 MaxDP=5.58D-04 DE=-4.56D-06 OVMax= 4.86D-03 - - Cycle 14 Pass 1 IDiag 1: - E= -230.629897408570 Delta-E= -0.000001129479 Rises=F Damp=F - DIIS: error= 7.53D-06 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.629897408570 IErMin=14 ErrMin= 7.53D-06 - ErrMax= 7.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-08 BMatP= 2.58D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.584D-04-0.122D-03-0.186D-03-0.684D-03 0.249D-02 0.103D-02 - Coeff-Com: 0.292D-02-0.107D-01 0.633D-02 0.250D-01-0.525D-01-0.959D-01 - Coeff-Com: -0.145D-01 0.114D+01 - Coeff: 0.584D-04-0.122D-03-0.186D-03-0.684D-03 0.249D-02 0.103D-02 - Coeff: 0.292D-02-0.107D-01 0.633D-02 0.250D-01-0.525D-01-0.959D-01 - Coeff: -0.145D-01 0.114D+01 - Gap= 0.358 Goal= None Shift= 0.000 - Gap= 0.206 Goal= None Shift= 0.000 - RMSDP=1.89D-06 MaxDP=5.37D-05 DE=-1.13D-06 OVMax= 5.31D-04 - - Cycle 15 Pass 1 IDiag 1: - E= -230.629897447413 Delta-E= -0.000000038843 Rises=F Damp=F - DIIS: error= 4.13D-06 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -230.629897447413 IErMin=15 ErrMin= 4.13D-06 - ErrMax= 4.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 6.65D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.873D-05-0.188D-04 0.622D-05-0.129D-03-0.224D-03 0.615D-03 - Coeff-Com: 0.625D-03-0.133D-02-0.216D-02 0.702D-02 0.915D-02 0.218D-01 - Coeff-Com: -0.125D+00-0.701D-03 0.109D+01 - Coeff: 0.873D-05-0.188D-04 0.622D-05-0.129D-03-0.224D-03 0.615D-03 - Coeff: 0.625D-03-0.133D-02-0.216D-02 0.702D-02 0.915D-02 0.218D-01 - Coeff: -0.125D+00-0.701D-03 0.109D+01 - Gap= 0.358 Goal= None Shift= 0.000 - Gap= 0.206 Goal= None Shift= 0.000 - RMSDP=3.37D-07 MaxDP=9.96D-06 DE=-3.88D-08 OVMax= 3.86D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.629897452042 Delta-E= -0.000000004629 Rises=F Damp=F - DIIS: error= 6.18D-07 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -230.629897452042 IErMin=16 ErrMin= 6.18D-07 - ErrMax= 6.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-10 BMatP= 1.24D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.939D-05 0.189D-04 0.626D-04 0.196D-03-0.170D-03-0.302D-03 - Coeff-Com: -0.459D-03 0.151D-02-0.493D-03-0.277D-02 0.276D-02 0.134D-01 - Coeff-Com: 0.603D-02-0.135D+00-0.221D-01 0.114D+01 - Coeff: -0.939D-05 0.189D-04 0.626D-04 0.196D-03-0.170D-03-0.302D-03 - Coeff: -0.459D-03 0.151D-02-0.493D-03-0.277D-02 0.276D-02 0.134D-01 - Coeff: 0.603D-02-0.135D+00-0.221D-01 0.114D+01 - Gap= 0.358 Goal= None Shift= 0.000 - Gap= 0.206 Goal= None Shift= 0.000 - RMSDP=1.20D-07 MaxDP=3.79D-06 DE=-4.63D-09 OVMax= 1.79D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.629897452403 Delta-E= -0.000000000361 Rises=F Damp=F - DIIS: error= 4.11D-07 at cycle 17 NSaved= 17. - NSaved=17 IEnMin=17 EnMin= -230.629897452403 IErMin=17 ErrMin= 4.11D-07 - ErrMax= 4.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 4.30D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.129D-05-0.336D-05 0.577D-06-0.127D-04 0.140D-04-0.266D-05 - Coeff-Com: 0.700D-04-0.446D-04 0.182D-03-0.693D-03-0.176D-02-0.174D-02 - Coeff-Com: 0.163D-01-0.208D-02-0.148D+00 0.523D-02 0.113D+01 - Coeff: 0.129D-05-0.336D-05 0.577D-06-0.127D-04 0.140D-04-0.266D-05 - Coeff: 0.700D-04-0.446D-04 0.182D-03-0.693D-03-0.176D-02-0.174D-02 - Coeff: 0.163D-01-0.208D-02-0.148D+00 0.523D-02 0.113D+01 - Gap= 0.358 Goal= None Shift= 0.000 - Gap= 0.206 Goal= None Shift= 0.000 - RMSDP=8.39D-08 MaxDP=2.02D-06 DE=-3.61D-10 OVMax= 1.96D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.629897452481 Delta-E= -0.000000000077 Rises=F Damp=F - DIIS: error= 7.43D-08 at cycle 18 NSaved= 18. - NSaved=18 IEnMin=18 EnMin= -230.629897452481 IErMin=18 ErrMin= 7.43D-08 - ErrMax= 7.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-12 BMatP= 1.14D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.497D-06-0.104D-05 0.278D-05 0.780D-05 0.921D-05-0.101D-04 - Coeff-Com: -0.678D-04 0.396D-04 0.120D-03 0.323D-03-0.465D-03-0.764D-03 - Coeff-Com: -0.341D-02 0.137D-01 0.341D-01-0.120D+00-0.234D+00 0.131D+01 - Coeff: 0.497D-06-0.104D-05 0.278D-05 0.780D-05 0.921D-05-0.101D-04 - Coeff: -0.678D-04 0.396D-04 0.120D-03 0.323D-03-0.465D-03-0.764D-03 - Coeff: -0.341D-02 0.137D-01 0.341D-01-0.120D+00-0.234D+00 0.131D+01 - Gap= 0.358 Goal= None Shift= 0.000 - Gap= 0.206 Goal= None Shift= 0.000 - RMSDP=1.91D-08 MaxDP=5.79D-07 DE=-7.75D-11 OVMax= 3.18D-06 - - Cycle 19 Pass 1 IDiag 1: - E= -230.629897452484 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 6.81D-08 at cycle 19 NSaved= 19. - NSaved=19 IEnMin=19 EnMin= -230.629897452484 IErMin=19 ErrMin= 6.81D-08 - ErrMax= 6.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-12 BMatP= 5.90D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.195D-06 0.330D-06 0.149D-05 0.586D-05-0.720D-05 0.123D-04 - Coeff-Com: -0.404D-04 0.573D-04-0.339D-04 0.381D-04 0.180D-03 0.813D-03 - Coeff-Com: -0.214D-02-0.119D-02 0.172D-01 0.124D-01-0.131D+00-0.955D-01 - Coeff-Com: 0.120D+01 - Coeff: -0.195D-06 0.330D-06 0.149D-05 0.586D-05-0.720D-05 0.123D-04 - Coeff: -0.404D-04 0.573D-04-0.339D-04 0.381D-04 0.180D-03 0.813D-03 - Coeff: -0.214D-02-0.119D-02 0.172D-01 0.124D-01-0.131D+00-0.955D-01 - Coeff: 0.120D+01 - Gap= 0.358 Goal= None Shift= 0.000 - Gap= 0.206 Goal= None Shift= 0.000 - RMSDP=6.82D-09 MaxDP=1.92D-07 DE=-2.79D-12 OVMax= 1.36D-06 - - SCF Done: E(UM062X) = -230.629897452 A.U. after 19 cycles - NFock= 19 Conv=0.68D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7631 S= 0.5065 - = 0.000000000000E+00 - KE= 2.294221498128D+02 PE=-7.864678629954D+02 EE= 2.037251827396D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7631, after 0.7501 - Leave Link 502 at Thu May 23 11:21:32 2019, MaxMem= 671088640 cpu: 153.8 elap: 23.4 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -19.70401 -19.67753 -10.55453 -10.54160 -1.30854 - Alpha occ. eigenvalues -- -0.98649 -0.85965 -0.71183 -0.66172 -0.56182 - Alpha occ. eigenvalues -- -0.54823 -0.51898 -0.49690 -0.43424 -0.41851 - Alpha occ. eigenvalues -- -0.41121 -0.33678 -0.31354 - Alpha virt. eigenvalues -- 0.04456 0.07817 0.11589 0.12766 0.13753 - Alpha virt. eigenvalues -- 0.15140 0.16993 0.21384 0.23406 0.28746 - Alpha virt. eigenvalues -- 0.30415 0.31030 0.31369 0.36750 0.41752 - Alpha virt. eigenvalues -- 0.45997 0.46217 0.47502 0.49204 0.50576 - Alpha virt. eigenvalues -- 0.51630 0.51886 0.55380 0.56791 0.57254 - Alpha virt. eigenvalues -- 0.61374 0.65124 0.65483 0.68616 0.69557 - Alpha virt. eigenvalues -- 0.73268 0.79017 0.81663 0.82893 0.85884 - Alpha virt. eigenvalues -- 0.87573 0.92071 0.93213 0.98980 0.99736 - Alpha virt. eigenvalues -- 1.05775 1.08167 1.09657 1.10202 1.11154 - Alpha virt. eigenvalues -- 1.13202 1.16878 1.17697 1.18376 1.19917 - Alpha virt. eigenvalues -- 1.23688 1.30313 1.31034 1.32931 1.34988 - Alpha virt. eigenvalues -- 1.38958 1.39409 1.40605 1.47050 1.48590 - Alpha virt. eigenvalues -- 1.50939 1.53326 1.56399 1.60283 1.66783 - Alpha virt. eigenvalues -- 1.80029 1.80368 1.95018 2.00467 2.08540 - Alpha virt. eigenvalues -- 2.18724 2.21634 2.23085 2.24570 2.30042 - Alpha virt. eigenvalues -- 2.36513 2.39075 2.42073 2.45850 2.52786 - Alpha virt. eigenvalues -- 2.55262 2.57833 2.60466 2.68304 2.71565 - Alpha virt. eigenvalues -- 2.73821 2.78778 2.80916 2.86846 2.88080 - Alpha virt. eigenvalues -- 2.90260 2.90447 2.94377 2.99692 3.06146 - Alpha virt. eigenvalues -- 3.06787 3.07757 3.10557 3.12868 3.13539 - Alpha virt. eigenvalues -- 3.18945 3.20980 3.21412 3.22543 3.25931 - Alpha virt. eigenvalues -- 3.27465 3.31439 3.36217 3.38724 3.39555 - Alpha virt. eigenvalues -- 3.42105 3.43235 3.46863 3.51362 3.51563 - Alpha virt. eigenvalues -- 3.61914 3.63249 3.66680 3.70243 3.72209 - Alpha virt. eigenvalues -- 3.72420 3.75407 3.75849 3.77483 3.79848 - Alpha virt. eigenvalues -- 3.80934 3.83732 3.86104 3.86874 3.90519 - Alpha virt. eigenvalues -- 3.92953 3.93504 3.95223 3.95512 3.98490 - Alpha virt. eigenvalues -- 3.99174 4.04873 4.08000 4.09711 4.17213 - Alpha virt. eigenvalues -- 4.19167 4.20948 4.21696 4.25368 4.28260 - Alpha virt. eigenvalues -- 4.36716 4.37283 4.43796 4.49599 4.62922 - Alpha virt. eigenvalues -- 4.69458 4.70840 4.72019 4.73351 4.74342 - Alpha virt. eigenvalues -- 4.79657 4.82163 4.86522 4.91195 4.92842 - Alpha virt. eigenvalues -- 4.94613 5.05713 5.09397 5.15756 5.18116 - Alpha virt. eigenvalues -- 5.18807 5.20301 5.21308 5.24753 5.26431 - Alpha virt. eigenvalues -- 5.30557 5.36892 5.39516 5.50772 5.57678 - Alpha virt. eigenvalues -- 5.72939 5.74823 5.75410 5.93790 6.05618 - Alpha virt. eigenvalues -- 6.22457 6.24925 6.33913 6.36093 6.43019 - Alpha virt. eigenvalues -- 6.47513 6.55935 6.61129 6.64470 6.71365 - Alpha virt. eigenvalues -- 6.81939 6.98080 7.14534 7.25897 7.60826 - Alpha virt. eigenvalues -- 7.70304 9.77185 11.69205 11.96598 13.04060 - Beta occ. eigenvalues -- -19.70073 -19.66798 -10.54982 -10.54176 -1.28929 - Beta occ. eigenvalues -- -0.95729 -0.84925 -0.69676 -0.64252 -0.54979 - Beta occ. eigenvalues -- -0.51324 -0.50336 -0.48289 -0.42725 -0.41066 - Beta occ. eigenvalues -- -0.37229 -0.30604 - Beta virt. eigenvalues -- -0.09961 0.04710 0.07951 0.11588 0.12948 - Beta virt. eigenvalues -- 0.13701 0.15374 0.18531 0.22363 0.24157 - Beta virt. eigenvalues -- 0.28852 0.30429 0.31373 0.31676 0.37176 - Beta virt. eigenvalues -- 0.42077 0.46564 0.46823 0.48086 0.49943 - Beta virt. eigenvalues -- 0.51514 0.52159 0.52255 0.55695 0.57356 - Beta virt. eigenvalues -- 0.57776 0.61830 0.65304 0.65836 0.69195 - Beta virt. eigenvalues -- 0.70178 0.73643 0.79437 0.81961 0.82967 - Beta virt. eigenvalues -- 0.86243 0.87807 0.92084 0.93567 0.99191 - Beta virt. eigenvalues -- 0.99932 1.06336 1.08565 1.09924 1.10453 - Beta virt. eigenvalues -- 1.11570 1.13393 1.17222 1.18157 1.18964 - Beta virt. eigenvalues -- 1.20547 1.24056 1.30769 1.31092 1.33502 - Beta virt. eigenvalues -- 1.35011 1.39117 1.39729 1.40971 1.47588 - Beta virt. eigenvalues -- 1.49047 1.51198 1.53946 1.57154 1.60816 - Beta virt. eigenvalues -- 1.67932 1.80914 1.81427 1.95240 2.01387 - Beta virt. eigenvalues -- 2.09602 2.19159 2.22092 2.23638 2.24713 - Beta virt. eigenvalues -- 2.30778 2.37179 2.39558 2.42397 2.47330 - Beta virt. eigenvalues -- 2.53752 2.56192 2.58360 2.61595 2.66703 - Beta virt. eigenvalues -- 2.72094 2.74491 2.79362 2.81198 2.87569 - Beta virt. eigenvalues -- 2.89091 2.91134 2.91459 2.95441 3.00731 - Beta virt. eigenvalues -- 3.06944 3.07622 3.08609 3.12108 3.14971 - Beta virt. eigenvalues -- 3.15391 3.19435 3.21893 3.22198 3.23403 - Beta virt. eigenvalues -- 3.26156 3.27498 3.32070 3.36735 3.38930 - Beta virt. eigenvalues -- 3.40030 3.42699 3.43604 3.47439 3.51645 - Beta virt. eigenvalues -- 3.52266 3.62616 3.63701 3.67540 3.70650 - Beta virt. eigenvalues -- 3.72540 3.72958 3.75540 3.76101 3.77956 - Beta virt. eigenvalues -- 3.80146 3.81250 3.84037 3.86298 3.87223 - Beta virt. eigenvalues -- 3.91229 3.93756 3.94217 3.96189 3.96367 - Beta virt. eigenvalues -- 3.98711 3.99203 4.05256 4.08395 4.10260 - Beta virt. eigenvalues -- 4.17773 4.19278 4.21483 4.22062 4.26073 - Beta virt. eigenvalues -- 4.28869 4.37228 4.38180 4.44361 4.49688 - Beta virt. eigenvalues -- 4.63640 4.70208 4.71392 4.72363 4.73938 - Beta virt. eigenvalues -- 4.74925 4.80502 4.83097 4.87411 4.91486 - Beta virt. eigenvalues -- 4.93923 4.95153 5.06199 5.09964 5.16972 - Beta virt. eigenvalues -- 5.18482 5.18888 5.21262 5.22238 5.25622 - Beta virt. eigenvalues -- 5.28096 5.31731 5.37754 5.41821 5.52078 - Beta virt. eigenvalues -- 5.58405 5.74132 5.74418 5.78662 5.95092 - Beta virt. eigenvalues -- 6.06164 6.23955 6.27357 6.35423 6.38766 - Beta virt. eigenvalues -- 6.44394 6.49013 6.57687 6.62712 6.66304 - Beta virt. eigenvalues -- 6.72651 6.81909 6.99007 7.15805 7.26550 - Beta virt. eigenvalues -- 7.61922 7.69842 9.78162 11.69675 11.97659 - Beta virt. eigenvalues -- 13.04193 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 7.880271 -0.002562 0.009188 -0.000102 -0.012584 0.000086 - 2 O -0.002562 8.190751 -0.088393 0.002226 0.153801 -0.002690 - 3 C 0.009188 -0.088393 5.233509 0.275456 0.249768 0.389490 - 4 C -0.000102 0.002226 0.275456 4.950860 -0.022674 -0.043402 - 5 H -0.012584 0.153801 0.249768 -0.022674 0.436018 -0.008398 - 6 H 0.000086 -0.002690 0.389490 -0.043402 -0.008398 0.588634 - 7 H -0.000116 0.001895 0.377979 -0.032557 -0.011332 -0.041045 - 8 H 0.000017 -0.000236 -0.027868 0.377059 0.003701 -0.005090 - 9 H 0.000011 0.000813 -0.046114 0.401988 -0.004166 -0.007084 - 10 H -0.000027 0.000239 -0.041774 0.401107 -0.002335 0.007941 - 11 H 0.312198 -0.032426 -0.002483 0.000359 -0.002671 0.000255 - 7 8 9 10 11 - 1 O -0.000116 0.000017 0.000011 -0.000027 0.312198 - 2 O 0.001895 -0.000236 0.000813 0.000239 -0.032426 - 3 C 0.377979 -0.027868 -0.046114 -0.041774 -0.002483 - 4 C -0.032557 0.377059 0.401988 0.401107 0.000359 - 5 H -0.011332 0.003701 -0.004166 -0.002335 -0.002671 - 6 H -0.041045 -0.005090 -0.007084 0.007941 0.000255 - 7 H 0.585608 -0.006714 0.008347 -0.006865 0.000001 - 8 H -0.006714 0.615268 -0.035856 -0.032483 -0.000033 - 9 H 0.008347 -0.035856 0.617520 -0.034883 0.000051 - 10 H -0.006865 -0.032483 -0.034883 0.596700 0.000044 - 11 H 0.000001 -0.000033 0.000051 0.000044 0.466745 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 O 0.174889 -0.058978 0.006332 -0.000240 -0.001687 -0.000107 - 2 O -0.058978 0.541453 -0.065005 0.002714 0.002875 0.001618 - 3 C 0.006332 -0.065005 0.615193 -0.022899 0.028397 -0.007177 - 4 C -0.000240 0.002714 -0.022899 -0.032783 0.008137 0.001670 - 5 H -0.001687 0.002875 0.028397 0.008137 -0.091403 0.001188 - 6 H -0.000107 0.001618 -0.007177 0.001670 0.001188 -0.021937 - 7 H -0.000081 0.001263 -0.009144 0.000811 0.001611 0.005778 - 8 H 0.000014 -0.000286 -0.016642 0.019668 -0.001267 -0.001543 - 9 H -0.000082 0.000615 -0.002904 0.000421 0.001038 0.000765 - 10 H -0.000040 0.000476 -0.003289 0.001386 0.000578 -0.000013 - 11 H 0.004114 -0.007870 0.001456 -0.000143 0.001829 -0.000096 - 7 8 9 10 11 - 1 O -0.000081 0.000014 -0.000082 -0.000040 0.004114 - 2 O 0.001263 -0.000286 0.000615 0.000476 -0.007870 - 3 C -0.009144 -0.016642 -0.002904 -0.003289 0.001456 - 4 C 0.000811 0.019668 0.000421 0.001386 -0.000143 - 5 H 0.001611 -0.001267 0.001038 0.000578 0.001829 - 6 H 0.005778 -0.001543 0.000765 -0.000013 -0.000096 - 7 H -0.014578 -0.002114 0.000110 0.000926 -0.000026 - 8 H -0.002114 0.036907 -0.003032 -0.002924 0.000013 - 9 H 0.000110 -0.003032 0.006771 0.000746 -0.000049 - 10 H 0.000926 -0.002924 0.000746 0.006169 -0.000014 - 11 H -0.000026 0.000013 -0.000049 -0.000014 0.001531 - Mulliken charges and spin densities: - 1 2 - 1 O -0.186380 0.124132 - 2 O -0.223418 0.418873 - 3 C -0.328758 0.524317 - 4 C -0.310321 -0.021258 - 5 H 0.220872 -0.048704 - 6 H 0.121303 -0.019853 - 7 H 0.124800 -0.015444 - 8 H 0.112233 0.028793 - 9 H 0.099374 0.004399 - 10 H 0.112336 0.004000 - 11 H 0.257960 0.000744 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 O 0.071580 0.124876 - 2 O -0.002546 0.370169 - 3 C -0.082655 0.489020 - 4 C 0.013622 0.015934 - Electronic spatial extent (au): = 540.5269 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -1.5123 Y= -1.5085 Z= 1.3590 Tot= 2.5317 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -27.3900 YY= -25.0224 ZZ= -25.4220 - XY= -3.6630 XZ= 2.7185 YZ= -1.4677 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -1.4453 YY= 0.9224 ZZ= 0.5228 - XY= -3.6630 XZ= 2.7185 YZ= -1.4677 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 8.6589 YYY= -2.3593 ZZZ= 1.1220 XYY= 8.1959 - XXY= -3.1150 XXZ= 5.9739 XZZ= 6.0070 YZZ= -1.2676 - YYZ= 1.6164 XYZ= -3.0483 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -566.6634 YYYY= -81.3366 ZZZZ= -41.1215 XXXY= -17.9107 - XXXZ= 10.6216 YYYX= -9.6335 YYYZ= -4.6193 ZZZX= 3.0038 - ZZZY= -0.4139 XXYY= -101.8669 XXZZ= -96.8489 YYZZ= -19.0651 - XXYZ= -7.3311 YYXZ= 4.1157 ZZXY= -3.4935 - N-N= 1.226906329905D+02 E-N=-7.864678621259D+02 KE= 2.294221498128D+02 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 O(17) -0.00671 4.06922 1.45200 1.35734 - 2 O(17) 0.10493 -63.60923 -22.69736 -21.21776 - 3 C(13) 0.19375 217.81477 77.72173 72.65519 - 4 C(13) -0.01109 -12.47214 -4.45037 -4.16026 - 5 H(1) -0.02980 -133.21460 -47.53428 -44.43561 - 6 H(1) -0.00181 -8.10274 -2.89126 -2.70278 - 7 H(1) -0.00026 -1.16522 -0.41578 -0.38868 - 8 H(1) 0.01597 71.36430 25.46456 23.80457 - 9 H(1) 0.00251 11.23098 4.00749 3.74625 - 10 H(1) 0.00236 10.55536 3.76642 3.52089 - 11 H(1) 0.00264 11.78492 4.20515 3.93103 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.289050 -0.142759 -0.146290 - 2 Atom 0.139070 0.801950 -0.941020 - 3 Atom 0.420249 -0.192582 -0.227667 - 4 Atom 0.026980 -0.011662 -0.015318 - 5 Atom 0.193073 -0.090225 -0.102848 - 6 Atom -0.007334 -0.027291 0.034625 - 7 Atom -0.006858 0.010338 -0.003480 - 8 Atom 0.008999 -0.002519 -0.006480 - 9 Atom -0.001189 0.006605 -0.005416 - 10 Atom 0.000844 -0.000212 -0.000633 - 11 Atom -0.015668 0.001986 0.013682 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.513502 0.405161 0.210096 - 2 Atom 1.400622 0.202954 0.313718 - 3 Atom -0.244344 -0.186741 0.065176 - 4 Atom 0.008172 -0.004429 -0.000020 - 5 Atom -0.052041 -0.031788 0.012317 - 6 Atom -0.006896 -0.001424 0.018715 - 7 Atom -0.016878 0.001371 -0.032985 - 8 Atom 0.001588 -0.002100 0.001176 - 9 Atom 0.006294 -0.002258 -0.003909 - 10 Atom 0.005576 0.005500 0.006152 - 11 Atom -0.003438 0.005936 -0.029753 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.4982 36.048 12.863 12.024 -0.6209 0.7333 0.2771 - 1 O(17) Bbb -0.3412 24.692 8.811 8.237 -0.1714 -0.4720 0.8648 - Bcc 0.8394 -60.741 -21.674 -20.261 0.7649 0.4895 0.4187 - - Baa -1.0153 73.468 26.215 24.506 0.4104 -0.4530 0.7914 - 2 O(17) Bbb -0.9422 68.179 24.328 22.742 0.6741 -0.4338 -0.5979 - Bcc 1.9576 -141.647 -50.543 -47.248 0.6141 0.7789 0.1273 - - Baa -0.2781 -37.321 -13.317 -12.449 0.3818 0.8833 0.2722 - 3 C(13) Bbb -0.2776 -37.246 -13.290 -12.424 0.1291 -0.3426 0.9306 - Bcc 0.5557 74.568 26.608 24.873 0.9152 -0.3202 -0.2448 - - Baa -0.0160 -2.149 -0.767 -0.717 0.1506 -0.2785 0.9486 - 4 C(13) Bbb -0.0130 -1.751 -0.625 -0.584 -0.1586 0.9403 0.3012 - Bcc 0.0291 3.900 1.392 1.301 0.9758 0.1959 -0.0975 - - Baa -0.1104 -58.892 -21.014 -19.644 -0.0001 -0.5217 0.8531 - 5 H(1) Bbb -0.0956 -50.997 -18.197 -17.011 0.2067 0.8347 0.5105 - Bcc 0.2060 109.889 39.211 36.655 0.9784 -0.1764 -0.1078 - - Baa -0.0340 -18.134 -6.471 -6.049 0.2298 0.9401 -0.2517 - 6 H(1) Bbb -0.0061 -3.243 -1.157 -1.082 0.9708 -0.2032 0.1274 - Bcc 0.0401 21.376 7.628 7.130 -0.0686 0.2736 0.9594 - - Baa -0.0340 -18.155 -6.478 -6.056 0.3641 0.6409 0.6758 - 7 H(1) Bbb -0.0073 -3.876 -1.383 -1.293 0.8866 -0.0162 -0.4623 - Bcc 0.0413 22.031 7.861 7.349 -0.2854 0.7674 -0.5741 - - Baa -0.0072 -3.829 -1.366 -1.277 0.1511 -0.2901 0.9450 - 8 H(1) Bbb -0.0023 -1.212 -0.433 -0.404 -0.0771 0.9496 0.3039 - Bcc 0.0094 5.041 1.799 1.682 0.9855 0.1188 -0.1211 - - Baa -0.0066 -3.540 -1.263 -1.181 0.1573 0.2101 0.9649 - 9 H(1) Bbb -0.0047 -2.504 -0.893 -0.835 0.8681 -0.4953 -0.0336 - Bcc 0.0113 6.044 2.157 2.016 0.4708 0.8430 -0.2603 - - Baa -0.0066 -3.511 -1.253 -1.171 -0.0326 -0.6795 0.7330 - 10 H(1) Bbb -0.0049 -2.621 -0.935 -0.874 0.8049 -0.4526 -0.3837 - Bcc 0.0115 6.132 2.188 2.046 0.5925 0.5775 0.5617 - - Baa -0.0227 -12.105 -4.319 -4.038 -0.1753 0.7478 0.6404 - 11 H(1) Bbb -0.0163 -8.701 -3.105 -2.902 0.9768 0.2133 0.0183 - Bcc 0.0390 20.806 7.424 6.940 0.1229 -0.6287 0.7678 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu May 23 11:21:33 2019, MaxMem= 671088640 cpu: 6.7 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:21:33 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:21:33 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:21:36 2019, MaxMem= 671088640 cpu: 50.8 elap: 2.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-5.94998429D-01-5.93503260D-01 5.34654105D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.018792819 0.073872123 0.015764184 - 2 8 -0.002519081 -0.077035097 -0.028294690 - 3 6 -0.022763439 -0.000157682 0.000550244 - 4 6 0.005755157 0.005446074 0.006344618 - 5 1 -0.037812627 0.008061921 -0.005146552 - 6 1 0.012373298 -0.000462965 0.013664981 - 7 1 0.013740395 0.010475698 -0.000831824 - 8 1 0.008723676 0.004585516 0.004783729 - 9 1 -0.007011787 -0.010463764 0.005008412 - 10 1 -0.003748366 0.003235648 -0.012862056 - 11 1 0.014469955 -0.017557472 0.001018953 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.077035097 RMS 0.022424681 - Leave Link 716 at Thu May 23 11:21:36 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.060649032 RMS 0.017021998 - Search for a local minimum. - Step number 1 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .16160D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00230 0.00230 0.00526 0.02405 0.05119 - Eigenvalues --- 0.05590 0.05844 0.05874 0.10891 0.13596 - Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 - Eigenvalues --- 0.16000 0.30544 0.32556 0.32562 0.32567 - Eigenvalues --- 0.32589 0.32603 0.49447 0.629281000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-3.62631084D-02 EMin= 2.30000000D-03 - Linear search not attempted -- first point. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.832 - Iteration 1 RMS(Cart)= 0.07008749 RMS(Int)= 0.01402460 - Iteration 2 RMS(Cart)= 0.02390199 RMS(Int)= 0.00096716 - Iteration 3 RMS(Cart)= 0.00058592 RMS(Int)= 0.00074912 - Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00074912 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.51D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.48696 0.06065 0.00000 0.07579 0.07579 2.56275 - R2 1.87128 -0.01949 0.00000 -0.03055 -0.03055 1.84073 - R3 2.19858 0.03326 0.00000 0.00000 0.00000 2.19858 - R4 2.86891 0.00041 0.00000 0.00101 0.00101 2.86992 - R5 2.58636 -0.01536 0.00000 0.00000 0.00000 2.58636 - R6 2.09839 -0.01355 0.00000 -0.03115 -0.03115 2.06724 - R7 2.09827 -0.01298 0.00000 -0.02983 -0.02983 2.06844 - R8 2.09818 -0.01068 0.00000 -0.02454 -0.02454 2.07364 - R9 2.09755 -0.01269 0.00000 -0.02912 -0.02912 2.06843 - R10 2.09780 -0.01302 0.00000 -0.02990 -0.02990 2.06790 - A1 1.82400 0.01286 0.00000 0.05450 0.05450 1.87849 - A2 2.42613 -0.05902 0.00000 -0.25012 -0.25012 2.17601 - A3 1.91175 0.00449 0.00000 0.01346 0.01392 1.92566 - A4 1.91730 0.00787 0.00000 0.04781 0.04701 1.96431 - A5 1.91741 0.00675 0.00000 0.04323 0.04240 1.95981 - A6 1.90588 -0.00992 0.00000 -0.06011 -0.06039 1.84549 - A7 1.90582 -0.00877 0.00000 -0.05338 -0.05369 1.85213 - A8 1.90558 -0.00064 0.00000 0.00770 0.00412 1.90969 - A9 1.91786 0.00115 0.00000 0.00284 0.00282 1.92068 - A10 1.91413 0.00556 0.00000 0.02442 0.02418 1.93832 - A11 1.91409 0.00532 0.00000 0.02370 0.02346 1.93755 - A12 1.90676 -0.00404 0.00000 -0.01939 -0.01940 1.88736 - A13 1.90663 -0.00376 0.00000 -0.01764 -0.01766 1.88897 - A14 1.90424 -0.00435 0.00000 -0.01438 -0.01482 1.88942 - A15 2.57727 0.02360 0.00000 0.00000 0.00000 2.57727 - D1 -0.68936 -0.01741 0.00000 -0.24000 -0.24000 -0.92936 - D2 2.42838 0.00106 0.00000 0.02276 0.02276 2.45114 - D3 -3.14153 -0.00035 0.00000 -0.00316 -0.00317 3.13848 - D4 1.04539 0.00044 0.00000 0.00369 0.00379 1.04918 - D5 -1.04545 -0.00093 0.00000 -0.00832 -0.00843 -1.05389 - D6 1.04831 0.00421 0.00000 0.03285 0.03342 1.08173 - D7 -1.04796 0.00499 0.00000 0.03971 0.04038 -1.00757 - D8 -3.13879 0.00362 0.00000 0.02770 0.02816 -3.11064 - D9 -1.04820 -0.00417 0.00000 -0.03374 -0.03430 -1.08249 - D10 3.13872 -0.00339 0.00000 -0.02688 -0.02733 3.11139 - D11 1.04789 -0.00476 0.00000 -0.03889 -0.03956 1.00833 - D12 -2.85790 -0.00036 0.00000 -0.00359 -0.00358 -2.86148 - D13 -0.75758 0.00592 0.00000 0.02623 0.02463 -0.73295 - D14 1.32487 -0.00598 0.00000 -0.03192 -0.03034 1.29453 - Item Value Threshold Converged? - Maximum Force 0.060649 0.002500 NO - RMS Force 0.016160 0.001667 NO - Maximum Displacement 0.251332 0.010000 NO - RMS Displacement 0.089389 0.006667 NO - Predicted change in Energy=-2.044968D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:21:36 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.864601 0.463006 0.250074 - 2 8 0 1.938843 -0.510078 0.062398 - 3 6 0 -0.463054 -0.641357 -0.299968 - 4 6 0 -1.474218 0.335866 0.273632 - 5 1 0 0.790292 -0.361241 0.173151 - 6 1 0 -0.389923 -0.577969 -1.389614 - 7 1 0 -0.673680 -1.675291 -0.008934 - 8 1 0 -2.476563 0.109093 -0.111071 - 9 1 0 -1.227491 1.365433 -0.004200 - 10 1 0 -1.504461 0.273374 1.365713 - 11 1 0 2.615755 1.219165 -0.311280 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.356150 0.000000 - 3 C 3.549007 2.432623 0.000000 - 4 C 4.340746 3.522673 1.518695 0.000000 - 5 H 2.233396 1.163438 1.368643 2.371510 0.000000 - 6 H 3.790004 2.745195 1.093936 2.185676 1.970308 - 7 H 4.142322 2.861483 1.094570 2.182993 1.975626 - 8 H 5.365046 4.461981 2.157099 1.097323 3.312754 - 9 H 4.198124 3.680712 2.167728 1.094565 2.661635 - 10 H 4.513237 3.764142 2.166969 1.094286 2.662861 - 11 H 0.974073 1.894235 3.597324 4.224953 2.462655 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.786313 0.000000 - 8 H 2.541810 2.538670 0.000000 - 9 H 2.529368 3.090749 1.774822 0.000000 - 10 H 3.091732 2.525301 1.775630 1.773687 0.000000 - 11 H 3.664232 4.392001 5.215751 3.858268 4.547857 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.81D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.206111 -0.437277 -0.009324 - 2 8 0 1.231316 0.494982 -0.150076 - 3 6 0 -1.180357 0.613068 0.145802 - 4 6 0 -2.132638 -0.548173 -0.080281 - 5 1 0 0.093481 0.259332 -0.208301 - 6 1 0 -1.124255 0.910997 1.196890 - 7 1 0 -1.435118 1.484065 -0.466201 - 8 1 0 -3.151620 -0.260618 0.208000 - 9 1 0 -1.841792 -1.417476 0.517877 - 10 1 0 -2.145820 -0.845531 -1.133308 - 11 1 0 1.983686 -0.981778 0.767119 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.0215604 2.4960554 2.2983136 - Leave Link 202 at Thu May 23 11:21:36 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.8104702272 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:21:36 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.23D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:21:36 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:21:36 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999943 -0.010148 0.000472 0.003388 Ang= -1.23 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7627 S= 0.5063 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.601538969961 - Leave Link 401 at Thu May 23 11:21:37 2019, MaxMem= 671088640 cpu: 10.5 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.625483588742 - DIIS: error= 1.20D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.625483588742 IErMin= 1 ErrMin= 1.20D-02 - ErrMax= 1.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-02 BMatP= 6.55D-02 - IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.71D-03 MaxDP=6.03D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 1 IDiag 1: - E= -230.480413458401 Delta-E= 0.145070130340 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 2.81D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.625483588742 IErMin= 1 ErrMin= 1.20D-02 - ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.51D-01 BMatP= 6.55D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.912D+00 0.884D-01 - Coeff: 0.912D+00 0.884D-01 - Gap= 0.388 Goal= None Shift= 0.000 - Gap= 0.204 Goal= None Shift= 0.000 - RMSDP=6.43D-04 MaxDP=2.02D-02 DE= 1.45D-01 OVMax= 3.14D-01 - - Cycle 3 Pass 1 IDiag 1: - E= -230.650203727570 Delta-E= -0.169790269169 Rises=F Damp=F - DIIS: error= 2.81D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.650203727570 IErMin= 3 ErrMin= 2.81D-03 - ErrMax= 2.81D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.59D-03 BMatP= 6.55D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.116D+00 0.615D-01 0.105D+01 - Coeff: -0.116D+00 0.615D-01 0.105D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.31D-04 MaxDP=5.63D-03 DE=-1.70D-01 OVMax= 1.91D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -230.652712882946 Delta-E= -0.002509155375 Rises=F Damp=F - DIIS: error= 1.10D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.652712882946 IErMin= 4 ErrMin= 1.10D-03 - ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-03 BMatP= 6.59D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.553D-01 0.947D-02 0.308D+00 0.738D+00 - Coeff: -0.553D-01 0.947D-02 0.308D+00 0.738D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=8.21D-05 MaxDP=2.12D-03 DE=-2.51D-03 OVMax= 2.01D-02 - - Cycle 5 Pass 1 IDiag 1: - E= -230.653070760846 Delta-E= -0.000357877901 Rises=F Damp=F - DIIS: error= 8.38D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.653070760846 IErMin= 5 ErrMin= 8.38D-04 - ErrMax= 8.38D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.72D-04 BMatP= 1.05D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.904D-02-0.602D-02-0.286D-01 0.428D+00 0.616D+00 - Coeff: -0.904D-02-0.602D-02-0.286D-01 0.428D+00 0.616D+00 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.233 Goal= None Shift= 0.000 - RMSDP=5.36D-05 MaxDP=1.50D-03 DE=-3.58D-04 OVMax= 1.37D-02 - - Cycle 6 Pass 1 IDiag 1: - E= -230.653283262977 Delta-E= -0.000212502131 Rises=F Damp=F - DIIS: error= 3.55D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.653283262977 IErMin= 6 ErrMin= 3.55D-04 - ErrMax= 3.55D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.32D-05 BMatP= 5.72D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.107D-01-0.119D-02-0.835D-01-0.801D-01 0.712D-01 0.108D+01 - Coeff: 0.107D-01-0.119D-02-0.835D-01-0.801D-01 0.712D-01 0.108D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.234 Goal= None Shift= 0.000 - RMSDP=5.93D-05 MaxDP=1.45D-03 DE=-2.13D-04 OVMax= 1.72D-02 - - Cycle 7 Pass 1 IDiag 1: - E= -230.653411696702 Delta-E= -0.000128433725 Rises=F Damp=F - DIIS: error= 2.77D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.653411696702 IErMin= 7 ErrMin= 2.77D-04 - ErrMax= 2.77D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.55D-05 BMatP= 7.32D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.341D-02 0.175D-02 0.479D-02-0.102D+00-0.188D+00-0.203D-01 - Coeff-Com: 0.130D+01 - Coeff: 0.341D-02 0.175D-02 0.479D-02-0.102D+00-0.188D+00-0.203D-01 - Coeff: 0.130D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.235 Goal= None Shift= 0.000 - RMSDP=5.60D-05 MaxDP=1.56D-03 DE=-1.28D-04 OVMax= 1.74D-02 - - Cycle 8 Pass 1 IDiag 1: - E= -230.653489015194 Delta-E= -0.000077318492 Rises=F Damp=F - DIIS: error= 1.57D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.653489015194 IErMin= 8 ErrMin= 1.57D-04 - ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D-05 BMatP= 2.55D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.336D-02 0.123D-02 0.391D-01 0.472D-02-0.106D+00-0.527D+00 - Coeff-Com: 0.512D+00 0.108D+01 - Coeff: -0.336D-02 0.123D-02 0.391D-01 0.472D-02-0.106D+00-0.527D+00 - Coeff: 0.512D+00 0.108D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.235 Goal= None Shift= 0.000 - RMSDP=4.49D-05 MaxDP=1.39D-03 DE=-7.73D-05 OVMax= 1.34D-02 - - Cycle 9 Pass 1 IDiag 1: - E= -230.653524007018 Delta-E= -0.000034991824 Rises=F Damp=F - DIIS: error= 8.43D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.653524007018 IErMin= 9 ErrMin= 8.43D-05 - ErrMax= 8.43D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.94D-06 BMatP= 1.38D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.231D-02-0.424D-03 0.107D-01 0.512D-01 0.493D-01-0.161D+00 - Coeff-Com: -0.357D+00 0.434D+00 0.975D+00 - Coeff: -0.231D-02-0.424D-03 0.107D-01 0.512D-01 0.493D-01-0.161D+00 - Coeff: -0.357D+00 0.434D+00 0.975D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.236 Goal= None Shift= 0.000 - RMSDP=2.08D-05 MaxDP=7.36D-04 DE=-3.50D-05 OVMax= 6.41D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.653532399197 Delta-E= -0.000008392178 Rises=F Damp=F - DIIS: error= 3.63D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.653532399197 IErMin=10 ErrMin= 3.63D-05 - ErrMax= 3.63D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.47D-07 BMatP= 3.94D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.398D-03-0.248D-03-0.478D-02 0.148D-01 0.368D-01 0.683D-01 - Coeff-Com: -0.259D+00-0.963D-01 0.246D+00 0.994D+00 - Coeff: -0.398D-03-0.248D-03-0.478D-02 0.148D-01 0.368D-01 0.683D-01 - Coeff: -0.259D+00-0.963D-01 0.246D+00 0.994D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.236 Goal= None Shift= 0.000 - RMSDP=1.16D-05 MaxDP=4.28D-04 DE=-8.39D-06 OVMax= 3.35D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.653534534827 Delta-E= -0.000002135630 Rises=F Damp=F - DIIS: error= 1.54D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.653534534827 IErMin=11 ErrMin= 1.54D-05 - ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.39D-07 BMatP= 9.47D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.716D-03 0.112D-04-0.586D-02-0.117D-01-0.581D-02 0.848D-01 - Coeff-Com: 0.266D-01-0.158D+00-0.260D+00 0.292D+00 0.104D+01 - Coeff: 0.716D-03 0.112D-04-0.586D-02-0.117D-01-0.581D-02 0.848D-01 - Coeff: 0.266D-01-0.158D+00-0.260D+00 0.292D+00 0.104D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.236 Goal= None Shift= 0.000 - RMSDP=4.89D-06 MaxDP=1.85D-04 DE=-2.14D-06 OVMax= 1.28D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.653534903352 Delta-E= -0.000000368525 Rises=F Damp=F - DIIS: error= 5.76D-06 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.653534903352 IErMin=12 ErrMin= 5.76D-06 - ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.82D-08 BMatP= 2.39D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.366D-04 0.387D-04 0.130D-02-0.402D-03-0.504D-02-0.153D-01 - Coeff-Com: 0.236D-01 0.334D-01-0.247D-01-0.126D+00-0.525D-01 0.117D+01 - Coeff: -0.366D-04 0.387D-04 0.130D-02-0.402D-03-0.504D-02-0.153D-01 - Coeff: 0.236D-01 0.334D-01-0.247D-01-0.126D+00-0.525D-01 0.117D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.236 Goal= None Shift= 0.000 - RMSDP=1.27D-06 MaxDP=4.21D-05 DE=-3.69D-07 OVMax= 3.12D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.653534933059 Delta-E= -0.000000029707 Rises=F Damp=F - DIIS: error= 2.78D-06 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.653534933059 IErMin=13 ErrMin= 2.78D-06 - ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.96D-09 BMatP= 1.82D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.903D-04-0.728D-05 0.910D-03 0.122D-02-0.136D-03-0.109D-01 - Coeff-Com: -0.242D-02 0.289D-01 0.173D-01-0.213D-01-0.172D+00-0.272D-01 - Coeff-Com: 0.119D+01 - Coeff: -0.903D-04-0.728D-05 0.910D-03 0.122D-02-0.136D-03-0.109D-01 - Coeff: -0.242D-02 0.289D-01 0.173D-01-0.213D-01-0.172D+00-0.272D-01 - Coeff: 0.119D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.236 Goal= None Shift= 0.000 - RMSDP=4.34D-07 MaxDP=1.12D-05 DE=-2.97D-08 OVMax= 1.00D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.653534937167 Delta-E= -0.000000004108 Rises=F Damp=F - DIIS: error= 4.95D-07 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.653534937167 IErMin=14 ErrMin= 4.95D-07 - ErrMax= 4.95D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.71D-10 BMatP= 4.96D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.656D-05-0.465D-06-0.160D-03-0.163D-03 0.304D-03 0.245D-02 - Coeff-Com: -0.220D-02-0.400D-02-0.308D-02 0.187D-01 0.189D-01-0.115D+00 - Coeff-Com: -0.104D+00 0.119D+01 - Coeff: 0.656D-05-0.465D-06-0.160D-03-0.163D-03 0.304D-03 0.245D-02 - Coeff: -0.220D-02-0.400D-02-0.308D-02 0.187D-01 0.189D-01-0.115D+00 - Coeff: -0.104D+00 0.119D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.236 Goal= None Shift= 0.000 - RMSDP=1.10D-07 MaxDP=2.64D-06 DE=-4.11D-09 OVMax= 2.17D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.653534937414 Delta-E= -0.000000000247 Rises=F Damp=F - DIIS: error= 1.69D-07 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -230.653534937414 IErMin=15 ErrMin= 1.69D-07 - ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D-11 BMatP= 2.71D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.599D-05 0.526D-06-0.732D-04-0.664D-04 0.395D-04 0.103D-02 - Coeff-Com: -0.202D-03-0.248D-02-0.110D-02 0.277D-02 0.151D-01-0.115D-01 - Coeff-Com: -0.102D+00 0.148D+00 0.951D+00 - Coeff: 0.599D-05 0.526D-06-0.732D-04-0.664D-04 0.395D-04 0.103D-02 - Coeff: -0.202D-03-0.248D-02-0.110D-02 0.277D-02 0.151D-01-0.115D-01 - Coeff: -0.102D+00 0.148D+00 0.951D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.236 Goal= None Shift= 0.000 - RMSDP=1.96D-08 MaxDP=5.90D-07 DE=-2.47D-10 OVMax= 3.99D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.653534937430 Delta-E= -0.000000000016 Rises=F Damp=F - DIIS: error= 6.17D-08 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -230.653534937430 IErMin=16 ErrMin= 6.17D-08 - ErrMax= 6.17D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.74D-12 BMatP= 2.02D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.467D-07-0.137D-06 0.926D-05 0.153D-04-0.582D-04-0.148D-03 - Coeff-Com: 0.163D-03 0.270D-03 0.251D-03-0.150D-02-0.128D-02 0.999D-02 - Coeff-Com: 0.732D-02-0.112D+00 0.362D-02 0.109D+01 - Coeff: -0.467D-07-0.137D-06 0.926D-05 0.153D-04-0.582D-04-0.148D-03 - Coeff: 0.163D-03 0.270D-03 0.251D-03-0.150D-02-0.128D-02 0.999D-02 - Coeff: 0.732D-02-0.112D+00 0.362D-02 0.109D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.236 Goal= None Shift= 0.000 - RMSDP=7.18D-09 MaxDP=2.45D-07 DE=-1.65D-11 OVMax= 1.08D-06 - - SCF Done: E(UM062X) = -230.653534937 A.U. after 16 cycles - NFock= 16 Conv=0.72D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5058 - = 0.000000000000E+00 - KE= 2.294393407253D+02 PE=-7.867711641039D+02 EE= 2.038678182140D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7617, after 0.7501 - Leave Link 502 at Thu May 23 11:21:58 2019, MaxMem= 671088640 cpu: 141.0 elap: 20.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:21:58 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:21:58 2019, MaxMem= 671088640 cpu: 6.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:22:02 2019, MaxMem= 671088640 cpu: 65.6 elap: 3.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-8.47774441D-01-5.14837438D-01 5.79985845D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001235715 0.033343720 0.016109498 - 2 8 0.006213516 -0.035605595 -0.018535155 - 3 6 -0.021001531 0.003832316 0.000802902 - 4 6 0.008005197 0.000215110 0.002153963 - 5 1 -0.011195984 0.005319840 -0.003765451 - 6 1 0.007347033 0.001408326 0.005063821 - 7 1 0.008448690 0.003306486 0.002543619 - 8 1 0.002085936 0.000935372 0.000941880 - 9 1 -0.002340164 -0.002943411 0.001006975 - 10 1 -0.001359498 0.000602912 -0.003606970 - 11 1 0.002561091 -0.010415076 -0.002715083 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.035605595 RMS 0.011071449 - Leave Link 716 at Thu May 23 11:22:02 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.039697375 RMS 0.008918305 - Search for a local minimum. - Step number 2 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .84417D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 2 - DE= -2.36D-02 DEPred=-2.04D-02 R= 1.16D+00 - TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 5.0454D-01 1.1849D+00 - Trust test= 1.16D+00 RLast= 3.95D-01 DXMaxT set to 5.05D-01 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00230 0.00230 0.00526 0.02307 0.04852 - Eigenvalues --- 0.05010 0.05623 0.05740 0.09192 0.11974 - Eigenvalues --- 0.13679 0.16000 0.16000 0.16000 0.16000 - Eigenvalues --- 0.18691 0.30568 0.32551 0.32561 0.32579 - Eigenvalues --- 0.32598 0.33815 0.49535 0.639671000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-1.11519195D-02 EMin= 2.29845165D-03 - Quartic linear search produced a step of 1.17611. - Iteration 1 RMS(Cart)= 0.10154054 RMS(Int)= 0.06824321 - Iteration 2 RMS(Cart)= 0.08534379 RMS(Int)= 0.02687141 - Iteration 3 RMS(Cart)= 0.02942765 RMS(Int)= 0.00432596 - Iteration 4 RMS(Cart)= 0.00298144 RMS(Int)= 0.00293098 - Iteration 5 RMS(Cart)= 0.00002185 RMS(Int)= 0.00293093 - Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00293093 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 7.54D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.56275 0.02088 0.08914 -0.01810 0.07104 2.63379 - R2 1.84073 -0.00712 -0.03593 0.00588 -0.03005 1.81068 - R3 2.19858 0.01200 0.00000 0.00000 0.00000 2.19858 - R4 2.86992 -0.00481 0.00118 -0.03317 -0.03199 2.83793 - R5 2.58636 -0.00572 0.00000 0.00000 0.00000 2.58636 - R6 2.06724 -0.00451 -0.03663 0.00945 -0.02719 2.04005 - R7 2.06844 -0.00405 -0.03508 0.01072 -0.02436 2.04407 - R8 2.07364 -0.00244 -0.02886 0.01441 -0.01445 2.05919 - R9 2.06843 -0.00355 -0.03425 0.01303 -0.02122 2.04721 - R10 2.06790 -0.00359 -0.03516 0.01370 -0.02146 2.04644 - A1 1.87849 -0.00766 0.06410 -0.16702 -0.10293 1.77557 - A2 2.17601 -0.03970 -0.29417 -0.15346 -0.44763 1.72838 - A3 1.92566 0.00128 0.01637 -0.02519 -0.00654 1.91912 - A4 1.96431 0.00399 0.05529 0.01442 0.06420 2.02851 - A5 1.95981 0.00419 0.04987 0.01787 0.06192 2.02173 - A6 1.84549 -0.00508 -0.07102 -0.01242 -0.08256 1.76292 - A7 1.85213 -0.00575 -0.06315 -0.03937 -0.10163 1.75050 - A8 1.90969 0.00025 0.00484 0.03967 0.03074 1.94044 - A9 1.92068 -0.00025 0.00332 -0.01035 -0.00698 1.91370 - A10 1.93832 0.00172 0.02844 -0.00935 0.01864 1.95695 - A11 1.93755 0.00165 0.02759 -0.00874 0.01838 1.95593 - A12 1.88736 -0.00117 -0.02282 0.00756 -0.01520 1.87216 - A13 1.88897 -0.00104 -0.02077 0.00780 -0.01293 1.87604 - A14 1.88942 -0.00107 -0.01743 0.01428 -0.00402 1.88540 - A15 2.57727 0.01896 0.00000 0.00000 0.00000 2.57727 - D1 -0.92936 -0.01301 -0.28227 -0.21162 -0.49389 -1.42325 - D2 2.45114 0.00115 0.02677 0.07832 0.10509 2.55623 - D3 3.13848 0.00018 -0.00373 0.01103 0.00736 -3.13734 - D4 1.04918 0.00070 0.00446 0.01432 0.01908 1.06826 - D5 -1.05389 -0.00022 -0.00992 0.00843 -0.00166 -1.05555 - D6 1.08173 0.00316 0.03930 0.03419 0.07597 1.15770 - D7 -1.00757 0.00368 0.04750 0.03748 0.08769 -0.91988 - D8 -3.11064 0.00276 0.03311 0.03158 0.06695 -3.04369 - D9 -1.08249 -0.00351 -0.04033 -0.04368 -0.08656 -1.16905 - D10 3.11139 -0.00299 -0.03214 -0.04039 -0.07484 3.03655 - D11 1.00833 -0.00391 -0.04652 -0.04629 -0.09559 0.91274 - D12 -2.86148 -0.00006 -0.00421 0.00895 0.00506 -2.85643 - D13 -0.73295 0.00236 0.02897 0.00455 0.02918 -0.70377 - D14 1.29453 -0.00232 -0.03568 0.02597 -0.00569 1.28884 - Item Value Threshold Converged? - Maximum Force 0.039697 0.002500 NO - RMS Force 0.008442 0.001667 NO - Maximum Displacement 0.754282 0.010000 NO - RMS Displacement 0.187417 0.006667 NO - Predicted change in Energy=-1.794115D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:22:02 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.465452 0.586428 0.415055 - 2 8 0 1.966273 -0.637451 -0.027045 - 3 6 0 -0.448171 -0.646293 -0.323754 - 4 6 0 -1.374682 0.368650 0.281863 - 5 1 0 0.829900 -0.434084 0.117477 - 6 1 0 -0.309576 -0.587763 -1.392770 - 7 1 0 -0.595686 -1.669121 -0.004241 - 8 1 0 -2.391070 0.192451 -0.069277 - 9 1 0 -1.109121 1.381224 0.002952 - 10 1 0 -1.389506 0.311869 1.363198 - 11 1 0 2.356286 1.134090 -0.363558 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.393740 0.000000 - 3 C 3.248790 2.432623 0.000000 - 4 C 3.848610 3.502806 1.501767 0.000000 - 5 H 1.950648 1.163438 1.368643 2.351933 0.000000 - 6 H 3.513935 2.654649 1.079550 2.203082 1.898123 - 7 H 3.825425 2.761973 1.081678 2.200273 1.890086 - 8 H 4.896489 4.435872 2.131457 1.089674 3.286651 - 9 H 3.684983 3.678858 2.157410 1.083338 2.658621 - 10 H 3.979329 3.754362 2.156385 1.082927 2.652175 - 11 H 0.958170 1.844914 3.322096 3.862977 2.240629 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.783033 0.000000 - 8 H 2.587081 2.587100 0.000000 - 9 H 2.542484 3.093263 1.749798 0.000000 - 10 H 3.093695 2.534632 1.751964 1.752828 0.000000 - 11 H 3.336296 4.086715 4.848781 3.493487 4.205792 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 8.87D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.869373 -0.640509 -0.042647 - 2 8 0 1.316616 0.637182 -0.109559 - 3 6 0 -1.105156 0.655879 0.119196 - 4 6 0 -1.978112 -0.551440 -0.069574 - 5 1 0 0.192721 0.346148 -0.185379 - 6 1 0 -0.999308 1.014392 1.131961 - 7 1 0 -1.275491 1.472984 -0.568810 - 8 1 0 -3.010500 -0.298157 0.170032 - 9 1 0 -1.688877 -1.369515 0.579053 - 10 1 0 -1.959863 -0.911008 -1.090901 - 11 1 0 1.753014 -0.854858 0.883962 - --------------------------------------------------------------------- - Rotational constants (GHZ): 15.2311773 2.9627797 2.5928120 - Leave Link 202 at Thu May 23 11:22:02 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 125.1857641763 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:22:02 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.13D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:22:02 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:22:02 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999813 0.011706 0.002506 0.015194 Ang= 2.22 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7613 S= 0.5056 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.611931176655 - Leave Link 401 at Thu May 23 11:22:03 2019, MaxMem= 671088640 cpu: 10.1 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.571184113280 - DIIS: error= 2.04D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.571184113280 IErMin= 1 ErrMin= 2.04D-02 - ErrMax= 2.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-01 BMatP= 2.20D-01 - IDIUse=3 WtCom= 7.96D-01 WtEn= 2.04D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.99D-03 MaxDP=6.20D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 1 IDiag 1: - E= -230.512155524885 Delta-E= 0.059028588396 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 3.10D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.571184113280 IErMin= 1 ErrMin= 2.04D-02 - ErrMax= 3.10D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.17D-01 BMatP= 2.20D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.773D+00 0.227D+00 - Coeff: 0.773D+00 0.227D+00 - Gap= 0.385 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.27D-03 MaxDP=3.48D-02 DE= 5.90D-02 OVMax= 1.96D-01 - - Cycle 3 Pass 1 IDiag 1: - E= -230.657378482433 Delta-E= -0.145222957548 Rises=F Damp=F - DIIS: error= 7.84D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.657378482433 IErMin= 3 ErrMin= 7.84D-03 - ErrMax= 7.84D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.09D-02 BMatP= 2.20D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.699D-01 0.153D+00 0.917D+00 - Coeff: -0.699D-01 0.153D+00 0.917D+00 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=3.87D-04 MaxDP=8.93D-03 DE=-1.45D-01 OVMax= 3.18D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -230.666795207830 Delta-E= -0.009416725397 Rises=F Damp=F - DIIS: error= 1.60D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.666795207830 IErMin= 4 ErrMin= 1.60D-03 - ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.20D-03 BMatP= 3.09D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.421D-01 0.160D-01 0.207D+00 0.819D+00 - Coeff: -0.421D-01 0.160D-01 0.207D+00 0.819D+00 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.273 Goal= None Shift= 0.000 - RMSDP=1.16D-04 MaxDP=4.18D-03 DE=-9.42D-03 OVMax= 1.19D-02 - - Cycle 5 Pass 1 IDiag 1: - E= -230.667329134017 Delta-E= -0.000533926187 Rises=F Damp=F - DIIS: error= 9.78D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.667329134017 IErMin= 5 ErrMin= 9.78D-04 - ErrMax= 9.78D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.75D-04 BMatP= 2.20D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.975D-02-0.824D-02 0.322D-02 0.403D+00 0.612D+00 - Coeff: -0.975D-02-0.824D-02 0.322D-02 0.403D+00 0.612D+00 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=4.90D-05 MaxDP=2.43D-03 DE=-5.34D-04 OVMax= 1.01D-02 - - Cycle 6 Pass 1 IDiag 1: - E= -230.667538260581 Delta-E= -0.000209126564 Rises=F Damp=F - DIIS: error= 3.91D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.667538260581 IErMin= 6 ErrMin= 3.91D-04 - ErrMax= 3.91D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-04 BMatP= 8.75D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.277D-02-0.432D-02-0.415D-01-0.384D-01 0.227D+00 0.855D+00 - Coeff: 0.277D-02-0.432D-02-0.415D-01-0.384D-01 0.227D+00 0.855D+00 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=3.42D-05 MaxDP=9.35D-04 DE=-2.09D-04 OVMax= 7.26D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.667590356586 Delta-E= -0.000052096006 Rises=F Damp=F - DIIS: error= 1.65D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.667590356586 IErMin= 7 ErrMin= 1.65D-04 - ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.74D-05 BMatP= 1.16D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.288D-02 0.639D-04-0.199D-01-0.983D-01 0.108D-01 0.391D+00 - Coeff-Com: 0.713D+00 - Coeff: 0.288D-02 0.639D-04-0.199D-01-0.983D-01 0.108D-01 0.391D+00 - Coeff: 0.713D+00 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.64D-05 MaxDP=4.29D-04 DE=-5.21D-05 OVMax= 3.28D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.667602857781 Delta-E= -0.000012501195 Rises=F Damp=F - DIIS: error= 6.07D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.667602857781 IErMin= 8 ErrMin= 6.07D-05 - ErrMax= 6.07D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.15D-06 BMatP= 2.74D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.828D-03 0.568D-03 0.195D-02-0.260D-01-0.329D-01-0.605D-01 - Coeff-Com: 0.220D+00 0.896D+00 - Coeff: 0.828D-03 0.568D-03 0.195D-02-0.260D-01-0.329D-01-0.605D-01 - Coeff: 0.220D+00 0.896D+00 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=9.81D-06 MaxDP=2.47D-04 DE=-1.25D-05 OVMax= 2.81D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.667606764176 Delta-E= -0.000003906395 Rises=F Damp=F - DIIS: error= 3.04D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.667606764176 IErMin= 9 ErrMin= 3.04D-05 - ErrMax= 3.04D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.55D-07 BMatP= 4.15D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.578D-03-0.149D-04 0.448D-02 0.217D-01 0.474D-03-0.903D-01 - Coeff-Com: -0.197D+00 0.779D-01 0.118D+01 - Coeff: -0.578D-03-0.149D-04 0.448D-02 0.217D-01 0.474D-03-0.903D-01 - Coeff: -0.197D+00 0.779D-01 0.118D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=6.90D-06 MaxDP=2.29D-04 DE=-3.91D-06 OVMax= 1.88D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.667608026467 Delta-E= -0.000001262291 Rises=F Damp=F - DIIS: error= 1.22D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.667608026467 IErMin=10 ErrMin= 1.22D-05 - ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-07 BMatP= 9.55D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.300D-03-0.643D-04 0.877D-03 0.963D-02 0.561D-02-0.108D-01 - Coeff-Com: -0.877D-01-0.111D+00 0.314D+00 0.880D+00 - Coeff: -0.300D-03-0.643D-04 0.877D-03 0.963D-02 0.561D-02-0.108D-01 - Coeff: -0.877D-01-0.111D+00 0.314D+00 0.880D+00 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.24D-06 MaxDP=9.68D-05 DE=-1.26D-06 OVMax= 6.53D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.667608239492 Delta-E= -0.000000213025 Rises=F Damp=F - DIIS: error= 8.14D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.667608239492 IErMin=11 ErrMin= 8.14D-06 - ErrMax= 8.14D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.51D-08 BMatP= 1.72D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.130D-03-0.105D-04-0.134D-02-0.559D-02 0.972D-03 0.270D-01 - Coeff-Com: 0.447D-01-0.386D-01-0.317D+00 0.937D-01 0.120D+01 - Coeff: 0.130D-03-0.105D-04-0.134D-02-0.559D-02 0.972D-03 0.270D-01 - Coeff: 0.447D-01-0.386D-01-0.317D+00 0.937D-01 0.120D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.77D-06 MaxDP=8.60D-05 DE=-2.13D-07 OVMax= 4.83D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.667608326799 Delta-E= -0.000000087307 Rises=F Damp=F - DIIS: error= 3.34D-06 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.667608326799 IErMin=12 ErrMin= 3.34D-06 - ErrMax= 3.34D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.23D-09 BMatP= 4.51D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.219D-04 0.185D-04 0.102D-04-0.825D-03-0.714D-03-0.162D-02 - Coeff-Com: 0.971D-02 0.188D-01-0.122D-01-0.193D+00-0.118D+00 0.130D+01 - Coeff: 0.219D-04 0.185D-04 0.102D-04-0.825D-03-0.714D-03-0.162D-02 - Coeff: 0.971D-02 0.188D-01-0.122D-01-0.193D+00-0.118D+00 0.130D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=8.40D-07 MaxDP=4.30D-05 DE=-8.73D-08 OVMax= 2.06D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.667608343502 Delta-E= -0.000000016702 Rises=F Damp=F - DIIS: error= 1.20D-06 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.667608343502 IErMin=13 ErrMin= 1.20D-06 - ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-09 BMatP= 7.23D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.202D-04-0.128D-05 0.259D-03 0.104D-02-0.470D-03-0.533D-02 - Coeff-Com: -0.614D-02 0.364D-02 0.653D-01-0.106D-01-0.211D+00-0.984D-01 - Coeff-Com: 0.126D+01 - Coeff: -0.202D-04-0.128D-05 0.259D-03 0.104D-02-0.470D-03-0.533D-02 - Coeff: -0.614D-02 0.364D-02 0.653D-01-0.106D-01-0.211D+00-0.984D-01 - Coeff: 0.126D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.13D-07 MaxDP=1.50D-05 DE=-1.67D-08 OVMax= 8.04D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.667608345728 Delta-E= -0.000000002227 Rises=F Damp=F - DIIS: error= 3.16D-07 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.667608345728 IErMin=14 ErrMin= 3.16D-07 - ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-10 BMatP= 1.34D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.129D-05-0.788D-06-0.140D-04 0.794D-05-0.404D-04 0.537D-03 - Coeff-Com: 0.355D-03-0.376D-02-0.303D-02 0.218D-01 0.339D-01-0.161D+00 - Coeff-Com: -0.954D-01 0.121D+01 - Coeff: -0.129D-05-0.788D-06-0.140D-04 0.794D-05-0.404D-04 0.537D-03 - Coeff: 0.355D-03-0.376D-02-0.303D-02 0.218D-01 0.339D-01-0.161D+00 - Coeff: -0.954D-01 0.121D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=9.48D-08 MaxDP=4.04D-06 DE=-2.23D-09 OVMax= 2.36D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.667608345923 Delta-E= -0.000000000195 Rises=F Damp=F - DIIS: error= 1.15D-07 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -230.667608345923 IErMin=15 ErrMin= 1.15D-07 - ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-11 BMatP= 1.49D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.169D-05 0.205D-06-0.235D-04-0.944D-04 0.525D-04 0.566D-03 - Coeff-Com: 0.642D-03-0.906D-03-0.674D-02 0.314D-02 0.271D-01-0.684D-02 - Coeff-Com: -0.155D+00 0.125D+00 0.101D+01 - Coeff: 0.169D-05 0.205D-06-0.235D-04-0.944D-04 0.525D-04 0.566D-03 - Coeff: 0.642D-03-0.906D-03-0.674D-02 0.314D-02 0.271D-01-0.684D-02 - Coeff: -0.155D+00 0.125D+00 0.101D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.12D-08 MaxDP=7.07D-07 DE=-1.95D-10 OVMax= 5.20D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.667608345935 Delta-E= -0.000000000012 Rises=F Damp=F - DIIS: error= 2.30D-08 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -230.667608345935 IErMin=16 ErrMin= 2.30D-08 - ErrMax= 2.30D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.41D-13 BMatP= 1.22D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.170D-06 0.284D-07 0.996D-06-0.556D-05 0.996D-05-0.537D-04 - Coeff-Com: 0.118D-04 0.279D-03 0.149D-03-0.221D-02-0.251D-02 0.158D-01 - Coeff-Com: 0.507D-02-0.111D+00 0.584D-01 0.104D+01 - Coeff: 0.170D-06 0.284D-07 0.996D-06-0.556D-05 0.996D-05-0.537D-04 - Coeff: 0.118D-04 0.279D-03 0.149D-03-0.221D-02-0.251D-02 0.158D-01 - Coeff: 0.507D-02-0.111D+00 0.584D-01 0.104D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=4.36D-09 MaxDP=1.17D-07 DE=-1.21D-11 OVMax= 8.38D-07 - - SCF Done: E(UM062X) = -230.667608346 A.U. after 16 cycles - NFock= 16 Conv=0.44D-08 -V/T= 2.0049 - = 0.0000 = 0.0000 = 0.5000 = 0.7601 S= 0.5051 - = 0.000000000000E+00 - KE= 2.295325646095D+02 PE=-7.915965662979D+02 EE= 2.062106291661D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7601, after 0.7500 - Leave Link 502 at Thu May 23 11:22:24 2019, MaxMem= 671088640 cpu: 161.9 elap: 21.1 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:22:24 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:22:24 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:22:27 2019, MaxMem= 671088640 cpu: 59.9 elap: 3.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-8.92683217D-01-2.89091776D-01 6.24412537D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.003586121 0.000217506 0.004641981 - 2 8 -0.004666793 0.006950597 0.006903632 - 3 6 -0.006626002 0.004369204 0.004685883 - 4 6 0.002594171 -0.002102936 -0.001498534 - 5 1 0.001608300 -0.017299528 -0.010297772 - 6 1 0.000892101 0.001731230 -0.003610769 - 7 1 0.000658119 -0.002457719 0.002851074 - 8 1 -0.003610719 -0.000085638 -0.000791125 - 9 1 0.001193221 0.003429226 -0.001454156 - 10 1 0.000157484 -0.000893086 0.003573839 - 11 1 0.004213997 0.006141144 -0.005004054 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.017299528 RMS 0.004963402 - Leave Link 716 at Thu May 23 11:22:27 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.019425142 RMS 0.004929780 - Search for a local minimum. - Step number 3 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .39574D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 2 3 - DE= -1.41D-02 DEPred=-1.79D-02 R= 7.84D-01 - TightC=F SS= 1.41D+00 RLast= 7.38D-01 DXNew= 8.4853D-01 2.2129D+00 - Trust test= 7.84D-01 RLast= 7.38D-01 DXMaxT set to 8.49D-01 - ITU= 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00230 0.00231 0.00526 0.02118 0.04162 - Eigenvalues --- 0.05121 0.05422 0.05732 0.11731 0.13528 - Eigenvalues --- 0.14083 0.15998 0.16000 0.16000 0.16072 - Eigenvalues --- 0.18911 0.30575 0.32550 0.32562 0.32580 - Eigenvalues --- 0.32598 0.34102 0.49882 0.630031000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-3.59218676D-03 EMin= 2.30033311D-03 - Quartic linear search produced a step of -0.11040. - Iteration 1 RMS(Cart)= 0.08492028 RMS(Int)= 0.01075957 - Iteration 2 RMS(Cart)= 0.01558665 RMS(Int)= 0.00049799 - Iteration 3 RMS(Cart)= 0.00043560 RMS(Int)= 0.00020018 - Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00020017 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 5.25D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63379 0.00825 -0.00784 0.01509 0.00725 2.64103 - R2 1.81068 0.00710 0.00332 0.01076 0.01408 1.82476 - R3 2.19858 -0.00007 -0.00000 0.00000 0.00000 2.19858 - R4 2.83793 -0.00003 0.00353 -0.00435 -0.00082 2.83711 - R5 2.58636 0.00258 -0.00000 0.00000 -0.00000 2.58636 - R6 2.04005 0.00379 0.00300 0.00867 0.01167 2.05172 - R7 2.04407 0.00307 0.00269 0.00703 0.00972 2.05379 - R8 2.05919 0.00363 0.00160 0.00945 0.01105 2.07023 - R9 2.04721 0.00387 0.00234 0.00950 0.01184 2.05906 - R10 2.04644 0.00363 0.00237 0.00890 0.01127 2.05770 - A1 1.77557 0.00716 0.01136 0.02101 0.03238 1.80794 - A2 1.72838 0.01647 0.04942 0.04304 0.09246 1.82083 - A3 1.91912 -0.00124 0.00072 -0.01860 -0.01814 1.90098 - A4 2.02851 -0.00044 -0.00709 0.00771 0.00095 2.02946 - A5 2.02173 0.00028 -0.00684 0.01013 0.00359 2.02532 - A6 1.76292 0.00058 0.00911 -0.01039 -0.00141 1.76151 - A7 1.75050 -0.00039 0.01122 -0.02284 -0.01178 1.73871 - A8 1.94044 0.00109 -0.00339 0.02311 0.02064 1.96107 - A9 1.91370 0.00123 0.00077 0.00576 0.00653 1.92023 - A10 1.95695 -0.00064 -0.00206 -0.00232 -0.00436 1.95259 - A11 1.95593 -0.00102 -0.00203 -0.00478 -0.00680 1.94913 - A12 1.87216 -0.00019 0.00168 -0.00117 0.00051 1.87267 - A13 1.87604 -0.00013 0.00143 -0.00153 -0.00009 1.87595 - A14 1.88540 0.00080 0.00044 0.00415 0.00462 1.89002 - A15 2.57727 0.01943 -0.00000 0.00000 0.00000 2.57727 - D1 -1.42325 -0.00675 0.05452 -0.30306 -0.24854 -1.67179 - D2 2.55623 0.00000 -0.01160 0.04561 0.03401 2.59024 - D3 -3.13734 0.00030 -0.00081 0.00372 0.00290 -3.13444 - D4 1.06826 0.00013 -0.00211 0.00283 0.00071 1.06898 - D5 -1.05555 0.00030 0.00018 0.00259 0.00277 -1.05278 - D6 1.15770 0.00069 -0.00839 0.02522 0.01666 1.17436 - D7 -0.91988 0.00052 -0.00968 0.02434 0.01447 -0.90541 - D8 -3.04369 0.00069 -0.00739 0.02410 0.01653 -3.02716 - D9 -1.16905 -0.00086 0.00956 -0.03165 -0.02191 -1.19096 - D10 3.03655 -0.00103 0.00826 -0.03254 -0.02409 3.01246 - D11 0.91274 -0.00086 0.01055 -0.03278 -0.02204 0.89070 - D12 -2.85643 0.00025 -0.00056 0.02303 0.02251 -2.83392 - D13 -0.70377 -0.00051 -0.00322 0.01738 0.01446 -0.68930 - D14 1.28884 0.00070 0.00063 0.03213 0.03241 1.32126 - Item Value Threshold Converged? - Maximum Force 0.016474 0.002500 NO - RMS Force 0.003957 0.001667 NO - Maximum Displacement 0.525012 0.010000 NO - RMS Displacement 0.096596 0.006667 NO - Predicted change in Energy=-2.099679D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:22:27 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.513686 0.604155 0.430706 - 2 8 0 1.928723 -0.573061 -0.043843 - 3 6 0 -0.485595 -0.656875 -0.329672 - 4 6 0 -1.416018 0.349848 0.282558 - 5 1 0 0.787049 -0.408995 0.108639 - 6 1 0 -0.348943 -0.593570 -1.404901 - 7 1 0 -0.599306 -1.681962 0.013035 - 8 1 0 -2.442678 0.163242 -0.051077 - 9 1 0 -1.160797 1.368302 -0.008738 - 10 1 0 -1.410131 0.293799 1.369987 - 11 1 0 2.634110 1.135115 -0.366793 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.397575 0.000000 - 3 C 3.341266 2.432623 0.000000 - 4 C 3.940710 3.485053 1.501334 0.000000 - 5 H 2.027678 1.163438 1.368643 2.336578 0.000000 - 6 H 3.605364 2.653425 1.085726 2.208213 1.901408 - 7 H 3.884778 2.761128 1.086821 2.206335 1.884560 - 8 H 4.999206 4.432983 2.140182 1.095520 3.283915 - 9 H 3.778738 3.649008 2.158759 1.089605 2.639445 - 10 H 4.046593 3.728043 2.155780 1.088888 2.629166 - 11 H 0.965622 1.876095 3.597939 4.176343 2.453966 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.804943 0.000000 - 8 H 2.605634 2.609005 0.000000 - 9 H 2.541126 3.101590 1.759881 0.000000 - 10 H 3.100572 2.530294 1.761426 1.765675 0.000000 - 11 H 3.600643 4.305250 5.178609 3.818888 4.481083 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.98D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.941386 -0.606353 -0.054672 - 2 8 0 1.274699 0.621070 -0.101328 - 3 6 0 -1.148766 0.654164 0.106938 - 4 6 0 -1.999180 -0.572665 -0.053349 - 5 1 0 0.150018 0.334853 -0.183550 - 6 1 0 -1.045203 1.038675 1.117000 - 7 1 0 -1.308924 1.444320 -0.621886 - 8 1 0 -3.045492 -0.335312 0.168143 - 9 1 0 -1.696460 -1.368188 0.626903 - 10 1 0 -1.959691 -0.959352 -1.070498 - 11 1 0 2.064750 -0.761727 0.890349 - --------------------------------------------------------------------- - Rotational constants (GHZ): 15.6295509 2.8546495 2.5197745 - Leave Link 202 at Thu May 23 11:22:27 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 124.2477397436 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:22:27 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.13D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:22:28 2019, MaxMem= 671088640 cpu: 3.8 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:22:28 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999922 0.008405 -0.002272 -0.008905 Ang= 1.43 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7602 S= 0.5051 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.613263411706 - Leave Link 401 at Thu May 23 11:22:28 2019, MaxMem= 671088640 cpu: 12.5 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.658544141280 - DIIS: error= 4.50D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.658544141280 IErMin= 1 ErrMin= 4.50D-03 - ErrMax= 4.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-02 BMatP= 3.47D-02 - IDIUse=3 WtCom= 9.55D-01 WtEn= 4.50D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.814 Goal= None Shift= 0.000 - Gap= 0.843 Goal= None Shift= 0.000 - GapD= 0.814 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.35D-04 MaxDP=2.11D-02 OVMax= 3.61D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.668899488030 Delta-E= -0.010355346750 Rises=F Damp=F - DIIS: error= 1.22D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.668899488030 IErMin= 2 ErrMin= 1.22D-03 - ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-03 BMatP= 3.47D-02 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 - Coeff-Com: -0.101D+00 0.110D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.999D-01 0.110D+01 - Gap= 0.346 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=1.34D-04 MaxDP=6.55D-03 DE=-1.04D-02 OVMax= 1.27D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.669468270188 Delta-E= -0.000568782157 Rises=F Damp=F - DIIS: error= 9.60D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.669468270188 IErMin= 3 ErrMin= 9.60D-04 - ErrMax= 9.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-04 BMatP= 1.34D-03 - IDIUse=3 WtCom= 9.90D-01 WtEn= 9.60D-03 - Coeff-Com: -0.750D-01 0.545D+00 0.530D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.743D-01 0.539D+00 0.535D+00 - Gap= 0.346 Goal= None Shift= 0.000 - Gap= 0.281 Goal= None Shift= 0.000 - RMSDP=4.16D-05 MaxDP=1.65D-03 DE=-5.69D-04 OVMax= 4.51D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.669632149765 Delta-E= -0.000163879578 Rises=F Damp=F - DIIS: error= 3.73D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.669632149765 IErMin= 4 ErrMin= 3.73D-04 - ErrMax= 3.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 9.49D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.73D-03 - Coeff-Com: -0.774D-03-0.878D-01 0.202D+00 0.887D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.771D-03-0.875D-01 0.201D+00 0.887D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=2.73D-05 MaxDP=9.56D-04 DE=-1.64D-04 OVMax= 3.21D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.669665147483 Delta-E= -0.000032997718 Rises=F Damp=F - DIIS: error= 9.91D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.669665147483 IErMin= 5 ErrMin= 9.91D-05 - ErrMax= 9.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 1.06D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.824D-02-0.101D+00 0.224D-01 0.385D+00 0.685D+00 - Coeff: 0.824D-02-0.101D+00 0.224D-01 0.385D+00 0.685D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=9.42D-06 MaxDP=2.93D-04 DE=-3.30D-05 OVMax= 1.13D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.669670164710 Delta-E= -0.000005017226 Rises=F Damp=F - DIIS: error= 3.76D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.669670164710 IErMin= 6 ErrMin= 3.76D-05 - ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 1.54D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.185D-02-0.107D-01-0.238D-01-0.297D-01 0.174D+00 0.888D+00 - Coeff: 0.185D-02-0.107D-01-0.238D-01-0.297D-01 0.174D+00 0.888D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=4.98D-06 MaxDP=1.78D-04 DE=-5.02D-06 OVMax= 1.23D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.669671354332 Delta-E= -0.000001189622 Rises=F Damp=F - DIIS: error= 2.59D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.669671354332 IErMin= 7 ErrMin= 2.59D-05 - ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-07 BMatP= 1.51D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.761D-03 0.136D-01-0.108D-01-0.754D-01-0.780D-01 0.290D+00 - Coeff-Com: 0.861D+00 - Coeff: -0.761D-03 0.136D-01-0.108D-01-0.754D-01-0.780D-01 0.290D+00 - Coeff: 0.861D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=3.05D-06 MaxDP=1.25D-04 DE=-1.19D-06 OVMax= 6.39D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.669671816366 Delta-E= -0.000000462034 Rises=F Damp=F - DIIS: error= 1.54D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.669671816366 IErMin= 8 ErrMin= 1.54D-05 - ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 4.64D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.914D-03 0.839D-02 0.516D-02-0.135D-01-0.880D-01-0.200D+00 - Coeff-Com: 0.221D+00 0.107D+01 - Coeff: -0.914D-03 0.839D-02 0.516D-02-0.135D-01-0.880D-01-0.200D+00 - Coeff: 0.221D+00 0.107D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=2.57D-06 MaxDP=1.17D-04 DE=-4.62D-07 OVMax= 6.51D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.669672039972 Delta-E= -0.000000223606 Rises=F Damp=F - DIIS: error= 7.21D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.669672039972 IErMin= 9 ErrMin= 7.21D-06 - ErrMax= 7.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-08 BMatP= 1.25D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.293D-03-0.508D-02 0.345D-02 0.272D-01 0.294D-01-0.655D-01 - Coeff-Com: -0.334D+00-0.656D-01 0.141D+01 - Coeff: 0.293D-03-0.508D-02 0.345D-02 0.272D-01 0.294D-01-0.655D-01 - Coeff: -0.334D+00-0.656D-01 0.141D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=1.83D-06 MaxDP=8.39D-05 DE=-2.24D-07 OVMax= 4.37D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.669672100964 Delta-E= -0.000000060992 Rises=F Damp=F - DIIS: error= 1.56D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.669672100964 IErMin=10 ErrMin= 1.56D-06 - ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 2.60D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.762D-04-0.704D-03-0.578D-03 0.547D-03 0.931D-02 0.174D-01 - Coeff-Com: -0.138D-01-0.105D+00-0.117D-01 0.110D+01 - Coeff: 0.762D-04-0.704D-03-0.578D-03 0.547D-03 0.931D-02 0.174D-01 - Coeff: -0.138D-01-0.105D+00-0.117D-01 0.110D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=3.48D-07 MaxDP=1.53D-05 DE=-6.10D-08 OVMax= 8.96D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.669672103886 Delta-E= -0.000000002922 Rises=F Damp=F - DIIS: error= 5.90D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.669672103886 IErMin=11 ErrMin= 5.90D-07 - ErrMax= 5.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-10 BMatP= 1.81D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.184D-04 0.507D-03-0.642D-03-0.351D-02-0.146D-02 0.127D-01 - Coeff-Com: 0.419D-01-0.190D-01-0.182D+00 0.226D+00 0.925D+00 - Coeff: -0.184D-04 0.507D-03-0.642D-03-0.351D-02-0.146D-02 0.127D-01 - Coeff: 0.419D-01-0.190D-01-0.182D+00 0.226D+00 0.925D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=1.07D-07 MaxDP=3.79D-06 DE=-2.92D-09 OVMax= 2.60D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.669672104276 Delta-E= -0.000000000390 Rises=F Damp=F - DIIS: error= 2.78D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.669672104276 IErMin=12 ErrMin= 2.78D-07 - ErrMax= 2.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-11 BMatP= 3.95D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.190D-04 0.249D-03-0.186D-04-0.813D-03-0.221D-02-0.972D-03 - Coeff-Com: 0.107D-01 0.162D-01-0.283D-01-0.201D+00 0.211D+00 0.996D+00 - Coeff: -0.190D-04 0.249D-03-0.186D-04-0.813D-03-0.221D-02-0.972D-03 - Coeff: 0.107D-01 0.162D-01-0.283D-01-0.201D+00 0.211D+00 0.996D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=5.54D-08 MaxDP=1.68D-06 DE=-3.90D-10 OVMax= 1.23D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.669672104366 Delta-E= -0.000000000090 Rises=F Damp=F - DIIS: error= 1.14D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.669672104366 IErMin=13 ErrMin= 1.14D-07 - ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-12 BMatP= 8.81D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.348D-05-0.868D-04 0.105D-03 0.594D-03 0.303D-03-0.215D-02 - Coeff-Com: -0.666D-02 0.220D-02 0.305D-01-0.462D-01-0.150D+00 0.478D-01 - Coeff-Com: 0.112D+01 - Coeff: 0.348D-05-0.868D-04 0.105D-03 0.594D-03 0.303D-03-0.215D-02 - Coeff: -0.666D-02 0.220D-02 0.305D-01-0.462D-01-0.150D+00 0.478D-01 - Coeff: 0.112D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=2.33D-08 MaxDP=6.62D-07 DE=-8.99D-11 OVMax= 4.66D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.669672104377 Delta-E= -0.000000000011 Rises=F Damp=F - DIIS: error= 3.76D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.669672104377 IErMin=14 ErrMin= 3.76D-08 - ErrMax= 3.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-13 BMatP= 9.66D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.212D-05-0.282D-04 0.410D-05 0.110D-03 0.246D-03-0.161D-03 - Coeff-Com: -0.105D-02-0.153D-02 0.376D-02 0.217D-01-0.166D-01-0.104D+00 - Coeff-Com: -0.535D-01 0.115D+01 - Coeff: 0.212D-05-0.282D-04 0.410D-05 0.110D-03 0.246D-03-0.161D-03 - Coeff: -0.105D-02-0.153D-02 0.376D-02 0.217D-01-0.166D-01-0.104D+00 - Coeff: -0.535D-01 0.115D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=5.87D-09 MaxDP=1.68D-07 DE=-1.13D-11 OVMax= 8.16D-07 - - SCF Done: E(UM062X) = -230.669672104 A.U. after 14 cycles - NFock= 14 Conv=0.59D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7603 S= 0.5052 - = 0.000000000000E+00 - KE= 2.294544428661D+02 PE=-7.897341879658D+02 EE= 2.053623332517D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7603, after 0.7501 - Leave Link 502 at Thu May 23 11:22:47 2019, MaxMem= 671088640 cpu: 132.5 elap: 18.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:22:47 2019, MaxMem= 671088640 cpu: 3.9 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:22:47 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:22:50 2019, MaxMem= 671088640 cpu: 53.1 elap: 2.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-7.31218153D-01-2.67067785D-01 6.41662275D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001373388 0.000268847 0.000437972 - 2 8 0.001428374 0.007111169 0.006128176 - 3 6 -0.006330687 0.002586319 0.002414842 - 4 6 0.000407344 0.000077759 -0.000283591 - 5 1 0.005612485 -0.009187665 -0.009605300 - 6 1 -0.000217636 0.000244854 0.000898981 - 7 1 0.000636506 0.000710834 0.000423587 - 8 1 -0.000050568 0.000417473 0.000388629 - 9 1 -0.000113271 -0.000370551 -0.000026407 - 10 1 -0.000157209 -0.000015314 -0.000327130 - 11 1 0.000158050 -0.001843724 -0.000449759 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.009605300 RMS 0.003300973 - Leave Link 716 at Thu May 23 11:22:50 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.018984040 RMS 0.003185113 - Search for a local minimum. - Step number 4 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .75113D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 3 4 - DE= -2.06D-03 DEPred=-2.10D-03 R= 9.83D-01 - TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 1.4270D+00 8.4067D-01 - Trust test= 9.83D-01 RLast= 2.80D-01 DXMaxT set to 8.49D-01 - ITU= 1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00229 0.00237 0.00526 0.01808 0.04056 - Eigenvalues --- 0.05284 0.05471 0.05716 0.11734 0.13463 - Eigenvalues --- 0.14303 0.15961 0.16000 0.16000 0.16237 - Eigenvalues --- 0.20373 0.30589 0.32548 0.32564 0.32582 - Eigenvalues --- 0.32598 0.34510 0.50195 0.644511000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-8.54827814D-04 EMin= 2.29266239D-03 - Quartic linear search produced a step of 0.06593. - Iteration 1 RMS(Cart)= 0.10117469 RMS(Int)= 0.04034061 - Iteration 2 RMS(Cart)= 0.08250096 RMS(Int)= 0.00867674 - Iteration 3 RMS(Cart)= 0.01732243 RMS(Int)= 0.00021898 - Iteration 4 RMS(Cart)= 0.00026335 RMS(Int)= 0.00003482 - Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003482 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 5.24D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.64103 -0.00186 0.00048 0.00115 0.00163 2.64266 - R2 1.82476 -0.00069 0.00093 0.00009 0.00102 1.82578 - R3 2.19858 -0.00134 -0.00000 0.00000 0.00000 2.19858 - R4 2.83711 -0.00004 -0.00005 -0.00111 -0.00116 2.83595 - R5 2.58636 0.00362 0.00000 0.00000 0.00000 2.58636 - R6 2.05172 -0.00085 0.00077 -0.00156 -0.00080 2.05093 - R7 2.05379 -0.00066 0.00064 -0.00124 -0.00060 2.05320 - R8 2.07023 -0.00016 0.00073 0.00095 0.00168 2.07191 - R9 2.05906 -0.00038 0.00078 0.00017 0.00095 2.06001 - R10 2.05770 -0.00028 0.00074 0.00036 0.00111 2.05881 - A1 1.80794 -0.00272 0.00213 -0.01356 -0.01143 1.79652 - A2 1.82083 -0.00064 0.00610 -0.00011 0.00599 1.82682 - A3 1.90098 -0.00079 -0.00120 -0.01114 -0.01235 1.88863 - A4 2.02946 -0.00014 0.00006 0.00241 0.00239 2.03185 - A5 2.02532 0.00026 0.00024 0.00415 0.00425 2.02957 - A6 1.76151 0.00050 -0.00009 0.00006 -0.00003 1.76149 - A7 1.73871 -0.00012 -0.00078 -0.01002 -0.01081 1.72790 - A8 1.96107 0.00022 0.00136 0.00960 0.01087 1.97195 - A9 1.92023 0.00088 0.00043 0.00746 0.00789 1.92812 - A10 1.95259 -0.00010 -0.00029 -0.00077 -0.00106 1.95153 - A11 1.94913 -0.00018 -0.00045 -0.00232 -0.00276 1.94637 - A12 1.87267 -0.00031 0.00003 -0.00157 -0.00154 1.87113 - A13 1.87595 -0.00039 -0.00001 -0.00320 -0.00320 1.87275 - A14 1.89002 0.00007 0.00030 0.00022 0.00052 1.89053 - A15 2.57727 0.01898 -0.00000 0.00000 0.00000 2.57727 - D1 -1.67179 -0.00167 -0.01639 -0.12576 -0.14215 -1.81393 - D2 2.59024 -0.00125 0.00224 -0.42667 -0.42442 2.16582 - D3 -3.13444 0.00019 0.00019 -0.00062 -0.00043 -3.13487 - D4 1.06898 0.00007 0.00005 -0.00311 -0.00306 1.06592 - D5 -1.05278 0.00017 0.00018 -0.00118 -0.00100 -1.05378 - D6 1.17436 0.00019 0.00110 0.00551 0.00663 1.18099 - D7 -0.90541 0.00006 0.00095 0.00302 0.00399 -0.90141 - D8 -3.02716 0.00017 0.00109 0.00494 0.00605 -3.02111 - D9 -1.19096 -0.00032 -0.00144 -0.01812 -0.01958 -1.21055 - D10 3.01246 -0.00045 -0.00159 -0.02061 -0.02222 2.99024 - D11 0.89070 -0.00034 -0.00145 -0.01868 -0.02016 0.87054 - D12 -2.83392 -0.00011 0.00148 -0.05213 -0.05059 -2.88451 - D13 -0.68930 -0.00036 0.00095 -0.05435 -0.05337 -0.74268 - D14 1.32126 -0.00002 0.00214 -0.04713 -0.04507 1.27619 - Item Value Threshold Converged? - Maximum Force 0.002721 0.002500 NO - RMS Force 0.000751 0.001667 YES - Maximum Displacement 0.524398 0.010000 NO - RMS Displacement 0.195201 0.006667 NO - Predicted change in Energy=-5.198666D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:22:50 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.453441 0.737341 0.270524 - 2 8 0 1.914737 -0.552280 0.222543 - 3 6 0 -0.454668 -0.609623 -0.325441 - 4 6 0 -1.449498 0.323734 0.300114 - 5 1 0 0.763002 -0.392071 0.260335 - 6 1 0 -0.215620 -0.431742 -1.369041 - 7 1 0 -0.570385 -1.664086 -0.090469 - 8 1 0 -2.443179 0.175441 -0.138887 - 9 1 0 -1.179864 1.368134 0.142433 - 10 1 0 -1.539890 0.151485 1.372081 - 11 1 0 2.722024 0.893666 -0.644293 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.398437 0.000000 - 3 C 3.259844 2.432623 0.000000 - 4 C 3.924905 3.477283 1.500720 0.000000 - 5 H 2.033041 1.163438 1.368643 2.325751 0.000000 - 6 H 3.343473 2.661971 1.085305 2.208908 1.901089 - 7 H 3.878233 2.740423 1.086506 2.208353 1.875902 - 8 H 4.945729 4.433017 2.145997 1.096409 3.280403 - 9 H 3.689879 3.642933 2.157854 1.090109 2.624300 - 10 H 4.183700 3.708258 2.153734 1.089474 2.614335 - 11 H 0.966160 1.869191 3.528869 4.314896 2.511819 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.810877 0.000000 - 8 H 2.616098 2.625559 0.000000 - 9 H 2.540447 3.101623 1.760006 0.000000 - 10 H 3.099612 2.524934 1.760548 1.766887 0.000000 - 11 H 3.303289 4.205802 5.239332 4.008589 4.772893 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.05D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.903872 -0.619287 0.034071 - 2 8 0 1.272743 0.591769 -0.267007 - 3 6 0 -1.106345 0.614718 0.240013 - 4 6 0 -2.017069 -0.524186 -0.114441 - 5 1 0 0.136678 0.340912 -0.263085 - 6 1 0 -0.878601 0.740933 1.293620 - 7 1 0 -1.292402 1.556106 -0.269561 - 8 1 0 -3.028457 -0.339270 0.266368 - 9 1 0 -1.676523 -1.464969 0.318332 - 10 1 0 -2.095539 -0.652187 -1.193521 - 11 1 0 2.162406 -0.504575 0.957904 - --------------------------------------------------------------------- - Rotational constants (GHZ): 15.8170045 2.8591335 2.5774826 - Leave Link 202 at Thu May 23 11:22:50 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 124.5701879766 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:22:50 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.12D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:22:50 2019, MaxMem= 671088640 cpu: 3.8 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:22:50 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999577 -0.028181 -0.005030 0.005064 Ang= -3.33 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7604 S= 0.5052 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.613767909066 - Leave Link 401 at Thu May 23 11:22:51 2019, MaxMem= 671088640 cpu: 10.4 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.610438683218 - DIIS: error= 1.17D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.610438683218 IErMin= 1 ErrMin= 1.17D-02 - ErrMax= 1.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-01 BMatP= 1.66D-01 - IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.81D-03 MaxDP=5.66D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 1 IDiag 1: - E= -230.513675204872 Delta-E= 0.096763478346 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 3.22D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.610438683218 IErMin= 1 ErrMin= 1.17D-02 - ErrMax= 3.22D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.14D-01 BMatP= 1.66D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.819D+00 0.181D+00 - Coeff: 0.819D+00 0.181D+00 - Gap= 0.397 Goal= None Shift= 0.000 - Gap= 0.266 Goal= None Shift= 0.000 - RMSDP=9.61D-04 MaxDP=2.77D-02 DE= 9.68D-02 OVMax= 2.69D-01 - - Cycle 3 Pass 1 IDiag 1: - E= -230.663794535612 Delta-E= -0.150119330740 Rises=F Damp=F - DIIS: error= 6.86D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.663794535612 IErMin= 3 ErrMin= 6.86D-03 - ErrMax= 6.86D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D-02 BMatP= 1.66D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.729D-01 0.126D+00 0.947D+00 - Coeff: -0.729D-01 0.126D+00 0.947D+00 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.267 Goal= None Shift= 0.000 - RMSDP=3.22D-04 MaxDP=7.93D-03 DE=-1.50D-01 OVMax= 3.22D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -230.669905782404 Delta-E= -0.006111246792 Rises=F Damp=F - DIIS: error= 1.64D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.669905782404 IErMin= 4 ErrMin= 1.64D-03 - ErrMax= 1.64D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-03 BMatP= 2.02D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.318D-01 0.628D-02 0.186D+00 0.840D+00 - Coeff: -0.318D-01 0.628D-02 0.186D+00 0.840D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=7.29D-05 MaxDP=1.80D-03 DE=-6.11D-03 OVMax= 9.27D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.670245891183 Delta-E= -0.000340108778 Rises=F Damp=F - DIIS: error= 5.37D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.670245891183 IErMin= 5 ErrMin= 5.37D-04 - ErrMax= 5.37D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.59D-04 BMatP= 1.15D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.885D-02-0.619D-02 0.160D-01 0.382D+00 0.617D+00 - Coeff: -0.885D-02-0.619D-02 0.160D-01 0.382D+00 0.617D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=3.34D-05 MaxDP=1.21D-03 DE=-3.40D-04 OVMax= 4.85D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.670321753046 Delta-E= -0.000075861864 Rises=F Damp=F - DIIS: error= 2.46D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.670321753046 IErMin= 6 ErrMin= 2.46D-04 - ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.03D-05 BMatP= 3.59D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.251D-02-0.327D-02-0.420D-01-0.367D-01 0.307D+00 0.772D+00 - Coeff: 0.251D-02-0.327D-02-0.420D-01-0.367D-01 0.307D+00 0.772D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=2.16D-05 MaxDP=5.68D-04 DE=-7.59D-05 OVMax= 4.12D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.670351185375 Delta-E= -0.000029432328 Rises=F Damp=F - DIIS: error= 9.09D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.670351185375 IErMin= 7 ErrMin= 9.09D-05 - ErrMax= 9.09D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.65D-06 BMatP= 8.03D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.166D-02 0.672D-03-0.680D-02-0.643D-01-0.705D-01 0.862D-01 - Coeff-Com: 0.105D+01 - Coeff: 0.166D-02 0.672D-03-0.680D-02-0.643D-01-0.705D-01 0.862D-01 - Coeff: 0.105D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=1.22D-05 MaxDP=3.11D-04 DE=-2.94D-05 OVMax= 3.14D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.670357142950 Delta-E= -0.000005957576 Rises=F Damp=F - DIIS: error= 3.40D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.670357142950 IErMin= 8 ErrMin= 3.40D-05 - ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-06 BMatP= 5.65D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.837D-04 0.275D-03 0.360D-02-0.221D-02-0.396D-01-0.837D-01 - Coeff-Com: 0.860D-01 0.104D+01 - Coeff: 0.837D-04 0.275D-03 0.360D-02-0.221D-02-0.396D-01-0.837D-01 - Coeff: 0.860D-01 0.104D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=5.66D-06 MaxDP=1.83D-04 DE=-5.96D-06 OVMax= 1.51D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.670358432371 Delta-E= -0.000001289421 Rises=F Damp=F - DIIS: error= 1.99D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.670358432371 IErMin= 9 ErrMin= 1.99D-05 - ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.53D-07 BMatP= 1.01D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.400D-03-0.583D-04 0.314D-02 0.162D-01 0.683D-02-0.516D-01 - Coeff-Com: -0.249D+00 0.359D+00 0.916D+00 - Coeff: -0.400D-03-0.583D-04 0.314D-02 0.162D-01 0.683D-02-0.516D-01 - Coeff: -0.249D+00 0.359D+00 0.916D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=3.34D-06 MaxDP=1.26D-04 DE=-1.29D-06 OVMax= 9.43D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.670358867727 Delta-E= -0.000000435356 Rises=F Damp=F - DIIS: error= 1.24D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.670358867727 IErMin=10 ErrMin= 1.24D-05 - ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.04D-08 BMatP= 3.53D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.848D-04-0.168D-04-0.413D-03 0.979D-03 0.754D-02 0.125D-01 - Coeff-Com: -0.302D-01-0.183D+00-0.105D-01 0.120D+01 - Coeff: -0.848D-04-0.168D-04-0.413D-03 0.979D-03 0.754D-02 0.125D-01 - Coeff: -0.302D-01-0.183D+00-0.105D-01 0.120D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=2.08D-06 MaxDP=9.08D-05 DE=-4.35D-07 OVMax= 5.00D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.670358991645 Delta-E= -0.000000123918 Rises=F Damp=F - DIIS: error= 5.46D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.670358991645 IErMin=11 ErrMin= 5.46D-06 - ErrMax= 5.46D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.85D-08 BMatP= 6.04D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.102D-03-0.622D-05-0.130D-02-0.475D-02 0.160D-02 0.236D-01 - Coeff-Com: 0.622D-01-0.185D+00-0.275D+00 0.574D+00 0.805D+00 - Coeff: 0.102D-03-0.622D-05-0.130D-02-0.475D-02 0.160D-02 0.236D-01 - Coeff: 0.622D-01-0.185D+00-0.275D+00 0.574D+00 0.805D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=9.07D-07 MaxDP=3.89D-05 DE=-1.24D-07 OVMax= 2.09D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.670359018221 Delta-E= -0.000000026576 Rises=F Damp=F - DIIS: error= 2.93D-06 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.670359018221 IErMin=12 ErrMin= 2.93D-06 - ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.49D-09 BMatP= 2.85D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.179D-04 0.997D-05 0.149D-04-0.683D-03-0.222D-02-0.788D-03 - Coeff-Com: 0.125D-01 0.321D-01-0.427D-01-0.227D+00 0.992D-01 0.113D+01 - Coeff: 0.179D-04 0.997D-05 0.149D-04-0.683D-03-0.222D-02-0.788D-03 - Coeff: 0.125D-01 0.321D-01-0.427D-01-0.227D+00 0.992D-01 0.113D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=5.01D-07 MaxDP=2.26D-05 DE=-2.66D-08 OVMax= 1.41D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.670359024071 Delta-E= -0.000000005850 Rises=F Damp=F - DIIS: error= 7.72D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.670359024071 IErMin=13 ErrMin= 7.72D-07 - ErrMax= 7.72D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.32D-10 BMatP= 3.49D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.146D-04 0.201D-05 0.235D-03 0.710D-03-0.629D-03-0.392D-02 - Coeff-Com: -0.982D-02 0.364D-01 0.403D-01-0.104D+00-0.180D+00 0.178D+00 - Coeff-Com: 0.104D+01 - Coeff: -0.146D-04 0.201D-05 0.235D-03 0.710D-03-0.629D-03-0.392D-02 - Coeff: -0.982D-02 0.364D-01 0.403D-01-0.104D+00-0.180D+00 0.178D+00 - Coeff: 0.104D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=1.70D-07 MaxDP=6.58D-06 DE=-5.85D-09 OVMax= 4.50D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.670359024805 Delta-E= -0.000000000735 Rises=F Damp=F - DIIS: error= 2.55D-07 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.670359024805 IErMin=14 ErrMin= 2.55D-07 - ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.44D-11 BMatP= 7.32D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.213D-05-0.376D-06-0.194D-05 0.299D-04 0.257D-03 0.286D-03 - Coeff-Com: -0.133D-02-0.527D-02 0.197D-02 0.445D-01-0.328D-01-0.120D+00 - Coeff-Com: -0.166D+00 0.128D+01 - Coeff: -0.213D-05-0.376D-06-0.194D-05 0.299D-04 0.257D-03 0.286D-03 - Coeff: -0.133D-02-0.527D-02 0.197D-02 0.445D-01-0.328D-01-0.120D+00 - Coeff: -0.166D+00 0.128D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=7.12D-08 MaxDP=2.19D-06 DE=-7.35D-10 OVMax= 1.72D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.670359024910 Delta-E= -0.000000000105 Rises=F Damp=F - DIIS: error= 8.55D-08 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -230.670359024910 IErMin=15 ErrMin= 8.55D-08 - ErrMax= 8.55D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.13D-12 BMatP= 9.44D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.117D-05-0.219D-07-0.247D-04-0.824D-04 0.910D-04 0.476D-03 - Coeff-Com: 0.978D-03-0.425D-02-0.485D-02 0.164D-01 0.161D-01-0.274D-01 - Coeff-Com: -0.158D+00 0.144D+00 0.102D+01 - Coeff: 0.117D-05-0.219D-07-0.247D-04-0.824D-04 0.910D-04 0.476D-03 - Coeff: 0.978D-03-0.425D-02-0.485D-02 0.164D-01 0.161D-01-0.274D-01 - Coeff: -0.158D+00 0.144D+00 0.102D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=1.78D-08 MaxDP=3.99D-07 DE=-1.05D-10 OVMax= 4.04D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.670359024916 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 1.69D-08 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -230.670359024916 IErMin=16 ErrMin= 1.69D-08 - ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-13 BMatP= 7.13D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.169D-06 0.156D-07-0.425D-06-0.424D-05-0.214D-04 0.122D-05 - Coeff-Com: 0.104D-03 0.274D-03-0.418D-03-0.282D-02 0.347D-02 0.880D-02 - Coeff-Com: 0.929D-02-0.914D-01 0.116D-01 0.106D+01 - Coeff: 0.169D-06 0.156D-07-0.425D-06-0.424D-05-0.214D-04 0.122D-05 - Coeff: 0.104D-03 0.274D-03-0.418D-03-0.282D-02 0.347D-02 0.880D-02 - Coeff: 0.929D-02-0.914D-01 0.116D-01 0.106D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=3.04D-09 MaxDP=8.12D-08 DE=-5.80D-12 OVMax= 5.19D-07 - - SCF Done: E(UM062X) = -230.670359025 A.U. after 16 cycles - NFock= 16 Conv=0.30D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7601 S= 0.5051 - = 0.000000000000E+00 - KE= 2.294462217692D+02 PE=-7.903763025529D+02 EE= 2.056895337821D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7601, after 0.7501 - Leave Link 502 at Thu May 23 11:23:12 2019, MaxMem= 671088640 cpu: 140.9 elap: 21.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:23:12 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:23:12 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:23:15 2019, MaxMem= 671088640 cpu: 57.6 elap: 2.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-6.26056628D-01-8.24937934D-02 6.99956568D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001046851 -0.000984891 -0.000998520 - 2 8 0.000091320 0.005571801 0.006514262 - 3 6 -0.005309360 0.003354200 0.002776355 - 4 6 -0.001117349 0.000708999 0.000383212 - 5 1 0.007694243 -0.006828275 -0.009173191 - 6 1 -0.000718280 -0.000162984 0.000157682 - 7 1 0.000199764 0.000012194 -0.000697345 - 8 1 0.000970002 0.000187747 0.000241865 - 9 1 0.000104986 -0.000893208 -0.000105106 - 10 1 0.000095384 0.000006792 -0.000383687 - 11 1 -0.000963859 -0.000972377 0.001284472 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.009173191 RMS 0.003124687 - Leave Link 716 at Thu May 23 11:23:15 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.017022933 RMS 0.002928230 - Search for a local minimum. - Step number 5 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .83419D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 3 4 5 - DE= -6.87D-04 DEPred=-5.20D-04 R= 1.32D+00 - TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 1.4270D+00 1.3743D+00 - Trust test= 1.32D+00 RLast= 4.58D-01 DXMaxT set to 1.37D+00 - ITU= 1 1 1 1 0 - Eigenvalues --- 0.00125 0.00234 0.00527 0.02334 0.04075 - Eigenvalues --- 0.05386 0.05484 0.05714 0.11817 0.13343 - Eigenvalues --- 0.14921 0.15900 0.16000 0.16125 0.17261 - Eigenvalues --- 0.20154 0.30584 0.32562 0.32578 0.32593 - Eigenvalues --- 0.32801 0.34673 0.50696 0.651241000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 - RFO step: Lambda=-6.01439375D-04. - NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -6.87D-04 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.8540074029D-01 NUsed= 2 OKEnD=T EnDIS=F - InvSVX: RCond= 2.05D-02 Info= 0 Equed=N FErr= 9.08D-15 BErr= 2.77D-17 - DidBck=F Rises=F RFO-DIIS coefs: 2.61023 -1.61023 - Iteration 1 RMS(Cart)= 0.09447916 RMS(Int)= 0.09159271 - Iteration 2 RMS(Cart)= 0.08314261 RMS(Int)= 0.05912277 - Iteration 3 RMS(Cart)= 0.08425806 RMS(Int)= 0.02734576 - Iteration 4 RMS(Cart)= 0.07188375 RMS(Int)= 0.00405470 - Iteration 5 RMS(Cart)= 0.00436887 RMS(Int)= 0.00006976 - Iteration 6 RMS(Cart)= 0.00002228 RMS(Int)= 0.00006928 - Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006928 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.04D+00 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.64266 -0.00258 0.00262 -0.00354 -0.00092 2.64174 - R2 1.82578 -0.00157 0.00164 -0.00291 -0.00127 1.82451 - R3 2.19858 -0.00262 0.00000 0.00000 0.00000 2.19858 - R4 2.83595 0.00004 -0.00187 0.00109 -0.00078 2.83517 - R5 2.58636 0.00356 0.00000 0.00000 0.00000 2.58636 - R6 2.05093 -0.00038 -0.00128 0.00184 0.00056 2.05149 - R7 2.05320 -0.00015 -0.00096 0.00216 0.00120 2.05439 - R8 2.07191 -0.00100 0.00271 -0.00421 -0.00150 2.07041 - R9 2.06001 -0.00080 0.00153 -0.00223 -0.00070 2.05931 - R10 2.05881 -0.00039 0.00178 -0.00063 0.00116 2.05996 - A1 1.79652 -0.00170 -0.01840 0.00817 -0.01023 1.78629 - A2 1.82682 -0.00266 0.00965 -0.01375 -0.00410 1.82272 - A3 1.88863 -0.00082 -0.01988 0.00422 -0.01568 1.87296 - A4 2.03185 -0.00032 0.00385 -0.00613 -0.00243 2.02942 - A5 2.02957 0.00060 0.00684 0.00289 0.00947 2.03904 - A6 1.76149 0.00077 -0.00004 0.00834 0.00828 1.76977 - A7 1.72790 0.00015 -0.01741 0.01026 -0.00711 1.72079 - A8 1.97195 -0.00034 0.01751 -0.01350 0.00385 1.97580 - A9 1.92812 -0.00001 0.01271 -0.00753 0.00518 1.93330 - A10 1.95153 -0.00063 -0.00171 -0.00696 -0.00867 1.94286 - A11 1.94637 0.00012 -0.00445 0.00405 -0.00041 1.94596 - A12 1.87113 0.00021 -0.00248 0.00181 -0.00066 1.87047 - A13 1.87275 0.00010 -0.00515 0.00679 0.00164 1.87439 - A14 1.89053 0.00025 0.00083 0.00245 0.00327 1.89380 - A15 2.57727 0.01702 0.00000 0.00000 0.00000 2.57727 - D1 -1.81393 0.00046 -0.22889 0.11908 -0.10981 -1.92375 - D2 2.16582 -0.00107 -0.68342 -0.07164 -0.75507 1.41075 - D3 -3.13487 -0.00003 -0.00069 0.00107 0.00041 -3.13446 - D4 1.06592 0.00014 -0.00493 0.00836 0.00346 1.06938 - D5 -1.05378 0.00017 -0.00161 0.00723 0.00565 -1.04813 - D6 1.18099 -0.00026 0.01068 -0.00876 0.00195 1.18294 - D7 -0.90141 -0.00010 0.00643 -0.00147 0.00500 -0.89641 - D8 -3.02111 -0.00006 0.00975 -0.00259 0.00718 -3.01392 - D9 -1.21055 -0.00005 -0.03153 0.01802 -0.01357 -1.22412 - D10 2.99024 0.00011 -0.03578 0.02532 -0.01052 2.97972 - D11 0.87054 0.00015 -0.03246 0.02419 -0.00834 0.86220 - D12 -2.88451 0.00018 -0.08146 0.04012 -0.04120 -2.92571 - D13 -0.74268 -0.00014 -0.08595 0.03927 -0.04665 -0.78933 - D14 1.27619 -0.00025 -0.07257 0.03027 -0.04247 1.23371 - Item Value Threshold Converged? - Maximum Force 0.002655 0.002500 NO - RMS Force 0.000834 0.001667 YES - Maximum Displacement 1.041316 0.010000 NO - RMS Displacement 0.325945 0.006667 NO - Predicted change in Energy=-4.265139D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:23:15 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.384015 0.756164 -0.117348 - 2 8 0 1.885191 -0.345998 0.583137 - 3 6 0 -0.375763 -0.477259 -0.304844 - 4 6 0 -1.515334 0.269386 0.323510 - 5 1 0 0.730139 -0.261637 0.472120 - 6 1 0 -0.035278 -0.112082 -1.268816 - 7 1 0 -0.407526 -1.562268 -0.244694 - 8 1 0 -2.436579 0.128895 -0.252632 - 9 1 0 -1.316860 1.340381 0.356743 - 10 1 0 -1.709408 -0.078207 1.338302 - 11 1 0 2.797504 0.342625 -0.885579 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.397951 0.000000 - 3 C 3.028673 2.432623 0.000000 - 4 C 3.954267 3.465498 1.500309 0.000000 - 5 H 2.029458 1.163438 1.368643 2.312189 0.000000 - 6 H 2.816506 2.678181 1.085600 2.207167 1.907639 - 7 H 3.630984 2.724182 1.087139 2.214734 1.870760 - 8 H 4.863116 4.427385 2.148747 1.095614 3.271985 - 9 H 3.776578 3.626053 2.151087 1.089737 2.601918 - 10 H 4.423935 3.682815 2.153550 1.090086 2.595247 - 11 H 0.965488 1.861087 3.328527 4.479713 2.546071 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.813956 0.000000 - 8 H 2.618577 2.641430 0.000000 - 9 H 2.528743 3.100642 1.758638 0.000000 - 10 H 3.098536 2.530456 1.761460 1.769165 0.000000 - 11 H 2.894527 3.783064 5.276546 4.412128 5.043313 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.28D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.851283 -0.591102 0.073090 - 2 8 0 1.258238 0.574779 -0.420151 - 3 6 0 -0.987270 0.377393 0.494390 - 4 6 0 -2.081643 -0.333271 -0.246038 - 5 1 0 0.115086 0.384781 -0.316744 - 6 1 0 -0.600846 -0.122687 1.377070 - 7 1 0 -1.100032 1.450746 0.625035 - 8 1 0 -2.998536 -0.365496 0.352828 - 9 1 0 -1.805634 -1.363961 -0.467454 - 10 1 0 -2.321850 0.169510 -1.182948 - 11 1 0 2.249124 -0.287040 0.898583 - --------------------------------------------------------------------- - Rotational constants (GHZ): 16.9698220 2.8214165 2.7155955 - Leave Link 202 at Thu May 23 11:23:15 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 125.4796767743 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:23:15 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.11D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:23:15 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:23:15 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.989916 -0.140710 -0.011321 0.011755 Ang= -16.29 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7603 S= 0.5051 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.613012291911 - Leave Link 401 at Thu May 23 11:23:16 2019, MaxMem= 671088640 cpu: 8.7 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.511367740347 - DIIS: error= 1.91D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.511367740347 IErMin= 1 ErrMin= 1.91D-02 - ErrMax= 1.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-01 BMatP= 4.20D-01 - IDIUse=3 WtCom= 8.09D-01 WtEn= 1.91D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=2.34D-03 MaxDP=5.69D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 1 IDiag 1: - E= -230.514006911097 Delta-E= -0.002639170749 Rises=F Damp=F - DIIS: error= 3.36D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.514006911097 IErMin= 1 ErrMin= 1.91D-02 - ErrMax= 3.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-01 BMatP= 4.20D-01 - IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.000D+00 0.100D+01 - Gap= 0.336 Goal= None Shift= 0.000 - Gap= 0.327 Goal= None Shift= 0.000 - RMSDP=2.20D-03 MaxDP=9.09D-02 DE=-2.64D-03 OVMax= 2.55D-01 - - Cycle 3 Pass 1 IDiag 1: - E= -230.549627653011 Delta-E= -0.035620741914 Rises=F Damp=F - DIIS: error= 4.23D-02 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.549627653011 IErMin= 1 ErrMin= 1.91D-02 - ErrMax= 4.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-01 BMatP= 4.20D-01 - IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 - Coeff-En: 0.000D+00 0.426D+00 0.574D+00 - Coeff: 0.000D+00 0.426D+00 0.574D+00 - Gap= 0.361 Goal= None Shift= 0.000 - Gap= 0.383 Goal= None Shift= 0.000 - RMSDP=1.24D-03 MaxDP=4.21D-02 DE=-3.56D-02 OVMax= 1.00D-01 - - Cycle 4 Pass 1 IDiag 1: - E= -230.664058664065 Delta-E= -0.114431011055 Rises=F Damp=F - DIIS: error= 7.50D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.664058664065 IErMin= 4 ErrMin= 7.50D-03 - ErrMax= 7.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-02 BMatP= 4.20D-01 - IDIUse=3 WtCom= 9.25D-01 WtEn= 7.50D-02 - Coeff-Com: 0.236D-01 0.891D-01 0.209D+00 0.679D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.219D-01 0.825D-01 0.193D+00 0.703D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=3.02D-04 MaxDP=8.77D-03 DE=-1.14D-01 OVMax= 7.07D-02 - - Cycle 5 Pass 1 IDiag 1: - E= -230.669162620823 Delta-E= -0.005103956757 Rises=F Damp=F - DIIS: error= 2.37D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.669162620823 IErMin= 5 ErrMin= 2.37D-03 - ErrMax= 2.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-03 BMatP= 2.55D-02 - IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 - Coeff-Com: 0.130D-02-0.255D-02 0.437D-01 0.394D+00 0.564D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.776D-01 0.922D+00 - Coeff: 0.127D-02-0.249D-02 0.426D-01 0.387D+00 0.572D+00 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.267 Goal= None Shift= 0.000 - RMSDP=1.22D-04 MaxDP=4.71D-03 DE=-5.10D-03 OVMax= 1.40D-02 - - Cycle 6 Pass 1 IDiag 1: - E= -230.670656166879 Delta-E= -0.001493546056 Rises=F Damp=F - DIIS: error= 6.12D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.670656166879 IErMin= 6 ErrMin= 6.12D-04 - ErrMax= 6.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-04 BMatP= 7.76D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.12D-03 - Coeff-Com: -0.320D-03-0.975D-02-0.604D-02 0.807D-01 0.193D+00 0.743D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.318D-03-0.969D-02-0.600D-02 0.802D-01 0.192D+00 0.744D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.268 Goal= None Shift= 0.000 - RMSDP=5.51D-05 MaxDP=1.74D-03 DE=-1.49D-03 OVMax= 1.17D-02 - - Cycle 7 Pass 1 IDiag 1: - E= -230.670845856467 Delta-E= -0.000189689588 Rises=F Damp=F - DIIS: error= 4.18D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.670845856467 IErMin= 7 ErrMin= 4.18D-04 - ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 4.31D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 - Coeff-Com: 0.103D-03-0.317D-02-0.154D-01-0.645D-01-0.878D-01 0.325D+00 - Coeff-Com: 0.846D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: 0.102D-03-0.315D-02-0.154D-01-0.643D-01-0.875D-01 0.324D+00 - Coeff: 0.846D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=4.70D-05 MaxDP=1.20D-03 DE=-1.90D-04 OVMax= 1.30D-02 - - Cycle 8 Pass 1 IDiag 1: - E= -230.670948572235 Delta-E= -0.000102715768 Rises=F Damp=F - DIIS: error= 1.57D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.670948572235 IErMin= 8 ErrMin= 1.57D-04 - ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-05 BMatP= 1.53D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 - Coeff-Com: 0.517D-03 0.163D-02-0.272D-02-0.330D-01-0.935D-01-0.150D+00 - Coeff-Com: 0.283D+00 0.994D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.516D-03 0.163D-02-0.272D-02-0.330D-01-0.934D-01-0.150D+00 - Coeff: 0.283D+00 0.994D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=3.43D-05 MaxDP=9.74D-04 DE=-1.03D-04 OVMax= 8.82D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.670985063033 Delta-E= -0.000036490798 Rises=F Damp=F - DIIS: error= 8.06D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.670985063033 IErMin= 9 ErrMin= 8.06D-05 - ErrMax= 8.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-06 BMatP= 3.89D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.646D-04 0.231D-04 0.309D-02 0.236D-01 0.345D-01-0.553D-02 - Coeff-Com: -0.200D+00-0.273D+00 0.142D+01 - Coeff: -0.646D-04 0.231D-04 0.309D-02 0.236D-01 0.345D-01-0.553D-02 - Coeff: -0.200D+00-0.273D+00 0.142D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=1.74D-05 MaxDP=6.95D-04 DE=-3.65D-05 OVMax= 4.84D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.670993429106 Delta-E= -0.000008366072 Rises=F Damp=F - DIIS: error= 3.83D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.670993429106 IErMin=10 ErrMin= 3.83D-05 - ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 4.38D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.458D-04-0.329D-03 0.105D-02 0.111D-01 0.222D-01 0.279D-01 - Coeff-Com: -0.927D-01-0.253D+00 0.316D+00 0.968D+00 - Coeff: -0.458D-04-0.329D-03 0.105D-02 0.111D-01 0.222D-01 0.279D-01 - Coeff: -0.927D-01-0.253D+00 0.316D+00 0.968D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.272 Goal= None Shift= 0.000 - RMSDP=7.31D-06 MaxDP=2.95D-04 DE=-8.37D-06 OVMax= 1.90D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.670995050751 Delta-E= -0.000001621645 Rises=F Damp=F - DIIS: error= 1.86D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.670995050751 IErMin=11 ErrMin= 1.86D-05 - ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 1.10D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.141D-04-0.411D-04-0.623D-03-0.429D-02-0.526D-02 0.944D-02 - Coeff-Com: 0.392D-01 0.216D-01-0.369D+00 0.229D+00 0.108D+01 - Coeff: 0.141D-04-0.411D-04-0.623D-03-0.429D-02-0.526D-02 0.944D-02 - Coeff: 0.392D-01 0.216D-01-0.369D+00 0.229D+00 0.108D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.272 Goal= None Shift= 0.000 - RMSDP=4.19D-06 MaxDP=1.71D-04 DE=-1.62D-06 OVMax= 1.04D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.670995443212 Delta-E= -0.000000392462 Rises=F Damp=F - DIIS: error= 4.22D-06 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.670995443212 IErMin=12 ErrMin= 4.22D-06 - ErrMax= 4.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 2.33D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.455D-05 0.292D-04-0.128D-03-0.130D-02-0.216D-02-0.359D-02 - Coeff-Com: 0.921D-02 0.290D-01-0.350D-01-0.109D+00-0.114D-01 0.112D+01 - Coeff: 0.455D-05 0.292D-04-0.128D-03-0.130D-02-0.216D-02-0.359D-02 - Coeff: 0.921D-02 0.290D-01-0.350D-01-0.109D+00-0.114D-01 0.112D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.272 Goal= None Shift= 0.000 - RMSDP=1.15D-06 MaxDP=3.98D-05 DE=-3.92D-07 OVMax= 2.83D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.670995478669 Delta-E= -0.000000035456 Rises=F Damp=F - DIIS: error= 1.93D-06 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.670995478669 IErMin=13 ErrMin= 1.93D-06 - ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-09 BMatP= 2.21D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.153D-05 0.806D-05 0.138D-03 0.905D-03 0.128D-02-0.195D-02 - Coeff-Com: -0.839D-02-0.510D-02 0.759D-01-0.400D-01-0.226D+00-0.596D-01 - Coeff-Com: 0.126D+01 - Coeff: -0.153D-05 0.806D-05 0.138D-03 0.905D-03 0.128D-02-0.195D-02 - Coeff: -0.839D-02-0.510D-02 0.759D-01-0.400D-01-0.226D+00-0.596D-01 - Coeff: 0.126D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.272 Goal= None Shift= 0.000 - RMSDP=5.26D-07 MaxDP=1.64D-05 DE=-3.55D-08 OVMax= 1.35D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.670995484249 Delta-E= -0.000000005580 Rises=F Damp=F - DIIS: error= 4.17D-07 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.670995484249 IErMin=14 ErrMin= 4.17D-07 - ErrMax= 4.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 3.75D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.624D-06-0.758D-06 0.130D-04 0.705D-04 0.143D-03 0.106D-03 - Coeff-Com: -0.709D-03-0.163D-02 0.303D-02 0.813D-02-0.177D-03-0.923D-01 - Coeff-Com: 0.146D-01 0.107D+01 - Coeff: 0.624D-06-0.758D-06 0.130D-04 0.705D-04 0.143D-03 0.106D-03 - Coeff: -0.709D-03-0.163D-02 0.303D-02 0.813D-02-0.177D-03-0.923D-01 - Coeff: 0.146D-01 0.107D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.272 Goal= None Shift= 0.000 - RMSDP=9.05D-08 MaxDP=2.89D-06 DE=-5.58D-09 OVMax= 2.08D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.670995484506 Delta-E= -0.000000000257 Rises=F Damp=F - DIIS: error= 2.23D-07 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -230.670995484506 IErMin=15 ErrMin= 2.23D-07 - ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-11 BMatP= 2.68D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.525D-08-0.337D-06-0.950D-05-0.762D-04-0.741D-04 0.228D-03 - Coeff-Com: 0.636D-03 0.438D-03-0.722D-02 0.543D-02 0.239D-01-0.452D-02 - Coeff-Com: -0.142D+00 0.905D-01 0.103D+01 - Coeff: -0.525D-08-0.337D-06-0.950D-05-0.762D-04-0.741D-04 0.228D-03 - Coeff: 0.636D-03 0.438D-03-0.722D-02 0.543D-02 0.239D-01-0.452D-02 - Coeff: -0.142D+00 0.905D-01 0.103D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.272 Goal= None Shift= 0.000 - RMSDP=3.36D-08 MaxDP=8.17D-07 DE=-2.57D-10 OVMax= 4.43D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.670995484535 Delta-E= -0.000000000030 Rises=F Damp=F - DIIS: error= 3.90D-08 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -230.670995484535 IErMin=16 ErrMin= 3.90D-08 - ErrMax= 3.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-12 BMatP= 4.47D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.391D-07 0.108D-06 0.777D-07 0.118D-06 0.545D-05-0.148D-04 - Coeff-Com: -0.200D-04 0.902D-04 0.484D-04-0.576D-03-0.757D-03 0.669D-02 - Coeff-Com: 0.111D-02-0.837D-01-0.825D-02 0.109D+01 - Coeff: -0.391D-07 0.108D-06 0.777D-07 0.118D-06 0.545D-05-0.148D-04 - Coeff: -0.200D-04 0.902D-04 0.484D-04-0.576D-03-0.757D-03 0.669D-02 - Coeff: 0.111D-02-0.837D-01-0.825D-02 0.109D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.272 Goal= None Shift= 0.000 - RMSDP=7.47D-09 MaxDP=2.03D-07 DE=-2.95D-11 OVMax= 1.12D-06 - - SCF Done: E(UM062X) = -230.670995485 A.U. after 16 cycles - NFock= 16 Conv=0.75D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294446911397D+02 PE=-7.921925123714D+02 EE= 2.065971489728D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:23:36 2019, MaxMem= 671088640 cpu: 137.1 elap: 19.7 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:23:36 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:23:36 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:23:39 2019, MaxMem= 671088640 cpu: 65.5 elap: 3.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-5.20458295D-01 4.05123820D-02 7.12381441D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000318572 -0.002188130 0.000195080 - 2 8 -0.001734881 0.004895991 0.006794628 - 3 6 -0.006089489 -0.000492884 0.003090396 - 4 6 -0.000715552 0.000338138 0.000967709 - 5 1 0.010684555 -0.003328527 -0.010738085 - 6 1 0.000709930 -0.000074539 0.000598117 - 7 1 -0.001590966 0.000562222 -0.000969515 - 8 1 0.000712972 -0.000368905 0.000343305 - 9 1 0.000067679 -0.000407366 0.000070893 - 10 1 -0.000202902 0.000608848 -0.000942248 - 11 1 -0.001522773 0.000455151 0.000589721 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.010738085 RMS 0.003379189 - Leave Link 716 at Thu May 23 11:23:39 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.016422812 RMS 0.002894741 - Search for a local minimum. - Step number 6 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .94283D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 5 6 - DE= -6.36D-04 DEPred=-4.27D-04 R= 1.49D+00 - TightC=F SS= 1.41D+00 RLast= 7.68D-01 DXNew= 2.3112D+00 2.3025D+00 - Trust test= 1.49D+00 RLast= 7.68D-01 DXMaxT set to 2.30D+00 - ITU= 1 1 1 1 1 0 - Eigenvalues --- 0.00116 0.00241 0.00528 0.02515 0.04032 - Eigenvalues --- 0.05522 0.05693 0.05959 0.11802 0.14115 - Eigenvalues --- 0.14928 0.15882 0.16009 0.16171 0.17038 - Eigenvalues --- 0.19620 0.30597 0.32566 0.32582 0.32633 - Eigenvalues --- 0.32809 0.34498 0.50401 0.638651000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 - RFO step: Lambda=-2.59787057D-04. - NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -6.36D-04 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.2274822559D-01 NUsed= 3 OKEnD=T EnDIS=F - InvSVX: RCond= 3.44D-04 Info= 0 Equed=N FErr= 5.30D-13 BErr= 4.28D-17 - DidBck=F Rises=F RFO-DIIS coefs: 1.48392 -1.26728 0.78336 - Iteration 1 RMS(Cart)= 0.04146277 RMS(Int)= 0.00091203 - Iteration 2 RMS(Cart)= 0.00104635 RMS(Int)= 0.00004387 - Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00004386 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004386 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.66D-01 DCOld= 1.00D+10 DXMaxT= 2.30D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.64174 -0.00250 -0.00172 -0.00252 -0.00424 2.63750 - R2 1.82451 -0.00138 -0.00141 -0.00086 -0.00227 1.82224 - R3 2.19858 -0.00301 0.00000 0.00000 0.00000 2.19858 - R4 2.83517 0.00037 0.00053 0.00138 0.00191 2.83709 - R5 2.58636 0.00400 -0.00000 0.00000 0.00000 2.58636 - R6 2.05149 -0.00028 0.00089 -0.00170 -0.00081 2.05068 - R7 2.05439 -0.00060 0.00105 -0.00332 -0.00228 2.05212 - R8 2.07041 -0.00073 -0.00204 0.00037 -0.00167 2.06874 - R9 2.05931 -0.00039 -0.00109 0.00049 -0.00060 2.05871 - R10 2.05996 -0.00104 -0.00031 -0.00324 -0.00354 2.05642 - A1 1.78629 -0.00036 0.00400 -0.00314 0.00086 1.78715 - A2 1.82272 -0.00283 -0.00668 -0.00477 -0.01145 1.81127 - A3 1.87296 -0.00049 0.00209 -0.00307 -0.00100 1.87196 - A4 2.02942 0.00054 -0.00305 0.00170 -0.00128 2.02814 - A5 2.03904 -0.00080 0.00125 -0.00623 -0.00484 2.03420 - A6 1.76977 -0.00089 0.00403 -0.02155 -0.01754 1.75223 - A7 1.72079 0.00182 0.00503 0.02316 0.02820 1.74899 - A8 1.97580 -0.00002 -0.00666 0.00605 -0.00042 1.97537 - A9 1.93330 -0.00057 -0.00368 -0.00047 -0.00415 1.92915 - A10 1.94286 -0.00008 -0.00337 0.00500 0.00163 1.94449 - A11 1.94596 0.00068 0.00197 0.00240 0.00437 1.95033 - A12 1.87047 0.00036 0.00088 0.00203 0.00291 1.87337 - A13 1.87439 -0.00016 0.00330 -0.00682 -0.00352 1.87087 - A14 1.89380 -0.00024 0.00118 -0.00262 -0.00143 1.89237 - A15 2.57727 0.01642 -0.00000 0.00000 -0.00000 2.57727 - D1 -1.92375 0.00178 0.05821 0.01732 0.07554 -1.84821 - D2 1.41075 -0.00022 -0.03291 -0.01144 -0.04435 1.36640 - D3 -3.13446 -0.00086 0.00053 -0.02357 -0.02303 3.12570 - D4 1.06938 -0.00088 0.00407 -0.02907 -0.02500 1.04437 - D5 -1.04813 -0.00099 0.00352 -0.03089 -0.02737 -1.07550 - D6 1.18294 0.00028 -0.00425 0.00428 0.00000 1.18294 - D7 -0.89641 0.00026 -0.00071 -0.00123 -0.00197 -0.89838 - D8 -3.01392 0.00015 -0.00126 -0.00304 -0.00434 -3.01826 - D9 -1.22412 0.00066 0.00877 -0.00022 0.00859 -1.21553 - D10 2.97972 0.00064 0.01231 -0.00573 0.00662 2.98633 - D11 0.86220 0.00052 0.01176 -0.00754 0.00425 0.86645 - D12 -2.92571 0.00004 0.01969 0.04020 0.05982 -2.86589 - D13 -0.78933 -0.00000 0.01924 0.03008 0.04938 -0.73995 - D14 1.23371 0.00028 0.01475 0.03762 0.05237 1.28609 - Item Value Threshold Converged? - Maximum Force 0.002835 0.002500 NO - RMS Force 0.000943 0.001667 YES - Maximum Displacement 0.166159 0.010000 NO - RMS Displacement 0.041486 0.006667 NO - Predicted change in Energy=-9.537671D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:23:39 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.355317 0.766004 -0.113891 - 2 8 0 1.895967 -0.343851 0.596893 - 3 6 0 -0.362745 -0.492898 -0.293982 - 4 6 0 -1.498921 0.273240 0.319288 - 5 1 0 0.739105 -0.281966 0.489994 - 6 1 0 0.002599 -0.126524 -1.247866 - 7 1 0 -0.427001 -1.575966 -0.248298 - 8 1 0 -2.408758 0.154280 -0.277768 - 9 1 0 -1.279484 1.339232 0.367715 - 10 1 0 -1.725556 -0.077259 1.324271 - 11 1 0 2.709577 0.365708 -0.916456 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.395705 0.000000 - 3 C 3.000854 2.432623 0.000000 - 4 C 3.909682 3.461666 1.501321 0.000000 - 5 H 2.018677 1.163438 1.368643 2.312175 0.000000 - 6 H 2.760033 2.652396 1.085173 2.206886 1.893873 - 7 H 3.639255 2.761999 1.085934 2.211500 1.891908 - 8 H 4.805983 4.420840 2.145990 1.094729 3.269375 - 9 H 3.711106 3.601219 2.152894 1.089420 2.591898 - 10 H 4.408279 3.703455 2.156096 1.088211 2.610072 - 11 H 0.964285 1.858940 3.250206 4.387148 2.506061 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.812339 0.000000 - 8 H 2.614304 2.630966 0.000000 - 9 H 2.530273 3.099126 1.759551 0.000000 - 10 H 3.099166 2.530878 1.756959 1.766472 0.000000 - 11 H 2.771254 3.748953 5.162361 4.302260 4.988735 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.11D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.823440 -0.600087 0.074689 - 2 8 0 1.268808 0.580703 -0.421408 - 3 6 0 -0.978532 0.390596 0.490171 - 4 6 0 -2.064129 -0.338232 -0.247564 - 5 1 0 0.122036 0.410848 -0.323170 - 6 1 0 -0.569613 -0.112371 1.360463 - 7 1 0 -1.125431 1.455808 0.641816 - 8 1 0 -2.969619 -0.400017 0.364564 - 9 1 0 -1.765483 -1.357661 -0.489247 - 10 1 0 -2.334464 0.169168 -1.171506 - 11 1 0 2.160558 -0.324883 0.935189 - --------------------------------------------------------------------- - Rotational constants (GHZ): 16.6695174 2.8676751 2.7513367 - Leave Link 202 at Thu May 23 11:23:39 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 125.8190896275 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:23:39 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.10D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:23:40 2019, MaxMem= 671088640 cpu: 4.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:23:40 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999999 -0.000995 0.000994 0.000822 Ang= -0.19 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.613037178813 - Leave Link 401 at Thu May 23 11:23:40 2019, MaxMem= 671088640 cpu: 9.2 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.669605952314 - DIIS: error= 1.33D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.669605952314 IErMin= 1 ErrMin= 1.33D-03 - ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-03 BMatP= 4.96D-03 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.814 Goal= None Shift= 0.000 - Gap= 0.824 Goal= None Shift= 0.000 - GapD= 0.814 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.54D-04 MaxDP=5.13D-03 OVMax= 1.17D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.671116535213 Delta-E= -0.001510582898 Rises=F Damp=F - DIIS: error= 3.55D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.671116535213 IErMin= 2 ErrMin= 3.55D-04 - ErrMax= 3.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 4.96D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03 - Coeff-Com: -0.128D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.128D+00 0.113D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=4.50D-05 MaxDP=1.90D-03 DE=-1.51D-03 OVMax= 4.01D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.671211670891 Delta-E= -0.000095135679 Rises=F Damp=F - DIIS: error= 9.28D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.671211670891 IErMin= 3 ErrMin= 9.28D-05 - ErrMax= 9.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.41D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.115D-01-0.252D-01 0.104D+01 - Coeff: -0.115D-01-0.252D-01 0.104D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=1.37D-05 MaxDP=4.33D-04 DE=-9.51D-05 OVMax= 1.21D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.671217505722 Delta-E= -0.000005834831 Rises=F Damp=F - DIIS: error= 7.04D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.671217505722 IErMin= 4 ErrMin= 7.04D-05 - ErrMax= 7.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-06 BMatP= 1.11D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.952D-02-0.150D+00 0.514D+00 0.627D+00 - Coeff: 0.952D-02-0.150D+00 0.514D+00 0.627D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=5.45D-06 MaxDP=1.41D-04 DE=-5.83D-06 OVMax= 7.93D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.671219341945 Delta-E= -0.000001836223 Rises=F Damp=F - DIIS: error= 1.93D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.671219341945 IErMin= 5 ErrMin= 1.93D-05 - ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-07 BMatP= 7.06D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.503D-02-0.510D-01 0.343D-01 0.224D+00 0.787D+00 - Coeff: 0.503D-02-0.510D-01 0.343D-01 0.224D+00 0.787D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=2.12D-06 MaxDP=5.98D-05 DE=-1.84D-06 OVMax= 2.40D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.671219563761 Delta-E= -0.000000221816 Rises=F Damp=F - DIIS: error= 1.04D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.671219563761 IErMin= 6 ErrMin= 1.04D-05 - ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 5.91D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.857D-03-0.157D-02-0.538D-01 0.189D-01 0.328D+00 0.707D+00 - Coeff: 0.857D-03-0.157D-02-0.538D-01 0.189D-01 0.328D+00 0.707D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=9.07D-07 MaxDP=2.78D-05 DE=-2.22D-07 OVMax= 1.51D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.671219608996 Delta-E= -0.000000045235 Rises=F Damp=F - DIIS: error= 5.22D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.671219608996 IErMin= 7 ErrMin= 5.22D-06 - ErrMax= 5.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 1.17D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.905D-03 0.131D-01-0.369D-01-0.481D-01-0.629D-01 0.377D+00 - Coeff-Com: 0.759D+00 - Coeff: -0.905D-03 0.131D-01-0.369D-01-0.481D-01-0.629D-01 0.377D+00 - Coeff: 0.759D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=6.13D-07 MaxDP=1.90D-05 DE=-4.52D-08 OVMax= 1.36D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.671219628564 Delta-E= -0.000000019568 Rises=F Damp=F - DIIS: error= 2.29D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.671219628564 IErMin= 8 ErrMin= 2.29D-06 - ErrMax= 2.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-09 BMatP= 3.77D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.147D-03 0.182D-03 0.895D-02 0.168D-02-0.718D-01-0.101D+00 - Coeff-Com: 0.119D-02 0.116D+01 - Coeff: -0.147D-03 0.182D-03 0.895D-02 0.168D-02-0.718D-01-0.101D+00 - Coeff: 0.119D-02 0.116D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=4.32D-07 MaxDP=1.52D-05 DE=-1.96D-08 OVMax= 1.02D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.671219635462 Delta-E= -0.000000006898 Rises=F Damp=F - DIIS: error= 1.41D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.671219635462 IErMin= 9 ErrMin= 1.41D-06 - ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 4.43D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.241D-03-0.413D-02 0.145D-01 0.173D-01-0.399D-02-0.139D+00 - Coeff-Com: -0.233D+00 0.209D+00 0.114D+01 - Coeff: 0.241D-03-0.413D-02 0.145D-01 0.173D-01-0.399D-02-0.139D+00 - Coeff: -0.233D+00 0.209D+00 0.114D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=3.14D-07 MaxDP=1.19D-05 DE=-6.90D-09 OVMax= 8.15D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.671219637882 Delta-E= -0.000000002419 Rises=F Damp=F - DIIS: error= 5.47D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.671219637882 IErMin=10 ErrMin= 5.47D-07 - ErrMax= 5.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 1.24D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.661D-04-0.730D-03 0.809D-03 0.314D-02 0.109D-01-0.322D-02 - Coeff-Com: -0.291D-01-0.232D+00 0.224D+00 0.103D+01 - Coeff: 0.661D-04-0.730D-03 0.809D-03 0.314D-02 0.109D-01-0.322D-02 - Coeff: -0.291D-01-0.232D+00 0.224D+00 0.103D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=1.24D-07 MaxDP=4.70D-06 DE=-2.42D-09 OVMax= 3.09D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.671219638244 Delta-E= -0.000000000363 Rises=F Damp=F - DIIS: error= 1.69D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.671219638244 IErMin=11 ErrMin= 1.69D-07 - ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-11 BMatP= 2.26D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.334D-04 0.614D-03-0.239D-02-0.261D-02 0.133D-02 0.228D-01 - Coeff-Com: 0.384D-01-0.590D-01-0.170D+00 0.966D-01 0.107D+01 - Coeff: -0.334D-04 0.614D-03-0.239D-02-0.261D-02 0.133D-02 0.228D-01 - Coeff: 0.384D-01-0.590D-01-0.170D+00 0.966D-01 0.107D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=4.10D-08 MaxDP=1.58D-06 DE=-3.63D-10 OVMax= 1.01D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.671219638289 Delta-E= -0.000000000044 Rises=F Damp=F - DIIS: error= 5.37D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.671219638289 IErMin=12 ErrMin= 5.37D-08 - ErrMax= 5.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-12 BMatP= 2.73D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.567D-05 0.462D-04 0.837D-04-0.114D-03-0.149D-02-0.182D-02 - Coeff-Com: -0.909D-03 0.380D-01-0.182D-01-0.147D+00-0.623D-01 0.119D+01 - Coeff: -0.567D-05 0.462D-04 0.837D-04-0.114D-03-0.149D-02-0.182D-02 - Coeff: -0.909D-03 0.380D-01-0.182D-01-0.147D+00-0.623D-01 0.119D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=1.41D-08 MaxDP=5.04D-07 DE=-4.45D-11 OVMax= 2.93D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.671219638298 Delta-E= -0.000000000010 Rises=F Damp=F - DIIS: error= 1.93D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.671219638298 IErMin=13 ErrMin= 1.93D-08 - ErrMax= 1.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-13 BMatP= 3.55D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.500D-05-0.943D-04 0.379D-03 0.387D-03-0.119D-03-0.372D-02 - Coeff-Com: -0.597D-02 0.106D-01 0.246D-01-0.194D-01-0.147D+00 0.160D-01 - Coeff-Com: 0.112D+01 - Coeff: 0.500D-05-0.943D-04 0.379D-03 0.387D-03-0.119D-03-0.372D-02 - Coeff: -0.597D-02 0.106D-01 0.246D-01-0.194D-01-0.147D+00 0.160D-01 - Coeff: 0.112D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=4.79D-09 MaxDP=1.31D-07 DE=-9.55D-12 OVMax= 7.99D-07 - - SCF Done: E(UM062X) = -230.671219638 A.U. after 13 cycles - NFock= 13 Conv=0.48D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294566586138D+02 PE=-7.928603758693D+02 EE= 2.069134079898D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:23:57 2019, MaxMem= 671088640 cpu: 122.7 elap: 16.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:23:57 2019, MaxMem= 671088640 cpu: 3.9 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:23:57 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:24:00 2019, MaxMem= 671088640 cpu: 59.9 elap: 3.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-5.60719487D-01 2.46514461D-02 7.29835429D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000310639 -0.000895847 0.000580157 - 2 8 -0.002608648 0.004466346 0.006569205 - 3 6 -0.006782335 0.000715910 0.003794513 - 4 6 -0.000156073 0.000621867 -0.000116225 - 5 1 0.009810412 -0.004459608 -0.009790538 - 6 1 0.000309170 0.000096625 -0.000041797 - 7 1 -0.000670572 -0.000079866 -0.000487639 - 8 1 0.000095477 -0.000154134 -0.000089445 - 9 1 0.000140773 -0.000232401 -0.000163914 - 10 1 0.000091914 -0.000072556 0.000137391 - 11 1 0.000080521 -0.000006335 -0.000391709 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.009810412 RMS 0.003236161 - Leave Link 716 at Thu May 23 11:24:00 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.017164363 RMS 0.002856439 - Search for a local minimum. - Step number 7 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .31885D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 6 7 - DE= -2.24D-04 DEPred=-9.54D-05 R= 2.35D+00 - TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 3.8724D+00 4.2285D-01 - Trust test= 2.35D+00 RLast= 1.41D-01 DXMaxT set to 2.30D+00 - ITU= 1 1 1 1 1 1 0 - Eigenvalues --- 0.00110 0.00222 0.00525 0.02012 0.03943 - Eigenvalues --- 0.04528 0.05503 0.05721 0.11675 0.12861 - Eigenvalues --- 0.15292 0.15891 0.16018 0.16368 0.16790 - Eigenvalues --- 0.20123 0.30607 0.32542 0.32577 0.32663 - Eigenvalues --- 0.32846 0.34617 0.50941 0.626941000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 - RFO step: Lambda=-1.48084363D-04. - NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -2.24D-04 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.4299150853D-01 NUsed= 4 OKEnD=T EnDIS=F - InvSVX: RCond= 1.20D-04 Info= 0 Equed=N FErr= 5.46D-13 BErr= 3.58D-17 - DidBck=F Rises=F RFO-DIIS coefs: 2.47976 -1.26270 0.08951 -0.30657 - Iteration 1 RMS(Cart)= 0.06015298 RMS(Int)= 0.02645573 - Iteration 2 RMS(Cart)= 0.07163905 RMS(Int)= 0.00403361 - Iteration 3 RMS(Cart)= 0.00446728 RMS(Int)= 0.00010584 - Iteration 4 RMS(Cart)= 0.00002188 RMS(Int)= 0.00010554 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010554 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.96D-01 DCOld= 1.00D+10 DXMaxT= 2.30D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63750 -0.00095 -0.00598 0.00033 -0.00565 2.63185 - R2 1.82224 0.00030 -0.00333 0.00367 0.00034 1.82258 - R3 2.19858 -0.00236 -0.00000 0.00000 0.00000 2.19858 - R4 2.83709 -0.00014 0.00230 -0.00213 0.00017 2.83726 - R5 2.58636 0.00379 -0.00000 0.00000 0.00000 2.58636 - R6 2.05068 0.00022 -0.00132 0.00261 0.00130 2.05197 - R7 2.05212 0.00007 -0.00329 0.00301 -0.00028 2.05184 - R8 2.06874 -0.00002 -0.00229 0.00151 -0.00077 2.06796 - R9 2.05871 -0.00021 -0.00075 -0.00041 -0.00116 2.05754 - R10 2.05642 0.00014 -0.00465 0.00434 -0.00031 2.05611 - A1 1.78715 0.00030 -0.00446 0.00663 0.00217 1.78932 - A2 1.81127 0.00017 -0.01600 0.01707 0.00108 1.81235 - A3 1.87196 -0.00046 -0.00867 -0.00065 -0.00951 1.86245 - A4 2.02814 0.00005 -0.00169 -0.00437 -0.00639 2.02175 - A5 2.03420 -0.00015 -0.00380 0.00504 0.00111 2.03531 - A6 1.75223 -0.00025 -0.02417 0.00678 -0.01763 1.73460 - A7 1.74899 0.00092 0.03686 -0.00294 0.03397 1.78296 - A8 1.97537 -0.00003 0.00354 -0.00298 0.00068 1.97605 - A9 1.92915 -0.00015 -0.00260 0.00085 -0.00174 1.92740 - A10 1.94449 -0.00022 0.00021 -0.00391 -0.00370 1.94079 - A11 1.95033 -0.00014 0.00553 -0.00561 -0.00008 1.95025 - A12 1.87337 0.00020 0.00368 0.00002 0.00371 1.87708 - A13 1.87087 0.00016 -0.00583 0.00601 0.00018 1.87105 - A14 1.89237 0.00018 -0.00126 0.00325 0.00198 1.89435 - A15 2.57727 0.01716 -0.00000 0.00000 0.00000 2.57727 - D1 -1.84821 0.00011 0.04436 -0.04028 0.00408 -1.84413 - D2 1.36640 -0.00022 -0.35964 -0.00241 -0.36204 1.00435 - D3 3.12570 -0.00046 -0.03412 0.00315 -0.03090 3.09479 - D4 1.04437 -0.00047 -0.03719 0.00510 -0.03202 1.01236 - D5 -1.07550 -0.00045 -0.03958 0.00763 -0.03189 -1.10740 - D6 1.18294 0.00012 0.00246 -0.00248 -0.00007 1.18287 - D7 -0.89838 0.00011 -0.00061 -0.00053 -0.00118 -0.89956 - D8 -3.01826 0.00013 -0.00300 0.00200 -0.00106 -3.01932 - D9 -1.21553 0.00030 0.00376 0.00174 0.00547 -1.21006 - D10 2.98633 0.00029 0.00069 0.00369 0.00436 2.99069 - D11 0.86645 0.00031 -0.00170 0.00621 0.00448 0.87094 - D12 -2.86589 0.00020 0.06407 0.02705 0.09103 -2.77486 - D13 -0.73995 -0.00005 0.04659 0.02511 0.07204 -0.66791 - D14 1.28609 0.00011 0.05446 0.02307 0.07727 1.36336 - Item Value Threshold Converged? - Maximum Force 0.000947 0.002500 YES - RMS Force 0.000319 0.001667 YES - Maximum Displacement 0.396476 0.010000 NO - RMS Displacement 0.121972 0.006667 NO - Predicted change in Energy=-7.262207D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:24:00 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.308230 0.720260 -0.269220 - 2 8 0 1.887127 -0.201781 0.685858 - 3 6 0 -0.331384 -0.451479 -0.280328 - 4 6 0 -1.509693 0.252665 0.327954 - 5 1 0 0.731660 -0.231801 0.553257 - 6 1 0 0.064046 -0.012019 -1.191151 - 7 1 0 -0.376292 -1.535852 -0.312683 - 8 1 0 -2.387817 0.155642 -0.317817 - 9 1 0 -1.310913 1.315693 0.454272 - 10 1 0 -1.774317 -0.167229 1.296205 - 11 1 0 2.699454 0.155902 -0.946447 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.392717 0.000000 - 3 C 2.888019 2.432623 0.000000 - 4 C 3.892531 3.445722 1.501412 0.000000 - 5 H 2.017042 1.163438 1.368643 2.304155 0.000000 - 6 H 2.534275 2.623509 1.085858 2.203269 1.880683 - 7 H 3.506935 2.810675 1.085786 2.212195 1.917801 - 8 H 4.730117 4.405708 2.144509 1.094319 3.261904 - 9 H 3.738473 3.547368 2.149886 1.088806 2.564496 - 10 H 4.461545 3.712127 2.155994 1.088047 2.614587 - 11 H 0.964465 1.858019 3.162058 4.398907 2.504324 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.813194 0.000000 - 8 H 2.608152 2.628196 0.000000 - 9 H 2.522052 3.097265 1.761125 0.000000 - 10 H 3.096871 2.533007 1.756614 1.767103 0.000000 - 11 H 2.652066 3.567059 5.125964 4.403428 5.014832 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 9.00D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.789174 -0.558997 -0.178586 - 2 8 0 1.262146 0.729973 -0.157097 - 3 6 0 -0.930598 0.008115 0.610007 - 4 6 0 -2.073406 -0.111071 -0.356440 - 5 1 0 0.113697 0.559849 -0.081528 - 6 1 0 -0.468050 -0.926251 0.913483 - 7 1 0 -1.057734 0.708854 1.429600 - 8 1 0 -2.931161 -0.591998 0.123665 - 9 1 0 -1.798195 -0.715927 -1.218940 - 10 1 0 -2.406312 0.862944 -0.709025 - 11 1 0 2.161221 -0.647546 0.706814 - --------------------------------------------------------------------- - Rotational constants (GHZ): 17.0543903 2.9019451 2.8185173 - Leave Link 202 at Thu May 23 11:24:00 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 126.5014976164 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:24:00 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.10D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:24:00 2019, MaxMem= 671088640 cpu: 4.2 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:24:01 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.959051 -0.283182 -0.005149 0.001825 Ang= -32.91 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.612135366737 - Leave Link 401 at Thu May 23 11:24:01 2019, MaxMem= 671088640 cpu: 8.7 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.648083875330 - DIIS: error= 7.27D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.648083875330 IErMin= 1 ErrMin= 7.27D-03 - ErrMax= 7.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-02 BMatP= 6.24D-02 - IDIUse=3 WtCom= 9.27D-01 WtEn= 7.27D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.815 Goal= None Shift= 0.000 - Gap= 0.831 Goal= None Shift= 0.000 - GapD= 0.815 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=5.44D-04 MaxDP=1.11D-02 OVMax= 4.30D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.669428550419 Delta-E= -0.021344675090 Rises=F Damp=F - DIIS: error= 1.36D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.669428550419 IErMin= 2 ErrMin= 1.36D-03 - ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-03 BMatP= 6.24D-02 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 - Coeff-Com: -0.134D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.132D+00 0.113D+01 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.79D-04 MaxDP=3.84D-03 DE=-2.13D-02 OVMax= 1.77D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.670711523689 Delta-E= -0.001282973270 Rises=F Damp=F - DIIS: error= 1.05D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.670711523689 IErMin= 3 ErrMin= 1.05D-03 - ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-03 BMatP= 2.62D-03 - IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 - Coeff-Com: -0.855D-01 0.549D+00 0.537D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.846D-01 0.543D+00 0.542D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=5.86D-05 MaxDP=2.45D-03 DE=-1.28D-03 OVMax= 6.16D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.670982066804 Delta-E= -0.000270543114 Rises=F Damp=F - DIIS: error= 3.32D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.670982066804 IErMin= 4 ErrMin= 3.32D-04 - ErrMax= 3.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-04 BMatP= 1.53D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.32D-03 - Coeff-Com: 0.996D-02-0.155D+00 0.228D+00 0.918D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.993D-02-0.155D+00 0.227D+00 0.918D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=3.64D-05 MaxDP=1.09D-03 DE=-2.71D-04 OVMax= 5.52D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.671052383821 Delta-E= -0.000070317018 Rises=F Damp=F - DIIS: error= 1.18D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.671052383821 IErMin= 5 ErrMin= 1.18D-04 - ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-05 BMatP= 2.17D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 - Coeff-Com: 0.906D-02-0.945D-01 0.499D-01 0.347D+00 0.689D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.905D-02-0.944D-01 0.498D-01 0.346D+00 0.689D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=9.85D-06 MaxDP=2.62D-04 DE=-7.03D-05 OVMax= 1.93D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.671059602094 Delta-E= -0.000007218272 Rises=F Damp=F - DIIS: error= 5.58D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.671059602094 IErMin= 6 ErrMin= 5.58D-05 - ErrMax= 5.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-06 BMatP= 1.61D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.971D-03 0.235D-01-0.478D-01-0.170D+00 0.790D-01 0.112D+01 - Coeff: -0.971D-03 0.235D-01-0.478D-01-0.170D+00 0.790D-01 0.112D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=9.51D-06 MaxDP=3.50D-04 DE=-7.22D-06 OVMax= 2.21D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.671063277300 Delta-E= -0.000003675206 Rises=F Damp=F - DIIS: error= 3.40D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.671063277300 IErMin= 7 ErrMin= 3.40D-05 - ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-07 BMatP= 2.79D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.195D-02 0.248D-01-0.222D-01-0.114D+00-0.127D+00 0.364D+00 - Coeff-Com: 0.876D+00 - Coeff: -0.195D-02 0.248D-01-0.222D-01-0.114D+00-0.127D+00 0.364D+00 - Coeff: 0.876D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=4.83D-06 MaxDP=1.99D-04 DE=-3.68D-06 OVMax= 1.17D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.671064324997 Delta-E= -0.000001047697 Rises=F Damp=F - DIIS: error= 2.16D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.671064324997 IErMin= 8 ErrMin= 2.16D-05 - ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 8.69D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.255D-03-0.440D-03 0.928D-02 0.222D-01-0.633D-01-0.241D+00 - Coeff-Com: 0.206D+00 0.107D+01 - Coeff: -0.255D-03-0.440D-03 0.928D-02 0.222D-01-0.633D-01-0.241D+00 - Coeff: 0.206D+00 0.107D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=3.64D-06 MaxDP=1.68D-04 DE=-1.05D-06 OVMax= 9.44D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.671064743691 Delta-E= -0.000000418693 Rises=F Damp=F - DIIS: error= 7.20D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.671064743691 IErMin= 9 ErrMin= 7.20D-06 - ErrMax= 7.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-08 BMatP= 2.32D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.491D-03-0.717D-02 0.882D-02 0.352D-01 0.217D-01-0.153D+00 - Coeff-Com: -0.255D+00 0.241D+00 0.111D+01 - Coeff: 0.491D-03-0.717D-02 0.882D-02 0.352D-01 0.217D-01-0.153D+00 - Coeff: -0.255D+00 0.241D+00 0.111D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=2.24D-06 MaxDP=1.05D-04 DE=-4.19D-07 OVMax= 5.39D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.671064843419 Delta-E= -0.000000099728 Rises=F Damp=F - DIIS: error= 2.58D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.671064843419 IErMin=10 ErrMin= 2.58D-06 - ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-09 BMatP= 5.78D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.571D-05 0.532D-03-0.147D-02-0.647D-02 0.870D-02 0.442D-01 - Coeff-Com: -0.196D-01-0.146D+00-0.614D-01 0.118D+01 - Coeff: -0.571D-05 0.532D-03-0.147D-02-0.647D-02 0.870D-02 0.442D-01 - Coeff: -0.196D-01-0.146D+00-0.614D-01 0.118D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=5.21D-07 MaxDP=2.40D-05 DE=-9.97D-08 OVMax= 1.33D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.671064849160 Delta-E= -0.000000005741 Rises=F Damp=F - DIIS: error= 6.36D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.671064849160 IErMin=11 ErrMin= 6.36D-07 - ErrMax= 6.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 4.04D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.506D-04 0.775D-03-0.871D-03-0.403D-02-0.195D-02 0.214D-01 - Coeff-Com: 0.173D-01-0.295D-01-0.118D+00 0.105D+00 0.101D+01 - Coeff: -0.506D-04 0.775D-03-0.871D-03-0.403D-02-0.195D-02 0.214D-01 - Coeff: 0.173D-01-0.295D-01-0.118D+00 0.105D+00 0.101D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.12D-07 MaxDP=3.86D-06 DE=-5.74D-09 OVMax= 2.41D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.671064849521 Delta-E= -0.000000000361 Rises=F Damp=F - DIIS: error= 2.30D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.671064849521 IErMin=12 ErrMin= 2.30D-07 - ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-11 BMatP= 4.17D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.210D-05-0.781D-04 0.233D-03 0.698D-03-0.128D-02-0.456D-02 - Coeff-Com: 0.147D-03 0.197D-01 0.334D-02-0.115D+00-0.315D-01 0.113D+01 - Coeff: 0.210D-05-0.781D-04 0.233D-03 0.698D-03-0.128D-02-0.456D-02 - Coeff: 0.147D-03 0.197D-01 0.334D-02-0.115D+00-0.315D-01 0.113D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=4.26D-08 MaxDP=1.03D-06 DE=-3.61D-10 OVMax= 7.97D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.671064849569 Delta-E= -0.000000000048 Rises=F Damp=F - DIIS: error= 1.12D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.671064849569 IErMin=13 ErrMin= 1.12D-07 - ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 5.94D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.813D-05-0.134D-03 0.190D-03 0.730D-03-0.176D-04-0.408D-02 - Coeff-Com: -0.218D-02 0.943D-02 0.144D-01-0.335D-01-0.167D+00 0.186D+00 - Coeff-Com: 0.996D+00 - Coeff: 0.813D-05-0.134D-03 0.190D-03 0.730D-03-0.176D-04-0.408D-02 - Coeff: -0.218D-02 0.943D-02 0.144D-01-0.335D-01-0.167D+00 0.186D+00 - Coeff: 0.996D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.86D-08 MaxDP=4.76D-07 DE=-4.80D-11 OVMax= 2.94D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.671064849582 Delta-E= -0.000000000014 Rises=F Damp=F - DIIS: error= 5.30D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.671064849582 IErMin=14 ErrMin= 5.30D-08 - ErrMax= 5.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 1.17D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.137D-05-0.132D-04-0.405D-05 0.864D-05 0.260D-03 0.984D-04 - Coeff-Com: -0.425D-03-0.172D-02 0.874D-03 0.209D-01-0.338D-01-0.210D+00 - Coeff-Com: 0.268D+00 0.955D+00 - Coeff: 0.137D-05-0.132D-04-0.405D-05 0.864D-05 0.260D-03 0.984D-04 - Coeff: -0.425D-03-0.172D-02 0.874D-03 0.209D-01-0.338D-01-0.210D+00 - Coeff: 0.268D+00 0.955D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=8.06D-09 MaxDP=2.25D-07 DE=-1.39D-11 OVMax= 1.07D-06 - - SCF Done: E(UM062X) = -230.671064850 A.U. after 14 cycles - NFock= 14 Conv=0.81D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 - = 0.000000000000E+00 - KE= 2.294685445049D+02 PE=-7.942385613430D+02 EE= 2.075974543721D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:24:18 2019, MaxMem= 671088640 cpu: 120.3 elap: 16.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:24:18 2019, MaxMem= 671088640 cpu: 9.9 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:24:18 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:24:22 2019, MaxMem= 671088640 cpu: 64.4 elap: 3.2 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-5.31308076D-01-2.87735809D-01 6.80019841D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001959694 0.000572135 0.000321909 - 2 8 -0.003385964 0.002518590 0.007006277 - 3 6 -0.008521739 -0.000432035 0.002523046 - 4 6 0.000379489 -0.000095596 -0.000495670 - 5 1 0.010513723 -0.003097064 -0.010697042 - 6 1 0.000740678 -0.000020320 0.001034375 - 7 1 -0.000727805 0.000179687 0.000398481 - 8 1 -0.000648647 0.000289029 -0.000326118 - 9 1 -0.000143779 -0.000061669 -0.000036004 - 10 1 -0.000093475 -0.000001648 0.000629855 - 11 1 -0.000072176 0.000148893 -0.000359108 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.010697042 RMS 0.003432613 - Leave Link 716 at Thu May 23 11:24:22 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.019438149 RMS 0.003320420 - Search for a local minimum. - Step number 8 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .89295D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 6 7 8 - DE= 1.55D-04 DEPred=-7.26D-05 R=-2.13D+00 - Trust test=-2.13D+00 RLast= 3.94D-01 DXMaxT set to 1.15D+00 - ITU= -1 1 1 1 1 1 1 0 - Eigenvalues --- 0.00102 0.00518 0.00618 0.01287 0.03654 - Eigenvalues --- 0.04354 0.05528 0.05757 0.11489 0.12528 - Eigenvalues --- 0.15342 0.15909 0.16063 0.16399 0.18419 - Eigenvalues --- 0.22386 0.30607 0.32556 0.32577 0.32821 - Eigenvalues --- 0.33003 0.34861 0.51051 0.634361000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 - RFO step: Lambda=-5.90015592D-04. - NNeg= 0 NGDIIS= 5 SimSw= 2.50D-03 Rises=T DC= 1.55D-04 SmlDif= 1.00D-05 - NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.4655468014D-01 NUsed= 5 OKEnD=T EnDIS=T - InvSVX: RCond= 1.75D-05 Info= 0 Equed=N FErr= 4.37D-12 BErr= 4.77D-17 - EnCoef did 100 forward-backward iterations - IWarn = 2 - Energies = -230.669672104 -230.670359025 -230.670995485 -230.671219638 -230.671064850 - Point number 1 has energy -0.2306696721D+03 and has been removed - EnCoef did 100 forward-backward iterations - IWarn = 2 - Energies = -230.670359025 -230.670995485 -230.671219638 -230.671064850 - Point number 1 has energy -0.2306703590D+03 and has been removed - EnCoef did 5 forward-backward iterations - IWarn = 0 - DidBck=T Rises=T En-DIIS coefs: 0.41946 0.35419 0.22636 0.00000 0.00000 - Iteration 1 RMS(Cart)= 0.14551394 RMS(Int)= 0.01427723 - Iteration 2 RMS(Cart)= 0.01940669 RMS(Int)= 0.00022103 - Iteration 3 RMS(Cart)= 0.00033875 RMS(Int)= 0.00005876 - Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00005876 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 5.26D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63185 0.00110 0.00424 -0.01144 -0.00721 2.62465 - R2 1.82258 0.00008 0.00032 -0.00119 -0.00087 1.82170 - R3 2.19858 -0.00060 -0.00000 0.00000 -0.00000 2.19858 - R4 2.83726 0.00032 -0.00053 0.00226 0.00172 2.83898 - R5 2.58636 0.00480 -0.00000 0.00000 -0.00000 2.58636 - R6 2.05197 -0.00058 -0.00057 -0.00012 -0.00069 2.05129 - R7 2.05184 -0.00017 0.00068 -0.00264 -0.00196 2.04988 - R8 2.06796 0.00069 0.00083 -0.00181 -0.00098 2.06698 - R9 2.05754 -0.00012 0.00081 -0.00314 -0.00233 2.05521 - R10 2.05611 0.00060 0.00098 -0.00268 -0.00169 2.05442 - A1 1.78932 0.00064 -0.00145 0.00710 0.00565 1.79497 - A2 1.81235 0.00418 0.00197 0.00204 0.00401 1.81636 - A3 1.86245 0.00095 0.00575 -0.00443 0.00130 1.86375 - A4 2.02175 0.00031 0.00400 -0.00980 -0.00580 2.01595 - A5 2.03531 -0.00070 0.00045 -0.00591 -0.00567 2.02965 - A6 1.73460 -0.00120 0.01420 -0.03967 -0.02537 1.70923 - A7 1.78296 0.00022 -0.02610 0.06941 0.04328 1.82624 - A8 1.97605 0.00040 -0.00030 -0.00278 -0.00308 1.97297 - A9 1.92740 0.00038 0.00195 -0.00660 -0.00465 1.92276 - A10 1.94079 0.00007 0.00178 -0.00167 0.00011 1.94089 - A11 1.95025 0.00003 -0.00094 0.00267 0.00172 1.95198 - A12 1.87708 -0.00029 -0.00281 0.00638 0.00357 1.88065 - A13 1.87105 -0.00008 0.00069 -0.00075 -0.00006 1.87099 - A14 1.89435 -0.00014 -0.00083 0.00026 -0.00057 1.89378 - A15 2.57727 0.01944 -0.00000 0.00000 -0.00000 2.57727 - D1 -1.84413 0.00036 -0.01947 0.12429 0.10482 -1.73931 - D2 1.00435 0.00182 0.22022 -0.01942 0.20080 1.20516 - D3 3.09479 -0.00050 0.02316 -0.05750 -0.03435 3.06044 - D4 1.01236 -0.00043 0.02425 -0.06009 -0.03585 0.97651 - D5 -1.10740 -0.00032 0.02471 -0.06110 -0.03639 -1.14379 - D6 1.18287 0.00021 0.00004 -0.00176 -0.00169 1.18118 - D7 -0.89956 0.00028 0.00113 -0.00435 -0.00319 -0.90275 - D8 -3.01932 0.00039 0.00159 -0.00536 -0.00374 -3.02305 - D9 -1.21006 0.00003 -0.00512 0.02262 0.01748 -1.19258 - D10 2.99069 0.00009 -0.00403 0.02003 0.01598 3.00667 - D11 0.87094 0.00020 -0.00356 0.01902 0.01544 0.88637 - D12 -2.77486 0.00029 -0.06639 0.19514 0.12893 -2.64593 - D13 -0.66791 0.00046 -0.05300 0.16488 0.11191 -0.55600 - D14 1.36336 0.00056 -0.05671 0.16936 0.11244 1.47579 - Item Value Threshold Converged? - Maximum Force 0.004175 0.002500 NO - RMS Force 0.000893 0.001667 YES - Maximum Displacement 0.525632 0.010000 NO - RMS Displacement 0.157646 0.006667 NO - Predicted change in Energy=-3.196109D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:24:22 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.271277 0.810757 -0.118683 - 2 8 0 1.910346 -0.310883 0.616645 - 3 6 0 -0.344218 -0.547789 -0.265665 - 4 6 0 -1.457833 0.280991 0.308758 - 5 1 0 0.750623 -0.344658 0.530101 - 6 1 0 0.077646 -0.182811 -1.196860 - 7 1 0 -0.492334 -1.622357 -0.258988 - 8 1 0 -2.340652 0.224132 -0.334513 - 9 1 0 -1.170354 1.327057 0.385650 - 10 1 0 -1.755157 -0.068494 1.294331 - 11 1 0 2.550755 0.434055 -0.960877 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.388904 0.000000 - 3 C 2.950943 2.432623 0.000000 - 4 C 3.790728 3.433619 1.502323 0.000000 - 5 H 2.017002 1.163438 1.368643 2.306015 0.000000 - 6 H 2.638496 2.581471 1.085496 2.199930 1.860508 - 7 H 3.684736 2.873946 1.084749 2.208451 1.949389 - 8 H 4.654096 4.388842 2.141577 1.093801 3.259918 - 9 H 3.516496 3.496701 2.149827 1.087571 2.550617 - 10 H 4.356818 3.735495 2.157327 1.087150 2.634245 - 11 H 0.964003 1.858394 3.134996 4.207633 2.463713 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.810186 0.000000 - 8 H 2.599502 2.613716 0.000000 - 9 H 2.518242 3.094238 1.762009 0.000000 - 10 H 3.094877 2.534169 1.755440 1.765009 0.000000 - 11 H 2.559781 3.739233 4.935815 4.056752 4.886654 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 9.26D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.756528 -0.615760 0.104087 - 2 8 0 1.285109 0.571453 -0.441207 - 3 6 0 -0.970147 0.454033 0.463055 - 4 6 0 -2.010589 -0.370689 -0.240002 - 5 1 0 0.128365 0.483631 -0.352775 - 6 1 0 -0.504740 -0.015570 1.323967 - 7 1 0 -1.215990 1.497332 0.629690 - 8 1 0 -2.886568 -0.499892 0.402156 - 9 1 0 -1.629659 -1.359660 -0.484215 - 10 1 0 -2.351270 0.103943 -1.156821 - 11 1 0 2.011183 -0.355385 0.996644 - --------------------------------------------------------------------- - Rotational constants (GHZ): 15.9600839 2.9918946 2.8442851 - Leave Link 202 at Thu May 23 11:24:22 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 126.6469228624 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:24:22 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.08D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:24:22 2019, MaxMem= 671088640 cpu: 3.8 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:24:22 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.953718 0.300581 0.008491 -0.001276 Ang= 35.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.612700964716 - Leave Link 401 at Thu May 23 11:24:23 2019, MaxMem= 671088640 cpu: 10.2 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.643324740600 - DIIS: error= 1.07D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.643324740600 IErMin= 1 ErrMin= 1.07D-02 - ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-02 BMatP= 7.86D-02 - IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.51D-03 MaxDP=5.23D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 1 IDiag 1: - E= -230.516093740423 Delta-E= 0.127231000176 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 3.10D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.643324740600 IErMin= 1 ErrMin= 1.07D-02 - ErrMax= 3.10D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.12D-01 BMatP= 7.86D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.906D+00 0.942D-01 - Coeff: 0.906D+00 0.942D-01 - Gap= 0.408 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=6.52D-04 MaxDP=1.45D-02 DE= 1.27D-01 OVMax= 2.22D-01 - - Cycle 3 Pass 1 IDiag 1: - E= -230.668679410913 Delta-E= -0.152585670490 Rises=F Damp=F - DIIS: error= 3.97D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.668679410913 IErMin= 3 ErrMin= 3.97D-03 - ErrMax= 3.97D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.34D-03 BMatP= 7.86D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.864D-01 0.732D-01 0.101D+01 - Coeff: -0.864D-01 0.732D-01 0.101D+01 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.93D-04 MaxDP=4.70D-03 DE=-1.53D-01 OVMax= 1.76D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -230.670739104328 Delta-E= -0.002059693415 Rises=F Damp=F - DIIS: error= 1.32D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.670739104328 IErMin= 4 ErrMin= 1.32D-03 - ErrMax= 1.32D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.23D-03 BMatP= 7.34D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.627D-01 0.238D-01 0.457D+00 0.582D+00 - Coeff: -0.627D-01 0.238D-01 0.457D+00 0.582D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=6.97D-05 MaxDP=2.40D-03 DE=-2.06D-03 OVMax= 7.22D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.671095045352 Delta-E= -0.000355941024 Rises=F Damp=F - DIIS: error= 4.36D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.671095045352 IErMin= 5 ErrMin= 4.36D-04 - ErrMax= 4.36D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.24D-04 BMatP= 2.23D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.124D-01-0.487D-02 0.191D-01 0.305D+00 0.693D+00 - Coeff: -0.124D-01-0.487D-02 0.191D-01 0.305D+00 0.693D+00 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=3.23D-05 MaxDP=1.22D-03 DE=-3.56D-04 OVMax= 4.30D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.671190986588 Delta-E= -0.000095941236 Rises=F Damp=F - DIIS: error= 1.73D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.671190986588 IErMin= 6 ErrMin= 1.73D-04 - ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D-05 BMatP= 4.24D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.415D-02-0.190D-02-0.465D-01-0.268D-01 0.681D-01 0.100D+01 - Coeff: 0.415D-02-0.190D-02-0.465D-01-0.268D-01 0.681D-01 0.100D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=1.61D-05 MaxDP=5.73D-04 DE=-9.59D-05 OVMax= 3.67D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.671203663561 Delta-E= -0.000012676972 Rises=F Damp=F - DIIS: error= 6.71D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.671203663561 IErMin= 7 ErrMin= 6.71D-05 - ErrMax= 6.71D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.61D-06 BMatP= 1.61D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.222D-02 0.210D-03-0.125D-01-0.392D-01-0.650D-01 0.191D+00 - Coeff-Com: 0.923D+00 - Coeff: 0.222D-02 0.210D-03-0.125D-01-0.392D-01-0.650D-01 0.191D+00 - Coeff: 0.923D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=8.52D-06 MaxDP=2.45D-04 DE=-1.27D-05 OVMax= 1.76D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.671207058191 Delta-E= -0.000003394630 Rises=F Damp=F - DIIS: error= 4.83D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.671207058191 IErMin= 8 ErrMin= 4.83D-05 - ErrMax= 4.83D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-06 BMatP= 3.61D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.106D-03 0.369D-03 0.574D-02-0.713D-02-0.366D-01-0.173D+00 - Coeff-Com: 0.372D+00 0.838D+00 - Coeff: 0.106D-03 0.369D-03 0.574D-02-0.713D-02-0.366D-01-0.173D+00 - Coeff: 0.372D+00 0.838D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.281 Goal= None Shift= 0.000 - RMSDP=5.49D-06 MaxDP=2.06D-04 DE=-3.39D-06 OVMax= 1.60D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.671208490940 Delta-E= -0.000001432749 Rises=F Damp=F - DIIS: error= 2.16D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.671208490940 IErMin= 9 ErrMin= 2.16D-05 - ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.63D-07 BMatP= 1.36D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.750D-03-0.526D-04 0.500D-02 0.150D-01 0.204D-01-0.995D-01 - Coeff-Com: -0.308D+00 0.128D+00 0.124D+01 - Coeff: -0.750D-03-0.526D-04 0.500D-02 0.150D-01 0.204D-01-0.995D-01 - Coeff: -0.308D+00 0.128D+00 0.124D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.281 Goal= None Shift= 0.000 - RMSDP=5.09D-06 MaxDP=2.02D-04 DE=-1.43D-06 OVMax= 1.27D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.671209143637 Delta-E= -0.000000652698 Rises=F Damp=F - DIIS: error= 9.15D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.671209143637 IErMin=10 ErrMin= 9.15D-06 - ErrMax= 9.15D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.23D-08 BMatP= 3.63D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.397D-04-0.419D-04-0.166D-02-0.270D-03 0.212D-02 0.503D-01 - Coeff-Com: -0.348D-01-0.171D+00-0.162D+00 0.132D+01 - Coeff: 0.397D-04-0.419D-04-0.166D-02-0.270D-03 0.212D-02 0.503D-01 - Coeff: -0.348D-01-0.171D+00-0.162D+00 0.132D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.281 Goal= None Shift= 0.000 - RMSDP=2.10D-06 MaxDP=9.13D-05 DE=-6.53D-07 OVMax= 5.17D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.671209239083 Delta-E= -0.000000095445 Rises=F Damp=F - DIIS: error= 2.62D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.671209239083 IErMin=11 ErrMin= 2.62D-06 - ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.81D-09 BMatP= 4.23D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.114D-03 0.257D-06-0.116D-02-0.222D-02-0.252D-02 0.271D-01 - Coeff-Com: 0.324D-01-0.502D-01-0.216D+00 0.235D+00 0.978D+00 - Coeff: 0.114D-03 0.257D-06-0.116D-02-0.222D-02-0.252D-02 0.271D-01 - Coeff: 0.324D-01-0.502D-01-0.216D+00 0.235D+00 0.978D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.281 Goal= None Shift= 0.000 - RMSDP=5.98D-07 MaxDP=2.50D-05 DE=-9.54D-08 OVMax= 1.50D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.671209247176 Delta-E= -0.000000008093 Rises=F Damp=F - DIIS: error= 9.02D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.671209247176 IErMin=12 ErrMin= 9.02D-07 - ErrMax= 9.02D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.70D-10 BMatP= 5.81D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.139D-04 0.726D-05-0.235D-04-0.366D-03-0.690D-03-0.223D-03 - Coeff-Com: 0.808D-02 0.961D-02-0.165D-01-0.113D+00 0.196D+00 0.917D+00 - Coeff: 0.139D-04 0.726D-05-0.235D-04-0.366D-03-0.690D-03-0.223D-03 - Coeff: 0.808D-02 0.961D-02-0.165D-01-0.113D+00 0.196D+00 0.917D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.281 Goal= None Shift= 0.000 - RMSDP=1.36D-07 MaxDP=4.62D-06 DE=-8.09D-09 OVMax= 3.62D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.671209247792 Delta-E= -0.000000000616 Rises=F Damp=F - DIIS: error= 3.84D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.671209247792 IErMin=13 ErrMin= 3.84D-07 - ErrMax= 3.84D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-10 BMatP= 7.70D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.158D-04 0.589D-06 0.201D-03 0.303D-03 0.270D-03-0.511D-02 - Coeff-Com: -0.388D-02 0.106D-01 0.384D-01-0.790D-01-0.119D+00 0.250D+00 - Coeff-Com: 0.907D+00 - Coeff: -0.158D-04 0.589D-06 0.201D-03 0.303D-03 0.270D-03-0.511D-02 - Coeff: -0.388D-02 0.106D-01 0.384D-01-0.790D-01-0.119D+00 0.250D+00 - Coeff: 0.907D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.281 Goal= None Shift= 0.000 - RMSDP=5.55D-08 MaxDP=1.47D-06 DE=-6.16D-10 OVMax= 1.45D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.671209247900 Delta-E= -0.000000000109 Rises=F Damp=F - DIIS: error= 1.54D-07 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.671209247900 IErMin=14 ErrMin= 1.54D-07 - ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.18D-11 BMatP= 1.55D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.101D-05-0.789D-06-0.625D-05 0.180D-04 0.470D-04 0.218D-03 - Coeff-Com: 0.975D-04-0.353D-02 0.981D-03 0.203D-01-0.143D-01-0.158D+00 - Coeff-Com: -0.982D-01 0.125D+01 - Coeff: -0.101D-05-0.789D-06-0.625D-05 0.180D-04 0.470D-04 0.218D-03 - Coeff: 0.975D-04-0.353D-02 0.981D-03 0.203D-01-0.143D-01-0.158D+00 - Coeff: -0.982D-01 0.125D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.281 Goal= None Shift= 0.000 - RMSDP=2.60D-08 MaxDP=7.53D-07 DE=-1.09D-10 OVMax= 5.00D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.671209247919 Delta-E= -0.000000000019 Rises=F Damp=F - DIIS: error= 5.01D-08 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -230.671209247919 IErMin=15 ErrMin= 5.01D-08 - ErrMax= 5.01D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.24D-12 BMatP= 2.18D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.206D-05-0.240D-07-0.307D-04-0.429D-04-0.224D-04 0.790D-03 - Coeff-Com: 0.722D-03-0.216D-02-0.592D-02 0.142D-01 0.188D-01-0.538D-01 - Coeff-Com: -0.148D+00 0.115D+00 0.106D+01 - Coeff: 0.206D-05-0.240D-07-0.307D-04-0.429D-04-0.224D-04 0.790D-03 - Coeff: 0.722D-03-0.216D-02-0.592D-02 0.142D-01 0.188D-01-0.538D-01 - Coeff: -0.148D+00 0.115D+00 0.106D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.281 Goal= None Shift= 0.000 - RMSDP=8.27D-09 MaxDP=2.98D-07 DE=-1.88D-11 OVMax= 1.38D-06 - - SCF Done: E(UM062X) = -230.671209248 A.U. after 15 cycles - NFock= 15 Conv=0.83D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 - = 0.000000000000E+00 - KE= 2.294742013972D+02 PE=-7.944933517385D+02 EE= 2.077010182309D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7600, after 0.7500 - Leave Link 502 at Thu May 23 11:24:44 2019, MaxMem= 671088640 cpu: 139.9 elap: 21.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:24:44 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:24:44 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:24:47 2019, MaxMem= 671088640 cpu: 56.4 elap: 2.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-6.05411158D-01 3.04395655D-02 7.45494174D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000219639 0.002299052 0.000080743 - 2 8 -0.002263767 0.000403674 0.007821498 - 3 6 -0.007299735 0.003121786 0.002724070 - 4 6 0.000469265 -0.000678948 -0.000579521 - 5 1 0.008024846 -0.004619120 -0.009506800 - 6 1 -0.000539127 -0.000302525 -0.001009631 - 7 1 0.000998339 -0.000788342 0.001172151 - 8 1 -0.000532256 0.000510265 -0.000447928 - 9 1 0.000014063 0.000854679 -0.000235864 - 10 1 0.000191275 -0.000371212 0.000833844 - 11 1 0.001156736 -0.000429307 -0.000852563 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.009506800 RMS 0.003154746 - Leave Link 716 at Thu May 23 11:24:47 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.018498317 RMS 0.003112830 - Search for a local minimum. - Step number 9 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .78944D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 6 7 8 9 - DE= -1.44D-04 DEPred=-3.20D-04 R= 4.52D-01 - Trust test= 4.52D-01 RLast= 3.17D-01 DXMaxT set to 1.15D+00 - ITU= 0 -1 1 1 1 1 1 1 0 - Eigenvalues --- 0.00118 0.00395 0.00528 0.02961 0.04092 - Eigenvalues --- 0.05296 0.05533 0.05813 0.11475 0.13277 - Eigenvalues --- 0.15355 0.15924 0.16191 0.16724 0.18268 - Eigenvalues --- 0.21240 0.30600 0.32552 0.32581 0.32793 - Eigenvalues --- 0.32968 0.35321 0.51432 0.639901000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 - RFO step: Lambda=-3.28694055D-04. - NNeg= 0 NGDIIS= 6 SimSw= 2.50D-03 Rises=F DC= -1.44D-04 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.3116559677D-01 NUsed= 6 OKEnD=T EnDIS=F - InvSVX: RCond= 1.48D-05 Info= 0 Equed=N FErr= 2.97D-12 BErr= 3.56D-17 - DidBck=T Rises=F RFO-DIIS coefs: -0.31614 0.79648 0.18253 -0.61232 0.79225 - RFO-DIIS coefs: 0.15720 - Iteration 1 RMS(Cart)= 0.08436155 RMS(Int)= 0.08356294 - Iteration 2 RMS(Cart)= 0.08467027 RMS(Int)= 0.05233124 - Iteration 3 RMS(Cart)= 0.08580150 RMS(Int)= 0.02087744 - Iteration 4 RMS(Cart)= 0.05315865 RMS(Int)= 0.00222961 - Iteration 5 RMS(Cart)= 0.00256451 RMS(Int)= 0.00008111 - Iteration 6 RMS(Cart)= 0.00000651 RMS(Int)= 0.00008108 - Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008108 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 6.97D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62465 0.00224 0.01447 -0.00209 0.01237 2.63702 - R2 1.82170 0.00122 0.00278 -0.00206 0.00072 1.82243 - R3 2.19858 -0.00075 0.00000 0.00000 0.00000 2.19858 - R4 2.83898 -0.00013 -0.00208 0.00074 -0.00134 2.83764 - R5 2.58636 0.00357 0.00000 0.00000 -0.00000 2.58636 - R6 2.05129 0.00057 0.00010 -0.00286 -0.00276 2.04853 - R7 2.04988 0.00065 0.00245 -0.00070 0.00175 2.05163 - R8 2.06698 0.00066 0.00342 -0.00071 0.00270 2.06969 - R9 2.05521 0.00078 0.00439 -0.00282 0.00157 2.05678 - R10 2.05442 0.00085 0.00231 0.00106 0.00337 2.05779 - A1 1.79497 0.00035 0.00265 -0.00687 -0.00421 1.79075 - A2 1.81636 0.00125 0.00098 0.01386 0.01484 1.83119 - A3 1.86375 -0.00005 0.02039 0.00051 0.02092 1.88467 - A4 2.01595 -0.00041 0.01331 -0.00137 0.01196 2.02792 - A5 2.02965 0.00076 -0.00115 0.00226 0.00085 2.03050 - A6 1.70923 0.00107 0.04061 0.00001 0.04078 1.75001 - A7 1.82624 -0.00137 -0.07567 -0.00299 -0.07868 1.74756 - A8 1.97297 -0.00010 -0.00152 0.00083 -0.00065 1.97232 - A9 1.92276 0.00052 0.00227 0.00411 0.00638 1.92913 - A10 1.94089 0.00012 0.00963 -0.00424 0.00540 1.94629 - A11 1.95198 -0.00063 -0.00288 0.00006 -0.00282 1.94915 - A12 1.88065 -0.00043 -0.00674 -0.00193 -0.00866 1.87200 - A13 1.87099 0.00023 0.00011 0.00206 0.00216 1.87316 - A14 1.89378 0.00020 -0.00298 0.00004 -0.00294 1.89084 - A15 2.57727 0.01850 -0.00000 0.00000 0.00000 2.57727 - D1 -1.73931 -0.00142 -0.03894 -0.00343 -0.04236 -1.78167 - D2 1.20516 0.00110 0.72242 0.00035 0.72277 1.92793 - D3 3.06044 0.00070 0.06871 -0.00132 0.06736 3.12781 - D4 0.97651 0.00082 0.06944 0.00112 0.07054 1.04705 - D5 -1.14379 0.00093 0.06849 0.00402 0.07249 -1.07130 - D6 1.18118 -0.00037 -0.00063 -0.00100 -0.00158 1.17960 - D7 -0.90275 -0.00025 0.00010 0.00144 0.00159 -0.90116 - D8 -3.02305 -0.00014 -0.00085 0.00434 0.00354 -3.01951 - D9 -1.19258 -0.00063 -0.01278 -0.00342 -0.01622 -1.20881 - D10 3.00667 -0.00050 -0.01205 -0.00098 -0.01305 2.99362 - D11 0.88637 -0.00040 -0.01299 0.00193 -0.01110 0.87528 - D12 -2.64593 0.00053 -0.19009 0.00272 -0.18716 -2.83308 - D13 -0.55600 0.00052 -0.14869 0.00138 -0.14722 -0.70322 - D14 1.47579 0.00041 -0.15838 0.00143 -0.15726 1.31854 - Item Value Threshold Converged? - Maximum Force 0.002238 0.002500 YES - RMS Force 0.000789 0.001667 YES - Maximum Displacement 0.696697 0.010000 NO - RMS Displacement 0.254110 0.006667 NO - Predicted change in Energy=-8.181789D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:24:47 2019, MaxMem= 671088640 cpu: 6.7 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.414093 0.790031 0.178961 - 2 8 0 1.919270 -0.504122 0.345096 - 3 6 0 -0.423026 -0.602560 -0.304223 - 4 6 0 -1.454415 0.309723 0.294789 - 5 1 0 0.761984 -0.384637 0.344965 - 6 1 0 -0.127203 -0.385834 -1.324345 - 7 1 0 -0.551376 -1.664077 -0.116073 - 8 1 0 -2.419825 0.179128 -0.205672 - 9 1 0 -1.173391 1.355616 0.186387 - 10 1 0 -1.607355 0.104001 1.353121 - 11 1 0 2.661343 0.802731 -0.753105 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.395451 0.000000 - 3 C 3.197190 2.432623 0.000000 - 4 C 3.899932 3.470825 1.501612 0.000000 - 5 H 2.033929 1.163438 1.368643 2.323161 0.000000 - 6 H 3.178172 2.643687 1.084035 2.206101 1.891363 - 7 H 3.860531 2.768080 1.085676 2.209111 1.890619 - 8 H 4.887526 4.426954 2.146615 1.095232 3.277948 - 9 H 3.631802 3.612252 2.153648 1.088401 2.607547 - 10 H 4.245154 3.717931 2.156073 1.088935 2.620860 - 11 H 0.964387 1.861339 3.419015 4.275582 2.494627 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.809350 0.000000 - 8 H 2.612800 2.626125 0.000000 - 9 H 2.531693 3.097891 1.758247 0.000000 - 10 H 3.098324 2.529767 1.759428 1.765257 0.000000 - 11 H 3.084638 4.100307 5.148478 3.986667 4.811049 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.72D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.874502 -0.620124 0.063344 - 2 8 0 1.277204 0.580036 -0.324126 - 3 6 0 -1.075867 0.590121 0.292809 - 4 6 0 -2.017962 -0.494983 -0.142903 - 5 1 0 0.133933 0.365092 -0.306299 - 6 1 0 -0.780450 0.576972 1.335732 - 7 1 0 -1.288383 1.589084 -0.075431 - 8 1 0 -2.999203 -0.362602 0.325257 - 9 1 0 -1.653259 -1.479375 0.144468 - 10 1 0 -2.169449 -0.487117 -1.221220 - 11 1 0 2.106133 -0.452170 0.984311 - --------------------------------------------------------------------- - Rotational constants (GHZ): 15.8399822 2.8844889 2.6295368 - Leave Link 202 at Thu May 23 11:24:47 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 125.0012529158 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:24:47 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.12D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:24:48 2019, MaxMem= 671088640 cpu: 4.2 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:24:48 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.995172 0.097348 0.006934 -0.010425 Ang= 11.27 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7604 S= 0.5052 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.614092107135 - Leave Link 401 at Thu May 23 11:24:48 2019, MaxMem= 671088640 cpu: 10.1 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.574348120985 - DIIS: error= 1.35D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.574348120985 IErMin= 1 ErrMin= 1.35D-02 - ErrMax= 1.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-01 BMatP= 2.55D-01 - IDIUse=3 WtCom= 8.65D-01 WtEn= 1.35D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.92D-03 MaxDP=5.29D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 1 IDiag 1: - E= -230.514010865067 Delta-E= 0.060337255917 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 3.02D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.574348120985 IErMin= 1 ErrMin= 1.35D-02 - ErrMax= 3.02D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.15D-01 BMatP= 2.55D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.744D+00 0.256D+00 - Coeff: 0.744D+00 0.256D+00 - Gap= 0.390 Goal= None Shift= 0.000 - Gap= 0.284 Goal= None Shift= 0.000 - RMSDP=1.18D-03 MaxDP=2.08D-02 DE= 6.03D-02 OVMax= 2.34D-01 - - Cycle 3 Pass 1 IDiag 1: - E= -230.658972158384 Delta-E= -0.144961293317 Rises=F Damp=F - DIIS: error= 1.03D-02 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.658972158384 IErMin= 3 ErrMin= 1.03D-02 - ErrMax= 1.03D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.90D-02 BMatP= 2.55D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.517D-01 0.172D+00 0.879D+00 - Coeff: -0.517D-01 0.172D+00 0.879D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.267 Goal= None Shift= 0.000 - RMSDP=3.81D-04 MaxDP=8.78D-03 DE=-1.45D-01 OVMax= 3.56D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -230.669336767368 Delta-E= -0.010364608984 Rises=F Damp=F - DIIS: error= 2.18D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.669336767368 IErMin= 4 ErrMin= 2.18D-03 - ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.33D-03 BMatP= 3.90D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.391D-01 0.428D-01 0.332D+00 0.664D+00 - Coeff: -0.391D-01 0.428D-01 0.332D+00 0.664D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=1.23D-04 MaxDP=3.89D-03 DE=-1.04D-02 OVMax= 1.55D-02 - - Cycle 5 Pass 1 IDiag 1: - E= -230.670192931735 Delta-E= -0.000856164367 Rises=F Damp=F - DIIS: error= 1.11D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.670192931735 IErMin= 5 ErrMin= 1.11D-03 - ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D-03 BMatP= 5.33D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.127D-01-0.563D-02 0.437D-01 0.392D+00 0.583D+00 - Coeff: -0.127D-01-0.563D-02 0.437D-01 0.392D+00 0.583D+00 - Gap= 0.346 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=5.79D-05 MaxDP=2.31D-03 DE=-8.56D-04 OVMax= 6.59D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.670581244560 Delta-E= -0.000388312826 Rises=F Damp=F - DIIS: error= 2.80D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.670581244560 IErMin= 6 ErrMin= 2.80D-04 - ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.31D-05 BMatP= 1.94D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.181D-02-0.388D-02-0.365D-01-0.407D-01 0.440D-01 0.104D+01 - Coeff: 0.181D-02-0.388D-02-0.365D-01-0.407D-01 0.440D-01 0.104D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=3.32D-05 MaxDP=7.50D-04 DE=-3.88D-04 OVMax= 7.02D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.670636660762 Delta-E= -0.000055416202 Rises=F Damp=F - DIIS: error= 1.21D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.670636660762 IErMin= 7 ErrMin= 1.21D-04 - ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-05 BMatP= 6.31D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.190D-02 0.731D-03-0.682D-02-0.533D-01-0.832D-01-0.102D-01 - Coeff-Com: 0.115D+01 - Coeff: 0.190D-02 0.731D-03-0.682D-02-0.533D-01-0.832D-01-0.102D-01 - Coeff: 0.115D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=2.11D-05 MaxDP=7.08D-04 DE=-5.54D-05 OVMax= 5.66D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.670653646560 Delta-E= -0.000016985798 Rises=F Damp=F - DIIS: error= 7.22D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.670653646560 IErMin= 8 ErrMin= 7.22D-05 - ErrMax= 7.22D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.39D-06 BMatP= 1.02D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.100D-04 0.600D-03 0.477D-02 0.416D-02-0.145D-01-0.185D+00 - Coeff-Com: 0.140D+00 0.105D+01 - Coeff: -0.100D-04 0.600D-03 0.477D-02 0.416D-02-0.145D-01-0.185D+00 - Coeff: 0.140D+00 0.105D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.15D-05 MaxDP=4.42D-04 DE=-1.70D-05 OVMax= 2.63D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.670658332665 Delta-E= -0.000004686104 Rises=F Damp=F - DIIS: error= 5.23D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.670658332665 IErMin= 9 ErrMin= 5.23D-05 - ErrMax= 5.23D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-06 BMatP= 3.39D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.646D-03-0.935D-04 0.476D-02 0.245D-01 0.264D-01-0.830D-01 - Coeff-Com: -0.369D+00 0.530D+00 0.868D+00 - Coeff: -0.646D-03-0.935D-04 0.476D-02 0.245D-01 0.264D-01-0.830D-01 - Coeff: -0.369D+00 0.530D+00 0.868D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=7.33D-06 MaxDP=3.32D-04 DE=-4.69D-06 OVMax= 2.05D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.670660051057 Delta-E= -0.000001718392 Rises=F Damp=F - DIIS: error= 1.91D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.670660051057 IErMin=10 ErrMin= 1.91D-05 - ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D-07 BMatP= 1.39D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.948D-04-0.686D-04-0.706D-03 0.348D-03 0.200D-02 0.375D-01 - Coeff-Com: -0.467D-01-0.226D+00 0.230D-01 0.121D+01 - Coeff: -0.948D-04-0.686D-04-0.706D-03 0.348D-03 0.200D-02 0.375D-01 - Coeff: -0.467D-01-0.226D+00 0.230D-01 0.121D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=4.07D-06 MaxDP=1.86D-04 DE=-1.72D-06 OVMax= 9.42D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.670660424888 Delta-E= -0.000000373831 Rises=F Damp=F - DIIS: error= 7.12D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.670660424888 IErMin=11 ErrMin= 7.12D-06 - ErrMax= 7.12D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.13D-08 BMatP= 1.95D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.867D-04-0.190D-04-0.117D-02-0.426D-02-0.415D-02 0.277D-01 - Coeff-Com: 0.505D-01-0.162D+00-0.140D+00 0.305D+00 0.929D+00 - Coeff: 0.867D-04-0.190D-04-0.117D-02-0.426D-02-0.415D-02 0.277D-01 - Coeff: 0.505D-01-0.162D+00-0.140D+00 0.305D+00 0.929D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.30D-06 MaxDP=5.91D-05 DE=-3.74D-07 OVMax= 3.14D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.670660465533 Delta-E= -0.000000040645 Rises=F Damp=F - DIIS: error= 2.18D-06 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.670660465533 IErMin=12 ErrMin= 2.18D-06 - ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.72D-09 BMatP= 3.13D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.209D-04 0.117D-04-0.137D-03-0.849D-03-0.104D-02 0.675D-03 - Coeff-Com: 0.148D-01-0.173D-02-0.305D-01-0.109D+00 0.219D+00 0.909D+00 - Coeff: 0.209D-04 0.117D-04-0.137D-03-0.849D-03-0.104D-02 0.675D-03 - Coeff: 0.148D-01-0.173D-02-0.305D-01-0.109D+00 0.219D+00 0.909D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=3.65D-07 MaxDP=1.36D-05 DE=-4.06D-08 OVMax= 9.64D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.670660469611 Delta-E= -0.000000004077 Rises=F Damp=F - DIIS: error= 7.54D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.670660469611 IErMin=13 ErrMin= 7.54D-07 - ErrMax= 7.54D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.13D-10 BMatP= 4.72D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.120D-04 0.235D-05 0.202D-03 0.697D-03 0.684D-03-0.528D-02 - Coeff-Com: -0.838D-02 0.332D-01 0.208D-01-0.703D-01-0.158D+00 0.107D+00 - Coeff-Com: 0.108D+01 - Coeff: -0.120D-04 0.235D-05 0.202D-03 0.697D-03 0.684D-03-0.528D-02 - Coeff: -0.838D-02 0.332D-01 0.208D-01-0.703D-01-0.158D+00 0.107D+00 - Coeff: 0.108D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.54D-07 MaxDP=4.03D-06 DE=-4.08D-09 OVMax= 3.87D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.670660470299 Delta-E= -0.000000000688 Rises=F Damp=F - DIIS: error= 2.48D-07 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.670660470299 IErMin=14 ErrMin= 2.48D-07 - ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.69D-11 BMatP= 7.13D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.200D-05-0.898D-06 0.121D-04 0.520D-04 0.926D-04 0.875D-04 - Coeff-Com: -0.129D-02-0.278D-03-0.990D-03 0.240D-01-0.247D-01-0.115D+00 - Coeff-Com: -0.870D-01 0.121D+01 - Coeff: -0.200D-05-0.898D-06 0.121D-04 0.520D-04 0.926D-04 0.875D-04 - Coeff: -0.129D-02-0.278D-03-0.990D-03 0.240D-01-0.247D-01-0.115D+00 - Coeff: -0.870D-01 0.121D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=5.28D-08 MaxDP=1.70D-06 DE=-6.88D-10 OVMax= 9.29D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.670660470388 Delta-E= -0.000000000089 Rises=F Damp=F - DIIS: error= 9.20D-08 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -230.670660470388 IErMin=15 ErrMin= 9.20D-08 - ErrMax= 9.20D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.29D-12 BMatP= 9.69D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.103D-05-0.243D-06-0.233D-04-0.846D-04-0.683D-04 0.690D-03 - Coeff-Com: 0.968D-03-0.433D-02-0.329D-02 0.132D-01 0.173D-01-0.301D-01 - Coeff-Com: -0.152D+00 0.153D+00 0.101D+01 - Coeff: 0.103D-05-0.243D-06-0.233D-04-0.846D-04-0.683D-04 0.690D-03 - Coeff: 0.968D-03-0.433D-02-0.329D-02 0.132D-01 0.173D-01-0.301D-01 - Coeff: -0.152D+00 0.153D+00 0.101D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.52D-08 MaxDP=5.12D-07 DE=-8.90D-11 OVMax= 2.11D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.670660470393 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 2.51D-08 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -230.670660470393 IErMin=16 ErrMin= 2.51D-08 - ErrMax= 2.51D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.69D-13 BMatP= 9.29D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.114D-06 0.287D-07 0.321D-06-0.148D-05-0.256D-05-0.534D-04 - Coeff-Com: 0.850D-04 0.203D-03 0.317D-03-0.298D-02 0.158D-02 0.106D-01 - Coeff-Com: 0.172D-01-0.114D+00-0.731D-01 0.116D+01 - Coeff: 0.114D-06 0.287D-07 0.321D-06-0.148D-05-0.256D-05-0.534D-04 - Coeff: 0.850D-04 0.203D-03 0.317D-03-0.298D-02 0.158D-02 0.106D-01 - Coeff: 0.172D-01-0.114D+00-0.731D-01 0.116D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=4.33D-09 MaxDP=1.55D-07 DE=-4.43D-12 OVMax= 7.24D-07 - - SCF Done: E(UM062X) = -230.670660470 A.U. after 16 cycles - NFock= 16 Conv=0.43D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7601 S= 0.5050 - = 0.000000000000E+00 - KE= 2.294588762023D+02 PE=-7.912262482515D+02 EE= 2.060954586630D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7601, after 0.7501 - Leave Link 502 at Thu May 23 11:25:07 2019, MaxMem= 671088640 cpu: 140.2 elap: 18.7 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:25:07 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:25:07 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:25:10 2019, MaxMem= 671088640 cpu: 53.8 elap: 2.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-6.31021996D-01-4.22314871D-02 7.19282061D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.002353884 -0.000507381 -0.000371355 - 2 8 0.000039457 0.003070467 0.007485733 - 3 6 -0.005939799 0.003538161 0.003402303 - 4 6 -0.000400308 -0.000041740 -0.000126878 - 5 1 0.007417326 -0.005968130 -0.008894020 - 6 1 -0.000566721 -0.000321611 -0.000976387 - 7 1 0.000546627 -0.000165802 -0.000144692 - 8 1 0.000259594 -0.000089430 0.000107094 - 9 1 0.000487512 0.000419630 -0.000006385 - 10 1 0.000211239 -0.000084153 -0.000146978 - 11 1 0.000298958 0.000149990 -0.000328434 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.008894020 RMS 0.003031216 - Leave Link 716 at Thu May 23 11:25:10 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.017318817 RMS 0.002987447 - Search for a local minimum. - Step number 10 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .95776D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 5 6 7 9 10 - DE= 5.49D-04 DEPred=-8.18D-04 R=-6.71D-01 - Trust test=-6.71D-01 RLast= 7.94D-01 DXMaxT set to 5.76D-01 - ITU= -1 0 -1 1 1 1 1 1 1 0 - Eigenvalues --- 0.00075 0.00234 0.00480 0.00538 0.03987 - Eigenvalues --- 0.04466 0.05488 0.05695 0.10482 0.12051 - Eigenvalues --- 0.13292 0.15502 0.16140 0.16332 0.16585 - Eigenvalues --- 0.22109 0.30604 0.31337 0.32577 0.32612 - Eigenvalues --- 0.33226 0.34126 0.48410 0.621061000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 - RFO step: Lambda=-1.56286643D-03. - NNeg= 0 NGDIIS= 7 SimSw= 2.50D-03 Rises=T DC= 5.49D-04 SmlDif= 1.00D-05 - NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.1003908892D+00 NUsed= 7 OKEnD=T EnDIS=T - InvSVX: RCond= 1.06D-05 Info= 0 Equed=N FErr= 1.45D-11 BErr= 6.27D-17 - EnCoef did 100 forward-backward iterations - IWarn = 2 - Energies = -230.669672104 -230.670359025 -230.670995485 -230.671219638 -230.671064850 - Energies = -230.671209248 -230.670660470 - Point number 1 has energy -0.2306696721D+03 and has been removed - EnCoef did 100 forward-backward iterations - IWarn = 2 - Energies = -230.670359025 -230.670995485 -230.671219638 -230.671064850 -230.671209248 - Energies = -230.670660470 - Point number 1 has energy -0.2306703590D+03 and has been removed - EnCoef did 100 forward-backward iterations - IWarn = 2 - Energies = -230.670995485 -230.671219638 -230.671064850 -230.671209248 -230.670660470 - Point number 1 has energy -0.2306709955D+03 and has been removed - EnCoef did 3 forward-backward iterations - IWarn = 0 - DidBck=T Rises=T En-DIIS coefs: 0.42684 0.03714 0.53602 0.00000 0.00000 - En-DIIS coefs: 0.00000 0.00000 - Iteration 1 RMS(Cart)= 0.06816408 RMS(Int)= 0.04535732 - Iteration 2 RMS(Cart)= 0.08330791 RMS(Int)= 0.01494698 - Iteration 3 RMS(Cart)= 0.03868252 RMS(Int)= 0.00112423 - Iteration 4 RMS(Cart)= 0.00123553 RMS(Int)= 0.00001169 - Iteration 5 RMS(Cart)= 0.00000168 RMS(Int)= 0.00001167 - Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001167 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.63D-01 DCOld= 1.00D+10 DXMaxT= 5.76D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63702 -0.00098 -0.00323 -0.00392 -0.00715 2.62987 - R2 1.82243 0.00037 0.00005 -0.00264 -0.00258 1.81984 - R3 2.19858 -0.00228 -0.00000 0.00000 0.00000 2.19858 - R4 2.83764 -0.00032 -0.00015 0.00138 0.00122 2.83886 - R5 2.58636 0.00315 -0.00000 0.00000 0.00000 2.58636 - R6 2.04853 0.00073 0.00195 -0.00252 -0.00057 2.04795 - R7 2.05163 0.00005 0.00005 -0.00133 -0.00128 2.05035 - R8 2.06969 -0.00028 -0.00102 -0.00137 -0.00239 2.06729 - R9 2.05678 0.00052 0.00035 -0.00288 -0.00253 2.05425 - R10 2.05779 -0.00013 -0.00102 0.00006 -0.00097 2.05682 - A1 1.79075 0.00041 -0.00062 -0.00345 -0.00407 1.78669 - A2 1.83119 -0.00480 -0.01065 0.00526 -0.00539 1.82580 - A3 1.88467 -0.00150 -0.01269 -0.00048 -0.01319 1.87148 - A4 2.02792 -0.00016 -0.00375 -0.00261 -0.00636 2.02155 - A5 2.03050 0.00080 0.00255 0.00086 0.00337 2.03387 - A6 1.75001 0.00118 -0.00977 -0.00632 -0.01609 1.73392 - A7 1.74756 0.00010 0.02190 0.01078 0.03266 1.78021 - A8 1.97232 -0.00045 0.00202 -0.00106 0.00099 1.97331 - A9 1.92913 0.00007 -0.00116 0.00226 0.00110 1.93023 - A10 1.94629 -0.00031 -0.00315 -0.00444 -0.00760 1.93869 - A11 1.94915 -0.00034 0.00069 0.00102 0.00171 1.95087 - A12 1.87200 0.00026 0.00305 -0.00047 0.00258 1.87458 - A13 1.87316 0.00015 -0.00121 0.00226 0.00105 1.87420 - A14 1.89084 0.00020 0.00199 -0.00049 0.00150 1.89234 - A15 2.57727 0.01732 -0.00000 0.00000 -0.00000 2.57727 - D1 -1.78167 -0.00026 -0.03191 0.03927 0.00736 -1.77431 - D2 1.92793 -0.00150 -0.52190 0.04073 -0.48117 1.44675 - D3 3.12781 0.00029 -0.02020 -0.01270 -0.03291 3.09490 - D4 1.04705 0.00012 -0.02122 -0.01072 -0.03194 1.01511 - D5 -1.07130 0.00031 -0.02204 -0.00768 -0.02972 -1.10102 - D6 1.17960 -0.00010 0.00182 -0.00313 -0.00132 1.17828 - D7 -0.90116 -0.00028 0.00080 -0.00115 -0.00035 -0.90151 - D8 -3.01951 -0.00008 -0.00003 0.00189 0.00186 -3.01765 - D9 -1.20881 -0.00014 -0.00007 0.00083 0.00076 -1.20804 - D10 2.99362 -0.00032 -0.00109 0.00281 0.00173 2.99535 - D11 0.87528 -0.00012 -0.00191 0.00585 0.00394 0.87922 - D12 -2.83308 0.00020 0.03816 0.07576 0.11395 -2.71913 - D13 -0.70322 -0.00003 0.02440 0.06947 0.09389 -0.60933 - D14 1.31854 -0.00013 0.02987 0.06965 0.09948 1.41801 - Item Value Threshold Converged? - Maximum Force 0.004804 0.002500 NO - RMS Force 0.000958 0.001667 YES - Maximum Displacement 0.463439 0.010000 NO - RMS Displacement 0.168154 0.006667 NO - Predicted change in Energy=-2.975389D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:25:10 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.323854 0.813488 -0.017583 - 2 8 0 1.912805 -0.398629 0.528810 - 3 6 0 -0.374013 -0.561080 -0.284656 - 4 6 0 -1.459195 0.291898 0.308298 - 5 1 0 0.751247 -0.368119 0.470155 - 6 1 0 0.003877 -0.241581 -1.248810 - 7 1 0 -0.510054 -1.635336 -0.216216 - 8 1 0 -2.375678 0.215459 -0.284133 - 9 1 0 -1.168573 1.339275 0.324024 - 10 1 0 -1.702479 -0.012863 1.324467 - 11 1 0 2.598307 0.557489 -0.904457 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.391666 0.000000 - 3 C 3.039613 2.432623 0.000000 - 4 C 3.832716 3.449034 1.502260 0.000000 - 5 H 2.026617 1.163438 1.368643 2.312547 0.000000 - 6 H 2.830439 2.613160 1.083731 2.202218 1.878673 - 7 H 3.750631 2.820418 1.084997 2.211383 1.915157 - 8 H 4.744922 4.407842 2.147015 1.093965 3.269124 - 9 H 3.548266 3.543606 2.147828 1.087064 2.573375 - 10 H 4.323807 3.721849 2.157461 1.088422 2.622371 - 11 H 0.963019 1.854273 3.235744 4.243187 2.481520 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.809124 0.000000 - 8 H 2.608019 2.628803 0.000000 - 9 H 2.519434 3.094159 1.757817 0.000000 - 10 H 3.096080 2.535350 1.758670 1.764715 0.000000 - 11 H 2.736451 3.865756 5.024173 4.038532 4.877516 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.70D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.798637 -0.618380 0.105178 - 2 8 0 1.282643 0.563536 -0.417851 - 3 6 0 -1.006581 0.513440 0.403489 - 4 6 0 -2.016484 -0.418971 -0.202723 - 5 1 0 0.128261 0.431956 -0.357221 - 6 1 0 -0.598936 0.210213 1.360751 - 7 1 0 -1.234911 1.573039 0.355182 - 8 1 0 -2.933901 -0.432605 0.393028 - 9 1 0 -1.636781 -1.436940 -0.238410 - 10 1 0 -2.288951 -0.117876 -1.212558 - 11 1 0 2.053365 -0.355856 0.996021 - --------------------------------------------------------------------- - Rotational constants (GHZ): 15.9146099 2.9493777 2.7637561 - Leave Link 202 at Thu May 23 11:25:10 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 126.0157591459 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:25:10 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.09D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:25:11 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:25:11 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.998563 -0.052896 -0.004471 0.007290 Ang= -6.14 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.613604853378 - Leave Link 401 at Thu May 23 11:25:11 2019, MaxMem= 671088640 cpu: 8.9 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.629924612846 - DIIS: error= 9.08D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.629924612846 IErMin= 1 ErrMin= 9.08D-03 - ErrMax= 9.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-01 BMatP= 1.11D-01 - IDIUse=3 WtCom= 9.09D-01 WtEn= 9.08D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.810 Goal= None Shift= 0.000 - Gap= 0.832 Goal= None Shift= 0.000 - GapD= 0.810 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=6.96D-04 MaxDP=1.42D-02 OVMax= 5.88D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.668298393959 Delta-E= -0.038373781113 Rises=F Damp=F - DIIS: error= 1.88D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.668298393959 IErMin= 2 ErrMin= 1.88D-03 - ErrMax= 1.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-03 BMatP= 1.11D-01 - IDIUse=3 WtCom= 9.81D-01 WtEn= 1.88D-02 - Coeff-Com: -0.129D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.127D+00 0.113D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=2.37D-04 MaxDP=7.24D-03 DE=-3.84D-02 OVMax= 2.54D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.670582543801 Delta-E= -0.002284149842 Rises=F Damp=F - DIIS: error= 1.41D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.670582543801 IErMin= 3 ErrMin= 1.41D-03 - ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-03 BMatP= 4.96D-03 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02 - Coeff-Com: -0.884D-01 0.569D+00 0.520D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.871D-01 0.561D+00 0.526D+00 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=8.54D-05 MaxDP=2.95D-03 DE=-2.28D-03 OVMax= 8.83D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.671185363782 Delta-E= -0.000602819981 Rises=F Damp=F - DIIS: error= 6.22D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.671185363782 IErMin= 4 ErrMin= 6.22D-04 - ErrMax= 6.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-04 BMatP= 3.38D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.22D-03 - Coeff-Com: 0.741D-02-0.138D+00 0.198D+00 0.932D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.737D-02-0.137D+00 0.197D+00 0.933D+00 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=5.02D-05 MaxDP=1.60D-03 DE=-6.03D-04 OVMax= 8.11D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.671315547644 Delta-E= -0.000130183861 Rises=F Damp=F - DIIS: error= 1.64D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.671315547644 IErMin= 5 ErrMin= 1.64D-04 - ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-05 BMatP= 3.80D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 - Coeff-Com: 0.977D-02-0.103D+00 0.402D-01 0.386D+00 0.667D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.975D-02-0.103D+00 0.402D-01 0.385D+00 0.668D+00 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.52D-05 MaxDP=4.01D-04 DE=-1.30D-04 OVMax= 3.10D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.671332286829 Delta-E= -0.000016739186 Rises=F Damp=F - DIIS: error= 7.86D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.671332286829 IErMin= 6 ErrMin= 7.86D-05 - ErrMax= 7.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-06 BMatP= 4.07D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.999D-03 0.251D-01-0.414D-01-0.187D+00 0.317D-01 0.117D+01 - Coeff: -0.999D-03 0.251D-01-0.414D-01-0.187D+00 0.317D-01 0.117D+01 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.45D-05 MaxDP=4.81D-04 DE=-1.67D-05 OVMax= 3.19D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.671340337234 Delta-E= -0.000008050404 Rises=F Damp=F - DIIS: error= 5.43D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.671340337234 IErMin= 7 ErrMin= 5.43D-05 - ErrMax= 5.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-06 BMatP= 5.78D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.213D-02 0.280D-01-0.207D-01-0.137D+00-0.133D+00 0.446D+00 - Coeff-Com: 0.819D+00 - Coeff: -0.213D-02 0.280D-01-0.207D-01-0.137D+00-0.133D+00 0.446D+00 - Coeff: 0.819D+00 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=6.95D-06 MaxDP=2.44D-04 DE=-8.05D-06 OVMax= 1.78D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.671342546884 Delta-E= -0.000002209650 Rises=F Damp=F - DIIS: error= 3.28D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.671342546884 IErMin= 8 ErrMin= 3.28D-05 - ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 2.02D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.216D-03-0.146D-02 0.990D-02 0.314D-01-0.509D-01-0.291D+00 - Coeff-Com: 0.176D+00 0.113D+01 - Coeff: -0.216D-03-0.146D-02 0.990D-02 0.314D-01-0.509D-01-0.291D+00 - Coeff: 0.176D+00 0.113D+01 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=5.79D-06 MaxDP=2.42D-04 DE=-2.21D-06 OVMax= 1.39D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.671343512615 Delta-E= -0.000000965731 Rises=F Damp=F - DIIS: error= 1.11D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.671343512615 IErMin= 9 ErrMin= 1.11D-05 - ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-08 BMatP= 5.00D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.474D-03-0.689D-02 0.663D-02 0.335D-01 0.269D-01-0.140D+00 - Coeff-Com: -0.224D+00 0.122D+00 0.118D+01 - Coeff: 0.474D-03-0.689D-02 0.663D-02 0.335D-01 0.269D-01-0.140D+00 - Coeff: -0.224D+00 0.122D+00 0.118D+01 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=3.25D-06 MaxDP=1.38D-04 DE=-9.66D-07 OVMax= 7.67D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.671343705643 Delta-E= -0.000000193028 Rises=F Damp=F - DIIS: error= 3.27D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.671343705643 IErMin=10 ErrMin= 3.27D-06 - ErrMax= 3.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-09 BMatP= 9.82D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.275D-04 0.854D-03-0.156D-02-0.825D-02 0.581D-02 0.537D-01 - Coeff-Com: -0.125D-01-0.144D+00-0.832D-01 0.119D+01 - Coeff: -0.275D-04 0.854D-03-0.156D-02-0.825D-02 0.581D-02 0.537D-01 - Coeff: -0.125D-01-0.144D+00-0.832D-01 0.119D+01 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=6.59D-07 MaxDP=2.78D-05 DE=-1.93D-07 OVMax= 1.60D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.671343715037 Delta-E= -0.000000009395 Rises=F Damp=F - DIIS: error= 6.62D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.671343715037 IErMin=11 ErrMin= 6.62D-07 - ErrMax= 6.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-10 BMatP= 7.04D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.447D-04 0.675D-03-0.557D-03-0.337D-02-0.277D-02 0.173D-01 - Coeff-Com: 0.120D-01-0.133D-01-0.105D+00 0.623D-01 0.103D+01 - Coeff: -0.447D-04 0.675D-03-0.557D-03-0.337D-02-0.277D-02 0.173D-01 - Coeff: 0.120D-01-0.133D-01-0.105D+00 0.623D-01 0.103D+01 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.52D-07 MaxDP=4.85D-06 DE=-9.39D-09 OVMax= 3.19D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.671343715669 Delta-E= -0.000000000631 Rises=F Damp=F - DIIS: error= 3.15D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.671343715669 IErMin=12 ErrMin= 3.15D-07 - ErrMax= 3.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 6.71D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.663D-05-0.150D-03 0.270D-03 0.112D-02-0.819D-03-0.688D-02 - Coeff-Com: -0.824D-03 0.212D-01 0.112D-01-0.134D+00-0.793D-01 0.119D+01 - Coeff: 0.663D-05-0.150D-03 0.270D-03 0.112D-02-0.819D-03-0.688D-02 - Coeff: -0.824D-03 0.212D-01 0.112D-01-0.134D+00-0.793D-01 0.119D+01 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=6.42D-08 MaxDP=1.45D-06 DE=-6.31D-10 OVMax= 1.14D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.671343715773 Delta-E= -0.000000000104 Rises=F Damp=F - DIIS: error= 1.06D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.671343715773 IErMin=13 ErrMin= 1.06D-07 - ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 1.06D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.571D-05-0.895D-04 0.845D-04 0.429D-03 0.335D-03-0.232D-02 - Coeff-Com: -0.136D-02 0.354D-02 0.952D-02-0.559D-02-0.147D+00-0.348D-02 - Coeff-Com: 0.115D+01 - Coeff: 0.571D-05-0.895D-04 0.845D-04 0.429D-03 0.335D-03-0.232D-02 - Coeff: -0.136D-02 0.354D-02 0.952D-02-0.559D-02-0.147D+00-0.348D-02 - Coeff: 0.115D+01 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=2.67D-08 MaxDP=6.29D-07 DE=-1.04D-10 OVMax= 3.86D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.671343715790 Delta-E= -0.000000000017 Rises=F Damp=F - DIIS: error= 5.73D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.671343715790 IErMin=14 ErrMin= 5.73D-08 - ErrMax= 5.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-12 BMatP= 1.48D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.736D-06-0.369D-05-0.147D-04-0.464D-04 0.236D-03 0.410D-03 - Coeff-Com: -0.367D-03-0.210D-02 0.371D-03 0.233D-01-0.332D-01-0.204D+00 - Coeff-Com: 0.393D+00 0.822D+00 - Coeff: 0.736D-06-0.369D-05-0.147D-04-0.464D-04 0.236D-03 0.410D-03 - Coeff: -0.367D-03-0.210D-02 0.371D-03 0.233D-01-0.332D-01-0.204D+00 - Coeff: 0.393D+00 0.822D+00 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=7.78D-09 MaxDP=1.87D-07 DE=-1.73D-11 OVMax= 1.01D-06 - - SCF Done: E(UM062X) = -230.671343716 A.U. after 14 cycles - NFock= 14 Conv=0.78D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 - = 0.000000000000E+00 - KE= 2.294695926760D+02 PE=-7.932396491823D+02 EE= 2.070829536445D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7600, after 0.7500 - Leave Link 502 at Thu May 23 11:25:29 2019, MaxMem= 671088640 cpu: 126.1 elap: 17.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:25:29 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:25:29 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:25:32 2019, MaxMem= 671088640 cpu: 55.7 elap: 2.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-6.05442044D-01 3.08059670D-02 7.32716464D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001826750 0.000472951 0.000757454 - 2 8 -0.001387158 0.001201115 0.008520102 - 3 6 -0.006707600 0.002602674 0.003887403 - 4 6 0.000494780 -0.000520320 -0.000215424 - 5 1 0.007959952 -0.004075756 -0.009877554 - 6 1 -0.000044299 0.000052158 -0.001311549 - 7 1 0.000306354 -0.000544236 -0.000016450 - 8 1 -0.000130557 -0.000199735 -0.000148951 - 9 1 0.000178943 0.001254816 0.000116889 - 10 1 0.000029600 -0.000424025 0.000245932 - 11 1 0.001126736 0.000180358 -0.001957851 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.009877554 RMS 0.003182636 - Leave Link 716 at Thu May 23 11:25:32 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.016740971 RMS 0.002840288 - Search for a local minimum. - Step number 11 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .77604D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 6 7 8 9 10 - 11 - DE= -6.83D-04 DEPred=-2.98D-04 R= 2.30D+00 - TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 9.6810D-01 1.5532D+00 - Trust test= 2.30D+00 RLast= 5.18D-01 DXMaxT set to 9.68D-01 - ITU= 1 -1 0 -1 1 1 1 1 1 1 0 - Eigenvalues --- 0.00042 0.00130 0.00519 0.01842 0.02921 - Eigenvalues --- 0.04189 0.05362 0.05692 0.08568 0.11814 - Eigenvalues --- 0.14342 0.15458 0.16110 0.16264 0.16343 - Eigenvalues --- 0.21707 0.30580 0.31531 0.32562 0.32639 - Eigenvalues --- 0.32993 0.34540 0.50253 0.624601000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 - RFO step: Lambda=-7.53235451D-04. - NNeg= 0 NGDIIS= 8 SimSw= 2.50D-03 Rises=F DC= -6.83D-04 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.8984927269D-01 NUsed= 8 OKEnD=T EnDIS=F - InvSVX: RCond= 9.54D-06 Info= 0 Equed=N FErr= 1.89D-11 BErr= 7.82D-17 - DidBck=F Rises=F RFO-DIIS coefs: 1.18945 -0.32061 -0.67189 1.03205 -0.48513 - RFO-DIIS coefs: -0.39551 0.49053 0.16111 - Iteration 1 RMS(Cart)= 0.05556116 RMS(Int)= 0.00268928 - Iteration 2 RMS(Cart)= 0.00319622 RMS(Int)= 0.00009356 - Iteration 3 RMS(Cart)= 0.00001263 RMS(Int)= 0.00009344 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009344 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.80D-01 DCOld= 1.00D+10 DXMaxT= 9.68D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62987 0.00081 0.00294 0.00057 0.00351 2.63338 - R2 1.81984 0.00210 0.00144 0.00174 0.00318 1.82302 - R3 2.19858 -0.00176 0.00000 0.00000 0.00000 2.19858 - R4 2.83886 -0.00034 -0.00073 0.00020 -0.00053 2.83833 - R5 2.58636 0.00310 0.00000 0.00000 -0.00000 2.58636 - R6 2.04795 0.00115 0.00107 -0.00071 0.00036 2.04831 - R7 2.05035 0.00051 0.00094 -0.00001 0.00093 2.05128 - R8 2.06729 0.00021 0.00094 0.00083 0.00177 2.06906 - R9 2.05425 0.00127 0.00138 0.00122 0.00260 2.05686 - R10 2.05682 0.00033 0.00064 0.00153 0.00216 2.05899 - A1 1.78669 0.00146 0.00403 0.00230 0.00633 1.79302 - A2 1.82580 -0.00281 -0.00130 0.00529 0.00400 1.82980 - A3 1.87148 -0.00059 0.00400 0.00315 0.00706 1.87855 - A4 2.02155 -0.00004 0.00195 0.00164 0.00352 2.02508 - A5 2.03387 0.00037 -0.00029 -0.00102 -0.00161 2.03227 - A6 1.73392 0.00065 0.00704 -0.00380 0.00330 1.73722 - A7 1.78021 -0.00016 -0.01132 -0.00274 -0.01411 1.76610 - A8 1.97331 -0.00026 -0.00125 0.00175 0.00060 1.97391 - A9 1.93023 -0.00024 -0.00088 0.00073 -0.00015 1.93008 - A10 1.93869 0.00041 0.00232 0.00220 0.00452 1.94322 - A11 1.95087 -0.00043 -0.00112 -0.00053 -0.00164 1.94922 - A12 1.87458 0.00001 -0.00046 -0.00149 -0.00195 1.87262 - A13 1.87420 0.00018 0.00035 -0.00096 -0.00060 1.87360 - A14 1.89234 0.00009 -0.00026 -0.00011 -0.00037 1.89197 - A15 2.57727 0.01674 -0.00000 0.00000 0.00000 2.57727 - D1 -1.77431 -0.00065 -0.00118 -0.00037 -0.00155 -1.77586 - D2 1.44675 -0.00091 0.14165 -0.00040 0.14125 1.58801 - D3 3.09490 0.00038 0.01114 0.00194 0.01308 3.10798 - D4 1.01511 0.00026 0.01079 0.00191 0.01270 1.02781 - D5 -1.10102 0.00016 0.01027 0.00087 0.01114 -1.08988 - D6 1.17828 -0.00003 -0.00104 0.00378 0.00277 1.18104 - D7 -0.90151 -0.00015 -0.00138 0.00375 0.00238 -0.89913 - D8 -3.01765 -0.00025 -0.00190 0.00271 0.00083 -3.01682 - D9 -1.20804 -0.00001 -0.00071 0.00009 -0.00063 -1.20867 - D10 2.99535 -0.00013 -0.00106 0.00006 -0.00101 2.99434 - D11 0.87922 -0.00023 -0.00157 -0.00098 -0.00257 0.87665 - D12 -2.71913 0.00005 -0.01688 0.00024 -0.01644 -2.73557 - D13 -0.60933 0.00008 -0.00992 0.00150 -0.00825 -0.61758 - D14 1.41801 -0.00003 -0.01160 0.00136 -0.01062 1.40739 - Item Value Threshold Converged? - Maximum Force 0.002814 0.002500 NO - RMS Force 0.000776 0.001667 YES - Maximum Displacement 0.179683 0.010000 NO - RMS Displacement 0.056379 0.006667 NO - Predicted change in Energy=-1.398467D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:25:32 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.348811 0.812731 0.049244 - 2 8 0 1.917024 -0.443588 0.470122 - 3 6 0 -0.389989 -0.577789 -0.289702 - 4 6 0 -1.454835 0.299928 0.303304 - 5 1 0 0.755517 -0.386825 0.434544 - 6 1 0 -0.031052 -0.292654 -1.271916 - 7 1 0 -0.531105 -1.648686 -0.182233 - 8 1 0 -2.387402 0.210142 -0.263321 - 9 1 0 -1.162138 1.348034 0.280708 - 10 1 0 -1.673816 0.026133 1.334925 - 11 1 0 2.609087 0.652573 -0.865774 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.393525 0.000000 - 3 C 3.090219 2.432623 0.000000 - 4 C 3.846458 3.456889 1.501978 0.000000 - 5 H 2.031250 1.163438 1.368643 2.318299 0.000000 - 6 H 2.937871 2.617724 1.083920 2.204456 1.881373 - 7 H 3.795533 2.805560 1.085488 2.210457 1.904758 - 8 H 4.784613 4.415132 2.147368 1.094900 3.274343 - 9 H 3.559057 3.567496 2.151830 1.088442 2.590521 - 10 H 4.295724 3.723259 2.156929 1.089568 2.623524 - 11 H 0.964703 1.861488 3.292432 4.243414 2.491364 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.810051 0.000000 - 8 H 2.611982 2.628243 0.000000 - 9 H 2.526232 3.097232 1.758418 0.000000 - 10 H 3.097728 2.532306 1.759959 1.766525 0.000000 - 11 H 2.833503 3.952698 5.052088 4.002527 4.855796 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 9.61D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.818717 -0.622642 0.093482 - 2 8 0 1.283277 0.570146 -0.388673 - 3 6 0 -1.029318 0.545304 0.365610 - 4 6 0 -2.013860 -0.447882 -0.182293 - 5 1 0 0.130664 0.416776 -0.349307 - 6 1 0 -0.650748 0.340537 1.360415 - 7 1 0 -1.260445 1.593731 0.205399 - 8 1 0 -2.952562 -0.409744 0.380015 - 9 1 0 -1.633351 -1.464945 -0.108113 - 10 1 0 -2.251853 -0.244955 -1.226007 - 11 1 0 2.061417 -0.395968 0.999224 - --------------------------------------------------------------------- - Rotational constants (GHZ): 15.8081032 2.9364885 2.7212396 - Leave Link 202 at Thu May 23 11:25:32 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 125.6630330087 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:25:32 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.10D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:25:33 2019, MaxMem= 671088640 cpu: 4.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:25:33 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999813 0.019134 0.001655 -0.002224 Ang= 2.22 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.613707683220 - Leave Link 401 at Thu May 23 11:25:33 2019, MaxMem= 671088640 cpu: 16.5 elap: 0.9 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.666509346247 - DIIS: error= 3.09D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.666509346247 IErMin= 1 ErrMin= 3.09D-03 - ErrMax= 3.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-02 BMatP= 1.27D-02 - IDIUse=3 WtCom= 9.69D-01 WtEn= 3.09D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.812 Goal= None Shift= 0.000 - Gap= 0.826 Goal= None Shift= 0.000 - GapD= 0.812 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.34D-04 MaxDP=4.96D-03 OVMax= 1.93D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.670818124768 Delta-E= -0.004308778521 Rises=F Damp=F - DIIS: error= 6.29D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.670818124768 IErMin= 2 ErrMin= 6.29D-04 - ErrMax= 6.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-04 BMatP= 1.27D-02 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.29D-03 - Coeff-Com: -0.131D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.130D+00 0.113D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=7.54D-05 MaxDP=1.80D-03 DE=-4.31D-03 OVMax= 7.93D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.671072622537 Delta-E= -0.000254497769 Rises=F Damp=F - DIIS: error= 3.97D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.671072622537 IErMin= 3 ErrMin= 3.97D-04 - ErrMax= 3.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-04 BMatP= 5.42D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.97D-03 - Coeff-Com: -0.861D-01 0.558D+00 0.528D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.858D-01 0.555D+00 0.530D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=2.53D-05 MaxDP=8.54D-04 DE=-2.54D-04 OVMax= 2.84D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.671131113663 Delta-E= -0.000058491126 Rises=F Damp=F - DIIS: error= 1.99D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.671131113663 IErMin= 4 ErrMin= 1.99D-04 - ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-05 BMatP= 3.39D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 - Coeff-Com: 0.733D-02-0.138D+00 0.207D+00 0.924D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.731D-02-0.138D+00 0.207D+00 0.924D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.63D-05 MaxDP=5.45D-04 DE=-5.85D-05 OVMax= 2.63D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.671144724924 Delta-E= -0.000013611261 Rises=F Damp=F - DIIS: error= 4.88D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.671144724924 IErMin= 5 ErrMin= 4.88D-05 - ErrMax= 4.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-06 BMatP= 4.03D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.838D-02-0.890D-01 0.415D-01 0.342D+00 0.698D+00 - Coeff: 0.838D-02-0.890D-01 0.415D-01 0.342D+00 0.698D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=4.93D-06 MaxDP=1.86D-04 DE=-1.36D-05 OVMax= 1.02D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.671146333153 Delta-E= -0.000001608229 Rises=F Damp=F - DIIS: error= 2.80D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.671146333153 IErMin= 6 ErrMin= 2.80D-05 - ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-07 BMatP= 3.46D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.186D-02-0.509D-02-0.304D-01-0.765D-01 0.242D+00 0.868D+00 - Coeff: 0.186D-02-0.509D-02-0.304D-01-0.765D-01 0.242D+00 0.868D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=3.85D-06 MaxDP=1.13D-04 DE=-1.61D-06 OVMax= 9.84D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.671147133152 Delta-E= -0.000000799999 Rises=F Damp=F - DIIS: error= 1.61D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.671147133152 IErMin= 7 ErrMin= 1.61D-05 - ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 8.83D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.226D-02 0.272D-01-0.168D-01-0.116D+00-0.200D+00 0.144D+00 - Coeff-Com: 0.116D+01 - Coeff: -0.226D-02 0.272D-01-0.168D-01-0.116D+00-0.200D+00 0.144D+00 - Coeff: 0.116D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=3.49D-06 MaxDP=1.34D-04 DE=-8.00D-07 OVMax= 8.18D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.671147516274 Delta-E= -0.000000383122 Rises=F Damp=F - DIIS: error= 7.67D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.671147516274 IErMin= 8 ErrMin= 7.67D-06 - ErrMax= 7.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-08 BMatP= 2.04D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.706D-04-0.433D-02 0.896D-02 0.386D-01 0.892D-03-0.229D+00 - Coeff-Com: -0.201D+00 0.139D+01 - Coeff: 0.706D-04-0.433D-02 0.896D-02 0.386D-01 0.892D-03-0.229D+00 - Coeff: -0.201D+00 0.139D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.94D-06 MaxDP=8.23D-05 DE=-3.83D-07 OVMax= 4.74D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.671147607231 Delta-E= -0.000000090957 Rises=F Damp=F - DIIS: error= 3.96D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.671147607231 IErMin= 9 ErrMin= 3.96D-06 - ErrMax= 3.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-09 BMatP= 3.95D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.500D-03-0.731D-02 0.671D-02 0.363D-01 0.472D-01-0.119D+00 - Coeff-Com: -0.314D+00 0.472D+00 0.877D+00 - Coeff: 0.500D-03-0.731D-02 0.671D-02 0.363D-01 0.472D-01-0.119D+00 - Coeff: -0.314D+00 0.472D+00 0.877D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=7.27D-07 MaxDP=3.23D-05 DE=-9.10D-08 OVMax= 1.75D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.671147619876 Delta-E= -0.000000012645 Rises=F Damp=F - DIIS: error= 1.40D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.671147619876 IErMin=10 ErrMin= 1.40D-06 - ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 9.75D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.429D-04-0.130D-03-0.508D-03-0.307D-02 0.932D-02 0.165D-01 - Coeff-Com: 0.646D-02-0.197D+00 0.104D+00 0.106D+01 - Coeff: 0.429D-04-0.130D-03-0.508D-03-0.307D-02 0.932D-02 0.165D-01 - Coeff: 0.646D-02-0.197D+00 0.104D+00 0.106D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=2.53D-07 MaxDP=1.10D-05 DE=-1.26D-08 OVMax= 5.98D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.671147621268 Delta-E= -0.000000001392 Rises=F Damp=F - DIIS: error= 3.01D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.671147621268 IErMin=11 ErrMin= 3.01D-07 - ErrMax= 3.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 1.25D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.524D-04 0.837D-03-0.819D-03-0.454D-02-0.320D-02 0.137D-01 - Coeff-Com: 0.405D-01-0.866D-01-0.839D-01 0.146D+00 0.978D+00 - Coeff: -0.524D-04 0.837D-03-0.819D-03-0.454D-02-0.320D-02 0.137D-01 - Coeff: 0.405D-01-0.866D-01-0.839D-01 0.146D+00 0.978D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=6.03D-08 MaxDP=2.10D-06 DE=-1.39D-09 OVMax= 1.38D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.671147621361 Delta-E= -0.000000000093 Rises=F Damp=F - DIIS: error= 9.31D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.671147621361 IErMin=12 ErrMin= 9.31D-08 - ErrMax= 9.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 1.09D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.386D-05 0.657D-05 0.599D-04 0.306D-03-0.607D-03-0.317D-02 - Coeff-Com: 0.133D-02 0.189D-01-0.787D-02-0.112D+00-0.197D-02 0.111D+01 - Coeff: -0.386D-05 0.657D-05 0.599D-04 0.306D-03-0.607D-03-0.317D-02 - Coeff: 0.133D-02 0.189D-01-0.787D-02-0.112D+00-0.197D-02 0.111D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=2.21D-08 MaxDP=4.71D-07 DE=-9.29D-11 OVMax= 4.02D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.671147621376 Delta-E= -0.000000000014 Rises=F Damp=F - DIIS: error= 6.44D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.671147621376 IErMin=13 ErrMin= 6.44D-08 - ErrMax= 6.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 1.49D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.861D-05-0.153D-03 0.174D-03 0.910D-03 0.493D-03-0.393D-02 - Coeff-Com: -0.579D-02 0.192D-01 0.132D-01-0.527D-01-0.170D+00 0.259D+00 - Coeff-Com: 0.939D+00 - Coeff: 0.861D-05-0.153D-03 0.174D-03 0.910D-03 0.493D-03-0.393D-02 - Coeff: -0.579D-02 0.192D-01 0.132D-01-0.527D-01-0.170D+00 0.259D+00 - Coeff: 0.939D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.01D-08 MaxDP=2.58D-07 DE=-1.44D-11 OVMax= 1.60D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.671147621379 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 1.79D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.671147621379 IErMin=14 ErrMin= 1.79D-08 - ErrMax= 1.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-13 BMatP= 3.88D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.290D-05-0.365D-04 0.277D-04 0.135D-03 0.257D-03-0.338D-03 - Coeff-Com: -0.105D-02-0.667D-03 0.470D-02 0.155D-01-0.359D-01-0.197D+00 - Coeff-Com: 0.182D+00 0.103D+01 - Coeff: 0.290D-05-0.365D-04 0.277D-04 0.135D-03 0.257D-03-0.338D-03 - Coeff: -0.105D-02-0.667D-03 0.470D-02 0.155D-01-0.359D-01-0.197D+00 - Coeff: 0.182D+00 0.103D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=4.82D-09 MaxDP=1.08D-07 DE=-3.41D-12 OVMax= 7.35D-07 - - SCF Done: E(UM062X) = -230.671147621 A.U. after 14 cycles - NFock= 14 Conv=0.48D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 - = 0.000000000000E+00 - KE= 2.294557643867D+02 PE=-7.925315139211D+02 EE= 2.067415689044D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7600, after 0.7500 - Leave Link 502 at Thu May 23 11:25:52 2019, MaxMem= 671088640 cpu: 124.4 elap: 18.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:25:52 2019, MaxMem= 671088640 cpu: 3.6 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:25:52 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:25:55 2019, MaxMem= 671088640 cpu: 56.7 elap: 2.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-6.17124707D-01 6.50093733D-03 7.30339808D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.002317795 -0.000266675 -0.000223145 - 2 8 -0.000224855 0.002087069 0.007751237 - 3 6 -0.005994512 0.003417933 0.003733529 - 4 6 0.000086930 -0.000499467 0.000488737 - 5 1 0.007834247 -0.004043490 -0.009602633 - 6 1 -0.000536031 -0.000453863 -0.001127784 - 7 1 0.000221050 -0.000477285 -0.000441478 - 8 1 0.000296246 -0.000008315 0.000072968 - 9 1 0.000239453 0.000222971 0.000048733 - 10 1 0.000087430 0.000128317 -0.000475637 - 11 1 0.000307836 -0.000107197 -0.000224526 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.009602633 RMS 0.003039213 - Leave Link 716 at Thu May 23 11:25:55 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.016727477 RMS 0.002887035 - Search for a local minimum. - Step number 12 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .92588D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 6 7 8 9 10 - 11 12 - DE= 1.96D-04 DEPred=-1.40D-04 R=-1.40D+00 - Trust test=-1.40D+00 RLast= 1.46D-01 DXMaxT set to 4.84D-01 - ITU= -1 1 -1 0 -1 1 1 1 1 1 1 0 - Eigenvalues --- 0.00018 0.00173 0.00523 0.01263 0.02431 - Eigenvalues --- 0.04476 0.05419 0.05979 0.08508 0.10619 - Eigenvalues --- 0.13611 0.14573 0.16104 0.16492 0.17081 - Eigenvalues --- 0.20328 0.30819 0.31461 0.32163 0.32822 - Eigenvalues --- 0.33477 0.33997 0.46767 0.600971000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 - RFO step: Lambda=-1.02976976D-03. - NNeg= 0 NGDIIS= 9 SimSw= 2.50D-03 Rises=T DC= 1.96D-04 SmlDif= 1.00D-05 - NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.9023778523D-01 NUsed= 9 OKEnD=T EnDIS=T - InvSVX: RCond= 2.08D-06 Info= 0 Equed=N FErr= 5.47D-11 BErr= 6.47D-17 - EnCoef did 100 forward-backward iterations - IWarn = 2 - Energies = -230.669672104 -230.670359025 -230.670995485 -230.671219638 -230.671064850 - Energies = -230.671209248 -230.670660470 -230.671343716 -230.671147621 - Point number 1 has energy -0.2306696721D+03 and has been removed - EnCoef did 100 forward-backward iterations - IWarn = 2 - Energies = -230.670359025 -230.670995485 -230.671219638 -230.671064850 -230.671209248 - Energies = -230.670660470 -230.671343716 -230.671147621 - Point number 1 has energy -0.2306703590D+03 and has been removed - EnCoef did 100 forward-backward iterations - IWarn = 2 - Energies = -230.670995485 -230.671219638 -230.671064850 -230.671209248 -230.670660470 - Energies = -230.671343716 -230.671147621 - Point number 5 has energy -0.2306706605D+03 and has been removed - EnCoef did 100 forward-backward iterations - IWarn = 2 - Energies = -230.670995485 -230.671219638 -230.671064850 -230.671209248 -230.671343716 - Energies = -230.671147621 - Point number 1 has energy -0.2306709955D+03 and has been removed - EnCoef did 100 forward-backward iterations - IWarn = 2 - Energies = -230.671219638 -230.671064850 -230.671209248 -230.671343716 -230.671147621 - Point number 2 has energy -0.2306710648D+03 and has been removed - EnCoef did 3 forward-backward iterations - IWarn = 0 - DidBck=T Rises=T En-DIIS coefs: 0.43762 0.00000 0.00000 0.49976 0.00000 - En-DIIS coefs: 0.06262 0.00000 0.00000 0.00000 - Iteration 1 RMS(Cart)= 0.09072001 RMS(Int)= 0.01126893 - Iteration 2 RMS(Cart)= 0.02240606 RMS(Int)= 0.00046537 - Iteration 3 RMS(Cart)= 0.00065228 RMS(Int)= 0.00005526 - Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00005526 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.19D-01 DCOld= 1.00D+10 DXMaxT= 4.84D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63338 -0.00086 -0.00411 0.00991 0.00580 2.63918 - R2 1.82302 0.00030 -0.00071 0.01591 0.01520 1.83823 - R3 2.19858 -0.00208 -0.00000 0.00000 -0.00000 2.19858 - R4 2.83833 -0.00054 0.00025 -0.00598 -0.00574 2.83259 - R5 2.58636 0.00317 -0.00000 0.00000 -0.00000 2.58636 - R6 2.04831 0.00073 0.00164 0.01317 0.01481 2.06312 - R7 2.05128 0.00040 -0.00065 0.00464 0.00399 2.05527 - R8 2.06906 -0.00028 -0.00106 0.00763 0.00657 2.07563 - R9 2.05686 0.00029 -0.00071 0.01439 0.01369 2.07054 - R10 2.05899 -0.00051 -0.00244 0.00313 0.00068 2.05967 - A1 1.79302 -0.00003 0.00061 0.03752 0.03813 1.83115 - A2 1.82980 -0.00470 -0.00788 -0.04783 -0.05570 1.77410 - A3 1.87855 -0.00142 -0.00781 -0.01235 -0.02011 1.85844 - A4 2.02508 -0.00002 -0.00437 0.00535 0.00094 2.02602 - A5 2.03227 0.00061 -0.00119 -0.00191 -0.00295 2.02932 - A6 1.73722 0.00109 -0.01305 -0.00652 -0.01956 1.71766 - A7 1.76610 0.00033 0.02898 0.01318 0.04222 1.80832 - A8 1.97391 -0.00058 -0.00038 0.00103 0.00067 1.97458 - A9 1.93008 -0.00010 -0.00372 -0.00657 -0.01035 1.91974 - A10 1.94322 -0.00019 -0.00108 0.01386 0.01280 1.95602 - A11 1.94922 0.00009 0.00144 -0.00955 -0.00816 1.94106 - A12 1.87262 0.00014 0.00406 0.00476 0.00885 1.88147 - A13 1.87360 0.00005 -0.00148 -0.00299 -0.00460 1.86900 - A14 1.89197 0.00003 0.00093 0.00056 0.00151 1.89348 - A15 2.57727 0.01673 -0.00000 0.00000 0.00000 2.57727 - D1 -1.77586 -0.00046 0.01374 -0.08679 -0.07305 -1.84891 - D2 1.58801 -0.00137 -0.20521 -0.05366 -0.25887 1.32914 - D3 3.10798 0.00015 -0.02265 -0.00936 -0.03206 3.07592 - D4 1.02781 0.00017 -0.02460 -0.02000 -0.04461 0.98320 - D5 -1.08988 0.00020 -0.02604 -0.02379 -0.04980 -1.13968 - D6 1.18104 -0.00028 0.00019 0.00377 0.00392 1.18496 - D7 -0.89913 -0.00026 -0.00176 -0.00688 -0.00863 -0.90776 - D8 -3.01682 -0.00023 -0.00321 -0.01066 -0.01382 -3.03064 - D9 -1.20867 -0.00006 0.00761 -0.00228 0.00530 -1.20338 - D10 2.99434 -0.00004 0.00566 -0.01292 -0.00725 2.98708 - D11 0.87665 -0.00001 0.00422 -0.01671 -0.01244 0.86421 - D12 -2.73557 0.00015 0.03664 0.17682 0.21328 -2.52229 - D13 -0.61758 0.00009 0.02312 0.17490 0.19808 -0.41950 - D14 1.40739 -0.00009 0.02659 0.17776 0.20447 1.61187 - Item Value Threshold Converged? - Maximum Force 0.004702 0.002500 NO - RMS Force 0.000926 0.001667 YES - Maximum Displacement 0.318822 0.010000 NO - RMS Displacement 0.093547 0.006667 NO - Predicted change in Energy=-5.466588D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:25:55 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.180098 0.846545 -0.011878 - 2 8 0 1.918200 -0.416902 0.522530 - 3 6 0 -0.371396 -0.608434 -0.276671 - 4 6 0 -1.404988 0.310278 0.301678 - 5 1 0 0.755951 -0.452149 0.483492 - 6 1 0 0.045104 -0.315131 -1.242295 - 7 1 0 -0.581113 -1.673378 -0.207462 - 8 1 0 -2.317617 0.280541 -0.308779 - 9 1 0 -1.059021 1.349325 0.336510 - 10 1 0 -1.684129 0.004949 1.310044 - 11 1 0 2.519011 0.674357 -0.907269 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.396596 0.000000 - 3 C 2.949101 2.432623 0.000000 - 4 C 3.638507 3.408979 1.498944 0.000000 - 5 H 1.990023 1.163438 1.368643 2.298697 0.000000 - 6 H 2.724265 2.575549 1.091755 2.208564 1.871475 - 7 H 3.743334 2.891053 1.087601 2.207461 1.938184 - 8 H 4.542901 4.372601 2.139880 1.098378 3.257506 - 9 H 3.296369 3.466699 2.163710 1.095685 2.561452 - 10 H 4.169892 3.711456 2.148760 1.089930 2.616508 - 11 H 0.972748 1.896351 3.224540 4.122120 2.512292 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.818753 0.000000 - 8 H 2.609354 2.616010 0.000000 - 9 H 2.546003 3.108221 1.772784 0.000000 - 10 H 3.099537 2.517191 1.760070 1.773661 0.000000 - 11 H 2.685432 3.951248 4.889402 3.847712 4.799059 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 9.67D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.680556 -0.654910 0.107014 - 2 8 0 1.305155 0.589183 -0.404637 - 3 6 0 -0.993145 0.556448 0.391854 - 4 6 0 -1.938171 -0.441631 -0.206140 - 5 1 0 0.144492 0.517696 -0.368057 - 6 1 0 -0.552595 0.284333 1.352998 - 7 1 0 -1.298950 1.598970 0.341789 - 8 1 0 -2.850308 -0.506530 0.402324 - 9 1 0 -1.498942 -1.444019 -0.259256 - 10 1 0 -2.242987 -0.144234 -1.209430 - 11 1 0 2.001500 -0.469306 1.006338 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.9073110 3.1538904 2.8981257 - Leave Link 202 at Thu May 23 11:25:55 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 126.8176797881 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:25:55 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.06D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:25:55 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:25:56 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999800 -0.019391 0.001289 0.004642 Ang= -2.29 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.611181479832 - Leave Link 401 at Thu May 23 11:25:56 2019, MaxMem= 671088640 cpu: 9.6 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.658293962416 - DIIS: error= 4.72D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.658293962416 IErMin= 1 ErrMin= 4.72D-03 - ErrMax= 4.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-02 BMatP= 3.09D-02 - IDIUse=3 WtCom= 9.53D-01 WtEn= 4.72D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.812 Goal= None Shift= 0.000 - Gap= 0.825 Goal= None Shift= 0.000 - GapD= 0.812 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.95D-04 MaxDP=1.01D-02 OVMax= 3.38D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.670037768437 Delta-E= -0.011743806021 Rises=F Damp=F - DIIS: error= 9.25D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.670037768437 IErMin= 2 ErrMin= 9.25D-04 - ErrMax= 9.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 3.09D-02 - IDIUse=3 WtCom= 9.91D-01 WtEn= 9.25D-03 - Coeff-Com: -0.159D+00 0.116D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.157D+00 0.116D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.33D-04 MaxDP=3.36D-03 DE=-1.17D-02 OVMax= 1.37D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.670987658554 Delta-E= -0.000949890118 Rises=F Damp=F - DIIS: error= 2.84D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.670987658554 IErMin= 3 ErrMin= 2.84D-04 - ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-05 BMatP= 1.37D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 - Coeff-Com: -0.120D-01-0.602D-01 0.107D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.119D-01-0.600D-01 0.107D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=4.04D-05 MaxDP=8.85D-04 DE=-9.50D-04 OVMax= 6.13D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.671055771464 Delta-E= -0.000068112910 Rises=F Damp=F - DIIS: error= 2.72D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.671055771464 IErMin= 4 ErrMin= 2.72D-04 - ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-05 BMatP= 9.56D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 - Coeff-Com: 0.120D-01-0.146D+00 0.382D+00 0.752D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.120D-01-0.146D+00 0.381D+00 0.753D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.55D-05 MaxDP=3.26D-04 DE=-6.81D-05 OVMax= 2.53D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.671069623483 Delta-E= -0.000013852019 Rises=F Damp=F - DIIS: error= 5.80D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.671069623483 IErMin= 5 ErrMin= 5.80D-05 - ErrMax= 5.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 3.22D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.337D-02-0.187D-01-0.606D-01 0.106D+00 0.970D+00 - Coeff: 0.337D-02-0.187D-01-0.606D-01 0.106D+00 0.970D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=7.49D-06 MaxDP=2.09D-04 DE=-1.39D-05 OVMax= 1.91D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.671072415995 Delta-E= -0.000002792512 Rises=F Damp=F - DIIS: error= 2.77D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.671072415995 IErMin= 6 ErrMin= 2.77D-05 - ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-07 BMatP= 2.75D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.212D-02 0.278D-01-0.792D-01-0.134D+00 0.816D-01 0.111D+01 - Coeff: -0.212D-02 0.278D-01-0.792D-01-0.134D+00 0.816D-01 0.111D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=5.13D-06 MaxDP=1.65D-04 DE=-2.79D-06 OVMax= 1.24D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.671073354158 Delta-E= -0.000000938164 Rises=F Damp=F - DIIS: error= 1.64D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.671073354158 IErMin= 7 ErrMin= 1.64D-05 - ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 6.23D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.131D-02 0.129D-01-0.147D-01-0.637D-01-0.135D+00 0.390D+00 - Coeff-Com: 0.812D+00 - Coeff: -0.131D-02 0.129D-01-0.147D-01-0.637D-01-0.135D+00 0.390D+00 - Coeff: 0.812D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=2.12D-06 MaxDP=7.59D-05 DE=-9.38D-07 OVMax= 5.80D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.671073577389 Delta-E= -0.000000223231 Rises=F Damp=F - DIIS: error= 1.01D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.671073577389 IErMin= 8 ErrMin= 1.01D-05 - ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-08 BMatP= 2.17D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.464D-03-0.798D-02 0.307D-01 0.388D-01-0.986D-01-0.374D+00 - Coeff-Com: 0.273D+00 0.114D+01 - Coeff: 0.464D-03-0.798D-02 0.307D-01 0.388D-01-0.986D-01-0.374D+00 - Coeff: 0.273D+00 0.114D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=2.20D-06 MaxDP=9.18D-05 DE=-2.23D-07 OVMax= 5.16D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.671073688860 Delta-E= -0.000000111471 Rises=F Damp=F - DIIS: error= 3.46D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.671073688860 IErMin= 9 ErrMin= 3.46D-06 - ErrMax= 3.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-09 BMatP= 6.54D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.227D-03-0.270D-02 0.464D-02 0.115D-01 0.788D-02-0.685D-01 - Coeff-Com: -0.110D+00 0.101D+00 0.106D+01 - Coeff: 0.227D-03-0.270D-02 0.464D-02 0.115D-01 0.788D-02-0.685D-01 - Coeff: -0.110D+00 0.101D+00 0.106D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=6.27D-07 MaxDP=2.77D-05 DE=-1.11D-07 OVMax= 1.58D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.671073700025 Delta-E= -0.000000011165 Rises=F Damp=F - DIIS: error= 1.38D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.671073700025 IErMin=10 ErrMin= 1.38D-06 - ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 7.12D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.564D-04 0.110D-02-0.440D-02-0.569D-02 0.142D-01 0.675D-01 - Coeff-Com: -0.843D-01-0.170D+00 0.124D+00 0.106D+01 - Coeff: -0.564D-04 0.110D-02-0.440D-02-0.569D-02 0.142D-01 0.675D-01 - Coeff: -0.843D-01-0.170D+00 0.124D+00 0.106D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=2.84D-07 MaxDP=1.20D-05 DE=-1.12D-08 OVMax= 7.99D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.671073702242 Delta-E= -0.000000002217 Rises=F Damp=F - DIIS: error= 7.30D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.671073702242 IErMin=11 ErrMin= 7.30D-07 - ErrMax= 7.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-10 BMatP= 1.54D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.778D-04 0.109D-02-0.279D-02-0.521D-02 0.340D-02 0.483D-01 - Coeff-Com: -0.232D-01-0.814D-01-0.180D+00 0.417D+00 0.823D+00 - Coeff: -0.778D-04 0.109D-02-0.279D-02-0.521D-02 0.340D-02 0.483D-01 - Coeff: -0.232D-01-0.814D-01-0.180D+00 0.417D+00 0.823D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.23D-07 MaxDP=4.08D-06 DE=-2.22D-09 OVMax= 2.93D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.671073702678 Delta-E= -0.000000000436 Rises=F Damp=F - DIIS: error= 3.61D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.671073702678 IErMin=12 ErrMin= 3.61D-07 - ErrMax= 3.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 6.04D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.152D-04 0.141D-03 0.105D-03-0.689D-03-0.327D-02 0.379D-02 - Coeff-Com: 0.749D-02 0.189D-01-0.115D+00-0.728D-01 0.334D+00 0.828D+00 - Coeff: -0.152D-04 0.141D-03 0.105D-03-0.689D-03-0.327D-02 0.379D-02 - Coeff: 0.749D-02 0.189D-01-0.115D+00-0.728D-01 0.334D+00 0.828D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=5.40D-08 MaxDP=1.61D-06 DE=-4.36D-10 OVMax= 1.34D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.671073702760 Delta-E= -0.000000000081 Rises=F Damp=F - DIIS: error= 2.63D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.671073702760 IErMin=13 ErrMin= 2.63D-07 - ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-11 BMatP= 1.33D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.107D-04-0.195D-03 0.702D-03 0.852D-03-0.244D-02-0.901D-02 - Coeff-Com: 0.834D-02 0.297D-01-0.111D-01-0.147D+00-0.723D-01 0.458D+00 - Coeff-Com: 0.744D+00 - Coeff: 0.107D-04-0.195D-03 0.702D-03 0.852D-03-0.244D-02-0.901D-02 - Coeff: 0.834D-02 0.297D-01-0.111D-01-0.147D+00-0.723D-01 0.458D+00 - Coeff: 0.744D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=2.70D-08 MaxDP=6.11D-07 DE=-8.12D-11 OVMax= 5.59D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.671073702780 Delta-E= -0.000000000020 Rises=F Damp=F - DIIS: error= 4.44D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.671073702780 IErMin=14 ErrMin= 4.44D-08 - ErrMax= 4.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-12 BMatP= 4.53D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.388D-05-0.465D-04 0.629D-04 0.210D-03 0.211D-03-0.145D-02 - Coeff-Com: -0.795D-03 0.555D-04 0.197D-01 0.119D-02-0.727D-01-0.817D-01 - Coeff-Com: 0.836D-01 0.105D+01 - Coeff: 0.388D-05-0.465D-04 0.629D-04 0.210D-03 0.211D-03-0.145D-02 - Coeff: -0.795D-03 0.555D-04 0.197D-01 0.119D-02-0.727D-01-0.817D-01 - Coeff: 0.836D-01 0.105D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=7.33D-09 MaxDP=1.77D-07 DE=-2.02D-11 OVMax= 1.37D-06 - - SCF Done: E(UM062X) = -230.671073703 A.U. after 14 cycles - NFock= 14 Conv=0.73D-08 -V/T= 2.0055 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294121716481D+02 PE=-7.948317005353D+02 EE= 2.079307753964D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:26:13 2019, MaxMem= 671088640 cpu: 128.9 elap: 16.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:26:13 2019, MaxMem= 671088640 cpu: 10.0 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:26:13 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:26:16 2019, MaxMem= 671088640 cpu: 56.2 elap: 2.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-5.85110823D-01 7.33241151D-03 7.22676302D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.004079630 0.002128885 -0.003331216 - 2 8 -0.003695773 0.005762429 0.002450741 - 3 6 -0.003921470 0.001896825 -0.002194788 - 4 6 -0.001818048 0.003072388 0.000766497 - 5 1 0.009747860 -0.005983121 -0.008959079 - 6 1 -0.002708615 -0.001403757 0.003329498 - 7 1 0.000895014 0.001093389 0.000157291 - 8 1 0.001721312 0.000851655 0.001225053 - 9 1 -0.000723363 -0.004540227 -0.000912164 - 10 1 -0.000092190 0.000558403 -0.000279943 - 11 1 -0.003484357 -0.003436868 0.007748110 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.009747860 RMS 0.003763093 - Leave Link 716 at Thu May 23 11:26:16 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.017590304 RMS 0.003842472 - Search for a local minimum. - Step number 13 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .25911D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 6 7 8 9 10 - 12 13 11 - DE= 2.70D-04 DEPred=-5.47D-04 R=-4.94D-01 - Trust test=-4.94D-01 RLast= 3.78D-01 DXMaxT set to 2.42D-01 - ITU= -1 -1 1 -1 0 -1 1 1 1 1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00024 0.00196 0.00546 0.01743 0.03052 - Eigenvalues --- 0.04516 0.05663 0.05888 0.09828 0.12595 - Eigenvalues --- 0.14301 0.15986 0.16272 0.16611 0.19606 - Eigenvalues --- 0.24165 0.30843 0.31653 0.32583 0.32931 - Eigenvalues --- 0.33660 0.35989 0.53825 0.601921000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-2.24124813D-04 EMin= 2.39475073D-04 - Quartic linear search produced a step of -0.68052. - Iteration 1 RMS(Cart)= 0.09422886 RMS(Int)= 0.00666954 - Iteration 2 RMS(Cart)= 0.01180400 RMS(Int)= 0.00009205 - Iteration 3 RMS(Cart)= 0.00012655 RMS(Int)= 0.00002210 - Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002210 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.62D-01 DCOld= 1.00D+10 DXMaxT= 2.42D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63918 -0.00274 -0.00634 0.00043 -0.00591 2.63328 - R2 1.83823 -0.00771 -0.01251 0.00287 -0.00964 1.82858 - R3 2.19858 -0.00274 0.00000 0.00000 0.00000 2.19858 - R4 2.83259 0.00088 0.00426 0.00151 0.00577 2.83837 - R5 2.58636 0.00415 0.00000 0.00000 0.00000 2.58636 - R6 2.06312 -0.00439 -0.01032 -0.00520 -0.01552 2.04760 - R7 2.05527 -0.00121 -0.00335 0.00131 -0.00204 2.05323 - R8 2.07563 -0.00211 -0.00568 -0.00051 -0.00619 2.06944 - R9 2.07054 -0.00456 -0.01109 0.00044 -0.01064 2.05990 - R10 2.05967 -0.00042 -0.00194 0.00660 0.00466 2.06433 - A1 1.83115 -0.00905 -0.03026 -0.00296 -0.03321 1.79793 - A2 1.77410 0.00568 0.03519 0.02509 0.06028 1.83437 - A3 1.85844 -0.00092 0.00888 0.00871 0.01758 1.87601 - A4 2.02602 -0.00061 -0.00304 0.00245 -0.00061 2.02541 - A5 2.02932 0.00089 0.00310 0.00077 0.00391 2.03323 - A6 1.71766 0.00137 0.01107 -0.00363 0.00738 1.72504 - A7 1.80832 -0.00053 -0.01913 -0.01109 -0.03022 1.77811 - A8 1.97458 -0.00022 -0.00086 0.00081 -0.00010 1.97448 - A9 1.91974 0.00087 0.00714 0.00250 0.00963 1.92937 - A10 1.95602 -0.00191 -0.01179 0.00065 -0.01113 1.94488 - A11 1.94106 0.00109 0.00667 0.00216 0.00883 1.94989 - A12 1.88147 -0.00001 -0.00469 -0.00910 -0.01380 1.86767 - A13 1.86900 -0.00039 0.00354 0.00039 0.00391 1.87291 - A14 1.89348 0.00037 -0.00077 0.00304 0.00227 1.89575 - A15 2.57727 0.01759 0.00000 0.00000 0.00000 2.57727 - D1 -1.84891 0.00058 0.05077 0.00032 0.05109 -1.79782 - D2 1.32914 0.00044 0.08004 -0.30002 -0.21998 1.10916 - D3 3.07592 0.00009 0.01291 0.00765 0.02058 3.09650 - D4 0.98320 0.00076 0.02172 0.01701 0.03873 1.02193 - D5 -1.13968 0.00085 0.02631 0.01108 0.03740 -1.10227 - D6 1.18496 -0.00072 -0.00455 0.00554 0.00097 1.18593 - D7 -0.90776 -0.00006 0.00425 0.01489 0.01912 -0.88864 - D8 -3.03064 0.00004 0.00884 0.00896 0.01780 -3.01284 - D9 -1.20338 -0.00071 -0.00317 0.00020 -0.00298 -1.20636 - D10 2.98708 -0.00004 0.00563 0.00955 0.01517 3.00226 - D11 0.86421 0.00005 0.01022 0.00362 0.01385 0.87805 - D12 -2.52229 0.00068 -0.13396 0.13939 0.00539 -2.51690 - D13 -0.41950 0.00029 -0.12918 0.14352 0.01430 -0.40520 - D14 1.61187 0.00038 -0.13192 0.13998 0.00813 1.62000 - Item Value Threshold Converged? - Maximum Force 0.009052 0.002500 NO - RMS Force 0.002591 0.001667 NO - Maximum Displacement 0.362023 0.010000 NO - RMS Displacement 0.104151 0.006667 NO - Predicted change in Energy=-2.018187D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:26:16 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.243074 0.821381 -0.107425 - 2 8 0 1.908718 -0.339594 0.586913 - 3 6 0 -0.355382 -0.551871 -0.277058 - 4 6 0 -1.448606 0.290721 0.315311 - 5 1 0 0.749482 -0.410625 0.518246 - 6 1 0 0.065251 -0.197852 -1.210760 - 7 1 0 -0.508298 -1.627419 -0.258459 - 8 1 0 -2.346635 0.250335 -0.310118 - 9 1 0 -1.152955 1.337823 0.381526 - 10 1 0 -1.730899 -0.055681 1.312129 - 11 1 0 2.576348 0.482782 -0.950405 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.393471 0.000000 - 3 C 2.943903 2.432623 0.000000 - 4 C 3.753505 3.426760 1.501999 0.000000 - 5 H 2.034728 1.163438 1.368643 2.316173 0.000000 - 6 H 2.645580 2.578777 1.083541 2.204395 1.871606 - 7 H 3.686391 2.866202 1.086523 2.211934 1.914646 - 8 H 4.629536 4.388702 2.147025 1.095102 3.272460 - 9 H 3.469696 3.497106 2.154251 1.090054 2.587475 - 10 H 4.310085 3.722010 2.159576 1.092397 2.628408 - 11 H 0.967644 1.866917 3.181029 4.223645 2.508496 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.810939 0.000000 - 8 H 2.613277 2.628329 0.000000 - 9 H 2.525410 3.101262 1.756665 0.000000 - 10 H 3.100216 2.536112 1.761949 1.772539 0.000000 - 11 H 2.614700 3.800892 4.969885 4.051276 4.895037 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.50D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.734401 -0.628943 0.106504 - 2 8 0 1.288094 0.573943 -0.437221 - 3 6 0 -0.972910 0.473697 0.454666 - 4 6 0 -1.995647 -0.384333 -0.233661 - 5 1 0 0.128270 0.531450 -0.356044 - 6 1 0 -0.508776 0.046584 1.335697 - 7 1 0 -1.220956 1.525200 0.570196 - 8 1 0 -2.884386 -0.502236 0.395220 - 9 1 0 -1.609223 -1.384438 -0.430341 - 10 1 0 -2.322258 0.055468 -1.178770 - 11 1 0 2.048709 -0.368219 0.983754 - --------------------------------------------------------------------- - Rotational constants (GHZ): 15.6558565 3.0282584 2.8595198 - Leave Link 202 at Thu May 23 11:26:16 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 126.5858236398 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:26:16 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.08D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:26:17 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:26:17 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999373 -0.035190 -0.001627 0.003551 Ang= -4.06 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999412 -0.033879 -0.005221 0.001255 Ang= -3.93 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 3.19D-01 - Max alpha theta= 3.738 degrees. - Max beta theta= 3.546 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - Leave Link 401 at Thu May 23 11:26:17 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.663712664813 - DIIS: error= 3.84D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.663712664813 IErMin= 1 ErrMin= 3.84D-03 - ErrMax= 3.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-02 BMatP= 2.11D-02 - IDIUse=3 WtCom= 9.62D-01 WtEn= 3.84D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.902 Goal= None Shift= 0.000 - Gap= 19.879 Goal= None Shift= 0.000 - GapD= 19.879 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.16D-04 MaxDP=6.10D-03 OVMax= 2.34D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.670882607279 Delta-E= -0.007169942467 Rises=F Damp=F - DIIS: error= 7.57D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.670882607279 IErMin= 2 ErrMin= 7.57D-04 - ErrMax= 7.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-04 BMatP= 2.11D-02 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.57D-03 - Coeff-Com: -0.137D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.136D+00 0.114D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.02D-04 MaxDP=2.70D-03 DE=-7.17D-03 OVMax= 1.02D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.671316748216 Delta-E= -0.000434140937 Rises=F Damp=F - DIIS: error= 5.29D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.671316748216 IErMin= 3 ErrMin= 5.29D-04 - ErrMax= 5.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-04 BMatP= 8.53D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.29D-03 - Coeff-Com: -0.826D-01 0.530D+00 0.552D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.822D-01 0.528D+00 0.555D+00 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.26D-05 MaxDP=1.17D-03 DE=-4.34D-04 OVMax= 3.40D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.671395606113 Delta-E= -0.000078857898 Rises=F Damp=F - DIIS: error= 2.54D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.671395606113 IErMin= 4 ErrMin= 2.54D-04 - ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-05 BMatP= 4.41D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 - Coeff-Com: 0.108D-01-0.161D+00 0.253D+00 0.898D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.107D-01-0.161D+00 0.252D+00 0.898D+00 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.15D-05 MaxDP=6.67D-04 DE=-7.89D-05 OVMax= 3.47D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.671420484336 Delta-E= -0.000024878222 Rises=F Damp=F - DIIS: error= 6.51D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.671420484336 IErMin= 5 ErrMin= 6.51D-05 - ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-06 BMatP= 7.55D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.861D-02-0.874D-01 0.473D-01 0.298D+00 0.734D+00 - Coeff: 0.861D-02-0.874D-01 0.473D-01 0.298D+00 0.734D+00 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=6.27D-06 MaxDP=1.62D-04 DE=-2.49D-05 OVMax= 1.30D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.671423260802 Delta-E= -0.000002776466 Rises=F Damp=F - DIIS: error= 3.53D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.671423260802 IErMin= 6 ErrMin= 3.53D-05 - ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 4.74D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.136D-02 0.283D-01-0.597D-01-0.192D+00 0.881D-01 0.114D+01 - Coeff: -0.136D-02 0.283D-01-0.597D-01-0.192D+00 0.881D-01 0.114D+01 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=6.34D-06 MaxDP=2.08D-04 DE=-2.78D-06 OVMax= 1.41D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.671424817461 Delta-E= -0.000001556659 Rises=F Damp=F - DIIS: error= 2.32D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.671424817461 IErMin= 7 ErrMin= 2.32D-05 - ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-07 BMatP= 1.06D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.203D-02 0.245D-01-0.222D-01-0.104D+00-0.142D+00 0.298D+00 - Coeff-Com: 0.949D+00 - Coeff: -0.203D-02 0.245D-01-0.222D-01-0.104D+00-0.142D+00 0.298D+00 - Coeff: 0.949D+00 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=3.30D-06 MaxDP=1.19D-04 DE=-1.56D-06 OVMax= 8.22D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.671425240614 Delta-E= -0.000000423153 Rises=F Damp=F - DIIS: error= 1.57D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.671425240614 IErMin= 8 ErrMin= 1.57D-05 - ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-08 BMatP= 2.95D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.270D-03-0.441D-03 0.107D-01 0.229D-01-0.698D-01-0.233D+00 - Coeff-Com: 0.255D+00 0.101D+01 - Coeff: -0.270D-03-0.441D-03 0.107D-01 0.229D-01-0.698D-01-0.233D+00 - Coeff: 0.255D+00 0.101D+01 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=2.16D-06 MaxDP=8.94D-05 DE=-4.23D-07 OVMax= 5.51D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.671425382464 Delta-E= -0.000000141850 Rises=F Damp=F - DIIS: error= 5.80D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.671425382464 IErMin= 9 ErrMin= 5.80D-06 - ErrMax= 5.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 8.54D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.526D-03-0.773D-02 0.108D-01 0.376D-01 0.187D-01-0.164D+00 - Coeff-Com: -0.247D+00 0.371D+00 0.980D+00 - Coeff: 0.526D-03-0.773D-02 0.108D-01 0.376D-01 0.187D-01-0.164D+00 - Coeff: -0.247D+00 0.371D+00 0.980D+00 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.26D-06 MaxDP=5.14D-05 DE=-1.42D-07 OVMax= 2.92D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.671425415685 Delta-E= -0.000000033222 Rises=F Damp=F - DIIS: error= 1.78D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.671425415685 IErMin=10 ErrMin= 1.78D-06 - ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 2.54D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.532D-05 0.393D-03-0.151D-02-0.585D-02 0.942D-02 0.397D-01 - Coeff-Com: -0.313D-01-0.136D+00-0.444D-01 0.117D+01 - Coeff: 0.532D-05 0.393D-03-0.151D-02-0.585D-02 0.942D-02 0.397D-01 - Coeff: -0.313D-01-0.136D+00-0.444D-01 0.117D+01 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=3.13D-07 MaxDP=1.33D-05 DE=-3.32D-08 OVMax= 7.90D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.671425417795 Delta-E= -0.000000002110 Rises=F Damp=F - DIIS: error= 4.10D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.671425417795 IErMin=11 ErrMin= 4.10D-07 - ErrMax= 4.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 1.51D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.513D-04 0.835D-03-0.117D-02-0.470D-02-0.552D-03 0.245D-01 - Coeff-Com: 0.149D-01-0.519D-01-0.115D+00 0.203D+00 0.930D+00 - Coeff: -0.513D-04 0.835D-03-0.117D-02-0.470D-02-0.552D-03 0.245D-01 - Coeff: 0.149D-01-0.519D-01-0.115D+00 0.203D+00 0.930D+00 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=6.89D-08 MaxDP=2.21D-06 DE=-2.11D-09 OVMax= 1.44D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.671425417945 Delta-E= -0.000000000150 Rises=F Damp=F - DIIS: error= 2.60D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.671425417945 IErMin=12 ErrMin= 2.60D-07 - ErrMax= 2.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 2.03D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.165D-04 0.193D-03-0.763D-04-0.580D-03-0.183D-02 0.193D-02 - Coeff-Com: 0.731D-02 0.837D-02-0.336D-01-0.988D-01 0.256D+00 0.862D+00 - Coeff: -0.165D-04 0.193D-03-0.763D-04-0.580D-03-0.183D-02 0.193D-02 - Coeff: 0.731D-02 0.837D-02-0.336D-01-0.988D-01 0.256D+00 0.862D+00 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=2.75D-08 MaxDP=6.71D-07 DE=-1.50D-10 OVMax= 5.10D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.671425417966 Delta-E= -0.000000000021 Rises=F Damp=F - DIIS: error= 8.74D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.671425417966 IErMin=13 ErrMin= 8.74D-08 - ErrMax= 8.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-12 BMatP= 4.49D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.108D-04-0.186D-03 0.307D-03 0.106D-02-0.311D-03-0.567D-02 - Coeff-Com: -0.250D-02 0.162D-01 0.180D-01-0.597D-01-0.171D+00 0.700D-01 - Coeff-Com: 0.113D+01 - Coeff: 0.108D-04-0.186D-03 0.307D-03 0.106D-02-0.311D-03-0.567D-02 - Coeff: -0.250D-02 0.162D-01 0.180D-01-0.597D-01-0.171D+00 0.700D-01 - Coeff: 0.113D+01 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.74D-08 MaxDP=4.09D-07 DE=-2.07D-11 OVMax= 2.90D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.671425417977 Delta-E= -0.000000000011 Rises=F Damp=F - DIIS: error= 2.39D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.671425417977 IErMin=14 ErrMin= 2.39D-08 - ErrMax= 2.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-13 BMatP= 7.59D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.163D-05-0.157D-04-0.161D-05 0.875D-05 0.255D-03 0.129D-03 - Coeff-Com: -0.654D-03-0.180D-02 0.142D-02 0.208D-01-0.222D-01-0.151D+00 - Coeff-Com: -0.286D-01 0.118D+01 - Coeff: 0.163D-05-0.157D-04-0.161D-05 0.875D-05 0.255D-03 0.129D-03 - Coeff: -0.654D-03-0.180D-02 0.142D-02 0.208D-01-0.222D-01-0.151D+00 - Coeff: -0.286D-01 0.118D+01 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=6.31D-09 MaxDP=1.44D-07 DE=-1.13D-11 OVMax= 8.63D-07 - - SCF Done: E(UM062X) = -230.671425418 A.U. after 14 cycles - NFock= 14 Conv=0.63D-08 -V/T= 2.0054 - = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 - = 0.000000000000E+00 - KE= 2.294426381170D+02 PE=-7.943721631982D+02 EE= 2.076722760235D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7600, after 0.7500 - Leave Link 502 at Thu May 23 11:26:35 2019, MaxMem= 671088640 cpu: 125.5 elap: 17.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:26:35 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:26:35 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:26:38 2019, MaxMem= 671088640 cpu: 62.6 elap: 3.2 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-5.72477559D-01 4.42427058D-02 7.35313295D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000626454 -0.000804413 -0.000849753 - 2 8 -0.000214145 0.000818877 0.006963139 - 3 6 -0.007494251 -0.000588173 0.004447089 - 4 6 -0.000223539 0.000470722 0.001655191 - 5 1 0.008583187 0.000315500 -0.011321366 - 6 1 -0.000220149 0.000275594 -0.001377819 - 7 1 -0.000316899 0.000272385 0.000148884 - 8 1 0.000148842 -0.000591065 -0.000064448 - 9 1 0.000495595 -0.000987392 0.000223405 - 10 1 0.000778712 0.000839370 -0.002340529 - 11 1 -0.000910901 -0.000021405 0.002516208 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.011321366 RMS 0.003256793 - Leave Link 716 at Thu May 23 11:26:38 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.018347852 RMS 0.003161233 - Search for a local minimum. - Step number 14 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .10003D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 8 9 13 11 14 - DE= -8.17D-05 DEPred=-2.02D-04 R= 4.05D-01 - Trust test= 4.05D-01 RLast= 4.89D-01 DXMaxT set to 2.42D-01 - ITU= 0 -1 -1 1 -1 0 -1 1 1 1 1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00011 0.00500 0.00813 0.01532 0.03256 - Eigenvalues --- 0.04391 0.05542 0.06056 0.10977 0.12373 - Eigenvalues --- 0.14564 0.16026 0.16154 0.16648 0.21187 - Eigenvalues --- 0.24758 0.30893 0.32552 0.32866 0.33337 - Eigenvalues --- 0.34435 0.38149 0.56923 0.824751000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-3.38180171D-04 EMin= 1.11246421D-04 - Quartic linear search produced a step of -0.34942. - Iteration 1 RMS(Cart)= 0.10387328 RMS(Int)= 0.03815162 - Iteration 2 RMS(Cart)= 0.07872511 RMS(Int)= 0.00266880 - Iteration 3 RMS(Cart)= 0.00337449 RMS(Int)= 0.00000632 - Iteration 4 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000560 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000560 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 5.52D-01 DCOld= 1.00D+10 DXMaxT= 2.42D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63328 -0.00181 -0.00119 0.00635 0.00515 2.63843 - R2 1.82858 -0.00250 -0.00305 0.01104 0.00799 1.83657 - R3 2.19858 -0.00125 0.00000 0.00000 0.00000 2.19858 - R4 2.83837 -0.00125 0.00017 -0.00196 -0.00179 2.83658 - R5 2.58636 0.00394 0.00000 0.00000 0.00000 2.58636 - R6 2.04760 0.00120 0.00012 0.00049 0.00061 2.04821 - R7 2.05323 -0.00023 -0.00101 0.00296 0.00195 2.05518 - R8 2.06944 -0.00008 -0.00075 0.00277 0.00202 2.07147 - R9 2.05990 -0.00082 -0.00197 0.00734 0.00536 2.06527 - R10 2.06433 -0.00257 -0.00262 0.00943 0.00680 2.07113 - A1 1.79793 -0.00165 -0.00393 0.01262 0.00869 1.80662 - A2 1.83437 -0.00242 -0.00299 0.00437 0.00138 1.83575 - A3 1.87601 -0.00135 -0.00158 0.00080 -0.00079 1.87522 - A4 2.02541 -0.00041 -0.00135 0.00473 0.00338 2.02879 - A5 2.03323 0.00022 0.00023 0.00086 0.00108 2.03431 - A6 1.72504 0.00105 0.00310 -0.00195 0.00115 1.72619 - A7 1.77811 0.00055 0.00074 -0.00831 -0.00757 1.77053 - A8 1.97448 0.00007 -0.00041 0.00108 0.00066 1.97515 - A9 1.92937 -0.00043 0.00030 -0.00179 -0.00149 1.92788 - A10 1.94488 -0.00063 -0.00216 0.00869 0.00653 1.95142 - A11 1.94989 -0.00003 0.00034 -0.00660 -0.00626 1.94363 - A12 1.86767 0.00080 0.00241 -0.00578 -0.00337 1.86430 - A13 1.87291 0.00019 0.00045 -0.00021 0.00023 1.87314 - A14 1.89575 0.00017 -0.00119 0.00550 0.00432 1.90007 - A15 2.57727 0.01835 -0.00000 0.00000 -0.00000 2.57727 - D1 -1.79782 -0.00016 0.00821 -0.03147 -0.02326 -1.82108 - D2 1.10916 0.00125 0.11796 -0.13223 -0.01427 1.09489 - D3 3.09650 0.00022 -0.00056 0.01377 0.01321 3.10971 - D4 1.02193 -0.00010 -0.00238 0.01659 0.01420 1.03613 - D5 -1.10227 0.00016 0.00044 0.00800 0.00844 -1.09383 - D6 1.18593 -0.00001 -0.00268 0.01326 0.01058 1.19652 - D7 -0.88864 -0.00032 -0.00450 0.01607 0.01158 -0.87707 - D8 -3.01284 -0.00007 -0.00168 0.00748 0.00581 -3.00703 - D9 -1.20636 0.00012 -0.00059 0.00442 0.00382 -1.20253 - D10 3.00226 -0.00020 -0.00241 0.00723 0.00482 3.00707 - D11 0.87805 0.00005 0.00041 -0.00136 -0.00095 0.87711 - D12 -2.51690 0.00064 -0.07067 0.40239 0.33173 -2.18517 - D13 -0.40520 0.00017 -0.07133 0.40704 0.33572 -0.06948 - D14 1.62000 0.00072 -0.07058 0.40529 0.33470 1.95470 - Item Value Threshold Converged? - Maximum Force 0.002573 0.002500 NO - RMS Force 0.001000 0.001667 YES - Maximum Displacement 0.551993 0.010000 NO - RMS Displacement 0.180914 0.006667 NO - Predicted change in Energy=-2.683547D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:26:39 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.105765 0.896580 0.041798 - 2 8 0 1.913771 -0.409209 0.497238 - 3 6 0 -0.376614 -0.649267 -0.286447 - 4 6 0 -1.362462 0.324341 0.290913 - 5 1 0 0.762679 -0.575777 0.468399 - 6 1 0 0.044231 -0.389966 -1.251027 - 7 1 0 -0.626291 -1.704084 -0.198162 - 8 1 0 -2.286392 0.329310 -0.298937 - 9 1 0 -0.976196 1.346658 0.282078 - 10 1 0 -1.632880 0.056530 1.318707 - 11 1 0 2.434490 0.774885 -0.864660 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.396198 0.000000 - 3 C 2.942719 2.432623 0.000000 - 4 C 3.523935 3.363684 1.501051 0.000000 - 5 H 2.038063 1.163438 1.368643 2.314723 0.000000 - 6 H 2.752549 2.559684 1.083864 2.206037 1.872731 - 7 H 3.779572 2.934655 1.087554 2.212612 1.909612 - 8 H 4.441727 4.338280 2.145931 1.096172 3.271822 - 9 H 3.123907 3.388403 2.160194 1.092891 2.598877 - 10 H 4.039016 3.670213 2.157053 1.095997 2.619455 - 11 H 0.971872 1.878294 3.203879 3.994394 2.529087 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.812466 0.000000 - 8 H 2.618327 2.626934 0.000000 - 9 H 2.531313 3.108069 1.757609 0.000000 - 10 H 3.100903 2.532563 1.765859 1.780524 0.000000 - 11 H 2.686912 3.994732 4.775490 3.643448 4.671897 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.25D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.630045 -0.673202 0.111883 - 2 8 0 1.307351 0.589454 -0.389056 - 3 6 0 -1.006665 0.609489 0.361000 - 4 6 0 -1.875331 -0.481509 -0.194247 - 5 1 0 0.144793 0.633444 -0.378428 - 6 1 0 -0.574698 0.427528 1.338270 - 7 1 0 -1.365421 1.628374 0.234750 - 8 1 0 -2.801960 -0.565818 0.385273 - 9 1 0 -1.383065 -1.456113 -0.146988 - 10 1 0 -2.157722 -0.277114 -1.233327 - 11 1 0 1.930883 -0.488193 1.017313 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.2762902 3.2928272 2.9680591 - Leave Link 202 at Thu May 23 11:26:39 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 127.3040265894 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:26:39 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.03D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:26:39 2019, MaxMem= 671088640 cpu: 3.8 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:26:39 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.998532 0.053180 0.009619 -0.003587 Ang= 6.21 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7601 S= 0.5051 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.611811273045 - Leave Link 401 at Thu May 23 11:26:39 2019, MaxMem= 671088640 cpu: 10.9 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.642335296702 - DIIS: error= 9.51D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.642335296702 IErMin= 1 ErrMin= 9.51D-03 - ErrMax= 9.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-02 BMatP= 7.77D-02 - IDIUse=3 WtCom= 9.05D-01 WtEn= 9.51D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.815 Goal= None Shift= 0.000 - Gap= 0.826 Goal= None Shift= 0.000 - GapD= 0.815 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=5.83D-04 MaxDP=1.30D-02 OVMax= 5.59D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.669824573869 Delta-E= -0.027489277167 Rises=F Damp=F - DIIS: error= 1.30D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.669824573869 IErMin= 2 ErrMin= 1.30D-03 - ErrMax= 1.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-03 BMatP= 7.77D-02 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 - Coeff-Com: -0.142D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.140D+00 0.114D+01 - Gap= 0.346 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.76D-04 MaxDP=4.51D-03 DE=-2.75D-02 OVMax= 1.88D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.671398986788 Delta-E= -0.001574412919 Rises=F Damp=F - DIIS: error= 1.08D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.671398986788 IErMin= 3 ErrMin= 1.08D-03 - ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 3.15D-03 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 - Coeff-Com: -0.816D-01 0.509D+00 0.572D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.808D-01 0.504D+00 0.577D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=5.64D-05 MaxDP=2.06D-03 DE=-1.57D-03 OVMax= 5.52D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.671629982915 Delta-E= -0.000230996127 Rises=F Damp=F - DIIS: error= 3.39D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.671629982915 IErMin= 4 ErrMin= 3.39D-04 - ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-04 BMatP= 1.40D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 - Coeff-Com: 0.350D-02-0.103D+00 0.271D+00 0.828D+00 - Coeff-En: 0.000D+00 0.000D+00 0.244D-02 0.998D+00 - Coeff: 0.348D-02-0.103D+00 0.270D+00 0.829D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=3.21D-05 MaxDP=1.12D-03 DE=-2.31D-04 OVMax= 3.43D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.671692230168 Delta-E= -0.000062247253 Rises=F Damp=F - DIIS: error= 1.37D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.671692230168 IErMin= 5 ErrMin= 1.37D-04 - ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 2.57D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 - Coeff-Com: 0.769D-02-0.824D-01 0.659D-01 0.343D+00 0.666D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.768D-02-0.823D-01 0.658D-01 0.343D+00 0.666D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=9.67D-06 MaxDP=3.86D-04 DE=-6.22D-05 OVMax= 1.92D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.671697986710 Delta-E= -0.000005756542 Rises=F Damp=F - DIIS: error= 4.61D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.671697986710 IErMin= 6 ErrMin= 4.61D-05 - ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-06 BMatP= 2.15D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.300D-02-0.201D-01-0.170D-01 0.924D-02 0.275D+00 0.750D+00 - Coeff: 0.300D-02-0.201D-01-0.170D-01 0.924D-02 0.275D+00 0.750D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=5.14D-06 MaxDP=1.52D-04 DE=-5.76D-06 OVMax= 7.80D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.671699507894 Delta-E= -0.000001521184 Rises=F Damp=F - DIIS: error= 2.03D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.671699507894 IErMin= 7 ErrMin= 2.03D-05 - ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-07 BMatP= 3.71D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.112D-02 0.144D-01-0.147D-01-0.670D-01-0.112D+00 0.789D-01 - Coeff-Com: 0.110D+01 - Coeff: -0.112D-02 0.144D-01-0.147D-01-0.670D-01-0.112D+00 0.789D-01 - Coeff: 0.110D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=3.73D-06 MaxDP=1.22D-04 DE=-1.52D-06 OVMax= 9.70D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.671699994342 Delta-E= -0.000000486448 Rises=F Damp=F - DIIS: error= 1.01D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.671699994342 IErMin= 8 ErrMin= 1.01D-05 - ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-08 BMatP= 3.73D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.390D-03 0.327D-02-0.466D-04-0.662D-02-0.364D-01-0.890D-01 - Coeff-Com: 0.151D+00 0.978D+00 - Coeff: -0.390D-03 0.327D-02-0.466D-04-0.662D-02-0.364D-01-0.890D-01 - Coeff: 0.151D+00 0.978D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.59D-06 MaxDP=6.00D-05 DE=-4.86D-07 OVMax= 3.91D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.671700106639 Delta-E= -0.000000112297 Rises=F Damp=F - DIIS: error= 6.48D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.671700106639 IErMin= 9 ErrMin= 6.48D-06 - ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 8.70D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.309D-03-0.445D-02 0.535D-02 0.229D-01 0.341D-01-0.683D-01 - Coeff-Com: -0.355D+00 0.246D+00 0.112D+01 - Coeff: 0.309D-03-0.445D-02 0.535D-02 0.229D-01 0.341D-01-0.683D-01 - Coeff: -0.355D+00 0.246D+00 0.112D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.42D-06 MaxDP=5.95D-05 DE=-1.12D-07 OVMax= 3.81D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.671700161694 Delta-E= -0.000000055055 Rises=F Damp=F - DIIS: error= 2.36D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.671700161694 IErMin=10 ErrMin= 2.36D-06 - ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-09 BMatP= 2.95D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.475D-04-0.259D-03-0.296D-03-0.940D-03 0.792D-02 0.168D-01 - Coeff-Com: 0.716D-02-0.251D+00-0.112D+00 0.133D+01 - Coeff: 0.475D-04-0.259D-03-0.296D-03-0.940D-03 0.792D-02 0.168D-01 - Coeff: 0.716D-02-0.251D+00-0.112D+00 0.133D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=7.29D-07 MaxDP=3.17D-05 DE=-5.51D-08 OVMax= 1.85D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.671700172233 Delta-E= -0.000000010538 Rises=F Damp=F - DIIS: error= 7.15D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.671700172233 IErMin=11 ErrMin= 7.15D-07 - ErrMax= 7.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-10 BMatP= 4.93D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.381D-04 0.636D-03-0.928D-03-0.373D-02-0.348D-02 0.140D-01 - Coeff-Com: 0.556D-01-0.892D-01-0.197D+00 0.267D+00 0.957D+00 - Coeff: -0.381D-04 0.636D-03-0.928D-03-0.373D-02-0.348D-02 0.140D-01 - Coeff: 0.556D-01-0.892D-01-0.197D+00 0.267D+00 0.957D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.87D-07 MaxDP=8.30D-06 DE=-1.05D-08 OVMax= 4.55D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.671700172937 Delta-E= -0.000000000705 Rises=F Damp=F - DIIS: error= 1.73D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.671700172937 IErMin=12 ErrMin= 1.73D-07 - ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-11 BMatP= 5.15D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.931D-05 0.112D-03-0.117D-03-0.479D-03-0.124D-02 0.919D-03 - Coeff-Com: 0.566D-02 0.133D-01-0.113D-01-0.943D-01 0.102D+00 0.986D+00 - Coeff: -0.931D-05 0.112D-03-0.117D-03-0.479D-03-0.124D-02 0.919D-03 - Coeff: 0.566D-02 0.133D-01-0.113D-01-0.943D-01 0.102D+00 0.986D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=3.42D-08 MaxDP=1.28D-06 DE=-7.05D-10 OVMax= 7.64D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.671700172979 Delta-E= -0.000000000042 Rises=F Damp=F - DIIS: error= 8.11D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.671700172979 IErMin=13 ErrMin= 8.11D-08 - ErrMax= 8.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-12 BMatP= 4.45D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.268D-05-0.571D-04 0.103D-03 0.387D-03 0.129D-03-0.154D-02 - Coeff-Com: -0.654D-02 0.158D-01 0.229D-01-0.607D-01-0.901D-01 0.248D+00 - Coeff-Com: 0.872D+00 - Coeff: 0.268D-05-0.571D-04 0.103D-03 0.387D-03 0.129D-03-0.154D-02 - Coeff: -0.654D-02 0.158D-01 0.229D-01-0.607D-01-0.901D-01 0.248D+00 - Coeff: 0.872D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.30D-08 MaxDP=3.57D-07 DE=-4.19D-11 OVMax= 2.72D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.671700172985 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 4.76D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.671700172985 IErMin=14 ErrMin= 4.76D-08 - ErrMax= 4.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 9.71D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.238D-05-0.288D-04 0.345D-04 0.130D-03 0.251D-03-0.158D-03 - Coeff-Com: -0.170D-02-0.236D-02 0.248D-02 0.218D-01-0.218D-01-0.241D+00 - Coeff-Com: 0.453D-01 0.120D+01 - Coeff: 0.238D-05-0.288D-04 0.345D-04 0.130D-03 0.251D-03-0.158D-03 - Coeff: -0.170D-02-0.236D-02 0.248D-02 0.218D-01-0.218D-01-0.241D+00 - Coeff: 0.453D-01 0.120D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=9.43D-09 MaxDP=2.28D-07 DE=-5.51D-12 OVMax= 1.56D-06 - - SCF Done: E(UM062X) = -230.671700173 A.U. after 14 cycles - NFock= 14 Conv=0.94D-08 -V/T= 2.0055 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294138927082D+02 PE=-7.958028374928D+02 EE= 2.084132180222D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:26:59 2019, MaxMem= 671088640 cpu: 132.3 elap: 19.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:26:59 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:26:59 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:27:02 2019, MaxMem= 671088640 cpu: 56.7 elap: 2.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-5.83863178D-01 2.40300059D-02 7.18899522D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000031249 -0.001861013 -0.003965221 - 2 8 0.000878589 0.000814105 0.006245761 - 3 6 -0.006281574 -0.001546742 0.003312819 - 4 6 -0.000481876 0.001103237 0.003233427 - 5 1 0.008193996 0.004149695 -0.010864067 - 6 1 -0.001248710 -0.000269972 -0.001049852 - 7 1 -0.000373500 0.000936036 -0.000541377 - 8 1 0.000635117 -0.000866031 0.000451037 - 9 1 0.000592828 -0.003150009 0.000842138 - 10 1 0.000886566 0.001925223 -0.004203601 - 11 1 -0.002832685 -0.001234530 0.006538937 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.010864067 RMS 0.003557333 - Leave Link 716 at Thu May 23 11:27:02 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.017114103 RMS 0.003508669 - Search for a local minimum. - Step number 15 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .21434D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 14 15 - DE= -2.75D-04 DEPred=-2.68D-04 R= 1.02D+00 - TightC=F SS= 1.41D+00 RLast= 5.80D-01 DXNew= 4.0703D-01 1.7408D+00 - Trust test= 1.02D+00 RLast= 5.80D-01 DXMaxT set to 4.07D-01 - ITU= 1 0 -1 -1 1 -1 0 -1 1 1 1 1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00001 0.00265 0.00559 0.02001 0.03231 - Eigenvalues --- 0.04363 0.05594 0.06023 0.11070 0.12387 - Eigenvalues --- 0.14686 0.16017 0.16268 0.17834 0.21189 - Eigenvalues --- 0.25902 0.30870 0.32528 0.32559 0.33276 - Eigenvalues --- 0.33749 0.39247 0.60064 2.458861000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-1.22199960D-03 EMin= 6.72235262D-06 - Skip linear search -- no minimum in search direction. - Iteration 1 RMS(Cart)= 0.19604306 RMS(Int)= 0.05604440 - Iteration 2 RMS(Cart)= 0.16638410 RMS(Int)= 0.01761012 - Iteration 3 RMS(Cart)= 0.02247175 RMS(Int)= 0.00022535 - Iteration 4 RMS(Cart)= 0.00049368 RMS(Int)= 0.00005879 - Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00005878 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 9.19D-01 DCOld= 1.00D+10 DXMaxT= 4.07D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63843 -0.00405 0.00000 0.00584 0.00584 2.64427 - R2 1.83657 -0.00691 0.00000 0.00026 0.00026 1.83684 - R3 2.19858 -0.00202 0.00000 0.00000 -0.00000 2.19858 - R4 2.83658 -0.00166 0.00000 -0.00622 -0.00622 2.83035 - R5 2.58636 0.00422 0.00000 0.00000 0.00000 2.58636 - R6 2.04821 0.00037 0.00000 0.00966 0.00966 2.05786 - R7 2.05518 -0.00085 0.00000 -0.00107 -0.00107 2.05411 - R8 2.07147 -0.00076 0.00000 0.00245 0.00245 2.07391 - R9 2.06527 -0.00277 0.00000 0.00333 0.00333 2.06859 - R10 2.07113 -0.00465 0.00000 -0.00561 -0.00561 2.06553 - A1 1.80662 -0.00385 0.00000 0.00622 0.00622 1.81284 - A2 1.83575 -0.00498 0.00000 -0.04487 -0.04487 1.79088 - A3 1.87522 -0.00317 0.00000 -0.03521 -0.03522 1.84000 - A4 2.02879 -0.00041 0.00000 -0.00219 -0.00213 2.02665 - A5 2.03431 0.00061 0.00000 0.00407 0.00413 2.03843 - A6 1.72619 0.00205 0.00000 0.01884 0.01873 1.74492 - A7 1.77053 0.00148 0.00000 0.01583 0.01580 1.78633 - A8 1.97515 -0.00034 0.00000 -0.00011 -0.00022 1.97492 - A9 1.92788 -0.00062 0.00000 -0.00756 -0.00761 1.92026 - A10 1.95142 -0.00177 0.00000 0.00189 0.00188 1.95330 - A11 1.94363 0.00140 0.00000 -0.01053 -0.01058 1.93305 - A12 1.86430 0.00154 0.00000 0.01773 0.01774 1.88204 - A13 1.87314 -0.00023 0.00000 -0.00041 -0.00051 1.87263 - A14 1.90007 -0.00026 0.00000 -0.00001 -0.00002 1.90006 - A15 2.57727 0.01711 0.00000 0.00000 -0.00000 2.57727 - D1 -1.82108 0.00072 0.00000 -0.04511 -0.04511 -1.86619 - D2 1.09489 0.00060 0.00000 0.39395 0.39395 1.48884 - D3 3.10971 0.00005 0.00000 0.00269 0.00268 3.11240 - D4 1.03613 -0.00032 0.00000 -0.01579 -0.01576 1.02037 - D5 -1.09383 0.00026 0.00000 -0.00958 -0.00953 -1.10336 - D6 1.19652 -0.00024 0.00000 0.00308 0.00302 1.19954 - D7 -0.87707 -0.00062 0.00000 -0.01539 -0.01542 -0.89249 - D8 -3.00703 -0.00003 0.00000 -0.00918 -0.00919 -3.01622 - D9 -1.20253 0.00009 0.00000 0.00089 0.00087 -1.20167 - D10 3.00707 -0.00029 0.00000 -0.01759 -0.01758 2.98949 - D11 0.87711 0.00030 0.00000 -0.01138 -0.01135 0.86576 - D12 -2.18517 0.00086 0.00000 0.32473 0.32476 -1.86041 - D13 -0.06948 0.00017 0.00000 0.31785 0.31764 0.24816 - D14 1.95470 0.00083 0.00000 0.32774 0.32791 2.28261 - Item Value Threshold Converged? - Maximum Force 0.006909 0.002500 NO - RMS Force 0.002143 0.001667 NO - Maximum Displacement 0.919011 0.010000 NO - RMS Displacement 0.352428 0.006667 NO - Predicted change in Energy=-9.023552D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:27:02 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.963533 0.900084 0.396346 - 2 8 0 1.926055 -0.483864 0.193144 - 3 6 0 -0.433720 -0.799563 -0.306306 - 4 6 0 -1.206977 0.371227 0.217722 - 5 1 0 0.792646 -0.725188 0.296752 - 6 1 0 -0.133405 -0.746597 -1.351711 - 7 1 0 -0.778875 -1.786865 -0.010248 - 8 1 0 -2.202055 0.401465 -0.244163 - 9 1 0 -0.707636 1.320858 0.000640 - 10 1 0 -1.352489 0.287238 1.297761 - 11 1 0 2.133023 1.261204 -0.490036 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.399289 0.000000 - 3 C 3.021481 2.432623 0.000000 - 4 C 3.219275 3.247718 1.497759 0.000000 - 5 H 2.005594 1.163438 1.368643 2.281855 0.000000 - 6 H 3.188167 2.587852 1.088975 2.205722 1.890888 - 7 H 3.860805 3.009289 1.086990 2.211924 1.921219 - 8 H 4.243937 4.244566 2.138537 1.097466 3.245022 - 9 H 2.732906 3.198501 2.159961 1.094653 2.554375 - 10 H 3.490578 3.544521 2.144366 1.093029 2.574612 - 11 H 0.972012 1.885427 3.296770 3.528255 2.522182 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.816126 0.000000 - 8 H 2.612283 2.620868 0.000000 - 9 H 2.536329 3.108559 1.771582 0.000000 - 10 H 3.094299 2.518298 1.764182 1.779531 0.000000 - 11 H 3.148086 4.242649 4.426343 2.883343 4.036536 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.14D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.544355 -0.697834 -0.008517 - 2 8 0 1.303180 0.672581 -0.156192 - 3 6 0 -1.108345 0.739286 0.156459 - 4 6 0 -1.673053 -0.625675 -0.091064 - 5 1 0 0.158429 0.708417 -0.360759 - 6 1 0 -0.882853 0.984011 1.193344 - 7 1 0 -1.561859 1.563363 -0.388306 - 8 1 0 -2.686495 -0.694083 0.324493 - 9 1 0 -1.066453 -1.409287 0.373967 - 10 1 0 -1.747268 -0.825604 -1.163087 - 11 1 0 1.694606 -0.806462 0.945649 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9492981 3.7235160 3.0665384 - Leave Link 202 at Thu May 23 11:27:02 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 128.4131187291 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:27:02 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.08D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:27:03 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:27:03 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.998491 0.048947 0.016774 -0.018427 Ang= 6.30 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7604 S= 0.5052 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.612568618764 - Leave Link 401 at Thu May 23 11:27:03 2019, MaxMem= 671088640 cpu: 13.9 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.531989398460 - DIIS: error= 1.65D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.531989398460 IErMin= 1 ErrMin= 1.65D-02 - ErrMax= 1.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-01 BMatP= 3.66D-01 - IDIUse=3 WtCom= 8.35D-01 WtEn= 1.65D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=2.10D-03 MaxDP=5.45D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 1 IDiag 1: - E= -230.516025835172 Delta-E= 0.015963563288 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 3.08D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.531989398460 IErMin= 1 ErrMin= 1.65D-02 - ErrMax= 3.08D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.09D-01 BMatP= 3.66D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.666D+00 0.334D+00 - Coeff: 0.666D+00 0.334D+00 - Gap= 0.370 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=1.45D-03 MaxDP=3.22D-02 DE= 1.60D-02 OVMax= 2.30D-01 - - Cycle 3 Pass 1 IDiag 1: - E= -230.654139073174 Delta-E= -0.138113238002 Rises=F Damp=F - DIIS: error= 1.40D-02 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.654139073174 IErMin= 3 ErrMin= 1.40D-02 - ErrMax= 1.40D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.25D-02 BMatP= 3.66D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.408D-01 0.214D+00 0.827D+00 - Coeff: -0.408D-01 0.214D+00 0.827D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.266 Goal= None Shift= 0.000 - RMSDP=4.64D-04 MaxDP=1.21D-02 DE=-1.38D-01 OVMax= 3.48D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -230.669908846569 Delta-E= -0.015769773395 Rises=F Damp=F - DIIS: error= 2.54D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.669908846569 IErMin= 4 ErrMin= 2.54D-03 - ErrMax= 2.54D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.71D-03 BMatP= 6.25D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.315D-01 0.500D-01 0.300D+00 0.682D+00 - Coeff: -0.315D-01 0.500D-01 0.300D+00 0.682D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=1.42D-04 MaxDP=5.03D-03 DE=-1.58D-02 OVMax= 2.02D-02 - - Cycle 5 Pass 1 IDiag 1: - E= -230.670967915360 Delta-E= -0.001059068792 Rises=F Damp=F - DIIS: error= 1.41D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.670967915360 IErMin= 5 ErrMin= 1.41D-03 - ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.71D-03 BMatP= 6.71D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.110D-01-0.514D-02 0.462D-01 0.407D+00 0.563D+00 - Coeff: -0.110D-01-0.514D-02 0.462D-01 0.407D+00 0.563D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.273 Goal= None Shift= 0.000 - RMSDP=6.45D-05 MaxDP=2.60D-03 DE=-1.06D-03 OVMax= 8.67D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.671505838303 Delta-E= -0.000537922943 Rises=F Damp=F - DIIS: error= 3.40D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.671505838303 IErMin= 6 ErrMin= 3.40D-04 - ErrMax= 3.40D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.14D-05 BMatP= 2.71D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.106D-02-0.471D-02-0.311D-01-0.313D-01 0.541D-01 0.101D+01 - Coeff: 0.106D-02-0.471D-02-0.311D-01-0.313D-01 0.541D-01 0.101D+01 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=4.03D-05 MaxDP=1.33D-03 DE=-5.38D-04 OVMax= 9.81D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.671588858637 Delta-E= -0.000083020334 Rises=F Damp=F - DIIS: error= 1.45D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.671588858637 IErMin= 7 ErrMin= 1.45D-04 - ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-05 BMatP= 9.14D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.207D-02 0.904D-03-0.838D-02-0.681D-01-0.103D+00-0.368D-01 - Coeff-Com: 0.121D+01 - Coeff: 0.207D-02 0.904D-03-0.838D-02-0.681D-01-0.103D+00-0.368D-01 - Coeff: 0.121D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=2.97D-05 MaxDP=1.22D-03 DE=-8.30D-05 OVMax= 8.52D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.671619328352 Delta-E= -0.000030469715 Rises=F Damp=F - DIIS: error= 9.30D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.671619328352 IErMin= 8 ErrMin= 9.30D-05 - ErrMax= 9.30D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.52D-06 BMatP= 1.71D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.101D-03 0.571D-03 0.474D-02 0.115D-01-0.535D-02-0.183D+00 - Coeff-Com: -0.126D-01 0.118D+01 - Coeff: -0.101D-03 0.571D-03 0.474D-02 0.115D-01-0.535D-02-0.183D+00 - Coeff: -0.126D-01 0.118D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.55D-05 MaxDP=7.21D-04 DE=-3.05D-05 OVMax= 4.08D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.671626699758 Delta-E= -0.000007371406 Rises=F Damp=F - DIIS: error= 3.94D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.671626699758 IErMin= 9 ErrMin= 3.94D-05 - ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-06 BMatP= 4.52D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.615D-03-0.809D-04 0.459D-02 0.279D-01 0.297D-01-0.649D-01 - Coeff-Com: -0.363D+00 0.557D+00 0.809D+00 - Coeff: -0.615D-03-0.809D-04 0.459D-02 0.279D-01 0.297D-01-0.649D-01 - Coeff: -0.363D+00 0.557D+00 0.809D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=7.13D-06 MaxDP=3.59D-04 DE=-7.37D-06 OVMax= 2.14D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.671628579613 Delta-E= -0.000001879855 Rises=F Damp=F - DIIS: error= 2.12D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.671628579613 IErMin=10 ErrMin= 2.12D-05 - ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.11D-07 BMatP= 1.77D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.158D-03-0.597D-04-0.189D-03 0.205D-02 0.400D-02 0.308D-01 - Coeff-Com: -0.627D-01-0.210D+00 0.141D+00 0.110D+01 - Coeff: -0.158D-03-0.597D-04-0.189D-03 0.205D-02 0.400D-02 0.308D-01 - Coeff: -0.627D-01-0.210D+00 0.141D+00 0.110D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=4.48D-06 MaxDP=2.28D-04 DE=-1.88D-06 OVMax= 1.12D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.671629060213 Delta-E= -0.000000480601 Rises=F Damp=F - DIIS: error= 9.10D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.671629060213 IErMin=11 ErrMin= 9.10D-06 - ErrMax= 9.10D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.94D-08 BMatP= 3.11D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.758D-04-0.250D-04-0.108D-02-0.496D-02-0.464D-02 0.255D-01 - Coeff-Com: 0.511D-01-0.178D+00-0.110D+00 0.320D+00 0.903D+00 - Coeff: 0.758D-04-0.250D-04-0.108D-02-0.496D-02-0.464D-02 0.255D-01 - Coeff: 0.511D-01-0.178D+00-0.110D+00 0.320D+00 0.903D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.43D-06 MaxDP=7.29D-05 DE=-4.81D-07 OVMax= 3.45D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.671629115006 Delta-E= -0.000000054793 Rises=F Damp=F - DIIS: error= 2.74D-06 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.671629115006 IErMin=12 ErrMin= 2.74D-06 - ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.80D-09 BMatP= 4.94D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.266D-04 0.121D-04-0.181D-03-0.124D-02-0.139D-02 0.123D-02 - Coeff-Com: 0.169D-01-0.633D-02-0.435D-01-0.869D-01 0.207D+00 0.914D+00 - Coeff: 0.266D-04 0.121D-04-0.181D-03-0.124D-02-0.139D-02 0.123D-02 - Coeff: 0.169D-01-0.633D-02-0.435D-01-0.869D-01 0.207D+00 0.914D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=4.29D-07 MaxDP=1.99D-05 DE=-5.48D-08 OVMax= 1.11D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.671629120975 Delta-E= -0.000000005969 Rises=F Damp=F - DIIS: error= 9.87D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.671629120975 IErMin=13 ErrMin= 9.87D-07 - ErrMax= 9.87D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-09 BMatP= 6.80D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.104D-04 0.370D-05 0.186D-03 0.810D-03 0.791D-03-0.485D-02 - Coeff-Com: -0.877D-02 0.359D-01 0.136D-01-0.686D-01-0.154D+00 0.109D+00 - Coeff-Com: 0.108D+01 - Coeff: -0.104D-04 0.370D-05 0.186D-03 0.810D-03 0.791D-03-0.485D-02 - Coeff: -0.877D-02 0.359D-01 0.136D-01-0.686D-01-0.154D+00 0.109D+00 - Coeff: 0.108D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.87D-07 MaxDP=7.22D-06 DE=-5.97D-09 OVMax= 4.76D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.671629122004 Delta-E= -0.000000001029 Rises=F Damp=F - DIIS: error= 3.65D-07 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.671629122004 IErMin=14 ErrMin= 3.65D-07 - ErrMax= 3.65D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-10 BMatP= 1.07D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.279D-05-0.860D-06 0.250D-04 0.114D-03 0.145D-03-0.265D-03 - Coeff-Com: -0.173D-02 0.123D-02 0.182D-02 0.184D-01-0.312D-01-0.111D+00 - Coeff-Com: -0.516D-01 0.117D+01 - Coeff: -0.279D-05-0.860D-06 0.250D-04 0.114D-03 0.145D-03-0.265D-03 - Coeff: -0.173D-02 0.123D-02 0.182D-02 0.184D-01-0.312D-01-0.111D+00 - Coeff: -0.516D-01 0.117D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=6.58D-08 MaxDP=1.68D-06 DE=-1.03D-09 OVMax= 1.36D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.671629122134 Delta-E= -0.000000000130 Rises=F Damp=F - DIIS: error= 1.16D-07 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -230.671629122134 IErMin=15 ErrMin= 1.16D-07 - ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.41D-11 BMatP= 1.43D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.798D-06-0.307D-06-0.198D-04-0.926D-04-0.784D-04 0.609D-03 - Coeff-Com: 0.101D-02-0.456D-02-0.225D-02 0.124D-01 0.169D-01-0.250D-01 - Coeff-Com: -0.151D+00 0.114D+00 0.104D+01 - Coeff: 0.798D-06-0.307D-06-0.198D-04-0.926D-04-0.784D-04 0.609D-03 - Coeff: 0.101D-02-0.456D-02-0.225D-02 0.124D-01 0.169D-01-0.250D-01 - Coeff: -0.151D+00 0.114D+00 0.104D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.93D-08 MaxDP=5.82D-07 DE=-1.30D-10 OVMax= 2.98D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.671629122145 Delta-E= -0.000000000011 Rises=F Damp=F - DIIS: error= 3.15D-08 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -230.671629122145 IErMin=16 ErrMin= 3.15D-08 - ErrMax= 3.15D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.00D-13 BMatP= 1.41D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.118D-06 0.540D-07 0.276D-06-0.481D-06-0.133D-05-0.514D-04 - Coeff-Com: 0.455D-04 0.353D-03 0.848D-04-0.272D-02 0.100D-02 0.102D-01 - Coeff-Com: 0.190D-01-0.993D-01-0.105D+00 0.118D+01 - Coeff: 0.118D-06 0.540D-07 0.276D-06-0.481D-06-0.133D-05-0.514D-04 - Coeff: 0.455D-04 0.353D-03 0.848D-04-0.272D-02 0.100D-02 0.102D-01 - Coeff: 0.190D-01-0.993D-01-0.105D+00 0.118D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=4.91D-09 MaxDP=1.72D-07 DE=-1.09D-11 OVMax= 8.12D-07 - - SCF Done: E(UM062X) = -230.671629122 A.U. after 16 cycles - NFock= 16 Conv=0.49D-08 -V/T= 2.0055 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294169795914D+02 PE=-7.980304162638D+02 EE= 2.095286888212D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 11:27:26 2019, MaxMem= 671088640 cpu: 156.4 elap: 22.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:27:26 2019, MaxMem= 671088640 cpu: 4.0 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:27:26 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:27:29 2019, MaxMem= 671088640 cpu: 63.4 elap: 3.2 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-6.71472727D-01-1.70308049D-01 6.25149867D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001933839 0.001363006 -0.004273672 - 2 8 -0.001126500 0.004072377 0.007801866 - 3 6 -0.002942606 -0.000118941 -0.001288422 - 4 6 -0.001979199 0.000800156 0.002374275 - 5 1 0.007273549 0.000964068 -0.011259413 - 6 1 -0.002280486 -0.001064397 0.002108145 - 7 1 0.000182373 0.000300608 0.000201068 - 8 1 0.001487048 0.001121300 0.000536593 - 9 1 -0.001325793 -0.003875021 0.001340603 - 10 1 0.000404624 0.001847846 -0.002546689 - 11 1 -0.001626848 -0.005411001 0.005005646 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.011259413 RMS 0.003499071 - Leave Link 716 at Thu May 23 11:27:29 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.016794153 RMS 0.003441119 - Search for a local minimum. - Step number 16 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .20795D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 14 16 15 - DE= 7.11D-05 DEPred=-9.02D-04 R=-7.87D-02 - Trust test=-7.87D-02 RLast= 6.91D-01 DXMaxT set to 2.04D-01 - ITU= -1 1 0 -1 -1 1 -1 0 -1 1 1 1 1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00001 0.00464 0.00588 0.01971 0.03680 - Eigenvalues --- 0.04413 0.05738 0.06074 0.10990 0.12357 - Eigenvalues --- 0.14663 0.16013 0.16318 0.17802 0.22520 - Eigenvalues --- 0.26393 0.30993 0.32546 0.32655 0.33482 - Eigenvalues --- 0.33907 0.39185 0.60123 2.222971000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-2.45651730D-04 EMin= 1.00264482D-05 - Quartic linear search produced a step of -0.61236. - Iteration 1 RMS(Cart)= 0.11623183 RMS(Int)= 0.10325055 - Iteration 2 RMS(Cart)= 0.11030848 RMS(Int)= 0.04782736 - Iteration 3 RMS(Cart)= 0.09372497 RMS(Int)= 0.00431805 - Iteration 4 RMS(Cart)= 0.00527932 RMS(Int)= 0.00004503 - Iteration 5 RMS(Cart)= 0.00001490 RMS(Int)= 0.00004433 - Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004433 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 8.06D-01 DCOld= 1.00D+10 DXMaxT= 2.04D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.64427 -0.00384 -0.00358 -0.00506 -0.00864 2.63564 - R2 1.83684 -0.00686 -0.00016 -0.01536 -0.01552 1.82132 - R3 2.19858 -0.00156 0.00000 0.00000 0.00000 2.19858 - R4 2.83035 0.00119 0.00381 -0.00003 0.00378 2.83413 - R5 2.58636 0.00465 0.00000 0.00000 0.00000 2.58636 - R6 2.05786 -0.00270 -0.00591 0.00371 -0.00220 2.05566 - R7 2.05411 -0.00027 0.00065 -0.00278 -0.00212 2.05199 - R8 2.07391 -0.00153 -0.00150 -0.00292 -0.00442 2.06949 - R9 2.06859 -0.00424 -0.00204 -0.00941 -0.01145 2.05714 - R10 2.06553 -0.00272 0.00343 -0.01707 -0.01364 2.05189 - A1 1.81284 -0.00567 -0.00381 -0.02203 -0.02584 1.78701 - A2 1.79088 0.00202 0.02748 -0.01519 0.01229 1.80317 - A3 1.84000 -0.00142 0.02157 -0.01539 0.00618 1.84618 - A4 2.02665 0.00035 0.00131 -0.00375 -0.00253 2.02412 - A5 2.03843 -0.00007 -0.00253 -0.00205 -0.00463 2.03380 - A6 1.74492 0.00149 -0.01147 0.02344 0.01204 1.75695 - A7 1.78633 0.00020 -0.00967 0.00193 -0.00771 1.77862 - A8 1.97492 -0.00041 0.00014 -0.00042 -0.00022 1.97470 - A9 1.92026 0.00124 0.00466 0.00218 0.00682 1.92709 - A10 1.95330 -0.00132 -0.00115 -0.01044 -0.01157 1.94173 - A11 1.93305 0.00198 0.00648 0.00412 0.01059 1.94364 - A12 1.88204 -0.00026 -0.01086 0.01190 0.00106 1.88310 - A13 1.87263 -0.00072 0.00031 0.00144 0.00172 1.87435 - A14 1.90006 -0.00098 0.00001 -0.00861 -0.00857 1.89149 - A15 2.57727 0.01679 0.00000 0.00000 0.00000 2.57727 - D1 -1.86619 0.00089 0.02762 -0.00782 0.01981 -1.84638 - D2 1.48884 -0.00164 -0.24124 0.23561 -0.00563 1.48321 - D3 3.11240 -0.00002 -0.00164 -0.00336 -0.00503 3.10736 - D4 1.02037 0.00033 0.00965 -0.01302 -0.00338 1.01699 - D5 -1.10336 0.00109 0.00584 0.00234 0.00819 -1.09518 - D6 1.19954 -0.00111 -0.00185 -0.02040 -0.02224 1.17729 - D7 -0.89249 -0.00075 0.00944 -0.03006 -0.02059 -0.91308 - D8 -3.01622 0.00001 0.00563 -0.01470 -0.00903 -3.02525 - D9 -1.20167 -0.00076 -0.00053 -0.01225 -0.01281 -1.21447 - D10 2.98949 -0.00041 0.01077 -0.02191 -0.01116 2.97834 - D11 0.86576 0.00036 0.00695 -0.00655 0.00041 0.86617 - D12 -1.86041 -0.00027 -0.19887 -0.37487 -0.57380 -2.43421 - D13 0.24816 0.00022 -0.19451 -0.37469 -0.56902 -0.32086 - D14 2.28261 0.00034 -0.20080 -0.36674 -0.56766 1.71495 - Item Value Threshold Converged? - Maximum Force 0.006864 0.002500 NO - RMS Force 0.002079 0.001667 NO - Maximum Displacement 0.806291 0.010000 NO - RMS Displacement 0.316252 0.006667 NO - Predicted change in Energy=-6.037395D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:27:30 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.175543 0.886817 0.131632 - 2 8 0 1.915863 -0.448905 0.437663 - 3 6 0 -0.394019 -0.660543 -0.295350 - 4 6 0 -1.374678 0.322407 0.271560 - 5 1 0 0.753722 -0.503673 0.433529 - 6 1 0 -0.027765 -0.444566 -1.296618 - 7 1 0 -0.616270 -1.711978 -0.139799 - 8 1 0 -2.317645 0.284909 -0.284063 - 9 1 0 -0.992169 1.339897 0.212956 - 10 1 0 -1.600952 0.101102 1.310218 - 11 1 0 2.478470 0.834533 -0.781828 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.394719 0.000000 - 3 C 3.029733 2.432623 0.000000 - 4 C 3.597528 3.383810 1.499757 0.000000 - 5 H 2.011511 1.163438 1.368643 2.288827 0.000000 - 6 H 2.943984 2.604887 1.087808 2.204905 1.899375 - 7 H 3.823823 2.887994 1.085867 2.209778 1.914571 - 8 H 4.552343 4.356829 2.143442 1.095130 3.251168 - 9 H 3.200983 3.421543 2.148935 1.088593 2.548635 - 10 H 4.033401 3.664948 2.148171 1.085811 2.584342 - 11 H 0.963800 1.857660 3.274616 4.027239 2.498529 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.814085 0.000000 - 8 H 2.607863 2.627365 0.000000 - 9 H 2.528478 3.095105 1.765478 0.000000 - 10 H 3.093261 2.521786 1.757602 1.763296 0.000000 - 11 H 2.860475 4.058859 4.853100 3.645591 4.642872 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.23D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.691182 -0.664970 0.091461 - 2 8 0 1.299183 0.598850 -0.349374 - 3 6 0 -1.040080 0.626695 0.317504 - 4 6 0 -1.893559 -0.507236 -0.167312 - 5 1 0 0.138198 0.526673 -0.371581 - 6 1 0 -0.681605 0.549131 1.341616 - 7 1 0 -1.368817 1.627782 0.055088 - 8 1 0 -2.850620 -0.519625 0.364843 - 9 1 0 -1.406403 -1.466571 -0.001817 - 10 1 0 -2.112412 -0.412725 -1.226630 - 11 1 0 1.960577 -0.492462 1.000624 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.4810778 3.2131732 2.8742408 - Leave Link 202 at Thu May 23 11:27:30 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 126.8393466362 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:27:30 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.07D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:27:30 2019, MaxMem= 671088640 cpu: 4.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:27:30 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999814 0.018613 0.001747 -0.004671 Ang= 2.21 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999328 -0.031342 -0.013443 0.013400 Ang= -4.20 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 3.88D-01 - Max alpha theta= 13.047 degrees. - Max beta theta= 13.658 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - Leave Link 401 at Thu May 23 11:27:30 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.661207173570 - DIIS: error= 5.20D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.661207173570 IErMin= 1 ErrMin= 5.20D-03 - ErrMax= 5.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-02 BMatP= 2.72D-02 - IDIUse=3 WtCom= 9.48D-01 WtEn= 5.20D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.895 Goal= None Shift= 0.000 - Gap= 19.863 Goal= None Shift= 0.000 - GapD= 19.863 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.47D-04 MaxDP=7.34D-03 OVMax= 3.61D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.670821608927 Delta-E= -0.009614435357 Rises=F Damp=F - DIIS: error= 8.79D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.670821608927 IErMin= 2 ErrMin= 8.79D-04 - ErrMax= 8.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-03 BMatP= 2.72D-02 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.79D-03 - Coeff-Com: -0.586D-01 0.106D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.581D-01 0.106D+01 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.24D-04 MaxDP=3.90D-03 DE=-9.61D-03 OVMax= 1.35D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.671154060440 Delta-E= -0.000332451513 Rises=F Damp=F - DIIS: error= 1.36D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.671154060440 IErMin= 2 ErrMin= 8.79D-04 - ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-03 BMatP= 1.91D-03 - IDIUse=3 WtCom= 2.13D-01 WtEn= 7.87D-01 - Coeff-Com: -0.927D-01 0.616D+00 0.476D+00 - Coeff-En: 0.000D+00 0.177D+00 0.823D+00 - Coeff: -0.198D-01 0.271D+00 0.749D+00 - Gap= 0.346 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.03D-04 MaxDP=3.66D-03 DE=-3.32D-04 OVMax= 1.04D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -230.671273910310 Delta-E= -0.000119849870 Rises=F Damp=F - DIIS: error= 1.17D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.671273910310 IErMin= 2 ErrMin= 8.79D-04 - ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-03 BMatP= 1.91D-03 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 - Coeff-Com: -0.150D-01-0.474D-01 0.493D+00 0.569D+00 - Coeff-En: 0.000D+00 0.000D+00 0.435D+00 0.565D+00 - Coeff: -0.148D-01-0.468D-01 0.492D+00 0.569D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=4.91D-05 MaxDP=1.85D-03 DE=-1.20D-04 OVMax= 5.02D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.671629477885 Delta-E= -0.000355567576 Rises=F Damp=F - DIIS: error= 8.03D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.671629477885 IErMin= 5 ErrMin= 8.03D-05 - ErrMax= 8.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 1.91D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.530D-02-0.950D-01 0.140D+00 0.227D+00 0.723D+00 - Coeff: 0.530D-02-0.950D-01 0.140D+00 0.227D+00 0.723D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=8.33D-06 MaxDP=2.49D-04 DE=-3.56D-04 OVMax= 8.94D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.671633437849 Delta-E= -0.000003959964 Rises=F Damp=F - DIIS: error= 3.47D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.671633437849 IErMin= 6 ErrMin= 3.47D-05 - ErrMax= 3.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 1.39D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.359D-02-0.251D-01-0.124D-01 0.466D-02 0.256D+00 0.773D+00 - Coeff: 0.359D-02-0.251D-01-0.124D-01 0.466D-02 0.256D+00 0.773D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=3.49D-06 MaxDP=9.53D-05 DE=-3.96D-06 OVMax= 8.84D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.671634163761 Delta-E= -0.000000725912 Rises=F Damp=F - DIIS: error= 1.74D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.671634163761 IErMin= 7 ErrMin= 1.74D-05 - ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-07 BMatP= 1.62D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.124D-03 0.790D-02-0.238D-01-0.347D-01-0.656D-01 0.189D+00 - Coeff-Com: 0.927D+00 - Coeff: 0.124D-03 0.790D-02-0.238D-01-0.347D-01-0.656D-01 0.189D+00 - Coeff: 0.927D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=2.30D-06 MaxDP=7.23D-05 DE=-7.26D-07 OVMax= 4.99D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.671634390854 Delta-E= -0.000000227093 Rises=F Damp=F - DIIS: error= 8.48D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.671634390854 IErMin= 8 ErrMin= 8.48D-06 - ErrMax= 8.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-08 BMatP= 2.87D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.750D-03 0.839D-02-0.474D-02-0.132D-01-0.847D-01-0.900D-01 - Coeff-Com: 0.279D+00 0.906D+00 - Coeff: -0.750D-03 0.839D-02-0.474D-02-0.132D-01-0.847D-01-0.900D-01 - Coeff: 0.279D+00 0.906D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.40D-06 MaxDP=5.54D-05 DE=-2.27D-07 OVMax= 3.87D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.671634471868 Delta-E= -0.000000081014 Rises=F Damp=F - DIIS: error= 5.51D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.671634471868 IErMin= 9 ErrMin= 5.51D-06 - ErrMax= 5.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 6.68D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.155D-03-0.439D-02 0.917D-02 0.136D-01 0.341D-01-0.201D-01 - Coeff-Com: -0.367D+00-0.117D+00 0.145D+01 - Coeff: 0.155D-03-0.439D-02 0.917D-02 0.136D-01 0.341D-01-0.201D-01 - Coeff: -0.367D+00-0.117D+00 0.145D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.22D-06 MaxDP=5.13D-05 DE=-8.10D-08 OVMax= 3.22D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.671634505699 Delta-E= -0.000000033831 Rises=F Damp=F - DIIS: error= 1.89D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.671634505699 IErMin=10 ErrMin= 1.89D-06 - ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 1.70D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.141D-03-0.153D-02 0.487D-03 0.173D-02 0.149D-01 0.202D-01 - Coeff-Com: -0.572D-01-0.161D+00-0.264D-02 0.118D+01 - Coeff: 0.141D-03-0.153D-02 0.487D-03 0.173D-02 0.149D-01 0.202D-01 - Coeff: -0.572D-01-0.161D+00-0.264D-02 0.118D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=4.54D-07 MaxDP=2.02D-05 DE=-3.38D-08 OVMax= 1.19D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.671634510108 Delta-E= -0.000000004409 Rises=F Damp=F - DIIS: error= 5.60D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.671634510108 IErMin=11 ErrMin= 5.60D-07 - ErrMax= 5.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 2.08D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.204D-04 0.629D-03-0.140D-02-0.203D-02-0.433D-02 0.400D-02 - Coeff-Com: 0.528D-01 0.781D-02-0.221D+00 0.451D-01 0.112D+01 - Coeff: -0.204D-04 0.629D-03-0.140D-02-0.203D-02-0.433D-02 0.400D-02 - Coeff: 0.528D-01 0.781D-02-0.221D+00 0.451D-01 0.112D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.41D-07 MaxDP=6.32D-06 DE=-4.41D-09 OVMax= 3.30D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.671634510546 Delta-E= -0.000000000437 Rises=F Damp=F - DIIS: error= 1.73D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.671634510546 IErMin=12 ErrMin= 1.73D-07 - ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-11 BMatP= 2.53D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.213D-04 0.309D-03-0.279D-03-0.533D-03-0.251D-02-0.203D-02 - Coeff-Com: 0.164D-01 0.199D-01-0.382D-01-0.132D+00 0.239D+00 0.900D+00 - Coeff: -0.213D-04 0.309D-03-0.279D-03-0.533D-03-0.251D-02-0.203D-02 - Coeff: 0.164D-01 0.199D-01-0.382D-01-0.132D+00 0.239D+00 0.900D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=3.14D-08 MaxDP=1.12D-06 DE=-4.37D-10 OVMax= 8.42D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.671634510585 Delta-E= -0.000000000039 Rises=F Damp=F - DIIS: error= 1.25D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.671634510585 IErMin=13 ErrMin= 1.25D-07 - ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-12 BMatP= 4.26D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.123D-05-0.857D-04 0.229D-03 0.336D-03 0.541D-03-0.149D-02 - Coeff-Com: -0.709D-02 0.782D-03 0.393D-01-0.326D-01-0.176D+00 0.864D-01 - Coeff-Com: 0.109D+01 - Coeff: 0.123D-05-0.857D-04 0.229D-03 0.336D-03 0.541D-03-0.149D-02 - Coeff: -0.709D-02 0.782D-03 0.393D-01-0.326D-01-0.176D+00 0.864D-01 - Coeff: 0.109D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=1.83D-08 MaxDP=4.72D-07 DE=-3.90D-11 OVMax= 4.22D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.671634510590 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 3.97D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.671634510590 IErMin=14 ErrMin= 3.97D-08 - ErrMax= 3.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-12 BMatP= 9.35D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.470D-05-0.787D-04 0.881D-04 0.165D-03 0.618D-03-0.352D-04 - Coeff-Com: -0.426D-02-0.440D-02 0.146D-01 0.195D-01-0.728D-01-0.174D+00 - Coeff-Com: 0.231D+00 0.989D+00 - Coeff: 0.470D-05-0.787D-04 0.881D-04 0.165D-03 0.618D-03-0.352D-04 - Coeff: -0.426D-02-0.440D-02 0.146D-01 0.195D-01-0.728D-01-0.174D+00 - Coeff: 0.231D+00 0.989D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=7.72D-09 MaxDP=2.15D-07 DE=-5.91D-12 OVMax= 1.84D-06 - - SCF Done: E(UM062X) = -230.671634511 A.U. after 14 cycles - NFock= 14 Conv=0.77D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294625725851D+02 PE=-7.949024425671D+02 EE= 2.079288888352D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:27:47 2019, MaxMem= 671088640 cpu: 123.2 elap: 16.7 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:27:47 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:27:47 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:27:51 2019, MaxMem= 671088640 cpu: 66.7 elap: 3.4 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-6.05137348D-01-1.05417001D-02 7.00930817D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000172371 -0.000295298 0.000229217 - 2 8 -0.002755806 0.001846247 0.008422302 - 3 6 -0.004917999 0.002023289 0.001053058 - 4 6 -0.000010691 0.000019621 -0.001016248 - 5 1 0.009278660 -0.003400564 -0.010782993 - 6 1 -0.001022129 -0.001098223 0.001588500 - 7 1 0.000096953 -0.000511842 -0.000188959 - 8 1 0.000490337 0.000655562 0.000092795 - 9 1 -0.000282080 0.000354733 -0.000282062 - 10 1 -0.000704777 -0.000105505 0.001831675 - 11 1 -0.000000097 0.000511980 -0.000947285 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.010782993 RMS 0.003198143 - Leave Link 716 at Thu May 23 11:27:51 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.016643133 RMS 0.002836683 - Search for a local minimum. - Step number 17 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .67487D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 14 17 15 - DE= 6.57D-05 DEPred=-6.04D-05 R=-1.09D+00 - Trust test=-1.09D+00 RLast= 5.85D-01 DXMaxT set to 1.02D-01 - ITU= -1 -1 1 0 -1 -1 1 -1 0 -1 1 1 1 1 1 1 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.56016. - Iteration 1 RMS(Cart)= 0.04068523 RMS(Int)= 0.00340144 - Iteration 2 RMS(Cart)= 0.00750019 RMS(Int)= 0.00006593 - Iteration 3 RMS(Cart)= 0.00008263 RMS(Int)= 0.00001676 - Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001676 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 9.14D-02 DCOld= 1.00D+10 DXMaxT= 1.02D-01 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63564 0.00036 0.00157 0.00000 0.00157 2.63720 - R2 1.82132 0.00086 0.00855 0.00000 0.00855 1.82986 - R3 2.19858 -0.00281 0.00000 0.00000 0.00000 2.19858 - R4 2.83413 0.00115 0.00137 0.00000 0.00137 2.83550 - R5 2.58636 0.00354 0.00000 0.00000 0.00000 2.58636 - R6 2.05566 -0.00202 -0.00418 0.00000 -0.00418 2.05148 - R7 2.05199 0.00045 0.00179 0.00000 0.00179 2.05378 - R8 2.06949 -0.00049 0.00110 0.00000 0.00110 2.07060 - R9 2.05714 0.00024 0.00455 0.00000 0.00455 2.06169 - R10 2.05189 0.00192 0.01078 0.00000 0.01078 2.06267 - A1 1.78701 0.00098 0.01099 0.00000 0.01099 1.79799 - A2 1.80317 -0.00109 0.01825 0.00000 0.01825 1.82142 - A3 1.84618 -0.00061 0.01627 0.00000 0.01628 1.86245 - A4 2.02412 0.00003 0.00261 0.00000 0.00258 2.02670 - A5 2.03380 0.00052 0.00028 0.00000 0.00029 2.03409 - A6 1.75695 0.00045 -0.01723 0.00000 -0.01722 1.73973 - A7 1.77862 0.00008 -0.00453 0.00000 -0.00450 1.77412 - A8 1.97470 -0.00050 0.00025 0.00000 0.00028 1.97499 - A9 1.92709 0.00026 0.00044 0.00000 0.00044 1.92753 - A10 1.94173 0.00010 0.00542 0.00000 0.00543 1.94716 - A11 1.94364 0.00059 -0.00001 0.00000 0.00000 1.94364 - A12 1.88310 -0.00055 -0.01053 0.00000 -0.01053 1.87256 - A13 1.87435 -0.00024 -0.00068 0.00000 -0.00068 1.87367 - A14 1.89149 -0.00021 0.00481 0.00000 0.00483 1.89631 - A15 2.57727 0.01664 0.00000 0.00000 -0.00000 2.57727 - D1 -1.84638 0.00064 0.01417 0.00000 0.01417 -1.83221 - D2 1.48321 -0.00057 -0.21752 0.00000 -0.21752 1.26569 - D3 3.10736 -0.00021 0.00132 0.00000 0.00132 3.10868 - D4 1.01699 0.00024 0.01072 0.00000 0.01072 1.02771 - D5 -1.09518 0.00003 0.00075 0.00000 0.00076 -1.09442 - D6 1.17729 -0.00039 0.01077 0.00000 0.01077 1.18807 - D7 -0.91308 0.00007 0.02017 0.00000 0.02017 -0.89291 - D8 -3.02525 -0.00014 0.01021 0.00000 0.01021 -3.01503 - D9 -1.21447 -0.00025 0.00669 0.00000 0.00668 -1.20779 - D10 2.97834 0.00020 0.01610 0.00000 0.01608 2.99442 - D11 0.86617 -0.00000 0.00613 0.00000 0.00613 0.87229 - D12 -2.43421 0.00059 0.13950 0.00000 0.13947 -2.29474 - D13 -0.32086 0.00058 0.14081 0.00000 0.14088 -0.17998 - D14 1.71495 0.00023 0.13430 0.00000 0.13426 1.84921 - Item Value Threshold Converged? - Maximum Force 0.002020 0.002500 YES - RMS Force 0.000675 0.001667 YES - Maximum Displacement 0.091439 0.010000 NO - RMS Displacement 0.043732 0.006667 NO - Predicted change in Energy=-1.062888D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:27:51 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.134299 0.895888 0.084262 - 2 8 0 1.914919 -0.424242 0.480091 - 3 6 0 -0.381590 -0.655945 -0.288032 - 4 6 0 -1.368722 0.323386 0.275818 - 5 1 0 0.757639 -0.542394 0.461933 - 6 1 0 0.020623 -0.418598 -1.268040 - 7 1 0 -0.619634 -1.709485 -0.167419 - 8 1 0 -2.298087 0.306908 -0.304352 - 9 1 0 -0.984300 1.343902 0.243423 - 10 1 0 -1.625165 0.079588 1.308392 - 11 1 0 2.450119 0.800992 -0.826177 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.395548 0.000000 - 3 C 2.979343 2.432623 0.000000 - 4 C 3.554660 3.373867 1.500482 0.000000 - 5 H 2.026446 1.163438 1.368643 2.303394 0.000000 - 6 H 2.832706 2.577665 1.085599 2.205520 1.884497 - 7 H 3.799402 2.914632 1.086812 2.211370 1.911822 - 8 H 4.488203 4.347339 2.144834 1.095714 3.262816 - 9 H 3.154633 3.404089 2.155247 1.091001 2.576861 - 10 H 4.037129 3.670439 2.153150 1.091517 2.604056 - 11 H 0.968322 1.869217 3.229681 4.003254 2.515632 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.813198 0.000000 - 8 H 2.613708 2.627127 0.000000 - 9 H 2.529980 3.102409 1.761094 0.000000 - 10 H 3.097549 2.527823 1.762226 1.772951 0.000000 - 11 H 2.754105 4.019930 4.802279 3.637861 4.656688 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.96D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.655356 -0.670787 0.102571 - 2 8 0 1.305152 0.594335 -0.371113 - 3 6 0 -1.020450 0.617299 0.342120 - 4 6 0 -1.883345 -0.492390 -0.182712 - 5 1 0 0.141770 0.587237 -0.380046 - 6 1 0 -0.618361 0.478533 1.340916 - 7 1 0 -1.367128 1.630732 0.157922 - 8 1 0 -2.822557 -0.545178 0.379143 - 9 1 0 -1.392630 -1.461979 -0.085870 - 10 1 0 -2.139995 -0.334286 -1.231780 - 11 1 0 1.937606 -0.492898 1.011602 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.3576537 3.2596826 2.9271263 - Leave Link 202 at Thu May 23 11:27:51 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 127.1060740239 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:27:51 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.05D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:27:51 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:27:51 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999968 0.007683 0.000791 -0.001831 Ang= 0.91 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999936 -0.010922 -0.000961 0.002844 Ang= -1.30 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 4.40D-01 - Max alpha theta= 3.299 degrees. - Max beta theta= 3.444 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - Leave Link 401 at Thu May 23 11:27:51 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.671789261468 - DIIS: error= 1.33D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.671789261468 IErMin= 1 ErrMin= 1.33D-04 - ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-05 BMatP= 3.45D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.901 Goal= None Shift= 0.000 - Gap= 19.823 Goal= None Shift= 0.000 - RMSDP=1.66D-05 MaxDP=4.28D-04 OVMax= 8.99D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -230.671798888716 Delta-E= -0.000009627248 Rises=F Damp=F - DIIS: error= 2.79D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.671798888716 IErMin= 2 ErrMin= 2.79D-05 - ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 3.45D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.528D-01 0.105D+01 - Coeff: -0.528D-01 0.105D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=4.17D-06 MaxDP=1.50D-04 DE=-9.63D-06 OVMax= 4.79D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -230.671799301724 Delta-E= -0.000000413008 Rises=F Damp=F - DIIS: error= 2.96D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.671799301724 IErMin= 2 ErrMin= 2.79D-05 - ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 1.51D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.590D-01 0.526D+00 0.533D+00 - Coeff: -0.590D-01 0.526D+00 0.533D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.76D-06 MaxDP=6.46D-05 DE=-4.13D-07 OVMax= 2.00D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -230.671799549029 Delta-E= -0.000000247305 Rises=F Damp=F - DIIS: error= 9.06D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.671799549029 IErMin= 4 ErrMin= 9.06D-06 - ErrMax= 9.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 1.28D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.151D-01 0.205D-01 0.208D+00 0.787D+00 - Coeff: -0.151D-01 0.205D-01 0.208D+00 0.787D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=7.72D-07 MaxDP=2.03D-05 DE=-2.47D-07 OVMax= 1.11D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.671799584356 Delta-E= -0.000000035327 Rises=F Damp=F - DIIS: error= 3.40D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.671799584356 IErMin= 5 ErrMin= 3.40D-06 - ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 1.13D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.136D-02-0.626D-01 0.963D-02 0.323D+00 0.729D+00 - Coeff: 0.136D-02-0.626D-01 0.963D-02 0.323D+00 0.729D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=4.02D-07 MaxDP=1.19D-05 DE=-3.53D-08 OVMax= 7.52D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -230.671799592964 Delta-E= -0.000000008608 Rises=F Damp=F - DIIS: error= 1.93D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.671799592964 IErMin= 6 ErrMin= 1.93D-06 - ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-09 BMatP= 2.05D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.385D-02-0.339D-01-0.454D-01-0.263D-01 0.340D+00 0.761D+00 - Coeff: 0.385D-02-0.339D-01-0.454D-01-0.263D-01 0.340D+00 0.761D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=2.51D-07 MaxDP=9.19D-06 DE=-8.61D-09 OVMax= 5.21D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -230.671799596482 Delta-E= -0.000000003518 Rises=F Damp=F - DIIS: error= 1.06D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.671799596482 IErMin= 7 ErrMin= 1.06D-06 - ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-10 BMatP= 5.27D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.136D-02 0.218D-01 0.449D-02-0.664D-01-0.226D+00-0.166D+00 - Coeff-Com: 0.143D+01 - Coeff: -0.136D-02 0.218D-01 0.449D-02-0.664D-01-0.226D+00-0.166D+00 - Coeff: 0.143D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=2.40D-07 MaxDP=1.07D-05 DE=-3.52D-09 OVMax= 5.86D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -230.671799598187 Delta-E= -0.000000001705 Rises=F Damp=F - DIIS: error= 5.48D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.671799598187 IErMin= 8 ErrMin= 5.48D-07 - ErrMax= 5.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 7.47D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.123D-02 0.129D-01 0.949D-02-0.575D-02-0.126D+00-0.221D+00 - Coeff-Com: 0.341D+00 0.991D+00 - Coeff: -0.123D-02 0.129D-01 0.949D-02-0.575D-02-0.126D+00-0.221D+00 - Coeff: 0.341D+00 0.991D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.09D-07 MaxDP=4.91D-06 DE=-1.71D-09 OVMax= 2.67D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.671799598538 Delta-E= -0.000000000350 Rises=F Damp=F - DIIS: error= 2.01D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.671799598538 IErMin= 9 ErrMin= 2.01D-07 - ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-11 BMatP= 2.15D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.120D-03-0.428D-02-0.438D-03 0.235D-01 0.493D-01-0.377D-02 - Coeff-Com: -0.390D+00 0.219D+00 0.111D+01 - Coeff: 0.120D-03-0.428D-02-0.438D-03 0.235D-01 0.493D-01-0.377D-02 - Coeff: -0.390D+00 0.219D+00 0.111D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=6.23D-08 MaxDP=2.72D-06 DE=-3.50D-10 OVMax= 1.53D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.671799598612 Delta-E= -0.000000000074 Rises=F Damp=F - DIIS: error= 4.96D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.671799598612 IErMin=10 ErrMin= 4.96D-08 - ErrMax= 4.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-12 BMatP= 4.71D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.126D-03-0.179D-02-0.110D-02 0.315D-02 0.194D-01 0.209D-01 - Coeff-Com: -0.733D-01-0.867D-01 0.122D+00 0.998D+00 - Coeff: 0.126D-03-0.179D-02-0.110D-02 0.315D-02 0.194D-01 0.209D-01 - Coeff: -0.733D-01-0.867D-01 0.122D+00 0.998D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.22D-08 MaxDP=4.57D-07 DE=-7.45D-11 OVMax= 2.91D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -230.671799598612 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 1.87D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=10 EnMin= -230.671799598612 IErMin=11 ErrMin= 1.87D-08 - ErrMax= 1.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-13 BMatP= 3.11D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.148D-04 0.512D-03-0.627D-04-0.257D-02-0.543D-02-0.655D-03 - Coeff-Com: 0.487D-01-0.313D-01-0.129D+00 0.460D-01 0.107D+01 - Coeff: -0.148D-04 0.512D-03-0.627D-04-0.257D-02-0.543D-02-0.655D-03 - Coeff: 0.487D-01-0.313D-01-0.129D+00 0.460D-01 0.107D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=3.83D-09 MaxDP=9.03D-08 DE= 3.98D-13 OVMax= 7.43D-07 - - SCF Done: E(UM062X) = -230.671799599 A.U. after 11 cycles - NFock= 11 Conv=0.38D-08 -V/T= 2.0054 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294344549041D+02 PE=-7.954177042596D+02 EE= 2.082053757330D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:28:08 2019, MaxMem= 671088640 cpu: 124.5 elap: 16.1 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:28:08 2019, MaxMem= 671088640 cpu: 3.6 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:28:08 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:28:11 2019, MaxMem= 671088640 cpu: 62.1 elap: 3.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-5.96127478D-01 7.56318451D-03 7.10844738D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000061358 -0.001164498 -0.002118541 - 2 8 -0.000850958 0.001393437 0.007123881 - 3 6 -0.005589928 0.000030827 0.002468387 - 4 6 -0.000227012 0.000689545 0.001251969 - 5 1 0.008824097 0.000865712 -0.010860158 - 6 1 -0.001269673 -0.000799086 0.000191816 - 7 1 -0.000165977 0.000412023 -0.000549246 - 8 1 0.000620727 -0.000250040 0.000356206 - 9 1 0.000223273 -0.001573102 0.000438564 - 10 1 0.000098411 0.000988016 -0.001601854 - 11 1 -0.001601602 -0.000592833 0.003298976 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.010860158 RMS 0.003107595 - Leave Link 716 at Thu May 23 11:28:11 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.016776334 RMS 0.003004267 - Search for a local minimum. - Step number 18 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .11721D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 13 14 17 15 18 - ITU= 0 -1 -1 1 0 -1 -1 1 -1 0 -1 1 1 1 1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00001 0.00371 0.00574 0.02004 0.03569 - Eigenvalues --- 0.04313 0.05478 0.06119 0.11073 0.12209 - Eigenvalues --- 0.14380 0.15861 0.16307 0.18268 0.21477 - Eigenvalues --- 0.27777 0.30691 0.32418 0.33004 0.33300 - Eigenvalues --- 0.33936 0.39391 0.59748 1.464501000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-9.30234035D-04 EMin= 7.63370695D-06 - Quartic linear search produced a step of 0.19622. - Iteration 1 RMS(Cart)= 0.18241436 RMS(Int)= 0.08976984 - Iteration 2 RMS(Cart)= 0.12509295 RMS(Int)= 0.03350366 - Iteration 3 RMS(Cart)= 0.06139127 RMS(Int)= 0.00197109 - Iteration 4 RMS(Cart)= 0.00258919 RMS(Int)= 0.00006573 - Iteration 5 RMS(Cart)= 0.00000501 RMS(Int)= 0.00006569 - Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006569 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 9.01D-01 DCOld= 1.00D+10 DXMaxT= 1.02D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63720 -0.00221 -0.00024 0.00537 0.00513 2.64233 - R2 1.82986 -0.00356 -0.00132 0.00262 0.00130 1.83116 - R3 2.19858 -0.00242 -0.00000 0.00000 -0.00000 2.19858 - R4 2.83550 -0.00044 -0.00021 -0.00118 -0.00139 2.83411 - R5 2.58636 0.00391 -0.00000 0.00000 0.00000 2.58636 - R6 2.05148 -0.00083 0.00064 -0.00277 -0.00212 2.04936 - R7 2.05378 -0.00041 -0.00028 0.00158 0.00131 2.05508 - R8 2.07060 -0.00070 -0.00017 -0.00051 -0.00068 2.06992 - R9 2.06169 -0.00142 -0.00070 0.00170 0.00100 2.06269 - R10 2.06267 -0.00177 -0.00166 0.00394 0.00228 2.06495 - A1 1.79799 -0.00174 -0.00169 -0.00472 -0.00641 1.79158 - A2 1.82142 -0.00320 -0.00281 -0.00273 -0.00554 1.81588 - A3 1.86245 -0.00201 -0.00251 -0.01921 -0.02176 1.84069 - A4 2.02670 -0.00019 -0.00041 0.00233 0.00202 2.02872 - A5 2.03409 0.00059 -0.00004 0.00411 0.00388 2.03797 - A6 1.73973 0.00134 0.00266 0.03200 0.03473 1.77446 - A7 1.77412 0.00088 0.00070 -0.01572 -0.01512 1.75901 - A8 1.97499 -0.00049 -0.00003 -0.00364 -0.00362 1.97137 - A9 1.92753 -0.00030 -0.00007 -0.00005 -0.00012 1.92741 - A10 1.94716 -0.00091 -0.00083 0.00282 0.00199 1.94915 - A11 1.94364 0.00110 0.00000 -0.00669 -0.00669 1.93695 - A12 1.87256 0.00065 0.00162 -0.00099 0.00063 1.87319 - A13 1.87367 -0.00026 0.00010 0.00288 0.00298 1.87665 - A14 1.89631 -0.00029 -0.00074 0.00227 0.00153 1.89785 - A15 2.57727 0.01678 -0.00000 0.00000 0.00000 2.57727 - D1 -1.83221 0.00069 -0.00218 -0.03079 -0.03298 -1.86518 - D2 1.26569 0.00026 0.03351 0.18510 0.21861 1.48430 - D3 3.10868 -0.00005 -0.00020 0.02048 0.02026 3.12894 - D4 1.02771 -0.00009 -0.00165 0.01993 0.01826 1.04596 - D5 -1.09442 0.00014 -0.00011 0.01974 0.01961 -1.07481 - D6 1.18807 -0.00032 -0.00166 -0.00760 -0.00926 1.17881 - D7 -0.89291 -0.00036 -0.00311 -0.00816 -0.01126 -0.90417 - D8 -3.01503 -0.00013 -0.00157 -0.00834 -0.00991 -3.02494 - D9 -1.20779 0.00001 -0.00103 -0.00961 -0.01063 -1.21842 - D10 2.99442 -0.00003 -0.00248 -0.01016 -0.01263 2.98179 - D11 0.87229 0.00020 -0.00094 -0.01035 -0.01128 0.86101 - D12 -2.29474 0.00079 -0.02150 0.51348 0.49222 -1.80252 - D13 -0.17998 0.00041 -0.02168 0.52328 0.50157 0.32158 - D14 1.84921 0.00057 -0.02070 0.52488 0.50397 2.35318 - Item Value Threshold Converged? - Maximum Force 0.003565 0.002500 NO - RMS Force 0.001172 0.001667 YES - Maximum Displacement 0.900961 0.010000 NO - RMS Displacement 0.361157 0.006667 NO - Predicted change in Energy=-9.040721D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:28:11 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.969599 0.901471 0.433287 - 2 8 0 1.921060 -0.471722 0.174201 - 3 6 0 -0.437857 -0.806380 -0.316884 - 4 6 0 -1.200847 0.372849 0.208949 - 5 1 0 0.793349 -0.738706 0.277031 - 6 1 0 -0.175826 -0.777504 -1.368832 - 7 1 0 -0.768202 -1.789237 0.011030 - 8 1 0 -2.204542 0.404827 -0.228512 - 9 1 0 -0.708151 1.314852 -0.038680 - 10 1 0 -1.316555 0.311791 1.293812 - 11 1 0 2.128072 1.277760 -0.445502 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.398263 0.000000 - 3 C 3.045547 2.432623 0.000000 - 4 C 3.222033 3.234318 1.499745 0.000000 - 5 H 2.024392 1.163438 1.368643 2.284077 0.000000 - 6 H 3.266410 2.621333 1.084476 2.205306 1.910410 - 7 H 3.861834 2.999100 1.087504 2.213814 1.900740 - 8 H 4.255360 4.236876 2.143830 1.095353 3.248168 - 9 H 2.750270 3.185894 2.156404 1.091530 2.563450 - 10 H 3.447757 3.514196 2.148664 1.092723 2.566921 - 11 H 0.969009 1.867504 3.308198 3.511250 2.523822 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.810672 0.000000 - 8 H 2.610350 2.633320 0.000000 - 9 H 2.535868 3.105068 1.761638 0.000000 - 10 H 3.094753 2.522011 1.764837 1.775336 0.000000 - 11 H 3.222513 4.243029 4.425002 2.865492 3.977909 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.11D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.559083 -0.691491 -0.018070 - 2 8 0 1.292571 0.675894 -0.137937 - 3 6 0 -1.122948 0.742515 0.142210 - 4 6 0 -1.661887 -0.638971 -0.082022 - 5 1 0 0.151020 0.722809 -0.357591 - 6 1 0 -0.949389 1.027808 1.173991 - 7 1 0 -1.561775 1.541639 -0.450660 - 8 1 0 -2.684006 -0.717967 0.303762 - 9 1 0 -1.062035 -1.393767 0.429738 - 10 1 0 -1.692988 -0.878581 -1.147697 - 11 1 0 1.694945 -0.798432 0.935388 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9059016 3.7242764 3.0583520 - Leave Link 202 at Thu May 23 11:28:11 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 128.3815422628 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:28:11 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.08D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:28:12 2019, MaxMem= 671088640 cpu: 5.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:28:12 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.998535 0.047344 0.016750 -0.020145 Ang= 6.20 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7604 S= 0.5052 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.613468756028 - Leave Link 401 at Thu May 23 11:28:12 2019, MaxMem= 671088640 cpu: 10.6 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.531478862184 - DIIS: error= 1.58D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.531478862184 IErMin= 1 ErrMin= 1.58D-02 - ErrMax= 1.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-01 BMatP= 3.68D-01 - IDIUse=3 WtCom= 8.42D-01 WtEn= 1.58D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=2.10D-03 MaxDP=5.50D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 1 IDiag 1: - E= -230.515849803493 Delta-E= 0.015629058691 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 3.21D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.531478862184 IErMin= 1 ErrMin= 1.58D-02 - ErrMax= 3.21D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.12D-01 BMatP= 3.68D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.664D+00 0.336D+00 - Coeff: 0.664D+00 0.336D+00 - Gap= 0.372 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.45D-03 MaxDP=3.19D-02 DE= 1.56D-02 OVMax= 2.31D-01 - - Cycle 3 Pass 1 IDiag 1: - E= -230.654348389720 Delta-E= -0.138498586227 Rises=F Damp=F - DIIS: error= 1.43D-02 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.654348389720 IErMin= 3 ErrMin= 1.43D-02 - ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.27D-02 BMatP= 3.68D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.412D-01 0.214D+00 0.827D+00 - Coeff: -0.412D-01 0.214D+00 0.827D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.267 Goal= None Shift= 0.000 - RMSDP=4.65D-04 MaxDP=1.20D-02 DE=-1.38D-01 OVMax= 3.45D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -230.670265331524 Delta-E= -0.015916941804 Rises=F Damp=F - DIIS: error= 2.61D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.670265331524 IErMin= 4 ErrMin= 2.61D-03 - ErrMax= 2.61D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.30D-03 BMatP= 6.27D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.305D-01 0.472D-01 0.290D+00 0.693D+00 - Coeff: -0.305D-01 0.472D-01 0.290D+00 0.693D+00 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=1.41D-04 MaxDP=4.84D-03 DE=-1.59D-02 OVMax= 2.08D-02 - - Cycle 5 Pass 1 IDiag 1: - E= -230.671274413778 Delta-E= -0.001009082255 Rises=F Damp=F - DIIS: error= 1.28D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.671274413778 IErMin= 5 ErrMin= 1.28D-03 - ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.69D-03 BMatP= 6.30D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.109D-01-0.495D-02 0.467D-01 0.415D+00 0.554D+00 - Coeff: -0.109D-01-0.495D-02 0.467D-01 0.415D+00 0.554D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=6.40D-05 MaxDP=2.59D-03 DE=-1.01D-03 OVMax= 8.16D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.671802319585 Delta-E= -0.000527905806 Rises=F Damp=F - DIIS: error= 3.49D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.671802319585 IErMin= 6 ErrMin= 3.49D-04 - ErrMax= 3.49D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.37D-05 BMatP= 2.69D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.959D-03-0.477D-02-0.305D-01-0.265D-01 0.629D-01 0.998D+00 - Coeff: 0.959D-03-0.477D-02-0.305D-01-0.265D-01 0.629D-01 0.998D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.275 Goal= None Shift= 0.000 - RMSDP=3.97D-05 MaxDP=1.28D-03 DE=-5.28D-04 OVMax= 9.47D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.671883890356 Delta-E= -0.000081570772 Rises=F Damp=F - DIIS: error= 1.61D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.671883890356 IErMin= 7 ErrMin= 1.61D-04 - ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-05 BMatP= 9.37D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.210D-02 0.709D-03-0.925D-02-0.691D-01-0.999D-01-0.133D-01 - Coeff-Com: 0.119D+01 - Coeff: 0.210D-02 0.709D-03-0.925D-02-0.691D-01-0.999D-01-0.133D-01 - Coeff: 0.119D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=2.91D-05 MaxDP=1.17D-03 DE=-8.16D-05 OVMax= 8.43D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.671913641003 Delta-E= -0.000029750646 Rises=F Damp=F - DIIS: error= 9.13D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.671913641003 IErMin= 8 ErrMin= 9.13D-05 - ErrMax= 9.13D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.78D-06 BMatP= 1.72D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.302D-03 0.822D-03 0.274D-02-0.534D-02-0.299D-01-0.180D+00 - Coeff-Com: 0.248D+00 0.963D+00 - Coeff: 0.302D-03 0.822D-03 0.274D-02-0.534D-02-0.299D-01-0.180D+00 - Coeff: 0.248D+00 0.963D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.37D-05 MaxDP=6.13D-04 DE=-2.98D-05 OVMax= 3.40D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.671920580956 Delta-E= -0.000006939954 Rises=F Damp=F - DIIS: error= 5.10D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.671920580956 IErMin= 9 ErrMin= 5.10D-05 - ErrMax= 5.10D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.05D-06 BMatP= 5.78D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.639D-03-0.610D-04 0.495D-02 0.297D-01 0.303D-01-0.708D-01 - Coeff-Com: -0.376D+00 0.453D+00 0.930D+00 - Coeff: -0.639D-03-0.610D-04 0.495D-02 0.297D-01 0.303D-01-0.708D-01 - Coeff: -0.376D+00 0.453D+00 0.930D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=9.22D-06 MaxDP=4.60D-04 DE=-6.94D-06 OVMax= 2.74D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.671923201046 Delta-E= -0.000002620089 Rises=F Damp=F - DIIS: error= 1.89D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.671923201046 IErMin=10 ErrMin= 1.89D-05 - ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.61D-07 BMatP= 2.05D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.115D-03-0.734D-04-0.480D-03 0.563D-03 0.262D-02 0.356D-01 - Coeff-Com: -0.408D-01-0.213D+00-0.152D-01 0.123D+01 - Coeff: -0.115D-03-0.734D-04-0.480D-03 0.563D-03 0.262D-02 0.356D-01 - Coeff: -0.408D-01-0.213D+00-0.152D-01 0.123D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=4.63D-06 MaxDP=2.37D-04 DE=-2.62D-06 OVMax= 1.18D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.671923696144 Delta-E= -0.000000495098 Rises=F Damp=F - DIIS: error= 8.26D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.671923696144 IErMin=11 ErrMin= 8.26D-06 - ErrMax= 8.26D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.36D-08 BMatP= 2.61D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.755D-04-0.139D-04-0.974D-03-0.479D-02-0.447D-02 0.203D-01 - Coeff-Com: 0.515D-01-0.119D+00-0.147D+00 0.215D+00 0.989D+00 - Coeff: 0.755D-04-0.139D-04-0.974D-03-0.479D-02-0.447D-02 0.203D-01 - Coeff: 0.515D-01-0.119D+00-0.147D+00 0.215D+00 0.989D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.41D-06 MaxDP=7.20D-05 DE=-4.95D-07 OVMax= 3.27D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.671923744514 Delta-E= -0.000000048370 Rises=F Damp=F - DIIS: error= 2.56D-06 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.671923744514 IErMin=12 ErrMin= 2.56D-06 - ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.27D-09 BMatP= 3.36D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.195D-04 0.134D-04-0.998D-04-0.857D-03-0.972D-03-0.453D-03 - Coeff-Com: 0.123D-01 0.645D-02-0.244D-01-0.115D+00 0.198D+00 0.926D+00 - Coeff: 0.195D-04 0.134D-04-0.998D-04-0.857D-03-0.972D-03-0.453D-03 - Coeff: 0.123D-01 0.645D-02-0.244D-01-0.115D+00 0.198D+00 0.926D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=3.67D-07 MaxDP=1.62D-05 DE=-4.84D-08 OVMax= 9.49D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.671923749128 Delta-E= -0.000000004614 Rises=F Damp=F - DIIS: error= 9.51D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.671923749128 IErMin=13 ErrMin= 9.51D-07 - ErrMax= 9.51D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-09 BMatP= 5.27D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.101D-04 0.331D-05 0.183D-03 0.810D-03 0.773D-03-0.460D-02 - Coeff-Com: -0.895D-02 0.294D-01 0.237D-01-0.725D-01-0.166D+00 0.213D+00 - Coeff-Com: 0.984D+00 - Coeff: -0.101D-04 0.331D-05 0.183D-03 0.810D-03 0.773D-03-0.460D-02 - Coeff: -0.895D-02 0.294D-01 0.237D-01-0.725D-01-0.166D+00 0.213D+00 - Coeff: 0.984D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.72D-07 MaxDP=6.67D-06 DE=-4.61D-09 OVMax= 4.41D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.671923750060 Delta-E= -0.000000000932 Rises=F Damp=F - DIIS: error= 3.76D-07 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.671923750060 IErMin=14 ErrMin= 3.76D-07 - ErrMax= 3.76D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-10 BMatP= 1.11D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.274D-05-0.821D-06 0.255D-04 0.116D-03 0.145D-03-0.243D-03 - Coeff-Com: -0.184D-02 0.176D-02 0.606D-03 0.182D-01-0.362D-01-0.128D+00 - Coeff-Com: 0.336D-02 0.114D+01 - Coeff: -0.274D-05-0.821D-06 0.255D-04 0.116D-03 0.145D-03-0.243D-03 - Coeff: -0.184D-02 0.176D-02 0.606D-03 0.182D-01-0.362D-01-0.128D+00 - Coeff: 0.336D-02 0.114D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=6.58D-08 MaxDP=1.67D-06 DE=-9.32D-10 OVMax= 1.36D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.671923750187 Delta-E= -0.000000000128 Rises=F Damp=F - DIIS: error= 1.25D-07 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -230.671923750187 IErMin=15 ErrMin= 1.25D-07 - ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-11 BMatP= 1.50D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.750D-06-0.298D-06-0.193D-04-0.917D-04-0.742D-04 0.582D-03 - Coeff-Com: 0.984D-03-0.352D-02-0.374D-02 0.128D-01 0.184D-01-0.439D-01 - Coeff-Com: -0.132D+00 0.123D+00 0.103D+01 - Coeff: 0.750D-06-0.298D-06-0.193D-04-0.917D-04-0.742D-04 0.582D-03 - Coeff: 0.984D-03-0.352D-02-0.374D-02 0.128D-01 0.184D-01-0.439D-01 - Coeff: -0.132D+00 0.123D+00 0.103D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.91D-08 MaxDP=5.38D-07 DE=-1.28D-10 OVMax= 3.02D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.671923750196 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 3.45D-08 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -230.671923750196 IErMin=16 ErrMin= 3.45D-08 - ErrMax= 3.45D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.54D-13 BMatP= 1.39D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.111D-06 0.563D-07 0.289D-06-0.439D-06-0.140D-05-0.520D-04 - Coeff-Com: 0.534D-04 0.212D-03 0.335D-03-0.270D-02 0.110D-02 0.129D-01 - Coeff-Com: 0.136D-01-0.962D-01-0.103D+00 0.117D+01 - Coeff: 0.111D-06 0.563D-07 0.289D-06-0.439D-06-0.140D-05-0.520D-04 - Coeff: 0.534D-04 0.212D-03 0.335D-03-0.270D-02 0.110D-02 0.129D-01 - Coeff: 0.136D-01-0.962D-01-0.103D+00 0.117D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=4.70D-09 MaxDP=1.57D-07 DE=-8.70D-12 OVMax= 7.85D-07 - - SCF Done: E(UM062X) = -230.671923750 A.U. after 16 cycles - NFock= 16 Conv=0.47D-08 -V/T= 2.0054 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294329611127D+02 PE=-7.979736429910D+02 EE= 2.094872158653D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 11:28:34 2019, MaxMem= 671088640 cpu: 140.9 elap: 21.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:28:34 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:28:34 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:28:37 2019, MaxMem= 671088640 cpu: 65.8 elap: 3.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-6.72886981D-01-1.75891577D-01 6.13814215D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000174873 -0.000787850 -0.003945545 - 2 8 0.000710126 0.000865245 0.008532915 - 3 6 -0.004736638 -0.001268949 0.002986544 - 4 6 -0.000833416 -0.000378169 0.002166647 - 5 1 0.006489667 0.004007584 -0.011731971 - 6 1 -0.000732145 -0.000697173 -0.000152848 - 7 1 -0.000511943 0.000670705 -0.000038544 - 8 1 0.000327661 0.000259257 0.000164593 - 9 1 -0.000063076 -0.002021597 0.001295607 - 10 1 0.000264973 0.001444115 -0.002619267 - 11 1 -0.001090083 -0.002093169 0.003341869 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.011731971 RMS 0.003294068 - Leave Link 716 at Thu May 23 11:28:37 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.016564177 RMS 0.002986054 - Search for a local minimum. - Step number 19 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .12297D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 16 18 19 - DE= -1.24D-04 DEPred=-9.04D-04 R= 1.37D-01 - Trust test= 1.37D-01 RLast= 8.95D-01 DXMaxT set to 1.02D-01 - ITU= 0 0 -1 -1 1 0 -1 -1 1 -1 0 -1 1 1 1 1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00004 0.00286 0.00613 0.01998 0.02405 - Eigenvalues --- 0.04258 0.05569 0.05971 0.10790 0.11889 - Eigenvalues --- 0.14477 0.15726 0.16237 0.18408 0.19077 - Eigenvalues --- 0.26128 0.30814 0.32048 0.32906 0.33033 - Eigenvalues --- 0.33558 0.39040 0.59864 1.400651000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-1.12196838D-04 EMin= 4.06642243D-05 - Quartic linear search produced a step of -0.59111. - Iteration 1 RMS(Cart)= 0.06585812 RMS(Int)= 0.11005365 - Iteration 2 RMS(Cart)= 0.10338425 RMS(Int)= 0.05529567 - Iteration 3 RMS(Cart)= 0.10787564 RMS(Int)= 0.00594320 - Iteration 4 RMS(Cart)= 0.00712177 RMS(Int)= 0.00007934 - Iteration 5 RMS(Cart)= 0.00003362 RMS(Int)= 0.00007774 - Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007774 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 6.01D-01 DCOld= 1.00D+10 DXMaxT= 1.02D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.64233 -0.00292 -0.00303 -0.00388 -0.00691 2.63542 - R2 1.83116 -0.00404 -0.00077 -0.00420 -0.00497 1.82619 - R3 2.19858 -0.00137 0.00000 0.00000 0.00000 2.19858 - R4 2.83411 -0.00009 0.00082 -0.00056 0.00026 2.83437 - R5 2.58636 0.00413 0.00000 0.00000 0.00000 2.58636 - R6 2.04936 -0.00003 0.00125 0.00612 0.00737 2.05673 - R7 2.05508 -0.00047 -0.00077 -0.00248 -0.00325 2.05184 - R8 2.06992 -0.00035 0.00040 0.00055 0.00095 2.07087 - R9 2.06269 -0.00208 -0.00059 -0.00025 -0.00084 2.06186 - R10 2.06495 -0.00272 -0.00135 -0.00833 -0.00968 2.05527 - A1 1.79158 -0.00105 0.00379 0.01310 0.01689 1.80847 - A2 1.81588 -0.00206 0.00328 -0.04388 -0.04060 1.77528 - A3 1.84069 -0.00138 0.01286 -0.01770 -0.00496 1.83573 - A4 2.02872 0.00049 -0.00119 -0.00597 -0.00741 2.02131 - A5 2.03797 -0.00046 -0.00229 -0.00101 -0.00336 2.03461 - A6 1.77446 0.00072 -0.02053 -0.00417 -0.02486 1.74960 - A7 1.75901 0.00096 0.00894 0.03755 0.04654 1.80554 - A8 1.97137 -0.00019 0.00214 -0.00335 -0.00113 1.97024 - A9 1.92741 0.00037 0.00007 -0.00448 -0.00440 1.92300 - A10 1.94915 -0.00101 -0.00117 -0.00370 -0.00487 1.94428 - A11 1.93695 0.00157 0.00396 0.00268 0.00665 1.94360 - A12 1.87319 0.00039 -0.00037 0.01393 0.01356 1.88675 - A13 1.87665 -0.00050 -0.00176 -0.00170 -0.00345 1.87321 - A14 1.89785 -0.00087 -0.00091 -0.00636 -0.00726 1.89059 - A15 2.57727 0.01656 -0.00000 0.00000 0.00000 2.57727 - D1 -1.86518 0.00079 0.01949 0.01993 0.03942 -1.82576 - D2 1.48430 -0.00113 -0.12922 0.23487 0.10565 1.58995 - D3 3.12894 -0.00027 -0.01198 -0.04219 -0.05411 3.07483 - D4 1.04596 -0.00035 -0.01079 -0.05431 -0.06506 0.98091 - D5 -1.07481 0.00036 -0.01159 -0.04549 -0.05703 -1.13184 - D6 1.17881 -0.00050 0.00547 -0.02282 -0.01737 1.16143 - D7 -0.90417 -0.00059 0.00666 -0.03494 -0.02832 -0.93249 - D8 -3.02494 0.00012 0.00586 -0.02611 -0.02029 -3.04523 - D9 -1.21842 -0.00021 0.00628 -0.00822 -0.00195 -1.22037 - D10 2.98179 -0.00030 0.00747 -0.02035 -0.01290 2.96889 - D11 0.86101 0.00041 0.00667 -0.01152 -0.00487 0.85614 - D12 -1.80252 -0.00005 -0.29095 -0.29105 -0.58212 -2.38464 - D13 0.32158 0.00025 -0.29648 -0.30692 -0.60313 -0.28155 - D14 2.35318 0.00058 -0.29790 -0.29960 -0.59765 1.75553 - Item Value Threshold Converged? - Maximum Force 0.004044 0.002500 NO - RMS Force 0.001230 0.001667 YES - Maximum Displacement 0.601497 0.010000 NO - RMS Displacement 0.266455 0.006667 NO - Predicted change in Energy=-4.849365D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:28:37 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.137276 0.887289 0.198609 - 2 8 0 1.925992 -0.479703 0.376418 - 3 6 0 -0.402842 -0.701129 -0.290782 - 4 6 0 -1.336864 0.335309 0.259714 - 5 1 0 0.764340 -0.537459 0.404979 - 6 1 0 -0.049028 -0.529098 -1.305565 - 7 1 0 -0.664322 -1.738437 -0.104910 - 8 1 0 -2.283891 0.321723 -0.291516 - 9 1 0 -0.912032 1.337057 0.179151 - 10 1 0 -1.567923 0.144988 1.305309 - 11 1 0 2.389393 0.959461 -0.731508 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.394605 0.000000 - 3 C 3.035585 2.432623 0.000000 - 4 C 3.518247 3.365129 1.499882 0.000000 - 5 H 1.989334 1.163438 1.368643 2.279886 0.000000 - 6 H 3.008092 2.594651 1.088377 2.203592 1.894095 - 7 H 3.851690 2.919900 1.085785 2.210359 1.934789 - 8 H 4.484061 4.337226 2.141161 1.095855 3.242685 - 9 H 3.082361 3.375487 2.152746 1.091087 2.524882 - 10 H 3.937549 3.668858 2.149612 1.087602 2.591482 - 11 H 0.966380 1.874415 3.278471 3.906031 2.484586 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.811811 0.000000 - 8 H 2.597460 2.627182 0.000000 - 9 H 2.536078 3.098502 1.770431 0.000000 - 10 H 3.094850 2.520418 1.758890 1.766197 0.000000 - 11 H 2.913974 4.122675 4.737075 3.445473 4.524636 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.98D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.660101 -0.676901 0.068104 - 2 8 0 1.306985 0.620552 -0.301827 - 3 6 0 -1.056157 0.662641 0.273881 - 4 6 0 -1.848661 -0.538261 -0.149696 - 5 1 0 0.148000 0.540996 -0.365173 - 6 1 0 -0.725149 0.670401 1.310673 - 7 1 0 -1.422601 1.628776 -0.059633 - 8 1 0 -2.812079 -0.558691 0.372134 - 9 1 0 -1.319804 -1.464941 0.078443 - 10 1 0 -2.058565 -0.518162 -1.216661 - 11 1 0 1.882413 -0.593862 1.004891 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.0683021 3.3129541 2.9021897 - Leave Link 202 at Thu May 23 11:28:37 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 127.0995401615 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:28:38 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.08D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:28:38 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:28:38 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999435 -0.027824 -0.011553 0.014895 Ang= -3.85 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.612845436570 - Leave Link 401 at Thu May 23 11:28:39 2019, MaxMem= 671088640 cpu: 15.7 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.604205661514 - DIIS: error= 1.31D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.604205661514 IErMin= 1 ErrMin= 1.31D-02 - ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-01 BMatP= 1.78D-01 - IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.78D-03 MaxDP=4.93D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 1 IDiag 1: - E= -230.515229757731 Delta-E= 0.088975903783 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 3.02D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.604205661514 IErMin= 1 ErrMin= 1.31D-02 - ErrMax= 3.02D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.14D-01 BMatP= 1.78D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.806D+00 0.194D+00 - Coeff: 0.806D+00 0.194D+00 - Gap= 0.394 Goal= None Shift= 0.000 - Gap= 0.271 Goal= None Shift= 0.000 - RMSDP=9.75D-04 MaxDP=1.93D-02 DE= 8.90D-02 OVMax= 2.53D-01 - - Cycle 3 Pass 1 IDiag 1: - E= -230.664635011389 Delta-E= -0.149405253658 Rises=F Damp=F - DIIS: error= 6.98D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.664635011389 IErMin= 3 ErrMin= 6.98D-03 - ErrMax= 6.98D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.15D-02 BMatP= 1.78D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.767D-01 0.131D+00 0.946D+00 - Coeff: -0.767D-01 0.131D+00 0.946D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.270 Goal= None Shift= 0.000 - RMSDP=3.13D-04 MaxDP=8.04D-03 DE=-1.49D-01 OVMax= 2.78D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -230.671088559553 Delta-E= -0.006453548164 Rises=F Damp=F - DIIS: error= 1.64D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.671088559553 IErMin= 4 ErrMin= 1.64D-03 - ErrMax= 1.64D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-03 BMatP= 2.15D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.306D-01 0.526D-02 0.175D+00 0.850D+00 - Coeff: -0.306D-01 0.526D-02 0.175D+00 0.850D+00 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=6.98D-05 MaxDP=1.74D-03 DE=-6.45D-03 OVMax= 7.74D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.671409460405 Delta-E= -0.000320900852 Rises=F Damp=F - DIIS: error= 3.73D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.671409460405 IErMin= 5 ErrMin= 3.73D-04 - ErrMax= 3.73D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.70D-04 BMatP= 1.08D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.722D-02-0.656D-02 0.922D-02 0.349D+00 0.655D+00 - Coeff: -0.722D-02-0.656D-02 0.922D-02 0.349D+00 0.655D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=3.11D-05 MaxDP=1.18D-03 DE=-3.21D-04 OVMax= 3.65D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.671464901122 Delta-E= -0.000055440718 Rises=F Damp=F - DIIS: error= 2.29D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.671464901122 IErMin= 6 ErrMin= 2.29D-04 - ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.76D-05 BMatP= 2.70D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.199D-02-0.314D-02-0.368D-01-0.271D-01 0.349D+00 0.716D+00 - Coeff: 0.199D-02-0.314D-02-0.368D-01-0.271D-01 0.349D+00 0.716D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.76D-05 MaxDP=5.14D-04 DE=-5.54D-05 OVMax= 1.90D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.671486544572 Delta-E= -0.000021643450 Rises=F Damp=F - DIIS: error= 6.90D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.671486544572 IErMin= 7 ErrMin= 6.90D-05 - ErrMax= 6.90D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.98D-06 BMatP= 7.76D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.167D-02 0.367D-03-0.932D-02-0.604D-01-0.248D-01 0.155D+00 - Coeff-Com: 0.938D+00 - Coeff: 0.167D-02 0.367D-03-0.932D-02-0.604D-01-0.248D-01 0.155D+00 - Coeff: 0.938D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=8.61D-06 MaxDP=2.02D-04 DE=-2.16D-05 OVMax= 1.24D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.671489572574 Delta-E= -0.000003028002 Rises=F Damp=F - DIIS: error= 3.28D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.671489572574 IErMin= 8 ErrMin= 3.28D-05 - ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.46D-07 BMatP= 4.98D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.475D-03 0.251D-03 0.727D-03-0.138D-01-0.416D-01-0.421D-01 - Coeff-Com: 0.249D+00 0.847D+00 - Coeff: 0.475D-03 0.251D-03 0.727D-03-0.138D-01-0.416D-01-0.421D-01 - Coeff: 0.249D+00 0.847D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=3.37D-06 MaxDP=1.10D-04 DE=-3.03D-06 OVMax= 5.84D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.671490073574 Delta-E= -0.000000500999 Rises=F Damp=F - DIIS: error= 1.09D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.671490073574 IErMin= 9 ErrMin= 1.09D-05 - ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D-07 BMatP= 8.46D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.288D-03-0.871D-05 0.248D-02 0.119D-01-0.998D-03-0.532D-01 - Coeff-Com: -0.173D+00 0.197D+00 0.102D+01 - Coeff: -0.288D-03-0.871D-05 0.248D-02 0.119D-01-0.998D-03-0.532D-01 - Coeff: -0.173D+00 0.197D+00 0.102D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=2.07D-06 MaxDP=5.63D-05 DE=-5.01D-07 OVMax= 2.85D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.671490192916 Delta-E= -0.000000119342 Rises=F Damp=F - DIIS: error= 3.34D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.671490192916 IErMin=10 ErrMin= 3.34D-06 - ErrMax= 3.34D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-08 BMatP= 1.80D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.658D-04-0.278D-04 0.210D-03 0.284D-02 0.484D-02-0.374D-02 - Coeff-Com: -0.429D-01-0.417D-01 0.157D+00 0.924D+00 - Coeff: -0.658D-04-0.278D-04 0.210D-03 0.284D-02 0.484D-02-0.374D-02 - Coeff: -0.429D-01-0.417D-01 0.157D+00 0.924D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=4.82D-07 MaxDP=1.64D-05 DE=-1.19D-07 OVMax= 1.08D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.671490203041 Delta-E= -0.000000010126 Rises=F Damp=F - DIIS: error= 2.47D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.671490203041 IErMin=11 ErrMin= 2.47D-06 - ErrMax= 2.47D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.57D-09 BMatP= 1.54D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.313D-04-0.719D-05-0.527D-03-0.156D-02 0.295D-02 0.112D-01 - Coeff-Com: 0.222D-01-0.765D-01-0.215D+00 0.496D+00 0.761D+00 - Coeff: 0.313D-04-0.719D-05-0.527D-03-0.156D-02 0.295D-02 0.112D-01 - Coeff: 0.222D-01-0.765D-01-0.215D+00 0.496D+00 0.761D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=3.40D-07 MaxDP=9.71D-06 DE=-1.01D-08 OVMax= 4.52D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.671490207045 Delta-E= -0.000000004004 Rises=F Damp=F - DIIS: error= 5.33D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.671490207045 IErMin=12 ErrMin= 5.33D-07 - ErrMax= 5.33D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.00D-10 BMatP= 9.57D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.153D-04 0.136D-05-0.133D-03-0.660D-03-0.203D-03 0.200D-02 - Coeff-Com: 0.101D-01-0.143D-03-0.554D-01-0.377D-01-0.200D-02 0.108D+01 - Coeff: 0.153D-04 0.136D-05-0.133D-03-0.660D-03-0.203D-03 0.200D-02 - Coeff: 0.101D-01-0.143D-03-0.554D-01-0.377D-01-0.200D-02 0.108D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.11D-07 MaxDP=2.67D-06 DE=-4.00D-09 OVMax= 2.35D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.671490207428 Delta-E= -0.000000000383 Rises=F Damp=F - DIIS: error= 2.59D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.671490207428 IErMin=13 ErrMin= 2.59D-07 - ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.69D-11 BMatP= 4.00D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.246D-05 0.326D-06 0.531D-04 0.173D-03-0.299D-03-0.121D-02 - Coeff-Com: -0.223D-02 0.850D-02 0.198D-01-0.473D-01-0.112D+00 0.597D-01 - Coeff-Com: 0.107D+01 - Coeff: -0.246D-05 0.326D-06 0.531D-04 0.173D-03-0.299D-03-0.121D-02 - Coeff: -0.223D-02 0.850D-02 0.198D-01-0.473D-01-0.112D+00 0.597D-01 - Coeff: 0.107D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=4.58D-08 MaxDP=1.51D-06 DE=-3.83D-10 OVMax= 1.06D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.671490207494 Delta-E= -0.000000000066 Rises=F Damp=F - DIIS: error= 1.26D-07 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.671490207494 IErMin=14 ErrMin= 1.26D-07 - ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.18D-12 BMatP= 5.69D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.653D-06-0.140D-06 0.257D-05 0.285D-04 0.727D-04 0.277D-04 - Coeff-Com: -0.426D-03-0.162D-02 0.163D-02 0.113D-01 0.162D-01-0.104D+00 - Coeff-Com: -0.145D+00 0.122D+01 - Coeff: -0.653D-06-0.140D-06 0.257D-05 0.285D-04 0.727D-04 0.277D-04 - Coeff: -0.426D-03-0.162D-02 0.163D-02 0.113D-01 0.162D-01-0.104D+00 - Coeff: -0.145D+00 0.122D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=2.06D-08 MaxDP=8.91D-07 DE=-6.63D-11 OVMax= 5.24D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.671490207508 Delta-E= -0.000000000014 Rises=F Damp=F - DIIS: error= 7.46D-08 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -230.671490207508 IErMin=15 ErrMin= 7.46D-08 - ErrMax= 7.46D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.56D-12 BMatP= 8.18D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.803D-06-0.716D-07-0.155D-04-0.546D-04 0.811D-04 0.326D-03 - Coeff-Com: 0.723D-03-0.205D-02-0.589D-02 0.128D-01 0.264D-01-0.172D-02 - Coeff-Com: -0.294D+00-0.109D+00 0.137D+01 - Coeff: 0.803D-06-0.716D-07-0.155D-04-0.546D-04 0.811D-04 0.326D-03 - Coeff: 0.723D-03-0.205D-02-0.589D-02 0.128D-01 0.264D-01-0.172D-02 - Coeff: -0.294D+00-0.109D+00 0.137D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.59D-08 MaxDP=7.24D-07 DE=-1.37D-11 OVMax= 3.82D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.671490207516 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 2.94D-08 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -230.671490207516 IErMin=16 ErrMin= 2.94D-08 - ErrMax= 2.94D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.56D-13 BMatP= 2.56D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.151D-06 0.937D-08-0.698D-06-0.569D-05-0.150D-04-0.278D-05 - Coeff-Com: 0.875D-04 0.343D-03-0.700D-03-0.197D-02-0.482D-02 0.250D-01 - Coeff-Com: 0.391D-01-0.258D+00-0.989D-01 0.130D+01 - Coeff: 0.151D-06 0.937D-08-0.698D-06-0.569D-05-0.150D-04-0.278D-05 - Coeff: 0.875D-04 0.343D-03-0.700D-03-0.197D-02-0.482D-02 0.250D-01 - Coeff: 0.391D-01-0.258D+00-0.989D-01 0.130D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=7.00D-09 MaxDP=3.34D-07 DE=-8.30D-12 OVMax= 1.69D-06 - - SCF Done: E(UM062X) = -230.671490208 A.U. after 16 cycles - NFock= 16 Conv=0.70D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294515151844D+02 PE=-7.954143207549D+02 EE= 2.081917752015D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 11:29:00 2019, MaxMem= 671088640 cpu: 138.8 elap: 21.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:29:00 2019, MaxMem= 671088640 cpu: 3.6 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:29:00 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:29:04 2019, MaxMem= 671088640 cpu: 68.7 elap: 3.5 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-6.36830334D-01-6.56030767D-02 6.95352499D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001562838 0.002485939 -0.000731502 - 2 8 -0.003623955 0.003887703 0.006888906 - 3 6 -0.004708022 0.003314584 -0.000367711 - 4 6 -0.000763111 0.000270176 0.000350625 - 5 1 0.008695223 -0.006964806 -0.010324027 - 6 1 -0.001227073 -0.000842171 0.001643452 - 7 1 0.000781519 -0.000417726 0.000723740 - 8 1 0.000841288 0.001137233 0.000300863 - 9 1 -0.000814776 -0.001019871 -0.000561080 - 10 1 -0.000213377 0.000183571 0.000740007 - 11 1 -0.000530555 -0.002034631 0.001336727 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.010324027 RMS 0.003333932 - Leave Link 716 at Thu May 23 11:29:04 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.017360418 RMS 0.003054996 - Search for a local minimum. - Step number 20 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .11062D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 16 20 19 - DE= 4.34D-04 DEPred=-4.85D-04 R=-8.94D-01 - Trust test=-8.94D-01 RLast= 1.04D+00 DXMaxT set to 5.09D-02 - ITU= -1 0 0 -1 -1 1 0 -1 -1 1 -1 0 -1 1 1 1 1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00031 0.00074 0.00548 0.02027 0.03935 - Eigenvalues --- 0.04361 0.05512 0.06106 0.10787 0.12578 - Eigenvalues --- 0.14419 0.15901 0.16286 0.18192 0.24345 - Eigenvalues --- 0.28871 0.30698 0.32423 0.33022 0.33551 - Eigenvalues --- 0.34464 0.38982 0.60532 1.206951000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-9.19401531D-04 EMin= 3.13884333D-04 - Skip linear search -- no minimum in search direction. - Maximum step size ( 0.051) exceeded in Quadratic search. - -- Step size scaled by 0.573 - Iteration 1 RMS(Cart)= 0.03935615 RMS(Int)= 0.00452905 - Iteration 2 RMS(Cart)= 0.00955957 RMS(Int)= 0.00011394 - Iteration 3 RMS(Cart)= 0.00015979 RMS(Int)= 0.00001846 - Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001846 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.16D-01 DCOld= 1.00D+10 DXMaxT= 5.09D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63542 0.00054 0.00000 0.00112 0.00112 2.63654 - R2 1.82619 -0.00158 0.00000 0.00553 0.00553 1.83172 - R3 2.19858 -0.00256 0.00000 0.00000 0.00000 2.19858 - R4 2.83437 0.00127 0.00000 -0.00125 -0.00125 2.83312 - R5 2.58636 0.00346 0.00000 0.00000 0.00000 2.58636 - R6 2.05673 -0.00206 0.00000 0.00349 0.00349 2.06022 - R7 2.05184 0.00034 0.00000 0.00170 0.00170 2.05353 - R8 2.07087 -0.00089 0.00000 0.00278 0.00278 2.07365 - R9 2.06186 -0.00122 0.00000 0.00244 0.00244 2.06430 - R10 2.05527 0.00072 0.00000 0.00252 0.00252 2.05779 - A1 1.80847 -0.00350 0.00000 0.00652 0.00652 1.81499 - A2 1.77528 0.00339 0.00000 0.02086 0.02086 1.79613 - A3 1.83573 -0.00030 0.00000 0.01309 0.01310 1.84884 - A4 2.02131 -0.00001 0.00000 0.00574 0.00576 2.02706 - A5 2.03461 0.00050 0.00000 -0.00640 -0.00638 2.02824 - A6 1.74960 0.00078 0.00000 -0.01273 -0.01277 1.73683 - A7 1.80554 -0.00086 0.00000 -0.00921 -0.00919 1.79635 - A8 1.97024 -0.00022 0.00000 0.00685 0.00680 1.97704 - A9 1.92300 0.00091 0.00000 0.00373 0.00373 1.92673 - A10 1.94428 -0.00033 0.00000 0.00284 0.00284 1.94712 - A11 1.94360 0.00046 0.00000 -0.00316 -0.00315 1.94045 - A12 1.88675 -0.00083 0.00000 -0.00600 -0.00600 1.88075 - A13 1.87321 -0.00025 0.00000 0.00166 0.00166 1.87486 - A14 1.89059 0.00001 0.00000 0.00074 0.00074 1.89133 - A15 2.57727 0.01736 0.00000 0.00000 -0.00000 2.57727 - D1 -1.82576 -0.00011 0.00000 -0.01290 -0.01290 -1.83866 - D2 1.58995 -0.00155 0.00000 -0.22404 -0.22404 1.36590 - D3 3.07483 0.00017 0.00000 0.00474 0.00475 3.07958 - D4 0.98091 0.00084 0.00000 0.00794 0.00796 0.98887 - D5 -1.13184 0.00074 0.00000 0.00722 0.00724 -1.12460 - D6 1.16143 -0.00059 0.00000 0.00941 0.00940 1.17084 - D7 -0.93249 0.00008 0.00000 0.01262 0.01261 -0.91988 - D8 -3.04523 -0.00002 0.00000 0.01189 0.01188 -3.03335 - D9 -1.22037 -0.00082 0.00000 -0.00119 -0.00120 -1.22157 - D10 2.96889 -0.00016 0.00000 0.00202 0.00201 2.97090 - D11 0.85614 -0.00026 0.00000 0.00129 0.00129 0.85743 - D12 -2.38464 0.00022 0.00000 0.17162 0.17163 -2.21301 - D13 -0.28155 0.00043 0.00000 0.17741 0.17734 -0.10421 - D14 1.75553 0.00019 0.00000 0.17725 0.17730 1.93283 - Item Value Threshold Converged? - Maximum Force 0.003501 0.002500 NO - RMS Force 0.001106 0.001667 YES - Maximum Displacement 0.115939 0.010000 NO - RMS Displacement 0.041813 0.006667 NO - Predicted change in Energy=-8.920487D-06 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:29:04 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.075924 0.907121 0.164171 - 2 8 0 1.922290 -0.457574 0.410312 - 3 6 0 -0.394620 -0.704341 -0.288750 - 4 6 0 -1.321374 0.337452 0.262121 - 5 1 0 0.766561 -0.590279 0.426674 - 6 1 0 -0.007349 -0.521009 -1.291245 - 7 1 0 -0.682159 -1.738947 -0.122040 - 8 1 0 -2.260313 0.352659 -0.305584 - 9 1 0 -0.881820 1.335914 0.205921 - 10 1 0 -1.572114 0.130975 1.301483 - 11 1 0 2.355075 0.948028 -0.763164 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.395199 0.000000 - 3 C 2.984214 2.432623 0.000000 - 4 C 3.446121 3.342960 1.499222 0.000000 - 5 H 2.006376 1.163438 1.368643 2.290684 0.000000 - 6 H 2.915101 2.573485 1.090223 2.208294 1.885465 - 7 H 3.832834 2.951012 1.086683 2.206266 1.928553 - 8 H 4.396709 4.320087 2.144375 1.097327 3.253813 - 9 H 2.988956 3.334878 2.155158 1.092379 2.544821 - 10 H 3.899238 3.653961 2.147809 1.088933 2.599018 - 11 H 0.969303 1.881506 3.242871 3.865267 2.511071 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.818181 0.000000 - 8 H 2.609726 2.626608 0.000000 - 9 H 2.540546 3.098741 1.768805 0.000000 - 10 H 3.097710 2.512975 1.762221 1.768796 0.000000 - 11 H 2.831604 4.105565 4.676071 3.401040 4.511447 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.90D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.611502 -0.685833 0.080477 - 2 8 0 1.312549 0.616962 -0.319438 - 3 6 0 -1.041509 0.664103 0.291987 - 4 6 0 -1.822665 -0.532369 -0.161791 - 5 1 0 0.150614 0.610682 -0.378216 - 6 1 0 -0.672986 0.636400 1.317662 - 7 1 0 -1.438719 1.633861 0.004458 - 8 1 0 -2.773987 -0.596403 0.381359 - 9 1 0 -1.274589 -1.460510 0.015580 - 10 1 0 -2.056920 -0.469772 -1.223385 - 11 1 0 1.859219 -0.593694 1.013052 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.8615380 3.3982325 2.9729821 - Leave Link 202 at Thu May 23 11:29:04 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 127.5402371664 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:29:04 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.06D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:29:04 2019, MaxMem= 671088640 cpu: 4.2 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:29:04 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999980 -0.006064 -0.000193 0.002027 Ang= -0.73 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.612473775416 - Leave Link 401 at Thu May 23 11:29:05 2019, MaxMem= 671088640 cpu: 10.5 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.669459134471 - DIIS: error= 1.89D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.669459134471 IErMin= 1 ErrMin= 1.89D-03 - ErrMax= 1.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-03 BMatP= 6.17D-03 - IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.808 Goal= None Shift= 0.000 - Gap= 0.821 Goal= None Shift= 0.000 - GapD= 0.808 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.75D-04 MaxDP=3.23D-03 OVMax= 1.51D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.671689176059 Delta-E= -0.002230041588 Rises=F Damp=F - DIIS: error= 4.23D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.671689176059 IErMin= 2 ErrMin= 4.23D-04 - ErrMax= 4.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-04 BMatP= 6.17D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.23D-03 - Coeff-Com: -0.146D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.145D+00 0.114D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=5.79D-05 MaxDP=1.11D-03 DE=-2.23D-03 OVMax= 5.13D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.671846398795 Delta-E= -0.000157222735 Rises=F Damp=F - DIIS: error= 1.88D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.671846398795 IErMin= 3 ErrMin= 1.88D-04 - ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-05 BMatP= 2.54D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 - Coeff-Com: -0.668D-01 0.381D+00 0.686D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.667D-01 0.380D+00 0.687D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.63D-05 MaxDP=4.62D-04 DE=-1.57D-04 OVMax= 1.82D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.671860251898 Delta-E= -0.000013853104 Rises=F Damp=F - DIIS: error= 1.46D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.671860251898 IErMin= 4 ErrMin= 1.46D-04 - ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-05 BMatP= 6.94D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 - Coeff-Com: 0.786D-02-0.149D+00 0.398D+00 0.743D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.785D-02-0.149D+00 0.398D+00 0.744D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.10D-05 MaxDP=3.06D-04 DE=-1.39D-05 OVMax= 1.63D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.671867896483 Delta-E= -0.000007644585 Rises=F Damp=F - DIIS: error= 4.96D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.671867896483 IErMin= 5 ErrMin= 4.96D-05 - ErrMax= 4.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 3.02D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.853D-02-0.876D-01 0.843D-01 0.277D+00 0.717D+00 - Coeff: 0.853D-02-0.876D-01 0.843D-01 0.277D+00 0.717D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=3.49D-06 MaxDP=8.77D-05 DE=-7.64D-06 OVMax= 5.57D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.671868710278 Delta-E= -0.000000813795 Rises=F Damp=F - DIIS: error= 1.90D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.671868710278 IErMin= 6 ErrMin= 1.90D-05 - ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 1.80D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.108D-02 0.134D-02-0.472D-01-0.555D-01 0.177D+00 0.923D+00 - Coeff: 0.108D-02 0.134D-02-0.472D-01-0.555D-01 0.177D+00 0.923D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=2.42D-06 MaxDP=7.82D-05 DE=-8.14D-07 OVMax= 6.32D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.671869009970 Delta-E= -0.000000299692 Rises=F Damp=F - DIIS: error= 1.09D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.671869009970 IErMin= 7 ErrMin= 1.09D-05 - ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 3.07D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.188D-02 0.238D-01-0.393D-01-0.930D-01-0.136D+00 0.328D+00 - Coeff-Com: 0.918D+00 - Coeff: -0.188D-02 0.238D-01-0.393D-01-0.930D-01-0.136D+00 0.328D+00 - Coeff: 0.918D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.74D-06 MaxDP=7.03D-05 DE=-3.00D-07 OVMax= 3.80D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.671869129258 Delta-E= -0.000000119287 Rises=F Damp=F - DIIS: error= 6.81D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.671869129258 IErMin= 8 ErrMin= 6.81D-06 - ErrMax= 6.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 1.00D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.752D-03 0.600D-02 0.113D-02-0.105D-01-0.750D-01-0.130D+00 - Coeff-Com: 0.263D+00 0.946D+00 - Coeff: -0.752D-03 0.600D-02 0.113D-02-0.105D-01-0.750D-01-0.130D+00 - Coeff: 0.263D+00 0.946D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=9.46D-07 MaxDP=4.23D-05 DE=-1.19D-07 OVMax= 2.34D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.671869164360 Delta-E= -0.000000035102 Rises=F Damp=F - DIIS: error= 3.27D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.671869164360 IErMin= 9 ErrMin= 3.27D-06 - ErrMax= 3.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-09 BMatP= 2.61D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.531D-03-0.789D-02 0.163D-01 0.344D-01 0.341D-01-0.190D+00 - Coeff-Com: -0.266D+00 0.226D+00 0.115D+01 - Coeff: 0.531D-03-0.789D-02 0.163D-01 0.344D-01 0.341D-01-0.190D+00 - Coeff: -0.266D+00 0.226D+00 0.115D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=7.73D-07 MaxDP=3.72D-05 DE=-3.51D-08 OVMax= 1.87D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.671869177035 Delta-E= -0.000000012675 Rises=F Damp=F - DIIS: error= 9.75D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.671869177035 IErMin=10 ErrMin= 9.75D-07 - ErrMax= 9.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-10 BMatP= 6.52D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.686D-04-0.436D-03-0.882D-03-0.138D-02 0.944D-02 0.204D-01 - Coeff-Com: -0.944D-03-0.157D+00-0.378D-01 0.117D+01 - Coeff: 0.686D-04-0.436D-03-0.882D-03-0.138D-02 0.944D-02 0.204D-01 - Coeff: -0.944D-03-0.157D+00-0.378D-01 0.117D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=2.04D-07 MaxDP=9.76D-06 DE=-1.27D-08 OVMax= 5.38D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.671869178069 Delta-E= -0.000000001034 Rises=F Damp=F - DIIS: error= 2.85D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.671869178069 IErMin=11 ErrMin= 2.85D-07 - ErrMax= 2.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 6.75D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.726D-04 0.110D-02-0.216D-02-0.492D-02-0.380D-02 0.232D-01 - Coeff-Com: 0.469D-01-0.502D-01-0.159D+00 0.171D-01 0.113D+01 - Coeff: -0.726D-04 0.110D-02-0.216D-02-0.492D-02-0.380D-02 0.232D-01 - Coeff: 0.469D-01-0.502D-01-0.159D+00 0.171D-01 0.113D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=7.72D-08 MaxDP=3.11D-06 DE=-1.03D-09 OVMax= 2.01D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.671869178206 Delta-E= -0.000000000137 Rises=F Damp=F - DIIS: error= 1.54D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.671869178206 IErMin=12 ErrMin= 1.54D-07 - ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 1.04D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.272D-04 0.317D-03-0.320D-03-0.851D-03-0.217D-02 0.164D-03 - Coeff-Com: 0.148D-01 0.679D-02-0.248D-01-0.177D+00 0.282D+00 0.901D+00 - Coeff: -0.272D-04 0.317D-03-0.320D-03-0.851D-03-0.217D-02 0.164D-03 - Coeff: 0.148D-01 0.679D-02-0.248D-01-0.177D+00 0.282D+00 0.901D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=2.54D-08 MaxDP=7.22D-07 DE=-1.37D-10 OVMax= 5.43D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.671869178224 Delta-E= -0.000000000018 Rises=F Damp=F - DIIS: error= 4.83D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.671869178224 IErMin=13 ErrMin= 4.83D-08 - ErrMax= 4.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-12 BMatP= 2.45D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.131D-04-0.225D-03 0.510D-03 0.112D-02 0.442D-03-0.688D-02 - Coeff-Com: -0.704D-02 0.140D-01 0.370D-01-0.533D-01-0.199D+00 0.146D+00 - Coeff-Com: 0.107D+01 - Coeff: 0.131D-04-0.225D-03 0.510D-03 0.112D-02 0.442D-03-0.688D-02 - Coeff: -0.704D-02 0.140D-01 0.370D-01-0.533D-01-0.199D+00 0.146D+00 - Coeff: 0.107D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.30D-08 MaxDP=2.78D-07 DE=-1.75D-11 OVMax= 2.53D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.671869178227 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 1.57D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.671869178227 IErMin=14 ErrMin= 1.57D-08 - ErrMax= 1.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-13 BMatP= 3.84D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.310D-05-0.361D-04 0.317D-04 0.718D-04 0.262D-03-0.115D-04 - Coeff-Com: -0.115D-02-0.162D-02 0.214D-02 0.235D-01-0.268D-01-0.131D+00 - Coeff-Com: 0.411D-01 0.109D+01 - Coeff: 0.310D-05-0.361D-04 0.317D-04 0.718D-04 0.262D-03-0.115D-04 - Coeff: -0.115D-02-0.162D-02 0.214D-02 0.235D-01-0.268D-01-0.131D+00 - Coeff: 0.411D-01 0.109D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=3.36D-09 MaxDP=7.64D-08 DE=-3.41D-12 OVMax= 5.52D-07 - - SCF Done: E(UM062X) = -230.671869178 A.U. after 14 cycles - NFock= 14 Conv=0.34D-08 -V/T= 2.0054 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294305653742D+02 PE=-7.962859292160D+02 EE= 2.086432574972D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:29:24 2019, MaxMem= 671088640 cpu: 127.5 elap: 19.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:29:24 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:29:24 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:29:27 2019, MaxMem= 671088640 cpu: 56.9 elap: 2.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-6.15515458D-01-4.45083111D-02 6.97256013D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001124009 0.001773912 -0.002039236 - 2 8 -0.002064084 0.002716786 0.006041111 - 3 6 -0.004582870 0.001167077 -0.000813863 - 4 6 -0.000582158 0.001617607 0.000483480 - 5 1 0.008675630 -0.001741481 -0.010412401 - 6 1 -0.002453340 -0.001323863 0.002548563 - 7 1 0.000835634 -0.000089009 -0.000255050 - 8 1 0.001515420 0.000336010 0.000800946 - 9 1 -0.000508908 -0.001800235 -0.000236401 - 10 1 -0.000352246 0.000494891 -0.000158826 - 11 1 -0.001607087 -0.003151694 0.004041677 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.010412401 RMS 0.003116567 - Leave Link 716 at Thu May 23 11:29:27 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.017104660 RMS 0.003198286 - Search for a local minimum. - Step number 21 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .15335D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 16 21 19 - DE= 5.46D-05 DEPred=-8.92D-06 R=-6.12D+00 - Trust test=-6.12D+00 RLast= 7.44D-01 DXMaxT set to 5.00D-02 - ITU= -1 -1 0 0 -1 -1 1 0 -1 -1 1 -1 0 -1 1 1 1 1 1 1 - ITU= 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.36397. - Iteration 1 RMS(Cart)= 0.09937790 RMS(Int)= 0.00508339 - Iteration 2 RMS(Cart)= 0.00594692 RMS(Int)= 0.00002516 - Iteration 3 RMS(Cart)= 0.00001961 RMS(Int)= 0.00002273 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002273 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.53D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63654 -0.00172 0.00211 0.00000 0.00211 2.63865 - R2 1.83172 -0.00446 -0.00020 0.00000 -0.00020 1.83152 - R3 2.19858 -0.00250 0.00000 0.00000 0.00000 2.19858 - R4 2.83312 0.00070 0.00036 0.00000 0.00036 2.83348 - R5 2.58636 0.00393 -0.00000 0.00000 0.00000 2.58636 - R6 2.06022 -0.00344 -0.00395 0.00000 -0.00395 2.05627 - R7 2.05353 -0.00017 0.00056 0.00000 0.00056 2.05410 - R8 2.07365 -0.00170 -0.00136 0.00000 -0.00136 2.07229 - R9 2.06430 -0.00185 -0.00058 0.00000 -0.00058 2.06371 - R10 2.05779 -0.00017 0.00261 0.00000 0.00261 2.06039 - A1 1.81499 -0.00544 -0.00852 0.00000 -0.00852 1.80647 - A2 1.79613 0.00055 0.00719 0.00000 0.00719 1.80332 - A3 1.84884 -0.00188 -0.00296 0.00000 -0.00294 1.84589 - A4 2.02706 -0.00032 0.00060 0.00000 0.00062 2.02769 - A5 2.02824 0.00129 0.00354 0.00000 0.00360 2.03183 - A6 1.73683 0.00169 0.01369 0.00000 0.01369 1.75052 - A7 1.79635 -0.00009 -0.01359 0.00000 -0.01360 1.78275 - A8 1.97704 -0.00076 -0.00206 0.00000 -0.00211 1.97493 - A9 1.92673 0.00017 0.00025 0.00000 0.00025 1.92698 - A10 1.94712 -0.00080 0.00074 0.00000 0.00074 1.94786 - A11 1.94045 0.00104 -0.00127 0.00000 -0.00127 1.93917 - A12 1.88075 -0.00002 -0.00275 0.00000 -0.00275 1.87800 - A13 1.87486 -0.00035 0.00065 0.00000 0.00065 1.87551 - A14 1.89133 -0.00005 0.00237 0.00000 0.00237 1.89370 - A15 2.57727 0.01710 0.00000 0.00000 0.00000 2.57727 - D1 -1.83866 0.00038 -0.00965 0.00000 -0.00965 -1.84832 - D2 1.36590 -0.00061 0.04309 0.00000 0.04309 1.40900 - D3 3.07958 0.00018 0.01797 0.00000 0.01796 3.09754 - D4 0.98887 0.00062 0.02078 0.00000 0.02078 1.00964 - D5 -1.12460 0.00051 0.01812 0.00000 0.01812 -1.10649 - D6 1.17084 -0.00055 0.00290 0.00000 0.00290 1.17374 - D7 -0.91988 -0.00011 0.00572 0.00000 0.00572 -0.91416 - D8 -3.03335 -0.00022 0.00306 0.00000 0.00306 -3.03029 - D9 -1.22157 -0.00050 0.00115 0.00000 0.00115 -1.22042 - D10 2.97090 -0.00006 0.00396 0.00000 0.00397 2.97487 - D11 0.85743 -0.00017 0.00130 0.00000 0.00131 0.85874 - D12 -2.21301 0.00075 0.14940 0.00000 0.14936 -2.06364 - D13 -0.10421 0.00044 0.15497 0.00000 0.15492 0.05071 - D14 1.93283 0.00018 0.15299 0.00000 0.15309 2.08592 - Item Value Threshold Converged? - Maximum Force 0.005435 0.002500 NO - RMS Force 0.001534 0.001667 YES - Maximum Displacement 0.253202 0.010000 NO - RMS Displacement 0.099997 0.006667 NO - Predicted change in Energy=-1.938420D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:29:27 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.030940 0.916400 0.264048 - 2 8 0 1.923968 -0.474307 0.328753 - 3 6 0 -0.410522 -0.745477 -0.299165 - 4 6 0 -1.276335 0.351619 0.243960 - 5 1 0 0.775358 -0.652851 0.377809 - 6 1 0 -0.061017 -0.619414 -1.321898 - 7 1 0 -0.722205 -1.762686 -0.076303 - 8 1 0 -2.238353 0.375339 -0.281882 - 9 1 0 -0.808740 1.330875 0.121369 - 10 1 0 -1.486046 0.198485 1.302900 - 11 1 0 2.273053 1.082017 -0.659691 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.396314 0.000000 - 3 C 3.006622 2.432623 0.000000 - 4 C 3.355212 3.306249 1.499412 0.000000 - 5 H 2.012952 1.163438 1.368643 2.288301 0.000000 - 6 H 3.041419 2.585704 1.088131 2.207219 1.894635 - 7 H 3.856572 2.970896 1.086982 2.209053 1.918501 - 8 H 4.337931 4.291816 2.144176 1.096609 3.251895 - 9 H 2.873313 3.281673 2.155612 1.092070 2.551529 - 10 H 3.736818 3.609682 2.148122 1.090312 2.587377 - 11 H 0.969196 1.876439 3.266693 3.734732 2.515802 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.815420 0.000000 - 8 H 2.609973 2.629091 0.000000 - 9 H 2.538846 3.101078 1.766197 0.000000 - 10 H 3.096649 2.516316 1.763172 1.771177 0.000000 - 11 H 2.963320 4.171840 4.582020 3.188955 4.331653 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 9.05D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.585256 -0.695036 0.049717 - 2 8 0 1.310396 0.639022 -0.257584 - 3 6 0 -1.070368 0.702093 0.238039 - 4 6 0 -1.762681 -0.574454 -0.135281 - 5 1 0 0.152893 0.654339 -0.373954 - 6 1 0 -0.764070 0.795702 1.277966 - 7 1 0 -1.493157 1.617864 -0.167105 - 8 1 0 -2.741499 -0.636214 0.355282 - 9 1 0 -1.184667 -1.449400 0.169656 - 10 1 0 -1.931859 -0.629287 -1.210991 - 11 1 0 1.795437 -0.670729 0.995536 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.4362138 3.5243847 3.0044351 - Leave Link 202 at Thu May 23 11:29:27 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 127.8461135621 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:29:27 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.08D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:29:28 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:29:28 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999715 -0.019183 -0.007791 0.011887 Ang= -2.74 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999876 0.014027 0.004930 -0.005277 Ang= 1.81 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 6.36D-01 - Max alpha theta= 9.615 degrees. - Max beta theta= 10.075 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - Leave Link 401 at Thu May 23 11:29:28 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.671888662346 - DIIS: error= 6.08D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.671888662346 IErMin= 1 ErrMin= 6.08D-04 - ErrMax= 6.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-04 BMatP= 7.13D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.08D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.905 Goal= None Shift= 0.000 - Gap= 19.877 Goal= None Shift= 0.000 - RMSDP=7.89D-05 MaxDP=1.86D-03 OVMax= 3.73D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -230.672017241640 Delta-E= -0.000128579293 Rises=F Damp=F - DIIS: error= 2.71D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.672017241640 IErMin= 2 ErrMin= 2.71D-04 - ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 7.13D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 - Coeff-Com: 0.193D+00 0.807D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.193D+00 0.807D+00 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=2.39D-05 MaxDP=8.14D-04 DE=-1.29D-04 OVMax= 2.39D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.672019289266 Delta-E= -0.000002047627 Rises=F Damp=F - DIIS: error= 2.59D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.672019289266 IErMin= 3 ErrMin= 2.59D-04 - ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 1.29D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 - Coeff-Com: -0.865D-02 0.502D+00 0.507D+00 - Coeff-En: 0.000D+00 0.479D+00 0.521D+00 - Coeff: -0.863D-02 0.502D+00 0.507D+00 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.25D-05 MaxDP=4.69D-04 DE=-2.05D-06 OVMax= 1.32D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.672040942664 Delta-E= -0.000021653398 Rises=F Damp=F - DIIS: error= 4.51D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.672040942664 IErMin= 4 ErrMin= 4.51D-05 - ErrMax= 4.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 1.29D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.141D-01 0.817D-01 0.133D+00 0.799D+00 - Coeff: -0.141D-01 0.817D-01 0.133D+00 0.799D+00 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=2.33D-06 MaxDP=6.65D-05 DE=-2.17D-05 OVMax= 1.85D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.672041257588 Delta-E= -0.000000314923 Rises=F Damp=F - DIIS: error= 1.16D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.672041257588 IErMin= 5 ErrMin= 1.16D-05 - ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 1.34D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.262D-02-0.140D-01-0.270D-02 0.180D+00 0.839D+00 - Coeff: -0.262D-02-0.140D-01-0.270D-02 0.180D+00 0.839D+00 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=9.73D-07 MaxDP=2.43D-05 DE=-3.15D-07 OVMax= 1.56D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.672041309872 Delta-E= -0.000000052284 Rises=F Damp=F - DIIS: error= 8.14D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.672041309872 IErMin= 6 ErrMin= 8.14D-06 - ErrMax= 8.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-08 BMatP= 1.37D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.171D-02-0.235D-01-0.291D-01-0.872D-01 0.394D+00 0.744D+00 - Coeff: 0.171D-02-0.235D-01-0.291D-01-0.872D-01 0.394D+00 0.744D+00 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=6.19D-07 MaxDP=1.99D-05 DE=-5.23D-08 OVMax= 1.17D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.672041331169 Delta-E= -0.000000021297 Rises=F Damp=F - DIIS: error= 2.29D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.672041331169 IErMin= 7 ErrMin= 2.29D-06 - ErrMax= 2.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-09 BMatP= 4.96D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.505D-03-0.192D-02-0.338D-02-0.351D-01-0.346D-01 0.123D+00 - Coeff-Com: 0.952D+00 - Coeff: 0.505D-03-0.192D-02-0.338D-02-0.351D-01-0.346D-01 0.123D+00 - Coeff: 0.952D+00 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=3.03D-07 MaxDP=1.32D-05 DE=-2.13D-08 OVMax= 6.26D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -230.672041335916 Delta-E= -0.000000004747 Rises=F Damp=F - DIIS: error= 1.58D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.672041335916 IErMin= 8 ErrMin= 1.58D-06 - ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 4.57D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.310D-03 0.635D-02 0.778D-02 0.129D-01-0.132D+00-0.167D+00 - Coeff-Com: 0.278D+00 0.993D+00 - Coeff: -0.310D-03 0.635D-02 0.778D-02 0.129D-01-0.132D+00-0.167D+00 - Coeff: 0.278D+00 0.993D+00 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=2.41D-07 MaxDP=1.15D-05 DE=-4.75D-09 OVMax= 5.67D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.672041338122 Delta-E= -0.000000002206 Rises=F Damp=F - DIIS: error= 8.19D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.672041338122 IErMin= 9 ErrMin= 8.19D-07 - ErrMax= 8.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-10 BMatP= 1.52D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.110D-03-0.481D-04 0.338D-03 0.911D-02 0.167D-01-0.155D-01 - Coeff-Com: -0.315D+00-0.664D-02 0.131D+01 - Coeff: -0.110D-03-0.481D-04 0.338D-03 0.911D-02 0.167D-01-0.155D-01 - Coeff: -0.315D+00-0.664D-02 0.131D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.68D-07 MaxDP=8.30D-06 DE=-2.21D-09 OVMax= 4.17D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.672041338797 Delta-E= -0.000000000676 Rises=F Damp=F - DIIS: error= 2.51D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.672041338797 IErMin=10 ErrMin= 2.51D-07 - ErrMax= 2.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-11 BMatP= 3.11D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.556D-04-0.114D-02-0.129D-02-0.196D-02 0.224D-01 0.335D-01 - Coeff-Com: -0.661D-01-0.158D+00-0.201D-02 0.117D+01 - Coeff: 0.556D-04-0.114D-02-0.129D-02-0.196D-02 0.224D-01 0.335D-01 - Coeff: -0.661D-01-0.158D+00-0.201D-02 0.117D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=6.05D-08 MaxDP=2.99D-06 DE=-6.76D-10 OVMax= 1.57D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.672041338871 Delta-E= -0.000000000074 Rises=F Damp=F - DIIS: error= 7.97D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.672041338871 IErMin=11 ErrMin= 7.97D-08 - ErrMax= 7.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-12 BMatP= 3.88D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.160D-04-0.602D-04-0.513D-04-0.116D-02-0.146D-02 0.398D-02 - Coeff-Com: 0.304D-01 0.293D-03-0.150D+00 0.900D-02 0.111D+01 - Coeff: 0.160D-04-0.602D-04-0.513D-04-0.116D-02-0.146D-02 0.398D-02 - Coeff: 0.304D-01 0.293D-03-0.150D+00 0.900D-02 0.111D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.75D-08 MaxDP=7.46D-07 DE=-7.36D-11 OVMax= 4.30D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -230.672041338883 Delta-E= -0.000000000012 Rises=F Damp=F - DIIS: error= 2.81D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.672041338883 IErMin=12 ErrMin= 2.81D-08 - ErrMax= 2.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 5.51D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.825D-05 0.206D-03 0.242D-03 0.182D-03-0.478D-02-0.576D-02 - Coeff-Com: 0.173D-01 0.335D-01-0.202D-01-0.242D+00 0.190D+00 0.103D+01 - Coeff: -0.825D-05 0.206D-03 0.242D-03 0.182D-03-0.478D-02-0.576D-02 - Coeff: 0.173D-01 0.335D-01-0.202D-01-0.242D+00 0.190D+00 0.103D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=7.53D-09 MaxDP=2.35D-07 DE=-1.19D-11 OVMax= 1.61D-06 - - SCF Done: E(UM062X) = -230.672041339 A.U. after 12 cycles - NFock= 12 Conv=0.75D-08 -V/T= 2.0054 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294314404793D+02 PE=-7.969010942788D+02 EE= 2.089514988985D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 11:29:45 2019, MaxMem= 671088640 cpu: 118.6 elap: 17.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:29:45 2019, MaxMem= 671088640 cpu: 4.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:29:45 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:29:48 2019, MaxMem= 671088640 cpu: 60.5 elap: 3.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-6.34283049D-01-8.73700015D-02 6.72797466D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000797184 0.000543599 -0.002794491 - 2 8 -0.000931264 0.002152665 0.007437563 - 3 6 -0.004949939 0.000422735 0.000252291 - 4 6 -0.000610978 0.000926622 0.001264587 - 5 1 0.007768308 0.000298176 -0.011179538 - 6 1 -0.001733949 -0.000741829 0.001800204 - 7 1 0.000492924 0.000009455 -0.000293728 - 8 1 0.001148809 0.000320386 0.000487137 - 9 1 -0.000402788 -0.002076532 0.000267936 - 10 1 -0.000028738 0.000796543 -0.000900095 - 11 1 -0.001549568 -0.002651820 0.003658135 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.011179538 RMS 0.003114702 - Leave Link 716 at Thu May 23 11:29:48 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.016594273 RMS 0.003027622 - Search for a local minimum. - Step number 22 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .13218D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 16 15 18 21 19 - 22 - ITU= 0 -1 -1 0 0 -1 -1 1 0 -1 -1 1 -1 0 -1 1 1 1 1 1 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00011 0.00178 0.00544 0.01929 0.03798 - Eigenvalues --- 0.04395 0.05673 0.06208 0.10306 0.13113 - Eigenvalues --- 0.15456 0.15861 0.16317 0.18843 0.26147 - Eigenvalues --- 0.27985 0.31040 0.32318 0.32987 0.33761 - Eigenvalues --- 0.38253 0.46539 0.61040 0.917251000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-3.03008857D-04 EMin= 1.05350787D-04 - Quartic linear search produced a step of -0.11852. - Iteration 1 RMS(Cart)= 0.06238085 RMS(Int)= 0.01215643 - Iteration 2 RMS(Cart)= 0.03218198 RMS(Int)= 0.00085017 - Iteration 3 RMS(Cart)= 0.00100994 RMS(Int)= 0.00001646 - Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00001645 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001645 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.27D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63865 -0.00220 0.00044 -0.00413 -0.00370 2.63496 - R2 1.83152 -0.00431 -0.00004 0.00244 0.00240 1.83392 - R3 2.19858 -0.00201 -0.00000 0.00000 0.00000 2.19858 - R4 2.83348 0.00030 0.00007 -0.00178 -0.00170 2.83178 - R5 2.58636 0.00390 -0.00000 0.00000 -0.00000 2.58636 - R6 2.05627 -0.00237 -0.00082 0.00837 0.00755 2.06382 - R7 2.05410 -0.00019 0.00012 0.00151 0.00163 2.05573 - R8 2.07229 -0.00121 -0.00028 0.00368 0.00340 2.07569 - R9 2.06371 -0.00206 -0.00012 0.00010 -0.00002 2.06369 - R10 2.06039 -0.00102 0.00054 -0.00510 -0.00456 2.05583 - A1 1.80647 -0.00367 -0.00176 0.01024 0.00847 1.81494 - A2 1.80332 -0.00080 0.00149 0.01795 0.01944 1.82276 - A3 1.84589 -0.00183 -0.00062 0.01244 0.01185 1.85774 - A4 2.02769 -0.00007 0.00012 0.00496 0.00511 2.03280 - A5 2.03183 0.00082 0.00073 -0.01331 -0.01256 2.01928 - A6 1.75052 0.00134 0.00284 -0.01846 -0.01563 1.73489 - A7 1.78275 0.00026 -0.00281 0.00246 -0.00031 1.78244 - A8 1.97493 -0.00055 -0.00042 0.01091 0.01048 1.98541 - A9 1.92698 0.00020 0.00005 0.00655 0.00660 1.93358 - A10 1.94786 -0.00105 0.00015 -0.00102 -0.00088 1.94699 - A11 1.93917 0.00123 -0.00026 -0.00298 -0.00325 1.93592 - A12 1.87800 0.00017 -0.00057 -0.00241 -0.00298 1.87502 - A13 1.87551 -0.00033 0.00013 0.00446 0.00459 1.88011 - A14 1.89370 -0.00023 0.00049 -0.00454 -0.00406 1.88964 - A15 2.57727 0.01659 0.00000 0.00000 -0.00000 2.57727 - D1 -1.84832 0.00079 -0.00200 -0.00406 -0.00606 -1.85437 - D2 1.40900 -0.00151 0.00893 -0.28123 -0.27230 1.13670 - D3 3.09754 -0.00005 0.00372 -0.01727 -0.01353 3.08401 - D4 1.00964 0.00029 0.00431 -0.01795 -0.01362 0.99602 - D5 -1.10649 0.00045 0.00375 -0.00936 -0.00558 -1.11207 - D6 1.17374 -0.00050 0.00060 -0.00506 -0.00447 1.16927 - D7 -0.91416 -0.00016 0.00118 -0.00574 -0.00456 -0.91872 - D8 -3.03029 0.00001 0.00063 0.00285 0.00348 -3.02681 - D9 -1.22042 -0.00051 0.00024 -0.01293 -0.01270 -1.23312 - D10 2.97487 -0.00017 0.00082 -0.01360 -0.01279 2.96208 - D11 0.85874 -0.00001 0.00027 -0.00501 -0.00475 0.85399 - D12 -2.06364 0.00036 0.03095 0.03093 0.06191 -2.00173 - D13 0.05071 0.00017 0.03211 0.03307 0.06513 0.11584 - D14 2.08592 0.00010 0.03168 0.03938 0.07108 2.15700 - Item Value Threshold Converged? - Maximum Force 0.004306 0.002500 NO - RMS Force 0.001322 0.001667 YES - Maximum Displacement 0.226715 0.010000 NO - RMS Displacement 0.092591 0.006667 NO - Predicted change in Energy=-1.838770D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:29:49 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.999937 0.933035 0.150265 - 2 8 0 1.911396 -0.429409 0.433362 - 3 6 0 -0.391863 -0.717702 -0.294330 - 4 6 0 -1.295309 0.340526 0.261975 - 5 1 0 0.769760 -0.653480 0.426566 - 6 1 0 0.008779 -0.539214 -1.294514 - 7 1 0 -0.708772 -1.744663 -0.126033 - 8 1 0 -2.233312 0.390980 -0.307328 - 9 1 0 -0.831666 1.328243 0.216766 - 10 1 0 -1.548176 0.129640 1.298851 - 11 1 0 2.319326 0.962044 -0.765679 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.394359 0.000000 - 3 C 2.939950 2.432623 0.000000 - 4 C 3.349954 3.302292 1.498511 0.000000 - 5 H 2.026501 1.163438 1.368643 2.297748 0.000000 - 6 H 2.866987 2.572463 1.092127 2.212972 1.885276 - 7 H 3.818836 2.984644 1.087843 2.200588 1.918880 - 8 H 4.292273 4.289553 2.149483 1.098408 3.263117 - 9 H 2.859822 3.265064 2.154190 1.092059 2.556522 - 10 H 3.814944 3.609744 2.143193 1.087900 2.597496 - 11 H 0.970467 1.881555 3.224014 3.808930 2.536242 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.825742 0.000000 - 8 H 2.620452 2.630220 0.000000 - 9 H 2.545135 3.094408 1.765714 0.000000 - 10 H 3.097906 2.499581 1.765651 1.766620 0.000000 - 11 H 2.805721 4.111543 4.611151 3.320851 4.462371 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.01D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.557763 -0.692356 0.092694 - 2 8 0 1.312211 0.613315 -0.330585 - 3 6 0 -1.036343 0.675414 0.300358 - 4 6 0 -1.778392 -0.538777 -0.169366 - 5 1 0 0.152243 0.689532 -0.378056 - 6 1 0 -0.657090 0.648362 1.324163 - 7 1 0 -1.471272 1.632093 0.019283 - 8 1 0 -2.724952 -0.652415 0.376170 - 9 1 0 -1.197916 -1.450072 -0.010675 - 10 1 0 -2.013683 -0.464498 -1.228917 - 11 1 0 1.841282 -0.590493 1.015215 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.5819481 3.5193220 3.0612818 - Leave Link 202 at Thu May 23 11:29:49 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 128.1529240418 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:29:49 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.04D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:29:49 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:29:49 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999877 -0.014269 -0.004050 0.005105 Ang= -1.80 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.612364367423 - Leave Link 401 at Thu May 23 11:29:50 2019, MaxMem= 671088640 cpu: 9.8 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.659066537700 - DIIS: error= 4.73D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.659066537700 IErMin= 1 ErrMin= 4.73D-03 - ErrMax= 4.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-02 BMatP= 3.48D-02 - IDIUse=3 WtCom= 9.53D-01 WtEn= 4.73D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.810 Goal= None Shift= 0.000 - Gap= 0.826 Goal= None Shift= 0.000 - GapD= 0.810 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.09D-04 MaxDP=8.35D-03 OVMax= 3.16D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.671196996549 Delta-E= -0.012130458849 Rises=F Damp=F - DIIS: error= 9.41D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.671196996549 IErMin= 2 ErrMin= 9.41D-04 - ErrMax= 9.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 3.48D-02 - IDIUse=3 WtCom= 9.91D-01 WtEn= 9.41D-03 - Coeff-Com: -0.140D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.138D+00 0.114D+01 - Gap= 0.346 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.33D-04 MaxDP=3.64D-03 DE=-1.21D-02 OVMax= 1.38D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.671941189944 Delta-E= -0.000744193395 Rises=F Damp=F - DIIS: error= 6.59D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.671941189944 IErMin= 3 ErrMin= 6.59D-04 - ErrMax= 6.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-04 BMatP= 1.51D-03 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.59D-03 - Coeff-Com: -0.866D-01 0.540D+00 0.547D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.860D-01 0.537D+00 0.549D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=4.34D-05 MaxDP=1.42D-03 DE=-7.44D-04 OVMax= 4.58D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.672086081520 Delta-E= -0.000144891576 Rises=F Damp=F - DIIS: error= 3.60D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.672086081520 IErMin= 4 ErrMin= 3.60D-04 - ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 8.15D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 - Coeff-Com: 0.956D-02-0.149D+00 0.243D+00 0.896D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.953D-02-0.148D+00 0.242D+00 0.896D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=2.76D-05 MaxDP=7.58D-04 DE=-1.45D-04 OVMax= 4.43D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.672127993905 Delta-E= -0.000041912385 Rises=F Damp=F - DIIS: error= 7.64D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.672127993905 IErMin= 5 ErrMin= 7.64D-05 - ErrMax= 7.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-06 BMatP= 1.30D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.953D-02-0.939D-01 0.474D-01 0.324D+00 0.713D+00 - Coeff: 0.953D-02-0.939D-01 0.474D-01 0.324D+00 0.713D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=8.39D-06 MaxDP=2.63D-04 DE=-4.19D-05 OVMax= 1.66D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.672133010782 Delta-E= -0.000005016877 Rises=F Damp=F - DIIS: error= 4.94D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.672133010782 IErMin= 6 ErrMin= 4.94D-05 - ErrMax= 4.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 9.61D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.114D-02 0.255D-01-0.536D-01-0.183D+00 0.458D-01 0.117D+01 - Coeff: -0.114D-02 0.255D-01-0.536D-01-0.183D+00 0.458D-01 0.117D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=8.36D-06 MaxDP=3.43D-04 DE=-5.02D-06 OVMax= 1.95D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.672135702451 Delta-E= -0.000002691669 Rises=F Damp=F - DIIS: error= 3.62D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.672135702451 IErMin= 7 ErrMin= 3.62D-05 - ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-07 BMatP= 1.80D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.222D-02 0.263D-01-0.223D-01-0.115D+00-0.153D+00 0.354D+00 - Coeff-Com: 0.912D+00 - Coeff: -0.222D-02 0.263D-01-0.223D-01-0.115D+00-0.153D+00 0.354D+00 - Coeff: 0.912D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=4.34D-06 MaxDP=1.87D-04 DE=-2.69D-06 OVMax= 1.02D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.672136444541 Delta-E= -0.000000742090 Rises=F Damp=F - DIIS: error= 1.77D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.672136444541 IErMin= 8 ErrMin= 1.77D-05 - ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 5.56D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.373D-03 0.730D-03 0.922D-02 0.180D-01-0.608D-01-0.226D+00 - Coeff-Com: 0.230D+00 0.103D+01 - Coeff: -0.373D-03 0.730D-03 0.922D-02 0.180D-01-0.608D-01-0.226D+00 - Coeff: 0.230D+00 0.103D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=2.90D-06 MaxDP=1.37D-04 DE=-7.42D-07 OVMax= 7.81D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.672136702711 Delta-E= -0.000000258170 Rises=F Damp=F - DIIS: error= 7.69D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.672136702711 IErMin= 9 ErrMin= 7.69D-06 - ErrMax= 7.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 1.50D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.553D-03-0.793D-02 0.104D-01 0.389D-01 0.259D-01-0.179D+00 - Coeff-Com: -0.250D+00 0.364D+00 0.997D+00 - Coeff: 0.553D-03-0.793D-02 0.104D-01 0.389D-01 0.259D-01-0.179D+00 - Coeff: -0.250D+00 0.364D+00 0.997D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.74D-06 MaxDP=8.15D-05 DE=-2.58D-07 OVMax= 4.24D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.672136764740 Delta-E= -0.000000062029 Rises=F Damp=F - DIIS: error= 1.89D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.672136764740 IErMin=10 ErrMin= 1.89D-06 - ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 4.58D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.344D-05 0.408D-03-0.157D-02-0.617D-02 0.839D-02 0.437D-01 - Coeff-Com: -0.281D-01-0.142D+00-0.504D-01 0.118D+01 - Coeff: 0.344D-05 0.408D-03-0.157D-02-0.617D-02 0.839D-02 0.437D-01 - Coeff: -0.281D-01-0.142D+00-0.504D-01 0.118D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=4.18D-07 MaxDP=1.89D-05 DE=-6.20D-08 OVMax= 1.13D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.672136768446 Delta-E= -0.000000003707 Rises=F Damp=F - DIIS: error= 4.37D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.672136768446 IErMin=11 ErrMin= 4.37D-07 - ErrMax= 4.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 2.67D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.577D-04 0.872D-03-0.107D-02-0.455D-02-0.219D-02 0.245D-01 - Coeff-Com: 0.163D-01-0.422D-01-0.117D+00 0.133D+00 0.992D+00 - Coeff: -0.577D-04 0.872D-03-0.107D-02-0.455D-02-0.219D-02 0.245D-01 - Coeff: 0.163D-01-0.422D-01-0.117D+00 0.133D+00 0.992D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=9.74D-08 MaxDP=3.24D-06 DE=-3.71D-09 OVMax= 2.18D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.672136768698 Delta-E= -0.000000000252 Rises=F Damp=F - DIIS: error= 1.56D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.672136768698 IErMin=12 ErrMin= 1.56D-07 - ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-11 BMatP= 3.05D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.378D-05-0.110D-03 0.301D-03 0.890D-03-0.108D-02-0.572D-02 - Coeff-Com: -0.474D-04 0.225D-01 0.675D-02-0.116D+00-0.119D+00 0.121D+01 - Coeff: 0.378D-05-0.110D-03 0.301D-03 0.890D-03-0.108D-02-0.572D-02 - Coeff: -0.474D-04 0.225D-01 0.675D-02-0.116D+00-0.119D+00 0.121D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=3.90D-08 MaxDP=9.15D-07 DE=-2.52D-10 OVMax= 7.13D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.672136768737 Delta-E= -0.000000000039 Rises=F Damp=F - DIIS: error= 8.07D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.672136768737 IErMin=13 ErrMin= 8.07D-08 - ErrMax= 8.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-12 BMatP= 3.95D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.819D-05-0.124D-03 0.161D-03 0.611D-03 0.248D-03-0.333D-02 - Coeff-Com: -0.169D-02 0.665D-02 0.117D-01-0.109D-01-0.147D+00-0.254D-01 - Coeff-Com: 0.117D+01 - Coeff: 0.819D-05-0.124D-03 0.161D-03 0.611D-03 0.248D-03-0.333D-02 - Coeff: -0.169D-02 0.665D-02 0.117D-01-0.109D-01-0.147D+00-0.254D-01 - Coeff: 0.117D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.62D-08 MaxDP=4.01D-07 DE=-3.86D-11 OVMax= 2.26D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.672136768748 Delta-E= -0.000000000011 Rises=F Damp=F - DIIS: error= 3.01D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.672136768748 IErMin=14 ErrMin= 3.01D-08 - ErrMax= 3.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-13 BMatP= 5.58D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.611D-06-0.108D-05-0.193D-04-0.491D-04 0.194D-03 0.420D-03 - Coeff-Com: -0.184D-03-0.237D-02-0.450D-03 0.203D-01-0.718D-02-0.202D+00 - Coeff-Com: 0.239D+00 0.952D+00 - Coeff: 0.611D-06-0.108D-05-0.193D-04-0.491D-04 0.194D-03 0.420D-03 - Coeff: -0.184D-03-0.237D-02-0.450D-03 0.203D-01-0.718D-02-0.202D+00 - Coeff: 0.239D+00 0.952D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=4.84D-09 MaxDP=1.18D-07 DE=-1.13D-11 OVMax= 7.09D-07 - - SCF Done: E(UM062X) = -230.672136769 A.U. after 14 cycles - NFock= 14 Conv=0.48D-08 -V/T= 2.0054 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294233101428D+02 PE=-7.975133659572D+02 EE= 2.092649950038D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:30:09 2019, MaxMem= 671088640 cpu: 142.6 elap: 19.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:30:09 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:30:09 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:30:13 2019, MaxMem= 671088640 cpu: 63.8 elap: 3.2 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-5.81008536D-01-2.37486234D-02 6.94562838D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000489048 0.001199290 -0.002644579 - 2 8 0.000326092 -0.000022938 0.006185659 - 3 6 -0.004985569 -0.001548720 -0.001224078 - 4 6 0.000156339 0.002663547 -0.000292037 - 5 1 0.007728665 0.004167373 -0.010644766 - 6 1 -0.003264145 -0.001663727 0.003697940 - 7 1 0.001108017 0.000215332 -0.001443142 - 8 1 0.001947025 -0.000498618 0.001174116 - 9 1 0.000001518 -0.001621436 -0.000168768 - 10 1 -0.001058150 0.000418817 0.000374378 - 11 1 -0.002448839 -0.003308921 0.004985276 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.010644766 RMS 0.003280667 - Leave Link 716 at Thu May 23 11:30:13 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.016706206 RMS 0.003376216 - Search for a local minimum. - Step number 23 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .20010D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 16 15 18 21 19 - 22 23 - DE= -9.54D-05 DEPred=-1.84D-04 R= 5.19D-01 - TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 8.4090D-02 8.9728D-01 - Trust test= 5.19D-01 RLast= 2.99D-01 DXMaxT set to 8.41D-02 - ITU= 1 0 -1 -1 0 0 -1 -1 1 0 -1 -1 1 -1 0 -1 1 1 1 1 - ITU= 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00036 0.00371 0.00726 0.02072 0.02636 - Eigenvalues --- 0.04383 0.05076 0.06004 0.09145 0.12161 - Eigenvalues --- 0.14766 0.15780 0.16288 0.18037 0.19714 - Eigenvalues --- 0.26492 0.31046 0.32230 0.33015 0.33266 - Eigenvalues --- 0.36832 0.44621 0.59780 0.793151000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-7.58015397D-04 EMin= 3.56908704D-04 - Quartic linear search produced a step of -0.29815. - Maximum step size ( 0.084) exceeded in Quadratic search. - -- Step size scaled by 0.865 - Iteration 1 RMS(Cart)= 0.11638143 RMS(Int)= 0.02404619 - Iteration 2 RMS(Cart)= 0.04775611 RMS(Int)= 0.00104895 - Iteration 3 RMS(Cart)= 0.00135596 RMS(Int)= 0.00011351 - Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00011351 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011351 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.63D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63496 -0.00263 0.00110 -0.00802 -0.00692 2.62803 - R2 1.83392 -0.00562 -0.00072 -0.00780 -0.00851 1.82540 - R3 2.19858 -0.00196 0.00000 0.00000 0.00000 2.19858 - R4 2.83178 0.00041 0.00051 0.00270 0.00321 2.83498 - R5 2.58636 0.00418 0.00000 0.00000 0.00000 2.58636 - R6 2.06382 -0.00486 -0.00225 -0.00227 -0.00453 2.05930 - R7 2.05573 -0.00074 -0.00049 0.00225 0.00176 2.05749 - R8 2.07569 -0.00228 -0.00101 -0.00243 -0.00344 2.07225 - R9 2.06369 -0.00147 0.00001 -0.00640 -0.00640 2.05729 - R10 2.05583 0.00051 0.00136 -0.00877 -0.00741 2.04842 - A1 1.81494 -0.00573 -0.00253 -0.01665 -0.01918 1.79577 - A2 1.82276 -0.00322 -0.00580 0.02320 0.01740 1.84016 - A3 1.85774 -0.00312 -0.00353 -0.01588 -0.01962 1.83812 - A4 2.03280 -0.00053 -0.00152 0.00628 0.00481 2.03761 - A5 2.01928 0.00220 0.00374 -0.01186 -0.00842 2.01085 - A6 1.73489 0.00212 0.00466 0.03975 0.04446 1.77935 - A7 1.78244 0.00059 0.00009 -0.01940 -0.01968 1.76276 - A8 1.98541 -0.00138 -0.00312 0.00343 0.00042 1.98583 - A9 1.93358 -0.00062 -0.00197 0.01441 0.01240 1.94598 - A10 1.94699 -0.00114 0.00026 -0.00906 -0.00881 1.93818 - A11 1.93592 0.00166 0.00097 -0.00022 0.00066 1.93659 - A12 1.87502 0.00068 0.00089 -0.00663 -0.00570 1.86932 - A13 1.88011 -0.00057 -0.00137 0.01203 0.01055 1.89066 - A14 1.88964 -0.00002 0.00121 -0.01050 -0.00933 1.88030 - A15 2.57727 0.01671 0.00000 0.00000 0.00000 2.57727 - D1 -1.85437 0.00123 0.00181 -0.00851 -0.00671 -1.86108 - D2 1.13670 -0.00007 0.08119 -0.07692 0.00427 1.14096 - D3 3.08401 0.00000 0.00403 -0.02078 -0.01688 3.06713 - D4 0.99602 0.00031 0.00406 -0.01608 -0.01209 0.98393 - D5 -1.11207 -0.00003 0.00166 0.00359 0.00518 -1.10689 - D6 1.16927 -0.00034 0.00133 -0.06231 -0.06102 1.10825 - D7 -0.91872 -0.00003 0.00136 -0.05761 -0.05623 -0.97495 - D8 -3.02681 -0.00037 -0.00104 -0.03793 -0.03896 -3.06577 - D9 -1.23312 -0.00014 0.00379 -0.06097 -0.05713 -1.29025 - D10 2.96208 0.00017 0.00381 -0.05627 -0.05234 2.90974 - D11 0.85399 -0.00017 0.00142 -0.03659 -0.03507 0.81892 - D12 -2.00173 0.00123 -0.01846 0.28720 0.26896 -1.73277 - D13 0.11584 0.00042 -0.01942 0.30596 0.28660 0.40244 - D14 2.15700 -0.00019 -0.02119 0.31681 0.29535 2.45235 - Item Value Threshold Converged? - Maximum Force 0.005727 0.002500 NO - RMS Force 0.002001 0.001667 NO - Maximum Displacement 0.363213 0.010000 NO - RMS Displacement 0.162345 0.006667 NO - Predicted change in Energy=-4.857499D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:30:13 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.892362 0.961837 0.299339 - 2 8 0 1.903221 -0.428279 0.338016 - 3 6 0 -0.411285 -0.788087 -0.318685 - 4 6 0 -1.210535 0.356336 0.230973 - 5 1 0 0.784188 -0.746532 0.346372 - 6 1 0 -0.093968 -0.710070 -1.358271 - 7 1 0 -0.768646 -1.778601 -0.041902 - 8 1 0 -2.169331 0.463826 -0.290236 - 9 1 0 -0.676012 1.297695 0.115482 - 10 1 0 -1.410481 0.217627 1.287282 - 11 1 0 2.160587 1.154248 -0.608470 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.390696 0.000000 - 3 C 2.958205 2.432623 0.000000 - 4 C 3.162164 3.212873 1.500209 0.000000 - 5 H 2.036856 1.163438 1.368643 2.282226 0.000000 - 6 H 3.080333 2.635443 1.089732 2.215770 1.917888 - 7 H 3.835024 3.017711 1.088776 2.197199 1.904525 - 8 H 4.134364 4.216186 2.158430 1.096586 3.254767 - 9 H 2.596758 3.111422 2.146874 1.088673 2.522768 - 10 H 3.526848 3.506982 2.142191 1.083978 2.575168 - 11 H 0.965963 1.861844 3.235918 3.564519 2.533606 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.824768 0.000000 - 8 H 2.612634 2.655573 0.000000 - 9 H 2.557703 3.081712 1.757824 0.000000 - 10 H 3.097221 2.482661 1.767775 1.754738 0.000000 - 11 H 3.020083 4.183660 4.396151 2.931037 4.150140 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.36D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.498790 -0.698727 0.054604 - 2 8 0 1.300275 0.644535 -0.245854 - 3 6 0 -1.084725 0.732139 0.225053 - 4 6 0 -1.656436 -0.607614 -0.133886 - 5 1 0 0.149609 0.768357 -0.365110 - 6 1 0 -0.838179 0.895082 1.273948 - 7 1 0 -1.567242 1.584697 -0.250084 - 8 1 0 -2.623996 -0.775443 0.354132 - 9 1 0 -0.994728 -1.412412 0.181791 - 10 1 0 -1.795326 -0.695452 -1.205335 - 11 1 0 1.724308 -0.678448 0.993653 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9393180 3.7960670 3.1644803 - Leave Link 202 at Thu May 23 11:30:13 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 129.1959683284 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:30:13 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.07D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:30:13 2019, MaxMem= 671088640 cpu: 9.6 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:30:13 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999665 0.021319 0.009296 -0.011395 Ang= 2.97 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.613671918081 - Leave Link 401 at Thu May 23 11:30:14 2019, MaxMem= 671088640 cpu: 9.7 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.649576027421 - DIIS: error= 6.25D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.649576027421 IErMin= 1 ErrMin= 6.25D-03 - ErrMax= 6.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-02 BMatP= 6.16D-02 - IDIUse=3 WtCom= 9.37D-01 WtEn= 6.25D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.809 Goal= None Shift= 0.000 - Gap= 0.823 Goal= None Shift= 0.000 - GapD= 0.809 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=5.23D-04 MaxDP=9.49D-03 OVMax= 4.28D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.670840889697 Delta-E= -0.021264862276 Rises=F Damp=F - DIIS: error= 1.11D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.670840889697 IErMin= 2 ErrMin= 1.11D-03 - ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-03 BMatP= 6.16D-02 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 - Coeff-Com: -0.142D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.141D+00 0.114D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.58D-04 MaxDP=3.39D-03 DE=-2.13D-02 OVMax= 1.43D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.672112294137 Delta-E= -0.001271404441 Rises=F Damp=F - DIIS: error= 6.46D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.672112294137 IErMin= 3 ErrMin= 6.46D-04 - ErrMax= 6.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-04 BMatP= 2.21D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.46D-03 - Coeff-Com: -0.617D-01 0.378D+00 0.683D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.613D-01 0.376D+00 0.685D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=4.60D-05 MaxDP=1.47D-03 DE=-1.27D-03 OVMax= 4.32D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.672206603347 Delta-E= -0.000094309210 Rises=F Damp=F - DIIS: error= 4.53D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.672206603347 IErMin= 4 ErrMin= 4.53D-04 - ErrMax= 4.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-04 BMatP= 5.58D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.53D-03 - Coeff-Com: 0.669D-02-0.130D+00 0.410D+00 0.714D+00 - Coeff-En: 0.000D+00 0.000D+00 0.110D+00 0.890D+00 - Coeff: 0.666D-02-0.129D+00 0.408D+00 0.714D+00 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=2.77D-05 MaxDP=8.62D-04 DE=-9.43D-05 OVMax= 2.83D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.672263344246 Delta-E= -0.000056740899 Rises=F Damp=F - DIIS: error= 7.97D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.672263344246 IErMin= 5 ErrMin= 7.97D-05 - ErrMax= 7.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-06 BMatP= 2.57D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.720D-02-0.737D-01 0.792D-01 0.229D+00 0.759D+00 - Coeff: 0.720D-02-0.737D-01 0.792D-01 0.229D+00 0.759D+00 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=7.98D-06 MaxDP=2.30D-04 DE=-5.67D-05 OVMax= 1.34D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.672266901031 Delta-E= -0.000003556785 Rises=F Damp=F - DIIS: error= 3.57D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.672266901031 IErMin= 6 ErrMin= 3.57D-05 - ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 9.66D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.218D-02-0.122D-01-0.256D-01-0.122D-01 0.270D+00 0.778D+00 - Coeff: 0.218D-02-0.122D-01-0.256D-01-0.122D-01 0.270D+00 0.778D+00 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=4.28D-06 MaxDP=1.31D-04 DE=-3.56D-06 OVMax= 8.51D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.672267910056 Delta-E= -0.000001009025 Rises=F Damp=F - DIIS: error= 2.06D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.672267910056 IErMin= 7 ErrMin= 2.06D-05 - ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-07 BMatP= 2.03D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.122D-02 0.160D-01-0.270D-01-0.622D-01-0.145D+00 0.274D+00 - Coeff-Com: 0.945D+00 - Coeff: -0.122D-02 0.160D-01-0.270D-01-0.622D-01-0.145D+00 0.274D+00 - Coeff: 0.945D+00 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=3.12D-06 MaxDP=1.19D-04 DE=-1.01D-06 OVMax= 7.03D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.672268303068 Delta-E= -0.000000393012 Rises=F Damp=F - DIIS: error= 1.04D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.672268303068 IErMin= 8 ErrMin= 1.04D-05 - ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-08 BMatP= 4.71D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.251D-05-0.161D-02 0.737D-02 0.134D-01-0.946D-02-0.142D+00 - Coeff-Com: -0.128D+00 0.126D+01 - Coeff: -0.251D-05-0.161D-02 0.737D-02 0.134D-01-0.946D-02-0.142D+00 - Coeff: -0.128D+00 0.126D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.68D-06 MaxDP=7.93D-05 DE=-3.93D-07 OVMax= 3.89D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.672268406463 Delta-E= -0.000000103395 Rises=F Damp=F - DIIS: error= 5.28D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.672268406463 IErMin= 9 ErrMin= 5.28D-06 - ErrMax= 5.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 5.39D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.311D-03-0.434D-02 0.817D-02 0.173D-01 0.383D-01-0.104D+00 - Coeff-Com: -0.254D+00 0.147D+00 0.115D+01 - Coeff: 0.311D-03-0.434D-02 0.817D-02 0.173D-01 0.383D-01-0.104D+00 - Coeff: -0.254D+00 0.147D+00 0.115D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.10D-06 MaxDP=5.43D-05 DE=-1.03D-07 OVMax= 2.79D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.672268439355 Delta-E= -0.000000032893 Rises=F Damp=F - DIIS: error= 2.10D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.672268439355 IErMin=10 ErrMin= 2.10D-06 - ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-09 BMatP= 1.57D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.311D-04-0.102D-03-0.644D-03-0.136D-02 0.898D-02 0.140D-01 - Coeff-Com: 0.101D-01-0.302D+00 0.150D+00 0.112D+01 - Coeff: 0.311D-04-0.102D-03-0.644D-03-0.136D-02 0.898D-02 0.140D-01 - Coeff: 0.101D-01-0.302D+00 0.150D+00 0.112D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=5.13D-07 MaxDP=2.54D-05 DE=-3.29D-08 OVMax= 1.30D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.672268444917 Delta-E= -0.000000005562 Rises=F Damp=F - DIIS: error= 7.80D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.672268444917 IErMin=11 ErrMin= 7.80D-07 - ErrMax= 7.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-10 BMatP= 3.28D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.463D-04 0.763D-03-0.177D-02-0.365D-02-0.345D-02 0.225D-01 - Coeff-Com: 0.528D-01-0.134D+00-0.147D+00 0.373D+00 0.840D+00 - Coeff: -0.463D-04 0.763D-03-0.177D-02-0.365D-02-0.345D-02 0.225D-01 - Coeff: 0.528D-01-0.134D+00-0.147D+00 0.373D+00 0.840D+00 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.34D-07 MaxDP=6.50D-06 DE=-5.56D-09 OVMax= 3.63D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.672268445344 Delta-E= -0.000000000426 Rises=F Damp=F - DIIS: error= 1.81D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.672268445344 IErMin=12 ErrMin= 1.81D-07 - ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-11 BMatP= 5.17D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.312D-05 0.109D-04 0.361D-04 0.108D-03-0.611D-03-0.256D-02 - Coeff-Com: 0.597D-03 0.267D-01-0.590D-02-0.119D+00-0.235D-01 0.112D+01 - Coeff: -0.312D-05 0.109D-04 0.361D-04 0.108D-03-0.611D-03-0.256D-02 - Coeff: 0.597D-03 0.267D-01-0.590D-02-0.119D+00-0.235D-01 0.112D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=3.40D-08 MaxDP=1.30D-06 DE=-4.26D-10 OVMax= 8.75D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.672268445375 Delta-E= -0.000000000031 Rises=F Damp=F - DIIS: error= 7.37D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.672268445375 IErMin=13 ErrMin= 7.37D-08 - ErrMax= 7.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-12 BMatP= 3.31D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.503D-05-0.840D-04 0.210D-03 0.398D-03 0.452D-03-0.291D-02 - Coeff-Com: -0.484D-02 0.121D-01 0.191D-01-0.377D-01-0.950D-01-0.360D-02 - Coeff-Com: 0.111D+01 - Coeff: 0.503D-05-0.840D-04 0.210D-03 0.398D-03 0.452D-03-0.291D-02 - Coeff: -0.484D-02 0.121D-01 0.191D-01-0.377D-01-0.950D-01-0.360D-02 - Coeff: 0.111D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.27D-08 MaxDP=3.52D-07 DE=-3.13D-11 OVMax= 2.48D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.672268445382 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 3.24D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.672268445382 IErMin=14 ErrMin= 3.24D-08 - ErrMax= 3.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 5.46D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.131D-05-0.140D-04 0.237D-04 0.341D-04 0.177D-03-0.598D-04 - Coeff-Com: -0.298D-03-0.433D-02 0.494D-02 0.182D-01-0.123D-01-0.218D+00 - Coeff-Com: 0.163D+00 0.105D+01 - Coeff: 0.131D-05-0.140D-04 0.237D-04 0.341D-04 0.177D-03-0.598D-04 - Coeff: -0.298D-03-0.433D-02 0.494D-02 0.182D-01-0.123D-01-0.218D+00 - Coeff: 0.163D+00 0.105D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=6.12D-09 MaxDP=1.43D-07 DE=-6.65D-12 OVMax= 1.04D-06 - - SCF Done: E(UM062X) = -230.672268445 A.U. after 14 cycles - NFock= 14 Conv=0.61D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294533376276D+02 PE=-7.996129659270D+02 EE= 2.102913915257D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 11:30:35 2019, MaxMem= 671088640 cpu: 146.8 elap: 20.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:30:35 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:30:35 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:30:38 2019, MaxMem= 671088640 cpu: 69.8 elap: 3.5 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-5.84988454D-01-8.20560174D-02 6.57124582D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000347608 0.000879988 -0.000605552 - 2 8 0.002588489 -0.004231090 0.007807962 - 3 6 -0.007320754 -0.003202567 0.002740814 - 4 6 0.001680369 0.002222219 -0.003525312 - 5 1 0.004909910 0.007582911 -0.011403387 - 6 1 -0.001444673 -0.000514643 0.003126714 - 7 1 0.001047737 -0.000388693 -0.002352968 - 8 1 0.001162261 -0.001536629 0.000950435 - 9 1 0.000461803 0.000540963 -0.000219729 - 10 1 -0.001808056 -0.000527445 0.002807562 - 11 1 -0.000929478 -0.000825013 0.000673461 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.011403387 RMS 0.003599395 - Leave Link 716 at Thu May 23 11:30:38 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.016918974 RMS 0.003028486 - Search for a local minimum. - Step number 24 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .12560D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 16 19 23 24 - DE= -1.32D-04 DEPred=-4.86D-04 R= 2.71D-01 - Trust test= 2.71D-01 RLast= 5.12D-01 DXMaxT set to 8.41D-02 - ITU= 0 1 0 -1 -1 0 0 -1 -1 1 0 -1 -1 1 -1 0 -1 1 1 1 - ITU= 1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00104 0.00155 0.00463 0.02080 0.02538 - Eigenvalues --- 0.04449 0.05232 0.06010 0.09463 0.12279 - Eigenvalues --- 0.14652 0.15854 0.16358 0.18068 0.20085 - Eigenvalues --- 0.26451 0.30970 0.32298 0.33030 0.33242 - Eigenvalues --- 0.36509 0.46017 0.59771 0.723571000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-1.31110080D-04 EMin= 1.03843296D-03 - Quartic linear search produced a step of -0.38744. - Iteration 1 RMS(Cart)= 0.09728047 RMS(Int)= 0.00455205 - Iteration 2 RMS(Cart)= 0.00555514 RMS(Int)= 0.00002808 - Iteration 3 RMS(Cart)= 0.00001717 RMS(Int)= 0.00002667 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002667 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.39D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62803 0.00001 0.00268 -0.00415 -0.00147 2.62657 - R2 1.82540 -0.00102 0.00330 -0.00437 -0.00107 1.82433 - R3 2.19858 0.00006 0.00000 0.00000 0.00000 2.19858 - R4 2.83498 -0.00023 -0.00124 0.00131 0.00006 2.83505 - R5 2.58636 0.00383 0.00000 0.00000 0.00000 2.58636 - R6 2.05930 -0.00348 0.00175 -0.00473 -0.00297 2.05632 - R7 2.05749 -0.00057 -0.00068 -0.00023 -0.00091 2.05658 - R8 2.07225 -0.00161 0.00133 -0.00307 -0.00173 2.07051 - R9 2.05729 0.00074 0.00248 -0.00230 0.00018 2.05747 - R10 2.04842 0.00311 0.00287 -0.00026 0.00261 2.05103 - A1 1.79577 -0.00123 0.00743 -0.00786 -0.00043 1.79533 - A2 1.84016 -0.00322 -0.00674 0.00337 -0.00337 1.83679 - A3 1.83812 -0.00052 0.00760 -0.00179 0.00586 1.84398 - A4 2.03761 -0.00062 -0.00187 -0.00334 -0.00522 2.03239 - A5 2.01085 0.00208 0.00326 0.00226 0.00560 2.01645 - A6 1.77935 0.00029 -0.01723 0.00855 -0.00869 1.77066 - A7 1.76276 0.00000 0.00762 0.00066 0.00835 1.77111 - A8 1.98583 -0.00131 -0.00016 -0.00424 -0.00443 1.98140 - A9 1.94598 -0.00167 -0.00481 -0.00061 -0.00540 1.94058 - A10 1.93818 0.00008 0.00341 -0.00212 0.00129 1.93947 - A11 1.93659 0.00101 -0.00026 0.00310 0.00287 1.93946 - A12 1.86932 0.00088 0.00221 0.00043 0.00262 1.87195 - A13 1.89066 -0.00038 -0.00409 0.00025 -0.00380 1.88686 - A14 1.88030 0.00011 0.00362 -0.00112 0.00251 1.88281 - A15 2.57727 0.01692 -0.00000 0.00000 -0.00000 2.57727 - D1 -1.86108 0.00126 0.00260 0.02023 0.02283 -1.83825 - D2 1.14096 -0.00089 -0.00165 -0.03263 -0.03428 1.10668 - D3 3.06713 0.00002 0.00654 -0.01142 -0.00485 3.06228 - D4 0.98393 -0.00004 0.00468 -0.01014 -0.00544 0.97849 - D5 -1.10689 -0.00091 -0.00201 -0.00939 -0.01139 -1.11827 - D6 1.10825 0.00032 0.02364 -0.01906 0.00459 1.11284 - D7 -0.97495 0.00026 0.02179 -0.01778 0.00400 -0.97095 - D8 -3.06577 -0.00061 0.01509 -0.01703 -0.00194 -3.06771 - D9 -1.29025 0.00068 0.02213 -0.01066 0.01147 -1.27878 - D10 2.90974 0.00062 0.02028 -0.00938 0.01088 2.92062 - D11 0.81892 -0.00025 0.01359 -0.00863 0.00493 0.82385 - D12 -1.73277 0.00072 -0.10421 -0.03965 -0.14392 -1.87668 - D13 0.40244 -0.00006 -0.11104 -0.04023 -0.15128 0.25116 - D14 2.45235 -0.00138 -0.11443 -0.04174 -0.15610 2.29625 - Item Value Threshold Converged? - Maximum Force 0.003475 0.002500 NO - RMS Force 0.001256 0.001667 YES - Maximum Displacement 0.239152 0.010000 NO - RMS Displacement 0.098506 0.006667 NO - Predicted change in Energy=-1.297440D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:30:38 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.949501 0.955865 0.203710 - 2 8 0 1.905587 -0.418276 0.407880 - 3 6 0 -0.396071 -0.748014 -0.307170 - 4 6 0 -1.257505 0.345865 0.251480 - 5 1 0 0.775041 -0.692817 0.398971 - 6 1 0 -0.040340 -0.611979 -1.326503 - 7 1 0 -0.729253 -1.762103 -0.095043 - 8 1 0 -2.195654 0.435577 -0.307375 - 9 1 0 -0.754131 1.309588 0.194332 - 10 1 0 -1.501461 0.158600 1.292353 - 11 1 0 2.244386 1.027694 -0.712735 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.389919 0.000000 - 3 C 2.943791 2.432623 0.000000 - 4 C 3.264853 3.257841 1.500243 0.000000 - 5 H 2.033626 1.163438 1.368643 2.287325 0.000000 - 6 H 2.959586 2.613855 1.088159 2.211105 1.910141 - 7 H 3.827836 3.000198 1.088294 2.200605 1.910582 - 8 H 4.208826 4.249804 2.153924 1.095669 3.255338 - 9 H 2.726689 3.178871 2.147892 1.088767 2.527819 - 10 H 3.705390 3.566940 2.145299 1.085358 2.589499 - 11 H 0.965395 1.860481 3.207747 3.695652 2.520918 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.820406 0.000000 - 8 H 2.604107 2.650512 0.000000 - 9 H 2.552422 3.085392 1.758862 0.000000 - 10 H 3.096300 2.492042 1.765716 1.757535 0.000000 - 11 H 2.878405 4.123960 4.497653 3.145368 4.336713 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 7.80D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.529682 -0.694476 0.087281 - 2 8 0 1.306387 0.619654 -0.306515 - 3 6 0 -1.054578 0.702944 0.273621 - 4 6 0 -1.723461 -0.568481 -0.158591 - 5 1 0 0.149884 0.725812 -0.375940 - 6 1 0 -0.740005 0.755651 1.313984 - 7 1 0 -1.513377 1.620952 -0.088524 - 8 1 0 -2.669326 -0.719025 0.373543 - 9 1 0 -1.094864 -1.432818 0.049255 - 10 1 0 -1.933456 -0.557557 -1.223384 - 11 1 0 1.780825 -0.601218 1.014760 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.2881277 3.6417761 3.1174799 - Leave Link 202 at Thu May 23 11:30:39 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 128.7353819236 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:30:39 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.05D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:30:39 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:30:39 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999908 -0.010528 -0.005335 0.006662 Ang= -1.55 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.613440080077 - Leave Link 401 at Thu May 23 11:30:39 2019, MaxMem= 671088640 cpu: 10.6 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.663132619615 - DIIS: error= 4.58D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.663132619615 IErMin= 1 ErrMin= 4.58D-03 - ErrMax= 4.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-02 BMatP= 2.54D-02 - IDIUse=3 WtCom= 9.54D-01 WtEn= 4.58D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.808 Goal= None Shift= 0.000 - Gap= 0.828 Goal= None Shift= 0.000 - GapD= 0.808 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.34D-04 MaxDP=6.43D-03 OVMax= 2.62D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.671854459213 Delta-E= -0.008721839598 Rises=F Damp=F - DIIS: error= 7.29D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.671854459213 IErMin= 2 ErrMin= 7.29D-04 - ErrMax= 7.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-03 BMatP= 2.54D-02 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.29D-03 - Coeff-Com: -0.139D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.138D+00 0.114D+01 - Gap= 0.346 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=1.05D-04 MaxDP=2.82D-03 DE=-8.72D-03 OVMax= 1.01D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.672341847522 Delta-E= -0.000487388309 Rises=F Damp=F - DIIS: error= 5.51D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.672341847522 IErMin= 3 ErrMin= 5.51D-04 - ErrMax= 5.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-04 BMatP= 1.00D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03 - Coeff-Com: -0.829D-01 0.533D+00 0.550D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.824D-01 0.530D+00 0.552D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.45D-05 MaxDP=1.12D-03 DE=-4.87D-04 OVMax= 3.67D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.672429700991 Delta-E= -0.000087853469 Rises=F Damp=F - DIIS: error= 2.44D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.672429700991 IErMin= 4 ErrMin= 2.44D-04 - ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-05 BMatP= 5.05D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 - Coeff-Com: 0.951D-02-0.145D+00 0.249D+00 0.886D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.948D-02-0.144D+00 0.248D+00 0.886D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.98D-05 MaxDP=6.30D-04 DE=-8.79D-05 OVMax= 2.27D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.672452023930 Delta-E= -0.000022322939 Rises=F Damp=F - DIIS: error= 6.66D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.672452023930 IErMin= 5 ErrMin= 6.66D-05 - ErrMax= 6.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-06 BMatP= 8.13D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.878D-02-0.915D-01 0.683D-01 0.355D+00 0.659D+00 - Coeff: 0.878D-02-0.915D-01 0.683D-01 0.355D+00 0.659D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=4.79D-06 MaxDP=1.40D-04 DE=-2.23D-05 OVMax= 7.73D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.672453715900 Delta-E= -0.000001691970 Rises=F Damp=F - DIIS: error= 2.28D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.672453715900 IErMin= 6 ErrMin= 2.28D-05 - ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-07 BMatP= 5.29D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.197D-03 0.906D-02-0.369D-01-0.106D+00 0.131D+00 0.100D+01 - Coeff: 0.197D-03 0.906D-02-0.369D-01-0.106D+00 0.131D+00 0.100D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=3.88D-06 MaxDP=1.39D-04 DE=-1.69D-06 OVMax= 9.00D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.672454379119 Delta-E= -0.000000663219 Rises=F Damp=F - DIIS: error= 2.05D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.672454379119 IErMin= 7 ErrMin= 2.05D-05 - ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 7.61D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.136D-02 0.180D-01-0.210D-01-0.903D-01-0.102D+00 0.336D+00 - Coeff-Com: 0.861D+00 - Coeff: -0.136D-02 0.180D-01-0.210D-01-0.903D-01-0.102D+00 0.336D+00 - Coeff: 0.861D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=2.08D-06 MaxDP=8.26D-05 DE=-6.63D-07 OVMax= 4.53D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.672454581404 Delta-E= -0.000000202285 Rises=F Damp=F - DIIS: error= 9.01D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.672454581404 IErMin= 8 ErrMin= 9.01D-06 - ErrMax= 9.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-08 BMatP= 2.08D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.234D-03 0.793D-03 0.490D-02 0.824D-02-0.518D-01-0.143D+00 - Coeff-Com: 0.148D+00 0.103D+01 - Coeff: -0.234D-03 0.793D-03 0.490D-02 0.824D-02-0.518D-01-0.143D+00 - Coeff: 0.148D+00 0.103D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.38D-06 MaxDP=6.46D-05 DE=-2.02D-07 OVMax= 3.60D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.672454658969 Delta-E= -0.000000077566 Rises=F Damp=F - DIIS: error= 4.56D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.672454658969 IErMin= 9 ErrMin= 4.56D-06 - ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-08 BMatP= 4.68D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.432D-03-0.625D-02 0.900D-02 0.322D-01 0.237D-01-0.150D+00 - Coeff-Com: -0.323D+00 0.186D+00 0.123D+01 - Coeff: 0.432D-03-0.625D-02 0.900D-02 0.322D-01 0.237D-01-0.150D+00 - Coeff: -0.323D+00 0.186D+00 0.123D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.22D-06 MaxDP=5.82D-05 DE=-7.76D-08 OVMax= 3.05D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.672454690427 Delta-E= -0.000000031458 Rises=F Damp=F - DIIS: error= 1.44D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.672454690427 IErMin=10 ErrMin= 1.44D-06 - ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 1.55D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.567D-05 0.475D-03-0.154D-02-0.566D-02 0.967D-02 0.455D-01 - Coeff-Com: -0.172D-01-0.198D+00-0.577D-01 0.122D+01 - Coeff: -0.567D-05 0.475D-03-0.154D-02-0.566D-02 0.967D-02 0.455D-01 - Coeff: -0.172D-01-0.198D+00-0.577D-01 0.122D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=3.67D-07 MaxDP=1.75D-05 DE=-3.15D-08 OVMax= 9.61D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.672454692928 Delta-E= -0.000000002501 Rises=F Damp=F - DIIS: error= 3.82D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.672454692928 IErMin=11 ErrMin= 3.82D-07 - ErrMax= 3.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 1.42D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.515D-04 0.831D-03-0.134D-02-0.500D-02-0.429D-03 0.304D-01 - Coeff-Com: 0.253D-01-0.660D-01-0.141D+00 0.275D+00 0.882D+00 - Coeff: -0.515D-04 0.831D-03-0.134D-02-0.500D-02-0.429D-03 0.304D-01 - Coeff: 0.253D-01-0.660D-01-0.141D+00 0.275D+00 0.882D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=6.42D-08 MaxDP=2.77D-06 DE=-2.50D-09 OVMax= 1.58D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.672454693028 Delta-E= -0.000000000101 Rises=F Damp=F - DIIS: error= 1.41D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.672454693028 IErMin=12 ErrMin= 1.41D-07 - ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 1.43D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.823D-05 0.102D-03-0.724D-04-0.442D-03-0.970D-03 0.206D-02 - Coeff-Com: 0.280D-02 0.528D-02-0.145D-01-0.448D-01 0.108D+00 0.943D+00 - Coeff: -0.823D-05 0.102D-03-0.724D-04-0.442D-03-0.970D-03 0.206D-02 - Coeff: 0.280D-02 0.528D-02-0.145D-01-0.448D-01 0.108D+00 0.943D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.41D-08 MaxDP=4.36D-07 DE=-1.01D-10 OVMax= 2.87D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.672454693033 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 5.62D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.672454693033 IErMin=13 ErrMin= 5.62D-08 - ErrMax= 5.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-12 BMatP= 1.22D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.434D-05-0.800D-04 0.165D-03 0.506D-03-0.270D-03-0.327D-02 - Coeff-Com: -0.262D-02 0.110D-01 0.133D-01-0.479D-01-0.965D-01 0.277D+00 - Coeff-Com: 0.849D+00 - Coeff: 0.434D-05-0.800D-04 0.165D-03 0.506D-03-0.270D-03-0.327D-02 - Coeff: -0.262D-02 0.110D-01 0.133D-01-0.479D-01-0.965D-01 0.277D+00 - Coeff: 0.849D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=6.20D-09 MaxDP=1.37D-07 DE=-5.17D-12 OVMax= 1.05D-06 - - SCF Done: E(UM062X) = -230.672454693 A.U. after 13 cycles - NFock= 13 Conv=0.62D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294565696474D+02 PE=-7.986896014604D+02 EE= 2.098251951963D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 11:30:57 2019, MaxMem= 671088640 cpu: 134.9 elap: 17.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:30:57 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:30:57 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:31:00 2019, MaxMem= 671088640 cpu: 59.3 elap: 3.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-5.80234960D-01-3.29465440D-02 6.83022269D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001010383 0.001450407 -0.000492852 - 2 8 0.001412961 -0.004309463 0.008283134 - 3 6 -0.007551347 -0.003096214 0.002654963 - 4 6 0.001715939 0.001793856 -0.001286274 - 5 1 0.006031070 0.006121909 -0.011616873 - 6 1 -0.001028358 -0.000643231 0.002086387 - 7 1 0.001004414 0.000120988 -0.001797157 - 8 1 0.000521257 -0.000965068 0.000504984 - 9 1 0.000933820 0.000488339 -0.000524770 - 10 1 -0.001505278 -0.000470282 0.001776613 - 11 1 -0.000524096 -0.000491241 0.000411846 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.011616873 RMS 0.003490570 - Leave Link 716 at Thu May 23 11:31:00 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.016646542 RMS 0.002949939 - Search for a local minimum. - Step number 25 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .11784D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 16 19 22 23 24 - 25 - DE= -1.86D-04 DEPred=-1.30D-04 R= 1.44D+00 - TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 1.4142D-01 7.9666D-01 - Trust test= 1.44D+00 RLast= 2.66D-01 DXMaxT set to 1.41D-01 - ITU= 1 0 1 0 -1 -1 0 0 -1 -1 1 0 -1 -1 1 -1 0 -1 1 1 - ITU= 1 1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00144 0.00344 0.00550 0.02100 0.03635 - Eigenvalues --- 0.04487 0.05170 0.06032 0.09486 0.12298 - Eigenvalues --- 0.14515 0.15872 0.16283 0.18025 0.23290 - Eigenvalues --- 0.27901 0.31813 0.32236 0.33032 0.33524 - Eigenvalues --- 0.36069 0.41400 0.55715 0.602561000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-2.30272534D-04 EMin= 1.43732605D-03 - Quartic linear search produced a step of -0.03628. - Iteration 1 RMS(Cart)= 0.03728260 RMS(Int)= 0.00113370 - Iteration 2 RMS(Cart)= 0.00204107 RMS(Int)= 0.00001948 - Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00001936 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001936 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 7.87D-02 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62657 0.00096 0.00005 -0.00098 -0.00092 2.62564 - R2 1.82433 -0.00057 0.00004 0.00118 0.00122 1.82555 - R3 2.19858 -0.00085 0.00000 0.00000 0.00000 2.19858 - R4 2.83505 -0.00021 -0.00000 -0.00100 -0.00100 2.83405 - R5 2.58636 0.00340 -0.00000 0.00000 0.00000 2.58636 - R6 2.05632 -0.00239 0.00011 -0.00391 -0.00381 2.05252 - R7 2.05658 -0.00075 0.00003 -0.00104 -0.00101 2.05557 - R8 2.07051 -0.00077 0.00006 -0.00146 -0.00140 2.06911 - R9 2.05747 0.00088 -0.00001 0.00254 0.00254 2.06001 - R10 2.05103 0.00211 -0.00009 0.00653 0.00644 2.05747 - A1 1.79533 -0.00080 0.00002 -0.00004 -0.00003 1.79531 - A2 1.83679 -0.00412 0.00012 -0.00048 -0.00036 1.83643 - A3 1.84398 -0.00206 -0.00021 0.00009 -0.00018 1.84380 - A4 2.03239 -0.00038 0.00019 -0.00580 -0.00563 2.02676 - A5 2.01645 0.00213 -0.00020 0.01091 0.01067 2.02712 - A6 1.77066 0.00079 0.00032 -0.01139 -0.01111 1.75955 - A7 1.77111 0.00054 -0.00030 0.01091 0.01055 1.78166 - A8 1.98140 -0.00122 0.00016 -0.00491 -0.00471 1.97668 - A9 1.94058 -0.00103 0.00020 -0.00688 -0.00669 1.93389 - A10 1.93947 -0.00085 -0.00005 0.00048 0.00043 1.93990 - A11 1.93946 0.00099 -0.00010 0.00113 0.00101 1.94047 - A12 1.87195 0.00088 -0.00010 0.00415 0.00406 1.87601 - A13 1.88686 -0.00040 0.00014 -0.00442 -0.00430 1.88255 - A14 1.88281 0.00045 -0.00009 0.00587 0.00577 1.88858 - A15 2.57727 0.01665 0.00000 0.00000 0.00000 2.57727 - D1 -1.83825 0.00071 -0.00083 0.01909 0.01827 -1.81998 - D2 1.10668 -0.00037 0.00124 -0.13895 -0.13771 0.96897 - D3 3.06228 -0.00019 0.00018 -0.01473 -0.01457 3.04771 - D4 0.97849 -0.00006 0.00020 -0.01573 -0.01554 0.96295 - D5 -1.11827 -0.00072 0.00041 -0.02423 -0.02382 -1.14210 - D6 1.11284 0.00037 -0.00017 0.00205 0.00187 1.11471 - D7 -0.97095 0.00050 -0.00015 0.00105 0.00089 -0.97006 - D8 -3.06771 -0.00016 0.00007 -0.00745 -0.00739 -3.07510 - D9 -1.27878 0.00022 -0.00042 0.00384 0.00344 -1.27534 - D10 2.92062 0.00035 -0.00039 0.00284 0.00246 2.92308 - D11 0.82385 -0.00031 -0.00018 -0.00566 -0.00582 0.81803 - D12 -1.87668 0.00119 0.00522 0.07329 0.07851 -1.79818 - D13 0.25116 0.00028 0.00549 0.06164 0.06716 0.31832 - D14 2.29625 -0.00060 0.00566 0.05621 0.06184 2.35809 - Item Value Threshold Converged? - Maximum Force 0.004122 0.002500 NO - RMS Force 0.001178 0.001667 YES - Maximum Displacement 0.078731 0.010000 NO - RMS Displacement 0.036329 0.006667 NO - Predicted change in Energy=-1.249722D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:31:00 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.907838 0.965246 0.165829 - 2 8 0 1.897659 -0.395166 0.448127 - 3 6 0 -0.389106 -0.747511 -0.303012 - 4 6 0 -1.246633 0.347290 0.258418 - 5 1 0 0.777151 -0.706211 0.412055 - 6 1 0 -0.015611 -0.593116 -1.311166 - 7 1 0 -0.730874 -1.764312 -0.122638 - 8 1 0 -2.170714 0.452509 -0.319398 - 9 1 0 -0.729909 1.306652 0.227460 - 10 1 0 -1.520568 0.141620 1.291893 - 11 1 0 2.220866 0.992999 -0.747669 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.389430 0.000000 - 3 C 2.903326 2.432623 0.000000 - 4 C 3.215763 3.236326 1.499715 0.000000 - 5 H 2.032940 1.163438 1.368643 2.286738 0.000000 - 6 H 2.882648 2.606703 1.086145 2.205305 1.900198 - 7 H 3.807427 3.018198 1.087761 2.206825 1.918232 - 8 H 4.139195 4.226027 2.148125 1.094928 3.250779 - 9 H 2.660464 3.138310 2.148752 1.090109 2.521293 - 10 H 3.701398 3.561510 2.148134 1.088766 2.602392 - 11 H 0.966041 1.860482 3.168446 3.667793 2.513282 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.815462 0.000000 - 8 H 2.592567 2.650689 0.000000 - 9 H 2.546902 3.090856 1.761969 0.000000 - 10 H 3.095262 2.501418 1.765106 1.765066 0.000000 - 11 H 2.799128 4.087322 4.445394 3.123512 4.345456 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.28D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.496175 -0.695278 0.105970 - 2 8 0 1.307627 0.609834 -0.331807 - 3 6 0 -1.042347 0.701606 0.290169 - 4 6 0 -1.704806 -0.562097 -0.171727 - 5 1 0 0.153958 0.754652 -0.372572 - 6 1 0 -0.704305 0.714731 1.322287 - 7 1 0 -1.515182 1.631238 -0.018756 - 8 1 0 -2.633681 -0.738513 0.380484 - 9 1 0 -1.059332 -1.425809 -0.011411 - 10 1 0 -1.950392 -0.512926 -1.231293 - 11 1 0 1.761433 -0.576874 1.027303 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.2184276 3.7061804 3.1818286 - Leave Link 202 at Thu May 23 11:31:00 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 129.1837695192 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:31:00 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.03D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:31:01 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:31:01 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999993 -0.003490 -0.000422 0.001623 Ang= -0.44 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.613009765122 - Leave Link 401 at Thu May 23 11:31:01 2019, MaxMem= 671088640 cpu: 9.5 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.670625890955 - DIIS: error= 1.81D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.670625890955 IErMin= 1 ErrMin= 1.81D-03 - ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-03 BMatP= 5.27D-03 - IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.810 Goal= None Shift= 0.000 - Gap= 0.828 Goal= None Shift= 0.000 - GapD= 0.810 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.60D-04 MaxDP=2.90D-03 OVMax= 1.33D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.672492225607 Delta-E= -0.001866334652 Rises=F Damp=F - DIIS: error= 4.41D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.672492225607 IErMin= 2 ErrMin= 4.41D-04 - ErrMax= 4.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-04 BMatP= 5.27D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03 - Coeff-Com: -0.136D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.136D+00 0.114D+01 - Gap= 0.346 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=5.37D-05 MaxDP=1.12D-03 DE=-1.87D-03 OVMax= 5.61D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.672610792870 Delta-E= -0.000118567263 Rises=F Damp=F - DIIS: error= 2.95D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.672610792870 IErMin= 3 ErrMin= 2.95D-04 - ErrMax= 2.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 2.37D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 - Coeff-Com: -0.902D-01 0.564D+00 0.526D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.900D-01 0.562D+00 0.528D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=1.69D-05 MaxDP=5.49D-04 DE=-1.19D-04 OVMax= 1.82D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.672637539713 Delta-E= -0.000026746843 Rises=F Damp=F - DIIS: error= 1.39D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.672637539713 IErMin= 4 ErrMin= 1.39D-04 - ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 1.50D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 - Coeff-Com: 0.110D-01-0.167D+00 0.202D+00 0.954D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.110D-01-0.167D+00 0.202D+00 0.954D+00 - Gap= 0.346 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=1.14D-05 MaxDP=2.70D-04 DE=-2.67D-05 OVMax= 2.01D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.672644118012 Delta-E= -0.000006578299 Rises=F Damp=F - DIIS: error= 3.46D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.672644118012 IErMin= 5 ErrMin= 3.46D-05 - ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.80D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.857D-02-0.855D-01 0.309D-01 0.301D+00 0.745D+00 - Coeff: 0.857D-02-0.855D-01 0.309D-01 0.301D+00 0.745D+00 - Gap= 0.346 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=3.17D-06 MaxDP=9.67D-05 DE=-6.58D-06 OVMax= 6.37D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.672644840513 Delta-E= -0.000000722501 Rises=F Damp=F - DIIS: error= 1.94D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.672644840513 IErMin= 6 ErrMin= 1.94D-05 - ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 1.20D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.753D-03 0.218D-01-0.425D-01-0.168D+00 0.100D+00 0.109D+01 - Coeff: -0.753D-03 0.218D-01-0.425D-01-0.168D+00 0.100D+00 0.109D+01 - Gap= 0.346 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=2.96D-06 MaxDP=1.11D-04 DE=-7.23D-07 OVMax= 7.53D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.672645212337 Delta-E= -0.000000371824 Rises=F Damp=F - DIIS: error= 1.12D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.672645212337 IErMin= 7 ErrMin= 1.12D-05 - ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-08 BMatP= 2.60D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.200D-02 0.220D-01-0.121D-01-0.859D-01-0.159D+00 0.143D+00 - Coeff-Com: 0.109D+01 - Coeff: -0.200D-02 0.220D-01-0.121D-01-0.859D-01-0.159D+00 0.143D+00 - Coeff: 0.109D+01 - Gap= 0.346 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=1.85D-06 MaxDP=8.04D-05 DE=-3.72D-07 OVMax= 4.30D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.672645327590 Delta-E= -0.000000115253 Rises=F Damp=F - DIIS: error= 5.48D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.672645327590 IErMin= 8 ErrMin= 5.48D-06 - ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 6.31D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.287D-03-0.830D-04 0.729D-02 0.191D-01-0.576D-01-0.220D+00 - Coeff-Com: 0.279D+00 0.973D+00 - Coeff: -0.287D-03-0.830D-04 0.729D-02 0.191D-01-0.576D-01-0.220D+00 - Coeff: 0.279D+00 0.973D+00 - Gap= 0.346 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=9.15D-07 MaxDP=4.10D-05 DE=-1.15D-07 OVMax= 2.24D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.672645355511 Delta-E= -0.000000027922 Rises=F Damp=F - DIIS: error= 2.45D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.672645355511 IErMin= 9 ErrMin= 2.45D-06 - ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-09 BMatP= 2.00D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.551D-03-0.796D-02 0.845D-02 0.399D-01 0.269D-01-0.174D+00 - Coeff-Com: -0.245D+00 0.463D+00 0.888D+00 - Coeff: 0.551D-03-0.796D-02 0.845D-02 0.399D-01 0.269D-01-0.174D+00 - Coeff: -0.245D+00 0.463D+00 0.888D+00 - Gap= 0.346 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=5.89D-07 MaxDP=2.82D-05 DE=-2.79D-08 OVMax= 1.57D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.672645363393 Delta-E= -0.000000007882 Rises=F Damp=F - DIIS: error= 7.23D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.672645363393 IErMin=10 ErrMin= 7.23D-07 - ErrMax= 7.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-10 BMatP= 6.48D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.143D-04 0.690D-03-0.131D-02-0.728D-02 0.557D-02 0.454D-01 - Coeff-Com: -0.351D-02-0.209D+00-0.387D-01 0.121D+01 - Coeff: -0.143D-04 0.690D-03-0.131D-02-0.728D-02 0.557D-02 0.454D-01 - Coeff: -0.351D-02-0.209D+00-0.387D-01 0.121D+01 - Gap= 0.346 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=1.70D-07 MaxDP=7.67D-06 DE=-7.88D-09 OVMax= 4.48D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.672645364070 Delta-E= -0.000000000677 Rises=F Damp=F - DIIS: error= 1.68D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.672645364070 IErMin=11 ErrMin= 1.68D-07 - ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-11 BMatP= 5.32D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.673D-04 0.963D-03-0.871D-03-0.475D-02-0.324D-02 0.191D-01 - Coeff-Com: 0.367D-01-0.788D-01-0.803D-01 0.187D-01 0.109D+01 - Coeff: -0.673D-04 0.963D-03-0.871D-03-0.475D-02-0.324D-02 0.191D-01 - Coeff: 0.367D-01-0.788D-01-0.803D-01 0.187D-01 0.109D+01 - Gap= 0.346 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=5.09D-08 MaxDP=1.75D-06 DE=-6.77D-10 OVMax= 1.25D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.672645364139 Delta-E= -0.000000000069 Rises=F Damp=F - DIIS: error= 1.14D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.672645364139 IErMin=12 ErrMin= 1.14D-07 - ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 5.92D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.148D-05-0.592D-04 0.211D-03 0.890D-03-0.140D-02-0.699D-02 - Coeff-Com: 0.760D-02 0.190D-01 0.105D-01-0.193D+00 0.682D-01 0.109D+01 - Coeff: -0.148D-05-0.592D-04 0.211D-03 0.890D-03-0.140D-02-0.699D-02 - Coeff: 0.760D-02 0.190D-01 0.105D-01-0.193D+00 0.682D-01 0.109D+01 - Gap= 0.346 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=2.16D-08 MaxDP=5.59D-07 DE=-6.91D-11 OVMax= 4.19D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.672645364146 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 3.76D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.672645364146 IErMin=13 ErrMin= 3.76D-08 - ErrMax= 3.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-12 BMatP= 1.22D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.122D-04-0.196D-03 0.223D-03 0.108D-02 0.603D-04-0.527D-02 - Coeff-Com: -0.323D-02 0.166D-01 0.175D-01-0.476D-01-0.172D+00 0.237D+00 - Coeff-Com: 0.955D+00 - Coeff: 0.122D-04-0.196D-03 0.223D-03 0.108D-02 0.603D-04-0.527D-02 - Coeff: -0.323D-02 0.166D-01 0.175D-01-0.476D-01-0.172D+00 0.237D+00 - Coeff: 0.955D+00 - Gap= 0.346 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=7.50D-09 MaxDP=1.66D-07 DE=-6.25D-12 OVMax= 1.38D-06 - - SCF Done: E(UM062X) = -230.672645364 A.U. after 13 cycles - NFock= 13 Conv=0.75D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294559447724D+02 PE=-7.995861121131D+02 EE= 2.102737524573D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 11:31:17 2019, MaxMem= 671088640 cpu: 114.4 elap: 15.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:31:17 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:31:17 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:31:21 2019, MaxMem= 671088640 cpu: 72.9 elap: 3.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-5.70236219D-01-7.06215267D-03 6.94958432D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000480559 0.001429888 -0.001342016 - 2 8 0.001528019 -0.004734055 0.008363703 - 3 6 -0.006965811 -0.003352882 0.002600118 - 4 6 0.001104604 0.000855251 0.001114518 - 5 1 0.005845636 0.007090463 -0.010890040 - 6 1 -0.000469265 -0.000496271 0.000527734 - 7 1 0.000488337 0.000269943 -0.000872779 - 8 1 0.000029065 -0.000291502 0.000150985 - 9 1 0.000262739 -0.000656131 -0.000327825 - 10 1 -0.000665341 0.000221100 -0.000313688 - 11 1 -0.000677425 -0.000335804 0.000989291 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.010890040 RMS 0.003376416 - Leave Link 716 at Thu May 23 11:31:21 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.016969385 RMS 0.002889368 - Search for a local minimum. - Step number 26 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .78734D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 16 19 23 24 25 - 26 - DE= -1.91D-04 DEPred=-1.25D-04 R= 1.53D+00 - TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 2.3784D-01 5.6535D-01 - Trust test= 1.53D+00 RLast= 1.88D-01 DXMaxT set to 2.38D-01 - ITU= 1 1 0 1 0 -1 -1 0 0 -1 -1 1 0 -1 -1 1 -1 0 -1 1 - ITU= 1 1 1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00073 0.00248 0.00502 0.02045 0.03486 - Eigenvalues --- 0.04575 0.05207 0.06071 0.09810 0.12527 - Eigenvalues --- 0.13083 0.16038 0.16322 0.17704 0.21038 - Eigenvalues --- 0.24081 0.31192 0.32219 0.33093 0.33481 - Eigenvalues --- 0.35634 0.44966 0.55723 0.650151000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-2.22075815D-04 EMin= 7.27218656D-04 - Quartic linear search produced a step of 0.68167. - Iteration 1 RMS(Cart)= 0.10103228 RMS(Int)= 0.01272142 - Iteration 2 RMS(Cart)= 0.03156803 RMS(Int)= 0.00071930 - Iteration 3 RMS(Cart)= 0.00086566 RMS(Int)= 0.00008197 - Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00008197 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.40D-01 DCOld= 1.00D+10 DXMaxT= 2.38D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62564 0.00114 -0.00063 -0.00333 -0.00396 2.62168 - R2 1.82555 -0.00117 0.00083 -0.00616 -0.00533 1.82022 - R3 2.19858 -0.00037 -0.00000 0.00000 0.00000 2.19858 - R4 2.83405 -0.00010 -0.00068 0.00094 0.00026 2.83431 - R5 2.58636 0.00390 -0.00000 0.00000 0.00000 2.58636 - R6 2.05252 -0.00072 -0.00259 -0.00137 -0.00396 2.04855 - R7 2.05557 -0.00055 -0.00069 -0.00162 -0.00230 2.05327 - R8 2.06911 -0.00013 -0.00096 -0.00114 -0.00209 2.06702 - R9 2.06001 -0.00045 0.00173 -0.00299 -0.00127 2.05874 - R10 2.05747 -0.00017 0.00439 -0.00479 -0.00040 2.05707 - A1 1.79531 -0.00050 -0.00002 -0.00386 -0.00388 1.79142 - A2 1.83643 -0.00310 -0.00025 -0.01768 -0.01792 1.81851 - A3 1.84380 -0.00173 -0.00012 -0.02723 -0.02747 1.81633 - A4 2.02676 0.00006 -0.00384 -0.00316 -0.00717 2.01959 - A5 2.02712 0.00101 0.00728 0.00885 0.01625 2.04337 - A6 1.75955 0.00065 -0.00757 0.00474 -0.00315 1.75640 - A7 1.78166 0.00061 0.00719 0.02158 0.02884 1.81050 - A8 1.97668 -0.00073 -0.00321 -0.00443 -0.00761 1.96907 - A9 1.93389 -0.00027 -0.00456 -0.00133 -0.00592 1.92797 - A10 1.93990 -0.00094 0.00029 -0.01307 -0.01279 1.92711 - A11 1.94047 0.00095 0.00069 0.00959 0.01030 1.95077 - A12 1.87601 0.00048 0.00277 0.00413 0.00684 1.88284 - A13 1.88255 -0.00044 -0.00293 -0.00111 -0.00404 1.87852 - A14 1.88858 0.00022 0.00393 0.00201 0.00597 1.89455 - A15 2.57727 0.01697 0.00000 0.00000 0.00000 2.57727 - D1 -1.81998 0.00060 0.01245 0.02572 0.03817 -1.78181 - D2 0.96897 -0.00038 -0.09387 -0.16085 -0.25472 0.71425 - D3 3.04771 -0.00020 -0.00993 -0.06268 -0.07250 2.97521 - D4 0.96295 -0.00001 -0.01059 -0.05844 -0.06896 0.89398 - D5 -1.14210 -0.00031 -0.01624 -0.05862 -0.07476 -1.21685 - D6 1.11471 0.00006 0.00127 -0.04974 -0.04853 1.06617 - D7 -0.97006 0.00025 0.00061 -0.04549 -0.04499 -1.01505 - D8 -3.07510 -0.00004 -0.00504 -0.04567 -0.05079 -3.12589 - D9 -1.27534 -0.00006 0.00234 -0.04941 -0.04706 -1.32240 - D10 2.92308 0.00013 0.00168 -0.04517 -0.04352 2.87956 - D11 0.81803 -0.00017 -0.00397 -0.04535 -0.04931 0.76872 - D12 -1.79818 0.00047 0.05352 -0.04773 0.00563 -1.79255 - D13 0.31832 0.00015 0.04578 -0.05985 -0.01398 0.30434 - D14 2.35809 -0.00021 0.04216 -0.05604 -0.01382 2.34427 - Item Value Threshold Converged? - Maximum Force 0.003098 0.002500 NO - RMS Force 0.000787 0.001667 YES - Maximum Displacement 0.340467 0.010000 NO - RMS Displacement 0.124426 0.006667 NO - Predicted change in Energy=-2.066829D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:31:21 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.869506 0.965575 0.008107 - 2 8 0 1.870034 -0.304462 0.566405 - 3 6 0 -0.366322 -0.720069 -0.295938 - 4 6 0 -1.260042 0.332697 0.289297 - 5 1 0 0.766018 -0.658743 0.470369 - 6 1 0 0.042594 -0.498657 -1.275185 - 7 1 0 -0.688713 -1.753012 -0.197623 - 8 1 0 -2.133310 0.491549 -0.349929 - 9 1 0 -0.728411 1.280118 0.370786 - 10 1 0 -1.621184 0.052172 1.277136 - 11 1 0 2.249930 0.812832 -0.863525 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.387332 0.000000 - 3 C 2.816516 2.432623 0.000000 - 4 C 3.205256 3.206265 1.499850 0.000000 - 5 H 2.017369 1.163438 1.368643 2.262888 0.000000 - 6 H 2.669910 2.601673 1.084048 2.199003 1.896294 - 7 H 3.738652 3.037963 1.086542 2.216685 1.939041 - 8 H 4.046656 4.183308 2.143170 1.093819 3.225239 - 9 H 2.641902 3.049767 2.139247 1.089439 2.449983 - 10 H 3.824873 3.580632 2.155365 1.088552 2.618207 - 11 H 0.963221 1.854014 3.084917 3.725510 2.479274 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.808136 0.000000 - 8 H 2.563429 2.673596 0.000000 - 9 H 2.543169 3.086186 1.764939 0.000000 - 10 H 3.096113 2.510599 1.761439 1.768153 0.000000 - 11 H 2.600345 3.957600 4.424906 3.257667 4.488492 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.15D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.466012 -0.674886 0.171597 - 2 8 0 1.296864 0.563479 -0.430511 - 3 6 0 -1.001616 0.669903 0.358994 - 4 6 0 -1.712495 -0.521007 -0.211914 - 5 1 0 0.150339 0.753279 -0.375330 - 6 1 0 -0.594736 0.541646 1.355567 - 7 1 0 -1.469228 1.640255 0.216410 - 8 1 0 -2.572054 -0.787603 0.409799 - 9 1 0 -1.045092 -1.381384 -0.246571 - 10 1 0 -2.080572 -0.327510 -1.217908 - 11 1 0 1.792999 -0.440809 1.046859 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.3852964 3.7092617 3.2939754 - Leave Link 202 at Thu May 23 11:31:21 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 129.8591605892 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:31:21 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.70D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:31:22 2019, MaxMem= 671088640 cpu: 4.2 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:31:22 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999904 -0.011706 -0.005727 0.004653 Ang= -1.59 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.611815406291 - Leave Link 401 at Thu May 23 11:31:22 2019, MaxMem= 671088640 cpu: 8.8 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.650004227306 - DIIS: error= 6.29D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.650004227306 IErMin= 1 ErrMin= 6.29D-03 - ErrMax= 6.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-02 BMatP= 6.12D-02 - IDIUse=3 WtCom= 9.37D-01 WtEn= 6.29D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.813 Goal= None Shift= 0.000 - Gap= 0.834 Goal= None Shift= 0.000 - GapD= 0.813 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=5.47D-04 MaxDP=1.06D-02 OVMax= 4.08D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.671084419171 Delta-E= -0.021080191865 Rises=F Damp=F - DIIS: error= 1.36D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.671084419171 IErMin= 2 ErrMin= 1.36D-03 - ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-03 BMatP= 6.12D-02 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 - Coeff-Com: -0.130D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.128D+00 0.113D+01 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=1.75D-04 MaxDP=5.50D-03 DE=-2.11D-02 OVMax= 1.90D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.672248557419 Delta-E= -0.001164138248 Rises=F Damp=F - DIIS: error= 1.28D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.672248557419 IErMin= 3 ErrMin= 1.28D-03 - ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-03 BMatP= 2.77D-03 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 - Coeff-Com: -0.924D-01 0.591D+00 0.502D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.912D-01 0.583D+00 0.508D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=6.16D-05 MaxDP=2.21D-03 DE=-1.16D-03 OVMax= 6.19D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.672613764381 Delta-E= -0.000365206962 Rises=F Damp=F - DIIS: error= 3.62D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.672613764381 IErMin= 4 ErrMin= 3.62D-04 - ErrMax= 3.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 2.10D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.62D-03 - Coeff-Com: 0.100D-01-0.151D+00 0.165D+00 0.976D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.100D-01-0.150D+00 0.165D+00 0.976D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=3.56D-05 MaxDP=9.26D-04 DE=-3.65D-04 OVMax= 5.86D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.672677777317 Delta-E= -0.000064012936 Rises=F Damp=F - DIIS: error= 9.92D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.672677777317 IErMin= 5 ErrMin= 9.92D-05 - ErrMax= 9.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 1.78D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.910D-02-0.918D-01 0.283D-01 0.356D+00 0.698D+00 - Coeff: 0.910D-02-0.918D-01 0.283D-01 0.356D+00 0.698D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=9.96D-06 MaxDP=2.73D-04 DE=-6.40D-05 OVMax= 2.13D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.672684906573 Delta-E= -0.000007129256 Rises=F Damp=F - DIIS: error= 5.26D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.672684906573 IErMin= 6 ErrMin= 5.26D-05 - ErrMax= 5.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-06 BMatP= 1.49D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.118D-02 0.258D-01-0.397D-01-0.202D+00 0.797D-01 0.114D+01 - Coeff: -0.118D-02 0.258D-01-0.397D-01-0.202D+00 0.797D-01 0.114D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=1.00D-05 MaxDP=3.32D-04 DE=-7.13D-06 OVMax= 2.26D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.672688821598 Delta-E= -0.000003915025 Rises=F Damp=F - DIIS: error= 3.52D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.672688821598 IErMin= 7 ErrMin= 3.52D-05 - ErrMax= 3.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-07 BMatP= 2.91D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.196D-02 0.241D-01-0.152D-01-0.119D+00-0.131D+00 0.355D+00 - Coeff-Com: 0.888D+00 - Coeff: -0.196D-02 0.241D-01-0.152D-01-0.119D+00-0.131D+00 0.355D+00 - Coeff: 0.888D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=4.92D-06 MaxDP=1.74D-04 DE=-3.92D-06 OVMax= 1.23D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.672689865271 Delta-E= -0.000001043673 Rises=F Damp=F - DIIS: error= 1.85D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.672689865271 IErMin= 8 ErrMin= 1.85D-05 - ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 8.38D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.240D-03-0.771D-03 0.808D-02 0.281D-01-0.675D-01-0.246D+00 - Coeff-Com: 0.231D+00 0.105D+01 - Coeff: -0.240D-03-0.771D-03 0.808D-02 0.281D-01-0.675D-01-0.246D+00 - Coeff: 0.231D+00 0.105D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=3.59D-06 MaxDP=1.45D-04 DE=-1.04D-06 OVMax= 9.19D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.672690263253 Delta-E= -0.000000397982 Rises=F Damp=F - DIIS: error= 7.53D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.672690263253 IErMin= 9 ErrMin= 7.53D-06 - ErrMax= 7.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-08 BMatP= 2.32D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.456D-03-0.660D-02 0.622D-02 0.351D-01 0.198D-01-0.146D+00 - Coeff-Com: -0.227D+00 0.232D+00 0.109D+01 - Coeff: 0.456D-03-0.660D-02 0.622D-02 0.351D-01 0.198D-01-0.146D+00 - Coeff: -0.227D+00 0.232D+00 0.109D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=2.06D-06 MaxDP=8.40D-05 DE=-3.98D-07 OVMax= 4.99D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.672690348674 Delta-E= -0.000000085421 Rises=F Damp=F - DIIS: error= 1.99D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.672690348674 IErMin=10 ErrMin= 1.99D-06 - ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-09 BMatP= 5.13D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.372D-05 0.380D-03-0.104D-02-0.634D-02 0.103D-01 0.433D-01 - Coeff-Com: -0.389D-01-0.136D+00-0.111D-01 0.114D+01 - Coeff: 0.372D-05 0.380D-03-0.104D-02-0.634D-02 0.103D-01 0.433D-01 - Coeff: -0.389D-01-0.136D+00-0.111D-01 0.114D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=4.64D-07 MaxDP=1.92D-05 DE=-8.54D-08 OVMax= 1.23D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.672690353604 Delta-E= -0.000000004929 Rises=F Damp=F - DIIS: error= 6.01D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.672690353604 IErMin=11 ErrMin= 6.01D-07 - ErrMax= 6.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-10 BMatP= 3.95D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.531D-04 0.822D-03-0.733D-03-0.482D-02-0.148D-02 0.250D-01 - Coeff-Com: 0.133D-01-0.380D-01-0.127D+00 0.179D+00 0.954D+00 - Coeff: -0.531D-04 0.822D-03-0.733D-03-0.482D-02-0.148D-02 0.250D-01 - Coeff: 0.133D-01-0.380D-01-0.127D+00 0.179D+00 0.954D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=1.12D-07 MaxDP=3.69D-06 DE=-4.93D-09 OVMax= 2.59D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.672690353991 Delta-E= -0.000000000387 Rises=F Damp=F - DIIS: error= 2.64D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.672690353991 IErMin=12 ErrMin= 2.64D-07 - ErrMax= 2.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-11 BMatP= 5.01D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.375D-05 0.225D-05 0.137D-03 0.403D-03-0.185D-02-0.278D-02 - Coeff-Com: 0.348D-02 0.175D-01-0.123D-01-0.104D+00 0.131D-02 0.110D+01 - Coeff: -0.375D-05 0.225D-05 0.137D-03 0.403D-03-0.185D-02-0.278D-02 - Coeff: 0.348D-02 0.175D-01-0.123D-01-0.104D+00 0.131D-02 0.110D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=4.70D-08 MaxDP=1.17D-06 DE=-3.87D-10 OVMax= 9.66D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.672690354057 Delta-E= -0.000000000065 Rises=F Damp=F - DIIS: error= 1.09D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.672690354057 IErMin=13 ErrMin= 1.09D-07 - ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 7.97D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.876D-05-0.148D-03 0.176D-03 0.922D-03-0.300D-03-0.489D-02 - Coeff-Com: -0.104D-02 0.121D-01 0.139D-01-0.478D-01-0.181D+00 0.239D+00 - Coeff-Com: 0.970D+00 - Coeff: 0.876D-05-0.148D-03 0.176D-03 0.922D-03-0.300D-03-0.489D-02 - Coeff: -0.104D-02 0.121D-01 0.139D-01-0.478D-01-0.181D+00 0.239D+00 - Coeff: 0.970D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=2.20D-08 MaxDP=5.16D-07 DE=-6.55D-11 OVMax= 3.77D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.672690354077 Delta-E= -0.000000000020 Rises=F Damp=F - DIIS: error= 5.73D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.672690354077 IErMin=14 ErrMin= 5.73D-08 - ErrMax= 5.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-12 BMatP= 1.69D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.182D-05-0.196D-04-0.113D-06 0.374D-04 0.303D-03-0.568D-04 - Coeff-Com: -0.517D-03-0.157D-02 0.154D-02 0.207D-01-0.305D-01-0.215D+00 - Coeff-Com: 0.209D+00 0.102D+01 - Coeff: 0.182D-05-0.196D-04-0.113D-06 0.374D-04 0.303D-03-0.568D-04 - Coeff: -0.517D-03-0.157D-02 0.154D-02 0.207D-01-0.305D-01-0.215D+00 - Coeff: 0.209D+00 0.102D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=9.63D-09 MaxDP=2.38D-07 DE=-2.03D-11 OVMax= 1.44D-06 - - SCF Done: E(UM062X) = -230.672690354 A.U. after 14 cycles - NFock= 14 Conv=0.96D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294765231049D+02 PE=-8.009450945538D+02 EE= 2.109367205056D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:31:41 2019, MaxMem= 671088640 cpu: 131.2 elap: 18.7 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:31:41 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:31:41 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:31:44 2019, MaxMem= 671088640 cpu: 61.2 elap: 3.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-5.32340957D-01 8.39683408D-02 7.15785846D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000369363 0.003298274 0.000123431 - 2 8 -0.001388636 -0.005303441 0.009125904 - 3 6 -0.008158839 -0.004124688 0.003465008 - 4 6 0.000909114 -0.000916085 0.000542048 - 5 1 0.007846951 0.005505039 -0.010560621 - 6 1 0.000668240 -0.000033543 -0.000212640 - 7 1 -0.000224524 0.000143986 0.000281288 - 8 1 -0.000135132 0.000672505 -0.000086982 - 9 1 -0.000772267 0.000463116 -0.000613092 - 10 1 0.000125254 -0.000015443 -0.000389897 - 11 1 0.000760475 0.000310279 -0.001674447 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.010560621 RMS 0.003615094 - Leave Link 716 at Thu May 23 11:31:44 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.019139496 RMS 0.003280734 - Search for a local minimum. - Step number 27 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .92755D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 24 25 26 27 - DE= -4.50D-05 DEPred=-2.07D-04 R= 2.18D-01 - Trust test= 2.18D-01 RLast= 3.14D-01 DXMaxT set to 2.38D-01 - ITU= 0 1 1 0 1 0 -1 -1 0 0 -1 -1 1 0 -1 -1 1 -1 0 -1 - ITU= 1 1 1 1 1 1 0 - Eigenvalues --- 0.00089 0.00441 0.00590 0.01878 0.03376 - Eigenvalues --- 0.04582 0.05022 0.06172 0.09687 0.12076 - Eigenvalues --- 0.12989 0.15966 0.16536 0.17745 0.22096 - Eigenvalues --- 0.24072 0.31050 0.32196 0.33089 0.33477 - Eigenvalues --- 0.35506 0.43089 0.56379 0.693651000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 - RFO step: Lambda=-2.39680126D-04. - NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -4.50D-05 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.3615667484D-01 NUsed= 2 OKEnD=T EnDIS=F - InvSVX: RCond= 8.77D-02 Info= 0 Equed=N FErr= 2.27D-15 BErr= 3.12D-17 - DidBck=F Rises=F RFO-DIIS coefs: 0.87606 0.12394 - Iteration 1 RMS(Cart)= 0.05719263 RMS(Int)= 0.00154314 - Iteration 2 RMS(Cart)= 0.00220025 RMS(Int)= 0.00000721 - Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000703 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000703 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.59D-01 DCOld= 1.00D+10 DXMaxT= 2.38D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62168 0.00388 0.00049 0.00311 0.00360 2.62528 - R2 1.82022 0.00176 0.00066 0.00263 0.00330 1.82352 - R3 2.19858 -0.00015 -0.00000 0.00000 -0.00000 2.19858 - R4 2.83431 -0.00007 -0.00003 -0.00112 -0.00115 2.83315 - R5 2.58636 0.00474 -0.00000 0.00000 0.00000 2.58636 - R6 2.04855 0.00047 0.00049 -0.00001 0.00048 2.04904 - R7 2.05327 -0.00007 0.00029 0.00010 0.00039 2.05366 - R8 2.06702 0.00022 0.00026 0.00017 0.00043 2.06745 - R9 2.05874 -0.00000 0.00016 -0.00064 -0.00048 2.05826 - R10 2.05707 -0.00035 0.00005 0.00109 0.00114 2.05820 - A1 1.79142 0.00108 0.00048 0.00102 0.00150 1.79292 - A2 1.81851 0.00282 0.00222 0.01434 0.01657 1.83507 - A3 1.81633 0.00007 0.00340 0.00810 0.01152 1.82784 - A4 2.01959 0.00010 0.00089 0.00102 0.00192 2.02151 - A5 2.04337 -0.00014 -0.00201 -0.00069 -0.00271 2.04066 - A6 1.75640 -0.00029 0.00039 -0.00442 -0.00402 1.75238 - A7 1.81050 0.00012 -0.00357 -0.00427 -0.00785 1.80265 - A8 1.96907 0.00012 0.00094 -0.00016 0.00077 1.96984 - A9 1.92797 0.00062 0.00073 0.00084 0.00158 1.92955 - A10 1.92711 0.00074 0.00159 0.00480 0.00639 1.93350 - A11 1.95077 -0.00037 -0.00128 -0.00161 -0.00289 1.94788 - A12 1.88284 -0.00096 -0.00085 -0.00520 -0.00604 1.87680 - A13 1.87852 -0.00009 0.00050 -0.00137 -0.00087 1.87764 - A14 1.89455 0.00000 -0.00074 0.00226 0.00151 1.89606 - A15 2.57727 0.01914 0.00000 0.00000 0.00000 2.57727 - D1 -1.78181 -0.00023 -0.00473 0.01209 0.00736 -1.77446 - D2 0.71425 0.00051 0.03157 -0.05557 -0.02400 0.69025 - D3 2.97521 -0.00019 0.00899 0.00932 0.01830 2.99350 - D4 0.89398 0.00013 0.00855 0.01218 0.02072 0.91471 - D5 -1.21685 -0.00013 0.00927 0.00709 0.01635 -1.20050 - D6 1.06617 0.00007 0.00601 0.00929 0.01530 1.08148 - D7 -1.01505 0.00039 0.00558 0.01215 0.01773 -0.99732 - D8 -3.12589 0.00013 0.00629 0.00706 0.01336 -3.11253 - D9 -1.32240 -0.00008 0.00583 0.00914 0.01497 -1.30743 - D10 2.87956 0.00025 0.00539 0.01201 0.01740 2.89696 - D11 0.76872 -0.00002 0.00611 0.00692 0.01303 0.78175 - D12 -1.79255 0.00040 -0.00070 0.12246 0.12177 -1.67078 - D13 0.30434 0.00042 0.00173 0.12474 0.12645 0.43079 - D14 2.34427 0.00048 0.00171 0.12151 0.12324 2.46751 - Item Value Threshold Converged? - Maximum Force 0.003880 0.002500 NO - RMS Force 0.000928 0.001667 YES - Maximum Displacement 0.158586 0.010000 NO - RMS Displacement 0.057465 0.006667 NO - Predicted change in Energy=-1.255863D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:31:44 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.839264 0.982529 0.069415 - 2 8 0 1.869314 -0.324171 0.540168 - 3 6 0 -0.374605 -0.743592 -0.300409 - 4 6 0 -1.233330 0.341127 0.277253 - 5 1 0 0.775685 -0.708368 0.440385 - 6 1 0 0.024261 -0.553356 -1.290576 - 7 1 0 -0.721701 -1.765658 -0.174206 - 8 1 0 -2.121622 0.498461 -0.341716 - 9 1 0 -0.689920 1.284230 0.317088 - 10 1 0 -1.572308 0.092048 1.281897 - 11 1 0 2.205062 0.896752 -0.819400 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.389236 0.000000 - 3 C 2.831515 2.432623 0.000000 - 4 C 3.145700 3.184045 1.499239 0.000000 - 5 H 2.031736 1.163438 1.368643 2.272486 0.000000 - 6 H 2.739116 2.609285 1.084303 2.199937 1.893381 - 7 H 3.764362 3.049848 1.086748 2.214526 1.933326 - 8 H 4.011479 4.169174 2.143938 1.094047 3.234579 - 9 H 2.559129 3.030908 2.143080 1.089185 2.476621 - 10 H 3.728524 3.545160 2.153249 1.089154 2.619519 - 11 H 0.964965 1.857903 3.100767 3.651562 2.491302 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.808982 0.000000 - 8 H 2.571277 2.667222 0.000000 - 9 H 2.543887 3.089369 1.761030 0.000000 - 10 H 3.095674 2.508952 1.761545 1.769396 0.000000 - 11 H 2.660961 4.008820 4.371156 3.134113 4.396762 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.81D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.448062 -0.684044 0.155944 - 2 8 0 1.297046 0.580420 -0.399304 - 3 6 0 -1.020235 0.692131 0.332396 - 4 6 0 -1.674236 -0.546761 -0.201595 - 5 1 0 0.153829 0.793428 -0.363662 - 6 1 0 -0.641712 0.626854 1.346385 - 7 1 0 -1.515012 1.637539 0.126435 - 8 1 0 -2.554491 -0.804068 0.394965 - 9 1 0 -0.990433 -1.393503 -0.159575 - 10 1 0 -2.002090 -0.414947 -1.231835 - 11 1 0 1.755870 -0.488533 1.049358 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.1448681 3.7990088 3.3129033 - Leave Link 202 at Thu May 23 11:31:44 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.0201096562 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:31:44 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.82D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:31:45 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:31:45 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999964 0.006587 0.004092 -0.003403 Ang= 0.97 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.612347371025 - Leave Link 401 at Thu May 23 11:31:45 2019, MaxMem= 671088640 cpu: 8.8 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.669727309609 - DIIS: error= 2.70D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.669727309609 IErMin= 1 ErrMin= 2.70D-03 - ErrMax= 2.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-03 BMatP= 8.54D-03 - IDIUse=3 WtCom= 9.73D-01 WtEn= 2.70D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.815 Goal= None Shift= 0.000 - Gap= 0.835 Goal= None Shift= 0.000 - GapD= 0.815 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.05D-04 MaxDP=3.73D-03 OVMax= 1.49D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.672640836727 Delta-E= -0.002913527118 Rises=F Damp=F - DIIS: error= 4.50D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.672640836727 IErMin= 2 ErrMin= 4.50D-04 - ErrMax= 4.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-04 BMatP= 8.54D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.50D-03 - Coeff-Com: -0.138D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.138D+00 0.114D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=5.92D-05 MaxDP=1.38D-03 DE=-2.91D-03 OVMax= 6.14D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.672799305287 Delta-E= -0.000158468560 Rises=F Damp=F - DIIS: error= 3.83D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.672799305287 IErMin= 3 ErrMin= 3.83D-04 - ErrMax= 3.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 3.25D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.83D-03 - Coeff-Com: -0.819D-01 0.535D+00 0.547D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.815D-01 0.533D+00 0.549D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=1.83D-05 MaxDP=6.50D-04 DE=-1.58D-04 OVMax= 1.85D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.672826261477 Delta-E= -0.000026956190 Rises=F Damp=F - DIIS: error= 1.32D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.672826261477 IErMin= 4 ErrMin= 1.32D-04 - ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-05 BMatP= 1.63D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 - Coeff-Com: 0.895D-02-0.142D+00 0.247D+00 0.886D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.894D-02-0.142D+00 0.246D+00 0.886D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=1.09D-05 MaxDP=3.54D-04 DE=-2.70D-05 OVMax= 1.25D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.672832767962 Delta-E= -0.000006506485 Rises=F Damp=F - DIIS: error= 3.20D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.672832767962 IErMin= 5 ErrMin= 3.20D-05 - ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 2.50D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.731D-02-0.774D-01 0.605D-01 0.309D+00 0.701D+00 - Coeff: 0.731D-02-0.774D-01 0.605D-01 0.309D+00 0.701D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=2.48D-06 MaxDP=9.21D-05 DE=-6.51D-06 OVMax= 4.17D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.672833144563 Delta-E= -0.000000376601 Rises=F Damp=F - DIIS: error= 1.22D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.672833144563 IErMin= 6 ErrMin= 1.22D-05 - ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-07 BMatP= 1.19D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.174D-02-0.855D-02-0.188D-01-0.313D-01 0.241D+00 0.816D+00 - Coeff: 0.174D-02-0.855D-02-0.188D-01-0.313D-01 0.241D+00 0.816D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=1.49D-06 MaxDP=4.59D-05 DE=-3.77D-07 OVMax= 3.00D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.672833262840 Delta-E= -0.000000118277 Rises=F Damp=F - DIIS: error= 5.72D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.672833262840 IErMin= 7 ErrMin= 5.72D-06 - ErrMax= 5.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-08 BMatP= 2.35D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.106D-02 0.142D-01-0.167D-01-0.684D-01-0.115D+00 0.233D+00 - Coeff-Com: 0.954D+00 - Coeff: -0.106D-02 0.142D-01-0.167D-01-0.684D-01-0.115D+00 0.233D+00 - Coeff: 0.954D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=9.66D-07 MaxDP=3.33D-05 DE=-1.18D-07 OVMax= 2.08D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.672833300389 Delta-E= -0.000000037549 Rises=F Damp=F - DIIS: error= 3.04D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.672833300389 IErMin= 8 ErrMin= 3.04D-06 - ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-09 BMatP= 4.41D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.145D-03 0.619D-03 0.198D-02 0.566D-02-0.321D-01-0.927D-01 - Coeff-Com: 0.312D-01 0.109D+01 - Coeff: -0.145D-03 0.619D-03 0.198D-02 0.566D-02-0.321D-01-0.927D-01 - Coeff: 0.312D-01 0.109D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=4.70D-07 MaxDP=1.76D-05 DE=-3.75D-08 OVMax= 1.08D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.672833309933 Delta-E= -0.000000009544 Rises=F Damp=F - DIIS: error= 1.66D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.672833309933 IErMin= 9 ErrMin= 1.66D-06 - ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 6.17D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.279D-03-0.414D-02 0.575D-02 0.219D-01 0.260D-01-0.105D+00 - Coeff-Com: -0.279D+00 0.282D+00 0.105D+01 - Coeff: 0.279D-03-0.414D-02 0.575D-02 0.219D-01 0.260D-01-0.105D+00 - Coeff: -0.279D+00 0.282D+00 0.105D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=3.55D-07 MaxDP=1.44D-05 DE=-9.54D-09 OVMax= 8.69D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.672833313817 Delta-E= -0.000000003884 Rises=F Damp=F - DIIS: error= 7.85D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.672833313817 IErMin=10 ErrMin= 7.85D-07 - ErrMax= 7.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-10 BMatP= 2.19D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.444D-04-0.283D-03-0.182D-03-0.144D-02 0.121D-01 0.163D-01 - Coeff-Com: -0.151D-01-0.285D+00 0.507D-01 0.122D+01 - Coeff: 0.444D-04-0.283D-03-0.182D-03-0.144D-02 0.121D-01 0.163D-01 - Coeff: -0.151D-01-0.285D+00 0.507D-01 0.122D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=1.95D-07 MaxDP=8.23D-06 DE=-3.88D-09 OVMax= 4.86D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.672833314647 Delta-E= -0.000000000830 Rises=F Damp=F - DIIS: error= 2.38D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.672833314647 IErMin=11 ErrMin= 2.38D-07 - ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-11 BMatP= 4.31D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.448D-04 0.748D-03-0.117D-02-0.450D-02-0.125D-02 0.225D-01 - Coeff-Com: 0.515D-01-0.120D+00-0.186D+00 0.272D+00 0.967D+00 - Coeff: -0.448D-04 0.748D-03-0.117D-02-0.450D-02-0.125D-02 0.225D-01 - Coeff: 0.515D-01-0.120D+00-0.186D+00 0.272D+00 0.967D+00 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=5.77D-08 MaxDP=2.46D-06 DE=-8.30D-10 OVMax= 1.49D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.672833314719 Delta-E= -0.000000000072 Rises=F Damp=F - DIIS: error= 4.03D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.672833314719 IErMin=12 ErrMin= 4.03D-08 - ErrMax= 4.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-12 BMatP= 5.37D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.264D-05 0.831D-05 0.300D-04 0.169D-03-0.541D-03-0.279D-02 - Coeff-Com: 0.528D-03 0.221D-01 0.806D-02-0.978D-01-0.560D-01 0.113D+01 - Coeff: -0.264D-05 0.831D-05 0.300D-04 0.169D-03-0.541D-03-0.279D-02 - Coeff: 0.528D-03 0.221D-01 0.806D-02-0.978D-01-0.560D-01 0.113D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=1.02D-08 MaxDP=3.95D-07 DE=-7.20D-11 OVMax= 2.67D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.672833314720 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 2.41D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.672833314720 IErMin=13 ErrMin= 2.41D-08 - ErrMax= 2.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-13 BMatP= 2.76D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.451D-05-0.721D-04 0.118D-03 0.392D-03 0.225D-03-0.225D-02 - Coeff-Com: -0.380D-02 0.792D-02 0.172D-01-0.151D-01-0.903D-01-0.917D-01 - Coeff-Com: 0.118D+01 - Coeff: 0.451D-05-0.721D-04 0.118D-03 0.392D-03 0.225D-03-0.225D-02 - Coeff: -0.380D-02 0.792D-02 0.172D-01-0.151D-01-0.903D-01-0.917D-01 - Coeff: 0.118D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=3.95D-09 MaxDP=9.53D-08 DE=-9.66D-13 OVMax= 7.81D-07 - - SCF Done: E(UM062X) = -230.672833315 A.U. after 13 cycles - NFock= 13 Conv=0.40D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294673126967D+02 PE=-8.012656931490D+02 EE= 2.111054374814D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:32:02 2019, MaxMem= 671088640 cpu: 117.0 elap: 17.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:32:02 2019, MaxMem= 671088640 cpu: 4.0 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:32:02 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:32:06 2019, MaxMem= 671088640 cpu: 60.0 elap: 3.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-5.36891479D-01 5.96541943D-02 7.15400123D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000070904 0.000759010 -0.000705352 - 2 8 0.001071506 -0.004832743 0.008536793 - 3 6 -0.007414980 -0.004190805 0.002846072 - 4 6 0.000003660 -0.000725788 0.000926064 - 5 1 0.006206626 0.008154997 -0.010205691 - 6 1 0.000477122 -0.000002108 -0.000402489 - 7 1 -0.000119671 0.000030604 0.000150741 - 8 1 -0.000162570 0.000195270 -0.000201015 - 9 1 -0.000057427 0.000101368 -0.000210274 - 10 1 0.000158737 0.000179162 -0.000593445 - 11 1 -0.000092098 0.000331032 -0.000141403 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.010205691 RMS 0.003441320 - Leave Link 716 at Thu May 23 11:32:06 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.018384278 RMS 0.003054728 - Search for a local minimum. - Step number 28 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .31789D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 24 25 26 27 28 - DE= -1.43D-04 DEPred=-1.26D-04 R= 1.14D+00 - TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 4.0000D-01 6.6886D-01 - Trust test= 1.14D+00 RLast= 2.23D-01 DXMaxT set to 4.00D-01 - ITU= 1 0 1 1 0 1 0 -1 -1 0 0 -1 -1 1 0 -1 -1 1 -1 0 - ITU= -1 1 1 1 1 1 1 0 - Eigenvalues --- 0.00040 0.00451 0.00787 0.01941 0.03374 - Eigenvalues --- 0.04547 0.05218 0.06079 0.09837 0.12749 - Eigenvalues --- 0.13062 0.16005 0.16588 0.17766 0.22718 - Eigenvalues --- 0.24184 0.31220 0.32366 0.33107 0.33468 - Eigenvalues --- 0.35834 0.46247 0.56549 0.657041000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 - RFO step: Lambda=-1.27878102D-04. - NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -1.43D-04 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.7268219051D-01 NUsed= 3 OKEnD=T EnDIS=F - InvSVX: RCond= 5.60D-03 Info= 0 Equed=N FErr= 1.93D-14 BErr= 4.77D-17 - DidBck=F Rises=F RFO-DIIS coefs: 2.82966 -0.15020 -1.67946 - Iteration 1 RMS(Cart)= 0.06051168 RMS(Int)= 0.05370043 - Iteration 2 RMS(Cart)= 0.08679988 RMS(Int)= 0.02346418 - Iteration 3 RMS(Cart)= 0.06879799 RMS(Int)= 0.00345744 - Iteration 4 RMS(Cart)= 0.00378184 RMS(Int)= 0.00011282 - Iteration 5 RMS(Cart)= 0.00001364 RMS(Int)= 0.00011270 - Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011270 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.96D-01 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62528 0.00124 -0.00008 -0.00132 -0.00140 2.62387 - R2 1.82352 0.00006 -0.00292 0.00241 -0.00051 1.82301 - R3 2.19858 0.00026 0.00000 0.00000 0.00000 2.19858 - R4 2.83315 -0.00010 -0.00168 -0.00066 -0.00235 2.83080 - R5 2.58636 0.00472 0.00000 0.00000 0.00000 2.58636 - R6 2.04904 0.00057 -0.00577 0.00437 -0.00140 2.04763 - R7 2.05366 0.00001 -0.00316 0.00241 -0.00074 2.05291 - R8 2.06745 0.00024 -0.00273 0.00160 -0.00113 2.06632 - R9 2.05826 0.00007 -0.00300 0.00331 0.00031 2.05857 - R10 2.05820 -0.00061 0.00140 -0.00145 -0.00005 2.05816 - A1 1.79292 0.00062 -0.00377 0.00467 0.00090 1.79382 - A2 1.83507 -0.00063 0.00021 0.01574 0.01594 1.85102 - A3 1.82784 -0.00022 -0.02507 0.02021 -0.00509 1.82275 - A4 2.02151 0.00024 -0.00852 0.00521 -0.00361 2.01790 - A5 2.04066 -0.00018 0.02233 -0.01457 0.00778 2.04845 - A6 1.75238 -0.00012 -0.01265 -0.01229 -0.02526 1.72712 - A7 1.80265 0.00024 0.03407 -0.00923 0.02485 1.82750 - A8 1.96984 0.00003 -0.01138 0.01014 -0.00107 1.96877 - A9 1.92955 0.00020 -0.00705 0.00573 -0.00134 1.92821 - A10 1.93350 -0.00005 -0.00980 0.00665 -0.00318 1.93032 - A11 1.94788 0.00002 0.01201 -0.00792 0.00410 1.95198 - A12 1.87680 -0.00017 0.00044 -0.00555 -0.00519 1.87162 - A13 1.87764 -0.00004 -0.00838 0.00563 -0.00273 1.87491 - A14 1.89606 0.00003 0.01279 -0.00466 0.00812 1.90419 - A15 2.57727 0.01838 0.00000 0.00000 0.00000 2.57727 - D1 -1.77446 0.00013 0.07756 -0.01478 0.06278 -1.71167 - D2 0.69025 -0.00036 -0.47171 -0.06065 -0.53236 0.15789 - D3 2.99350 -0.00016 -0.08829 0.02094 -0.06726 2.92625 - D4 0.91471 -0.00004 -0.07790 0.01991 -0.05793 0.85677 - D5 -1.20050 -0.00006 -0.09564 0.02666 -0.06890 -1.26941 - D6 1.08148 0.00002 -0.05351 0.02105 -0.03252 1.04895 - D7 -0.99732 0.00014 -0.04312 0.02003 -0.02320 -1.02052 - D8 -3.11253 0.00012 -0.06085 0.02678 -0.03417 3.13648 - D9 -1.30743 -0.00010 -0.05164 0.01568 -0.03591 -1.34334 - D10 2.89696 0.00002 -0.04125 0.01466 -0.02659 2.87037 - D11 0.78175 -0.00000 -0.05898 0.02141 -0.03756 0.74419 - D12 -1.67078 -0.00011 0.23225 -0.01850 0.21355 -1.45723 - D13 0.43079 0.00002 0.20788 -0.01043 0.19778 0.62857 - D14 2.46751 0.00009 0.20227 -0.00688 0.19527 2.66278 - Item Value Threshold Converged? - Maximum Force 0.001244 0.002500 YES - RMS Force 0.000318 0.001667 YES - Maximum Displacement 0.395728 0.010000 NO - RMS Displacement 0.141158 0.006667 NO - Predicted change in Energy=-1.807611D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:32:06 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.829929 0.974974 -0.128781 - 2 8 0 1.800456 -0.164423 0.664203 - 3 6 0 -0.364848 -0.713863 -0.298724 - 4 6 0 -1.258977 0.318237 0.317148 - 5 1 0 0.774772 -0.673433 0.458121 - 6 1 0 0.061407 -0.451146 -1.259655 - 7 1 0 -0.690701 -1.749122 -0.251554 - 8 1 0 -2.110589 0.525777 -0.336547 - 9 1 0 -0.722666 1.256175 0.456163 - 10 1 0 -1.656601 -0.010517 1.276325 - 11 1 0 2.337918 0.687342 -0.896798 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.388495 0.000000 - 3 C 2.774545 2.432623 0.000000 - 4 C 3.189278 3.116654 1.497997 0.000000 - 5 H 2.043296 1.163438 1.368643 2.267029 0.000000 - 6 H 2.537787 2.609163 1.083561 2.195831 1.873247 - 7 H 3.713401 3.091237 1.086355 2.218183 1.951501 - 8 H 3.971477 4.095625 2.141436 1.093450 3.224114 - 9 H 2.633813 2.903019 2.139845 1.089350 2.442481 - 10 H 3.886053 3.514203 2.155017 1.089130 2.649621 - 11 H 0.964695 1.857712 3.102582 3.814127 2.476073 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.807395 0.000000 - 8 H 2.554226 2.682997 0.000000 - 9 H 2.544356 3.087669 1.757328 0.000000 - 10 H 3.094656 2.508012 1.759282 1.774658 0.000000 - 11 H 2.571055 3.940207 4.486558 3.394297 4.600615 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.11D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.464993 -0.623423 0.249539 - 2 8 0 1.244622 0.499249 -0.537202 - 3 6 0 -0.993789 0.652903 0.402777 - 4 6 0 -1.686217 -0.515223 -0.229692 - 5 1 0 0.143365 0.818853 -0.340542 - 6 1 0 -0.538470 0.461587 1.367239 - 7 1 0 -1.495719 1.615293 0.357629 - 8 1 0 -2.495220 -0.873975 0.412527 - 9 1 0 -0.992169 -1.343447 -0.367625 - 10 1 0 -2.124958 -0.253888 -1.191677 - 11 1 0 1.906287 -0.257107 1.025238 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.3775369 3.7259642 3.4253895 - Leave Link 202 at Thu May 23 11:32:06 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.3719207510 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:32:06 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.35D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:32:06 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:32:06 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999948 0.001646 -0.009890 -0.001757 Ang= 1.17 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.611175051738 - Leave Link 401 at Thu May 23 11:32:07 2019, MaxMem= 671088640 cpu: 11.4 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.635786393402 - DIIS: error= 8.30D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.635786393402 IErMin= 1 ErrMin= 8.30D-03 - ErrMax= 8.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-02 BMatP= 9.91D-02 - IDIUse=3 WtCom= 9.17D-01 WtEn= 8.30D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.825 Goal= None Shift= 0.000 - Gap= 0.854 Goal= None Shift= 0.000 - GapD= 0.825 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=7.20D-04 MaxDP=1.42D-02 OVMax= 5.30D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.669867844193 Delta-E= -0.034081450791 Rises=F Damp=F - DIIS: error= 1.77D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.669867844193 IErMin= 2 ErrMin= 1.77D-03 - ErrMax= 1.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-03 BMatP= 9.91D-02 - IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02 - Coeff-Com: -0.117D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.115D+00 0.112D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=2.35D-04 MaxDP=8.67D-03 DE=-3.41D-02 OVMax= 2.90D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.671660641093 Delta-E= -0.001792796900 Rises=F Damp=F - DIIS: error= 1.94D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.671660641093 IErMin= 2 ErrMin= 1.77D-03 - ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-03 BMatP= 5.19D-03 - IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02 - Coeff-Com: -0.962D-01 0.599D+00 0.498D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.944D-01 0.587D+00 0.507D+00 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=9.04D-05 MaxDP=3.72D-03 DE=-1.79D-03 OVMax= 1.05D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -230.672484250525 Delta-E= -0.000823609432 Rises=F Damp=F - DIIS: error= 4.08D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.672484250525 IErMin= 4 ErrMin= 4.08D-04 - ErrMax= 4.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-04 BMatP= 4.64D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 - Coeff-Com: 0.118D-02-0.879D-01 0.151D+00 0.936D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.118D-02-0.875D-01 0.150D+00 0.936D+00 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=4.78D-05 MaxDP=1.36D-03 DE=-8.24D-04 OVMax= 7.74D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.672601182525 Delta-E= -0.000116932000 Rises=F Damp=F - DIIS: error= 2.05D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.672601182525 IErMin= 5 ErrMin= 2.05D-04 - ErrMax= 2.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-05 BMatP= 3.14D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 - Coeff-Com: 0.113D-01-0.113D+00 0.132D-01 0.454D+00 0.634D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.113D-01-0.112D+00 0.132D-01 0.453D+00 0.634D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=1.84D-05 MaxDP=5.72D-04 DE=-1.17D-04 OVMax= 3.66D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.672626992219 Delta-E= -0.000025809694 Rises=F Damp=F - DIIS: error= 1.02D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.672626992219 IErMin= 6 ErrMin= 1.02D-04 - ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-06 BMatP= 6.76D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 - Coeff-Com: -0.386D-03 0.189D-01-0.341D-01-0.194D+00-0.763D-02 0.122D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.385D-03 0.189D-01-0.340D-01-0.194D+00-0.762D-02 0.122D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=1.78D-05 MaxDP=6.24D-04 DE=-2.58D-05 OVMax= 4.57D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.672639229349 Delta-E= -0.000012237130 Rises=F Damp=F - DIIS: error= 6.07D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.672639229349 IErMin= 7 ErrMin= 6.07D-05 - ErrMax= 6.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-06 BMatP= 7.75D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.305D-02 0.369D-01-0.151D-01-0.192D+00-0.185D+00 0.498D+00 - Coeff-Com: 0.860D+00 - Coeff: -0.305D-02 0.369D-01-0.151D-01-0.192D+00-0.185D+00 0.498D+00 - Coeff: 0.860D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=9.78D-06 MaxDP=3.60D-04 DE=-1.22D-05 OVMax= 2.33D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.672642946205 Delta-E= -0.000003716856 Rises=F Damp=F - DIIS: error= 2.86D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.672642946205 IErMin= 8 ErrMin= 2.86D-05 - ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-07 BMatP= 2.93D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.325D-03-0.893D-03 0.975D-02 0.381D-01-0.283D-01-0.300D+00 - Coeff-Com: 0.889D-01 0.119D+01 - Coeff: -0.325D-03-0.893D-03 0.975D-02 0.381D-01-0.283D-01-0.300D+00 - Coeff: 0.889D-01 0.119D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=6.46D-06 MaxDP=2.19D-04 DE=-3.72D-06 OVMax= 1.68D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.672644028201 Delta-E= -0.000001081996 Rises=F Damp=F - DIIS: error= 9.42D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.672644028201 IErMin= 9 ErrMin= 9.42D-06 - ErrMax= 9.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-08 BMatP= 5.36D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.450D-03-0.632D-02 0.355D-02 0.336D-01 0.294D-01-0.117D+00 - Coeff-Com: -0.157D+00 0.966D-01 0.112D+01 - Coeff: 0.450D-03-0.632D-02 0.355D-02 0.336D-01 0.294D-01-0.117D+00 - Coeff: -0.157D+00 0.966D-01 0.112D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=2.65D-06 MaxDP=9.23D-05 DE=-1.08D-06 OVMax= 6.64D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.672644162241 Delta-E= -0.000000134040 Rises=F Damp=F - DIIS: error= 2.24D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.672644162241 IErMin=10 ErrMin= 2.24D-06 - ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-09 BMatP= 7.13D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.278D-04 0.696D-04-0.944D-03-0.488D-02 0.495D-02 0.358D-01 - Coeff-Com: -0.165D-01-0.140D+00 0.626D-01 0.106D+01 - Coeff: 0.278D-04 0.696D-04-0.944D-03-0.488D-02 0.495D-02 0.358D-01 - Coeff: -0.165D-01-0.140D+00 0.626D-01 0.106D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=4.70D-07 MaxDP=1.41D-05 DE=-1.34D-07 OVMax= 1.11D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.672644167679 Delta-E= -0.000000005438 Rises=F Damp=F - DIIS: error= 6.25D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.672644167679 IErMin=11 ErrMin= 6.25D-07 - ErrMax= 6.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-10 BMatP= 5.95D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.398D-04 0.644D-03-0.432D-03-0.415D-02-0.222D-02 0.195D-01 - Coeff-Com: 0.905D-02-0.378D-01-0.848D-01 0.202D+00 0.898D+00 - Coeff: -0.398D-04 0.644D-03-0.432D-03-0.415D-02-0.222D-02 0.195D-01 - Coeff: 0.905D-02-0.378D-01-0.848D-01 0.202D+00 0.898D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=9.75D-08 MaxDP=2.47D-06 DE=-5.44D-09 OVMax= 1.90D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.672644168002 Delta-E= -0.000000000324 Rises=F Damp=F - DIIS: error= 3.62D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.672644168002 IErMin=12 ErrMin= 3.62D-07 - ErrMax= 3.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-11 BMatP= 5.73D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.137D-04 0.170D-03 0.214D-05-0.736D-03-0.123D-02 0.247D-02 - Coeff-Com: 0.295D-02 0.244D-02-0.266D-01-0.326D-01 0.206D+00 0.848D+00 - Coeff: -0.137D-04 0.170D-03 0.214D-05-0.736D-03-0.123D-02 0.247D-02 - Coeff: 0.295D-02 0.244D-02-0.266D-01-0.326D-01 0.206D+00 0.848D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=3.04D-08 MaxDP=7.32D-07 DE=-3.24D-10 OVMax= 5.59D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.672644168041 Delta-E= -0.000000000038 Rises=F Damp=F - DIIS: error= 1.06D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.672644168041 IErMin=13 ErrMin= 1.06D-07 - ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 8.52D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.312D-05-0.627D-04 0.796D-04 0.441D-03-0.481D-05-0.228D-02 - Coeff-Com: -0.819D-03 0.715D-02 0.462D-02-0.347D-01-0.106D+00 0.163D+00 - Coeff-Com: 0.968D+00 - Coeff: 0.312D-05-0.627D-04 0.796D-04 0.441D-03-0.481D-05-0.228D-02 - Coeff: -0.819D-03 0.715D-02 0.462D-02-0.347D-01-0.106D+00 0.163D+00 - Coeff: 0.968D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=1.80D-08 MaxDP=4.28D-07 DE=-3.84D-11 OVMax= 2.76D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.672644168059 Delta-E= -0.000000000019 Rises=F Damp=F - DIIS: error= 5.47D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.672644168059 IErMin=14 ErrMin= 5.47D-08 - ErrMax= 5.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 1.63D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.172D-05-0.188D-04-0.683D-05 0.492D-04 0.192D-03-0.175D-04 - Coeff-Com: -0.368D-03-0.825D-03 0.124D-02 0.158D-01-0.287D-01-0.209D+00 - Coeff-Com: -0.310D-01 0.125D+01 - Coeff: 0.172D-05-0.188D-04-0.683D-05 0.492D-04 0.192D-03-0.175D-04 - Coeff: -0.368D-03-0.825D-03 0.124D-02 0.158D-01-0.287D-01-0.209D+00 - Coeff: -0.310D-01 0.125D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=1.11D-08 MaxDP=2.63D-07 DE=-1.88D-11 OVMax= 1.85D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.672644168060 Delta-E= -0.000000000000 Rises=F Damp=F - DIIS: error= 1.23D-08 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -230.672644168060 IErMin=15 ErrMin= 1.23D-08 - ErrMax= 1.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-13 BMatP= 2.59D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.453D-06 0.871D-05-0.775D-05-0.579D-04-0.143D-04 0.324D-03 - Coeff-Com: 0.397D-04-0.865D-03-0.784D-03 0.623D-02 0.142D-01-0.250D-01 - Coeff-Com: -0.119D+00 0.298D-02 0.112D+01 - Coeff: -0.453D-06 0.871D-05-0.775D-05-0.579D-04-0.143D-04 0.324D-03 - Coeff: 0.397D-04-0.865D-03-0.784D-03 0.623D-02 0.142D-01-0.250D-01 - Coeff: -0.119D+00 0.298D-02 0.112D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=3.08D-09 MaxDP=7.30D-08 DE=-1.14D-13 OVMax= 4.76D-07 - - SCF Done: E(UM062X) = -230.672644168 A.U. after 15 cycles - NFock= 15 Conv=0.31D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 - = 0.000000000000E+00 - KE= 2.294725477269D+02 PE=-8.019849272402D+02 EE= 2.114678145943D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7600, after 0.7500 - Leave Link 502 at Thu May 23 11:32:27 2019, MaxMem= 671088640 cpu: 139.8 elap: 20.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:32:27 2019, MaxMem= 671088640 cpu: 3.9 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:32:27 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:32:30 2019, MaxMem= 671088640 cpu: 60.7 elap: 3.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-4.33241667D-01 2.03169577D-01 7.23112668D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000277665 0.000564895 0.000477853 - 2 8 0.002523539 -0.005912614 0.008185858 - 3 6 -0.007318885 -0.006613901 0.001448163 - 4 6 -0.000653313 -0.000170731 0.000175900 - 5 1 0.004946391 0.011001677 -0.009483905 - 6 1 0.000810760 0.000412078 -0.000696366 - 7 1 -0.000652977 0.000149139 0.001016964 - 8 1 -0.000529996 -0.000169838 -0.000213301 - 9 1 0.000053860 -0.000154034 0.000132584 - 10 1 0.000939278 0.000373239 -0.000398255 - 11 1 0.000159008 0.000520091 -0.000645495 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.011001677 RMS 0.003690237 - Leave Link 716 at Thu May 23 11:32:30 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.021314418 RMS 0.003583039 - Search for a local minimum. - Step number 29 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .62419D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 28 29 - DE= 1.89D-04 DEPred=-1.81D-06 R=-1.05D+02 - Trust test=-1.05D+02 RLast= 6.56D-01 DXMaxT set to 2.00D-01 - ITU= -1 1 0 1 1 0 1 0 -1 -1 0 0 -1 -1 1 0 -1 -1 1 -1 - ITU= 0 -1 1 1 1 1 1 1 0 - Eigenvalues --- 0.00045 0.00454 0.01559 0.01946 0.03368 - Eigenvalues --- 0.04514 0.05244 0.06127 0.09740 0.12738 - Eigenvalues --- 0.12942 0.16003 0.16629 0.17612 0.20948 - Eigenvalues --- 0.24169 0.31141 0.32280 0.33087 0.33441 - Eigenvalues --- 0.35720 0.45342 0.56208 0.656581000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 - RFO step: Lambda=-5.15925509D-04. - NNeg= 0 NGDIIS= 4 SimSw= 2.50D-03 Rises=T DC= 1.89D-04 SmlDif= 1.00D-05 - NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.2993621502D-01 NUsed= 4 OKEnD=T EnDIS=T - InvSVX: RCond= 4.12D-04 Info= 0 Equed=N FErr= 5.93D-14 BErr= 9.06D-17 - EnCoef did 100 forward-backward iterations - IWarn = 2 - Energies = -230.672645364 -230.672690354 -230.672833315 -230.672644168 - Point number 1 has energy -0.2306726454D+03 and has been removed - IWarn = 0 - DidBck=T Rises=T En-DIIS coefs: 0.38460 0.61540 0.00000 0.00000 - Iteration 1 RMS(Cart)= 0.06670525 RMS(Int)= 0.01555061 - Iteration 2 RMS(Cart)= 0.04384868 RMS(Int)= 0.00147087 - Iteration 3 RMS(Cart)= 0.00171385 RMS(Int)= 0.00001719 - Iteration 4 RMS(Cart)= 0.00000292 RMS(Int)= 0.00001715 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001715 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.07D-01 DCOld= 1.00D+10 DXMaxT= 2.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62387 0.00088 0.00086 0.00186 0.00272 2.62660 - R2 1.82301 0.00048 0.00031 0.00087 0.00118 1.82419 - R3 2.19858 0.00139 -0.00000 0.00000 0.00000 2.19858 - R4 2.83080 -0.00002 0.00145 -0.00077 0.00067 2.83147 - R5 2.58636 0.00552 -0.00000 0.00000 -0.00000 2.58636 - R6 2.04763 0.00102 0.00086 0.00103 0.00189 2.04953 - R7 2.05291 0.00010 0.00046 0.00048 0.00094 2.05385 - R8 2.06632 0.00052 0.00069 0.00056 0.00126 2.06758 - R9 2.05857 -0.00005 -0.00019 0.00039 0.00020 2.05877 - R10 2.05816 -0.00083 0.00003 -0.00041 -0.00038 2.05778 - A1 1.79382 0.00118 -0.00055 0.00261 0.00205 1.79588 - A2 1.85102 0.00005 -0.00981 0.00195 -0.00786 1.84315 - A3 1.82275 0.00030 0.00313 0.00248 0.00564 1.82839 - A4 2.01790 -0.00015 0.00222 0.00151 0.00377 2.02167 - A5 2.04845 -0.00056 -0.00479 -0.00197 -0.00673 2.04172 - A6 1.72712 -0.00006 0.01555 -0.00468 0.01087 1.73799 - A7 1.82750 -0.00014 -0.01529 0.00037 -0.01491 1.81260 - A8 1.96877 0.00066 0.00066 0.00170 0.00232 1.97109 - A9 1.92821 0.00010 0.00082 0.00049 0.00132 1.92953 - A10 1.93032 -0.00014 0.00196 0.00155 0.00351 1.93383 - A11 1.95198 -0.00020 -0.00252 -0.00105 -0.00356 1.94841 - A12 1.87162 0.00018 0.00319 -0.00185 0.00135 1.87296 - A13 1.87491 0.00022 0.00168 0.00028 0.00196 1.87687 - A14 1.90419 -0.00012 -0.00500 0.00050 -0.00450 1.89969 - A15 2.57727 0.02131 0.00000 0.00000 0.00000 2.57727 - D1 -1.71167 0.00001 -0.03864 0.01198 -0.02665 -1.73833 - D2 0.15789 0.00214 0.32761 -0.03672 0.29089 0.44879 - D3 2.92625 0.00027 0.04139 0.00247 0.04386 2.97011 - D4 0.85677 0.00008 0.03565 0.00348 0.03913 0.89591 - D5 -1.26941 0.00047 0.04240 0.00247 0.04488 -1.22453 - D6 1.04895 0.00023 0.02001 0.00594 0.02595 1.07491 - D7 -1.02052 0.00003 0.01428 0.00694 0.02122 -0.99930 - D8 3.13648 0.00043 0.02103 0.00594 0.02697 -3.11973 - D9 -1.34334 0.00001 0.02210 0.00362 0.02571 -1.31763 - D10 2.87037 -0.00018 0.01636 0.00462 0.02098 2.89135 - D11 0.74419 0.00021 0.02312 0.00361 0.02673 0.77092 - D12 -1.45723 0.00086 -0.13142 0.07236 -0.05905 -1.51628 - D13 0.62857 0.00078 -0.12171 0.07301 -0.04877 0.57980 - D14 2.66278 0.00143 -0.12017 0.07321 -0.04691 2.61587 - Item Value Threshold Converged? - Maximum Force 0.002136 0.002500 YES - RMS Force 0.000624 0.001667 YES - Maximum Displacement 0.307480 0.010000 NO - RMS Displacement 0.108657 0.006667 NO - Predicted change in Energy=-2.638774D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:32:30 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.798501 0.991467 0.015252 - 2 8 0 1.841681 -0.272442 0.591961 - 3 6 0 -0.370918 -0.743838 -0.302380 - 4 6 0 -1.223648 0.337153 0.288693 - 5 1 0 0.780400 -0.723411 0.437371 - 6 1 0 0.041501 -0.536898 -1.283891 - 7 1 0 -0.728089 -1.765187 -0.199792 - 8 1 0 -2.099609 0.522446 -0.340152 - 9 1 0 -0.669854 1.272862 0.357077 - 10 1 0 -1.582958 0.067796 1.280717 - 11 1 0 2.213094 0.850053 -0.844955 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.389936 0.000000 - 3 C 2.796167 2.432623 0.000000 - 4 C 3.104236 3.140034 1.498351 0.000000 - 5 H 2.038510 1.163438 1.368643 2.272248 0.000000 - 6 H 2.666593 2.613313 1.084563 2.199451 1.882419 - 7 H 3.745537 3.075529 1.086853 2.214504 1.940828 - 8 H 3.942277 4.127280 2.143192 1.094115 3.232824 - 9 H 2.507749 2.958199 2.142738 1.089457 2.468764 - 10 H 3.726773 3.509743 2.152670 1.088930 2.631103 - 11 H 0.965320 1.860825 3.084152 3.655054 2.484505 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.810037 0.000000 - 8 H 2.568502 2.670961 0.000000 - 9 H 2.544413 3.089214 1.758821 0.000000 - 10 H 3.095438 2.506499 1.760923 1.771738 0.000000 - 11 H 2.613831 3.988267 4.354487 3.151990 4.420455 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 7.82D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.425497 -0.670244 0.188332 - 2 8 0 1.281363 0.560217 -0.441840 - 3 6 0 -1.013605 0.686811 0.354870 - 4 6 0 -1.649610 -0.543629 -0.216595 - 5 1 0 0.154404 0.832058 -0.343585 - 6 1 0 -0.613089 0.589378 1.358050 - 7 1 0 -1.531241 1.629039 0.195150 - 8 1 0 -2.507558 -0.849475 0.389599 - 9 1 0 -0.945503 -1.374943 -0.224663 - 10 1 0 -2.007759 -0.376189 -1.231219 - 11 1 0 1.775161 -0.428751 1.055083 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0742930 3.8558943 3.3993307 - Leave Link 202 at Thu May 23 11:32:30 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.4887709101 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:32:30 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.57D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:32:31 2019, MaxMem= 671088640 cpu: 4.1 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:32:31 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999956 -0.001771 0.009229 0.000366 Ang= -1.08 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.611816509602 - Leave Link 401 at Thu May 23 11:32:31 2019, MaxMem= 671088640 cpu: 9.8 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.654467586896 - DIIS: error= 5.65D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.654467586896 IErMin= 1 ErrMin= 5.65D-03 - ErrMax= 5.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-02 BMatP= 4.97D-02 - IDIUse=3 WtCom= 9.43D-01 WtEn= 5.65D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.820 Goal= None Shift= 0.000 - Gap= 0.843 Goal= None Shift= 0.000 - GapD= 0.820 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=5.01D-04 MaxDP=1.04D-02 OVMax= 3.96D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.671552993377 Delta-E= -0.017085406481 Rises=F Damp=F - DIIS: error= 1.29D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.671552993377 IErMin= 2 ErrMin= 1.29D-03 - ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 4.97D-02 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 - Coeff-Com: -0.130D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.128D+00 0.113D+01 - Gap= 0.347 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=1.54D-04 MaxDP=3.50D-03 DE=-1.71D-02 OVMax= 1.64D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.672533695922 Delta-E= -0.000980702546 Rises=F Damp=F - DIIS: error= 1.04D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.672533695922 IErMin= 3 ErrMin= 1.04D-03 - ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 2.30D-03 - IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 - Coeff-Com: -0.895D-01 0.561D+00 0.528D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.885D-01 0.556D+00 0.533D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.284 Goal= None Shift= 0.000 - RMSDP=5.23D-05 MaxDP=1.89D-03 DE=-9.81D-04 OVMax= 5.13D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.672789480098 Delta-E= -0.000255784175 Rises=F Damp=F - DIIS: error= 3.27D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.672789480098 IErMin= 4 ErrMin= 3.27D-04 - ErrMax= 3.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 1.51D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.27D-03 - Coeff-Com: 0.519D-03-0.890D-01 0.198D+00 0.890D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.517D-03-0.887D-01 0.198D+00 0.890D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.284 Goal= None Shift= 0.000 - RMSDP=3.14D-05 MaxDP=1.03D-03 DE=-2.56D-04 OVMax= 4.61D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.672840013830 Delta-E= -0.000050533732 Rises=F Damp=F - DIIS: error= 1.49D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.672840013830 IErMin= 5 ErrMin= 1.49D-04 - ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 1.57D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 - Coeff-Com: 0.857D-02-0.919D-01 0.342D-01 0.385D+00 0.664D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.856D-02-0.918D-01 0.341D-01 0.385D+00 0.664D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.284 Goal= None Shift= 0.000 - RMSDP=1.13D-05 MaxDP=5.03D-04 DE=-5.05D-05 OVMax= 2.61D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.672848743632 Delta-E= -0.000008729802 Rises=F Damp=F - DIIS: error= 6.23D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.672848743632 IErMin= 6 ErrMin= 6.23D-05 - ErrMax= 6.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 2.24D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.350D-02-0.198D-01-0.265D-01-0.290D-01 0.226D+00 0.846D+00 - Coeff: 0.350D-02-0.198D-01-0.265D-01-0.290D-01 0.226D+00 0.846D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.284 Goal= None Shift= 0.000 - RMSDP=7.99D-06 MaxDP=2.88D-04 DE=-8.73D-06 OVMax= 1.86D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.672852459060 Delta-E= -0.000003715428 Rises=F Damp=F - DIIS: error= 3.71D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.672852459060 IErMin= 7 ErrMin= 3.71D-05 - ErrMax= 3.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-07 BMatP= 4.18D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.243D-02 0.277D-01-0.103D-01-0.118D+00-0.225D+00 0.388D-01 - Coeff-Com: 0.129D+01 - Coeff: -0.243D-02 0.277D-01-0.103D-01-0.118D+00-0.225D+00 0.388D-01 - Coeff: 0.129D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=8.14D-06 MaxDP=2.90D-04 DE=-3.72D-06 OVMax= 2.11D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.672854420479 Delta-E= -0.000001961419 Rises=F Damp=F - DIIS: error= 1.54D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.672854420479 IErMin= 8 ErrMin= 1.54D-05 - ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 9.42D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.756D-03 0.498D-02 0.337D-02-0.171D-02-0.462D-01-0.151D+00 - Coeff-Com: 0.799D-01 0.111D+01 - Coeff: -0.756D-03 0.498D-02 0.337D-02-0.171D-02-0.462D-01-0.151D+00 - Coeff: 0.799D-01 0.111D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=3.38D-06 MaxDP=1.27D-04 DE=-1.96D-06 OVMax= 8.37D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.672854768890 Delta-E= -0.000000348411 Rises=F Damp=F - DIIS: error= 7.89D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.672854768890 IErMin= 9 ErrMin= 7.89D-06 - ErrMax= 7.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-08 BMatP= 1.88D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.504D-03-0.704D-02 0.399D-02 0.346D-01 0.604D-01-0.635D-01 - Coeff-Com: -0.390D+00 0.370D+00 0.992D+00 - Coeff: 0.504D-03-0.704D-02 0.399D-02 0.346D-01 0.604D-01-0.635D-01 - Coeff: -0.390D+00 0.370D+00 0.992D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=1.90D-06 MaxDP=7.56D-05 DE=-3.48D-07 OVMax= 5.00D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.672854846140 Delta-E= -0.000000077250 Rises=F Damp=F - DIIS: error= 1.72D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.672854846140 IErMin=10 ErrMin= 1.72D-06 - ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-09 BMatP= 5.31D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.922D-04-0.756D-03-0.143D-03 0.669D-03 0.118D-01 0.101D-01 - Coeff-Com: -0.220D-01-0.122D+00 0.341D-01 0.109D+01 - Coeff: 0.922D-04-0.756D-03-0.143D-03 0.669D-03 0.118D-01 0.101D-01 - Coeff: -0.220D-01-0.122D+00 0.341D-01 0.109D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=4.39D-07 MaxDP=1.69D-05 DE=-7.72D-08 OVMax= 1.08D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.672854850470 Delta-E= -0.000000004330 Rises=F Damp=F - DIIS: error= 5.30D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.672854850470 IErMin=11 ErrMin= 5.30D-07 - ErrMax= 5.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-10 BMatP= 3.87D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.364D-04 0.597D-03-0.460D-03-0.350D-02-0.349D-02 0.762D-02 - Coeff-Com: 0.361D-01-0.610D-01-0.925D-01 0.189D+00 0.928D+00 - Coeff: -0.364D-04 0.597D-03-0.460D-03-0.350D-02-0.349D-02 0.762D-02 - Coeff: 0.361D-01-0.610D-01-0.925D-01 0.189D+00 0.928D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=8.89D-08 MaxDP=3.15D-06 DE=-4.33D-09 OVMax= 2.15D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.672854850685 Delta-E= -0.000000000215 Rises=F Damp=F - DIIS: error= 1.46D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.672854850685 IErMin=12 ErrMin= 1.46D-07 - ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 3.02D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.846D-05 0.887D-04-0.285D-04-0.310D-03-0.819D-03-0.659D-03 - Coeff-Com: 0.425D-02 0.377D-02-0.581D-02-0.670D-01 0.368D-01 0.103D+01 - Coeff: -0.846D-05 0.887D-04-0.285D-04-0.310D-03-0.819D-03-0.659D-03 - Coeff: 0.425D-02 0.377D-02-0.581D-02-0.670D-01 0.368D-01 0.103D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=2.20D-08 MaxDP=5.51D-07 DE=-2.15D-10 OVMax= 4.52D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.672854850701 Delta-E= -0.000000000016 Rises=F Damp=F - DIIS: error= 6.96D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.672854850701 IErMin=13 ErrMin= 6.96D-08 - ErrMax= 6.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-12 BMatP= 2.12D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.304D-05-0.549D-04 0.488D-04 0.339D-03 0.375D-03-0.124D-02 - Coeff-Com: -0.275D-02 0.580D-02 0.952D-02-0.234D-01-0.911D-01 0.104D+00 - Coeff-Com: 0.998D+00 - Coeff: 0.304D-05-0.549D-04 0.488D-04 0.339D-03 0.375D-03-0.124D-02 - Coeff: -0.275D-02 0.580D-02 0.952D-02-0.234D-01-0.911D-01 0.104D+00 - Coeff: 0.998D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=9.20D-09 MaxDP=2.34D-07 DE=-1.60D-11 OVMax= 1.37D-06 - - SCF Done: E(UM062X) = -230.672854851 A.U. after 13 cycles - NFock= 13 Conv=0.92D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294662125935D+02 PE=-8.022082214028D+02 EE= 2.115803830485D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:32:49 2019, MaxMem= 671088640 cpu: 128.9 elap: 18.1 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:32:50 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:32:50 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:32:53 2019, MaxMem= 671088640 cpu: 60.6 elap: 3.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-5.00591877D-01 1.03712508D-01 7.26284286D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000156183 0.000178917 -0.000621476 - 2 8 0.001846171 -0.004852602 0.007652521 - 3 6 -0.007302531 -0.005218730 0.001975214 - 4 6 -0.000431723 -0.000276608 0.000535820 - 5 1 0.005283338 0.010376348 -0.009215386 - 6 1 0.000204133 -0.000105737 -0.000414856 - 7 1 -0.000133127 0.000014329 0.000212622 - 8 1 -0.000129407 -0.000218260 -0.000073058 - 9 1 0.000046695 -0.000182156 -0.000050181 - 10 1 0.000291173 0.000309901 -0.000495634 - 11 1 0.000169096 -0.000025402 0.000494415 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.010376348 RMS 0.003449088 - Leave Link 716 at Thu May 23 11:32:53 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.020968951 RMS 0.003483567 - Search for a local minimum. - Step number 30 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .30620D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 27 28 29 30 - DE= -2.11D-04 DEPred=-2.64D-04 R= 7.98D-01 - TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 3.3636D-01 9.6329D-01 - Trust test= 7.98D-01 RLast= 3.21D-01 DXMaxT set to 3.36D-01 - ITU= 1 -1 1 0 1 1 0 1 0 -1 -1 0 0 -1 -1 1 0 -1 -1 1 - ITU= -1 0 -1 1 1 1 1 1 1 0 - Eigenvalues --- 0.00011 0.00454 0.01658 0.02919 0.04070 - Eigenvalues --- 0.04723 0.05298 0.06441 0.09915 0.12831 - Eigenvalues --- 0.12867 0.16274 0.17134 0.17766 0.23827 - Eigenvalues --- 0.27274 0.31385 0.32208 0.33088 0.33572 - Eigenvalues --- 0.35751 0.45757 0.56962 0.619361000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 - RFO step: Lambda=-1.49982396D-04. - NNeg= 0 NGDIIS= 5 SimSw= 2.50D-03 Rises=F DC= -2.11D-04 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.1067563245D+00 NUsed= 5 OKEnD=T EnDIS=F - InvSVX: RCond= 8.92D-06 Info= 0 Equed=N FErr= 1.82D-11 BErr= 3.47D-17 - DidBck=T Rises=F RFO-DIIS coefs: 0.12943 0.41296 1.45528 -0.81251 -0.18515 - Iteration 1 RMS(Cart)= 0.01282160 RMS(Int)= 0.00029816 - Iteration 2 RMS(Cart)= 0.00083009 RMS(Int)= 0.00001423 - Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00001423 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.45D-02 DCOld= 1.00D+10 DXMaxT= 3.36D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62660 0.00017 0.00112 -0.00156 -0.00043 2.62617 - R2 1.82419 -0.00037 0.00151 -0.00175 -0.00025 1.82394 - R3 2.19858 0.00114 -0.00000 0.00000 -0.00000 2.19858 - R4 2.83147 -0.00010 -0.00061 0.00018 -0.00043 2.83104 - R5 2.58636 0.00538 -0.00000 0.00000 0.00000 2.58636 - R6 2.04953 0.00047 -0.00126 0.00173 0.00048 2.05000 - R7 2.05385 0.00003 -0.00052 0.00101 0.00049 2.05435 - R8 2.06758 0.00006 -0.00054 0.00070 0.00017 2.06774 - R9 2.05877 -0.00012 -0.00103 0.00114 0.00011 2.05888 - R10 2.05778 -0.00057 0.00141 -0.00186 -0.00045 2.05733 - A1 1.79588 -0.00023 -0.00142 0.00211 0.00069 1.79657 - A2 1.84315 0.00098 0.01276 -0.00899 0.00377 1.84692 - A3 1.82839 -0.00025 0.00382 -0.00238 0.00145 1.82984 - A4 2.02167 0.00033 -0.00104 0.00226 0.00125 2.02292 - A5 2.04172 -0.00034 0.00260 -0.00482 -0.00221 2.03951 - A6 1.73799 0.00018 -0.00249 0.00003 -0.00247 1.73552 - A7 1.81260 0.00011 -0.00089 0.00127 0.00038 1.81298 - A8 1.97109 0.00002 -0.00217 0.00364 0.00144 1.97253 - A9 1.92953 -0.00000 -0.00005 0.00051 0.00045 1.92998 - A10 1.93383 -0.00018 0.00241 -0.00268 -0.00028 1.93355 - A11 1.94841 0.00003 0.00025 -0.00070 -0.00046 1.94796 - A12 1.87296 0.00018 -0.00356 0.00367 0.00011 1.87307 - A13 1.87687 0.00001 -0.00208 0.00272 0.00064 1.87751 - A14 1.89969 -0.00003 0.00281 -0.00323 -0.00043 1.89926 - A15 2.57727 0.02097 0.00000 0.00000 0.00000 2.57727 - D1 -1.73833 -0.00059 0.00888 -0.00070 0.00818 -1.73014 - D2 0.44879 -0.00072 -0.08073 -0.00185 -0.08259 0.36620 - D3 2.97011 0.00022 -0.00258 0.00141 -0.00117 2.96894 - D4 0.89591 0.00011 0.00035 -0.00177 -0.00141 0.89449 - D5 -1.22453 0.00025 -0.00507 0.00471 -0.00036 -1.22489 - D6 1.07491 0.00001 -0.00143 0.00180 0.00037 1.07528 - D7 -0.99930 -0.00009 0.00150 -0.00138 0.00012 -0.99918 - D8 -3.11973 0.00005 -0.00392 0.00510 0.00118 -3.11855 - D9 -1.31763 0.00000 0.00028 -0.00113 -0.00086 -1.31849 - D10 2.89135 -0.00011 0.00321 -0.00432 -0.00111 2.89024 - D11 0.77092 0.00004 -0.00221 0.00216 -0.00005 0.77087 - D12 -1.51628 -0.00044 0.07621 -0.00285 0.07338 -1.44290 - D13 0.57980 -0.00010 0.07552 -0.00121 0.07425 0.65405 - D14 2.61587 0.00002 0.07187 0.00312 0.07502 2.69090 - Item Value Threshold Converged? - Maximum Force 0.000982 0.002500 YES - RMS Force 0.000306 0.001667 YES - Maximum Displacement 0.034480 0.010000 NO - RMS Displacement 0.012635 0.006667 NO - Predicted change in Energy=-1.643291D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:32:53 2019, MaxMem= 671088640 cpu: 1.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.780255 0.997126 0.011629 - 2 8 0 1.830334 -0.258900 0.604233 - 3 6 0 -0.371957 -0.748267 -0.305762 - 4 6 0 -1.216351 0.337112 0.288644 - 5 1 0 0.783517 -0.734904 0.427644 - 6 1 0 0.038955 -0.544373 -1.288819 - 7 1 0 -0.736005 -1.767158 -0.200178 - 8 1 0 -2.093812 0.527799 -0.336639 - 9 1 0 -0.656773 1.269565 0.355324 - 10 1 0 -1.572492 0.069446 1.282008 - 11 1 0 2.214428 0.852551 -0.838183 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.389708 0.000000 - 3 C 2.789112 2.432623 0.000000 - 4 C 3.080909 3.120435 1.498121 0.000000 - 5 H 2.041196 1.163438 1.368643 2.273326 0.000000 - 6 H 2.664490 2.621865 1.084815 2.200273 1.880671 - 7 H 3.744021 3.083507 1.087115 2.213059 1.941303 - 8 H 3.917902 4.111333 2.143381 1.094203 3.233817 - 9 H 2.476178 2.929823 2.142382 1.089515 2.469324 - 10 H 3.703426 3.485170 2.151965 1.088693 2.632051 - 11 H 0.965189 1.861025 3.087957 3.647692 2.483916 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.811327 0.000000 - 8 H 2.569999 2.670035 0.000000 - 9 H 2.545116 3.088130 1.759008 0.000000 - 10 H 3.095592 2.503937 1.761215 1.771318 0.000000 - 11 H 2.624338 3.996871 4.349476 3.137221 4.410128 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 9.43D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.416393 -0.665806 0.196497 - 2 8 0 1.274930 0.556263 -0.449897 - 3 6 0 -1.016282 0.689046 0.356560 - 4 6 0 -1.634175 -0.548601 -0.218597 - 5 1 0 0.155033 0.849127 -0.333062 - 6 1 0 -0.619598 0.597394 1.362077 - 7 1 0 -1.545604 1.624227 0.192020 - 8 1 0 -2.492015 -0.865183 0.382373 - 9 1 0 -0.919838 -1.371247 -0.222828 - 10 1 0 -1.987507 -0.385054 -1.235289 - 11 1 0 1.781689 -0.415592 1.054133 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0185161 3.8901131 3.4308817 - Leave Link 202 at Thu May 23 11:32:53 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.6824723164 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:32:53 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.53D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:32:53 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:32:53 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999996 0.002164 0.000610 -0.001482 Ang= 0.31 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.611729399221 - Leave Link 401 at Thu May 23 11:32:54 2019, MaxMem= 671088640 cpu: 9.6 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.672637231147 - DIIS: error= 5.52D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.672637231147 IErMin= 1 ErrMin= 5.52D-04 - ErrMax= 5.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-04 BMatP= 6.52D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.52D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.821 Goal= None Shift= 0.000 - Gap= 0.846 Goal= None Shift= 0.000 - RMSDP=6.59D-05 MaxDP=1.70D-03 OVMax= 4.43D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -230.672848541387 Delta-E= -0.000211310239 Rises=F Damp=F - DIIS: error= 1.29D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.672848541387 IErMin= 2 ErrMin= 1.29D-04 - ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 6.52D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 - Coeff-Com: -0.135D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.135D+00 0.113D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=1.88D-05 MaxDP=5.31D-04 DE=-2.11D-04 OVMax= 2.12D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.672860587380 Delta-E= -0.000012045993 Rises=F Damp=F - DIIS: error= 7.60D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.672860587380 IErMin= 3 ErrMin= 7.60D-05 - ErrMax= 7.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 2.40D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.747D-01 0.490D+00 0.585D+00 - Coeff: -0.747D-01 0.490D+00 0.585D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=5.12D-06 MaxDP=1.76D-04 DE=-1.20D-05 OVMax= 6.44D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -230.672862658239 Delta-E= -0.000002070860 Rises=F Damp=F - DIIS: error= 4.36D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.672862658239 IErMin= 4 ErrMin= 4.36D-05 - ErrMax= 4.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 1.00D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.716D-02-0.128D+00 0.287D+00 0.834D+00 - Coeff: 0.716D-02-0.128D+00 0.287D+00 0.834D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=4.26D-06 MaxDP=1.44D-04 DE=-2.07D-06 OVMax= 8.69D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.672863710480 Delta-E= -0.000001052241 Rises=F Damp=F - DIIS: error= 1.53D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.672863710480 IErMin= 5 ErrMin= 1.53D-05 - ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-07 BMatP= 2.33D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.937D-02-0.882D-01 0.883D-02 0.217D+00 0.853D+00 - Coeff: 0.937D-02-0.882D-01 0.883D-02 0.217D+00 0.853D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=2.21D-06 MaxDP=7.43D-05 DE=-1.05D-06 OVMax= 5.46D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.672864000129 Delta-E= -0.000000289648 Rises=F Damp=F - DIIS: error= 1.09D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.672864000129 IErMin= 6 ErrMin= 1.09D-05 - ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-08 BMatP= 2.57D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.482D-03 0.265D-01-0.112D+00-0.280D+00 0.190D+00 0.118D+01 - Coeff: -0.482D-03 0.265D-01-0.112D+00-0.280D+00 0.190D+00 0.118D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=2.40D-06 MaxDP=8.33D-05 DE=-2.90D-07 OVMax= 5.81D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.672864177918 Delta-E= -0.000000177789 Rises=F Damp=F - DIIS: error= 4.69D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.672864177918 IErMin= 7 ErrMin= 4.69D-06 - ErrMax= 4.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 9.39D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.332D-02 0.382D-01-0.364D-01-0.157D+00-0.204D+00 0.366D+00 - Coeff-Com: 0.997D+00 - Coeff: -0.332D-02 0.382D-01-0.364D-01-0.157D+00-0.204D+00 0.366D+00 - Coeff: 0.997D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=1.26D-06 MaxDP=4.73D-05 DE=-1.78D-07 OVMax= 3.42D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.672864213110 Delta-E= -0.000000035192 Rises=F Damp=F - DIIS: error= 1.65D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.672864213110 IErMin= 8 ErrMin= 1.65D-06 - ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-09 BMatP= 2.16D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.136D-02 0.118D-01 0.398D-02-0.183D-01-0.103D+00-0.546D-01 - Coeff-Com: 0.398D+00 0.764D+00 - Coeff: -0.136D-02 0.118D-01 0.398D-02-0.183D-01-0.103D+00-0.546D-01 - Coeff: 0.398D+00 0.764D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=3.16D-07 MaxDP=1.11D-05 DE=-3.52D-08 OVMax= 7.02D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.672864216233 Delta-E= -0.000000003123 Rises=F Damp=F - DIIS: error= 6.14D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.672864216233 IErMin= 9 ErrMin= 6.14D-07 - ErrMax= 6.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-10 BMatP= 4.77D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.432D-03-0.644D-02 0.104D-01 0.343D-01 0.267D-01-0.116D+00 - Coeff-Com: -0.124D+00 0.173D+00 0.100D+01 - Coeff: 0.432D-03-0.644D-02 0.104D-01 0.343D-01 0.267D-01-0.116D+00 - Coeff: -0.124D+00 0.173D+00 0.100D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=1.41D-07 MaxDP=5.16D-06 DE=-3.12D-09 OVMax= 3.52D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.672864216731 Delta-E= -0.000000000498 Rises=F Damp=F - DIIS: error= 1.87D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.672864216731 IErMin=10 ErrMin= 1.87D-07 - ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-11 BMatP= 5.33D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.672D-04-0.553D-03-0.503D-03-0.961D-03 0.489D-02 0.626D-02 - Coeff-Com: -0.787D-02-0.736D-01-0.347D-01 0.111D+01 - Coeff: 0.672D-04-0.553D-03-0.503D-03-0.961D-03 0.489D-02 0.626D-02 - Coeff: -0.787D-02-0.736D-01-0.347D-01 0.111D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=3.23D-08 MaxDP=9.73D-07 DE=-4.98D-10 OVMax= 6.89D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -230.672864216763 Delta-E= -0.000000000032 Rises=F Damp=F - DIIS: error= 7.38D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.672864216763 IErMin=11 ErrMin= 7.38D-08 - ErrMax= 7.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-12 BMatP= 3.38D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.584D-04 0.826D-03-0.990D-03-0.392D-02-0.372D-02 0.113D-01 - Coeff-Com: 0.214D-01-0.282D-01-0.121D+00-0.191D-01 0.114D+01 - Coeff: -0.584D-04 0.826D-03-0.990D-03-0.392D-02-0.372D-02 0.113D-01 - Coeff: 0.214D-01-0.282D-01-0.121D+00-0.191D-01 0.114D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=1.42D-08 MaxDP=3.55D-07 DE=-3.22D-11 OVMax= 2.64D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -230.672864216768 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 2.43D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.672864216768 IErMin=12 ErrMin= 2.43D-08 - ErrMax= 2.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-13 BMatP= 5.39D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.982D-05 0.872D-04 0.699D-04-0.425D-04-0.745D-03-0.105D-02 - Coeff-Com: 0.408D-02 0.406D-02 0.106D-02-0.121D+00-0.588D-02 0.112D+01 - Coeff: -0.982D-05 0.872D-04 0.699D-04-0.425D-04-0.745D-03-0.105D-02 - Coeff: 0.408D-02 0.406D-02 0.106D-02-0.121D+00-0.588D-02 0.112D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=5.45D-09 MaxDP=1.33D-07 DE=-5.57D-12 OVMax= 8.54D-07 - - SCF Done: E(UM062X) = -230.672864217 A.U. after 12 cycles - NFock= 12 Conv=0.54D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294670989114D+02 PE=-8.025997788466D+02 EE= 2.117773434020D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:33:12 2019, MaxMem= 671088640 cpu: 132.3 elap: 17.7 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:33:12 2019, MaxMem= 671088640 cpu: 4.1 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:33:12 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:33:15 2019, MaxMem= 671088640 cpu: 60.8 elap: 3.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-4.84138756D-01 1.13733222D-01 7.27723608D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000322977 0.000162130 -0.000673752 - 2 8 0.002357368 -0.005235305 0.007492043 - 3 6 -0.007390796 -0.005721817 0.001705769 - 4 6 -0.000353948 0.000013721 0.000433116 - 5 1 0.004674734 0.011316527 -0.008754115 - 6 1 0.000134268 -0.000102372 -0.000326717 - 7 1 -0.000004986 0.000027988 0.000079410 - 8 1 -0.000061885 -0.000325433 -0.000007997 - 9 1 -0.000056695 -0.000234018 -0.000075031 - 10 1 0.000168201 0.000216194 -0.000372991 - 11 1 0.000210763 -0.000117614 0.000500266 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.011316527 RMS 0.003514716 - Leave Link 716 at Thu May 23 11:33:15 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.021822950 RMS 0.003637456 - Search for a local minimum. - Step number 31 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .40228D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 28 29 30 31 - DE= -9.37D-06 DEPred=-1.64D-05 R= 5.70D-01 - TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 5.6569D-01 4.5945D-01 - Trust test= 5.70D-01 RLast= 1.53D-01 DXMaxT set to 4.59D-01 - ITU= 1 1 -1 1 0 1 1 0 1 0 -1 -1 0 0 -1 -1 1 0 -1 -1 - ITU= 1 -1 0 -1 1 1 1 1 1 1 0 - Eigenvalues --- 0.00007 0.00440 0.01992 0.02985 0.04383 - Eigenvalues --- 0.04989 0.05546 0.06942 0.10530 0.12791 - Eigenvalues --- 0.13460 0.16211 0.16599 0.17981 0.22921 - Eigenvalues --- 0.25090 0.30968 0.32620 0.33095 0.33449 - Eigenvalues --- 0.35745 0.44901 0.56659 0.592291000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - Eigenvalue 1 is 6.53D-05 Eigenvector: - D2 D12 D13 D14 D1 - 1 0.60885 -0.45611 -0.45415 -0.45393 -0.07543 - A6 A2 D5 D3 D4 - 1 0.02885 -0.02867 0.01923 0.01904 0.01421 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 - RFO step: Lambda=-1.48770925D-04. - NNeg= 0 NGDIIS= 6 SimSw= 2.50D-03 Rises=F DC= -9.37D-06 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.1013274750D+00 NUsed= 6 OKEnD=F EnDIS=F - InvSVX: RCond= 3.63D-06 Info= 0 Equed=N FErr= 4.63D-11 BErr= 2.48D-17 - DidBck=T Rises=F RFO-DIIS coefs: 0.24151 0.05573 0.39219 1.43361 -0.83233 - RFO-DIIS coefs: -0.29072 - Iteration 1 RMS(Cart)= 0.01330612 RMS(Int)= 0.00032389 - Iteration 2 RMS(Cart)= 0.00081838 RMS(Int)= 0.00000940 - Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000940 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.60D-02 DCOld= 1.00D+10 DXMaxT= 4.59D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62617 0.00011 0.00173 -0.00292 -0.00118 2.62499 - R2 1.82394 -0.00034 0.00167 -0.00211 -0.00044 1.82350 - R3 2.19858 0.00157 -0.00000 0.00000 0.00000 2.19858 - R4 2.83104 -0.00003 -0.00063 0.00046 -0.00017 2.83086 - R5 2.58636 0.00561 -0.00000 0.00000 -0.00000 2.58636 - R6 2.05000 0.00037 -0.00187 0.00192 0.00006 2.05006 - R7 2.05435 -0.00004 -0.00104 0.00130 0.00026 2.05461 - R8 2.06774 -0.00005 -0.00078 0.00081 0.00002 2.06777 - R9 2.05888 -0.00023 -0.00123 0.00126 0.00003 2.05892 - R10 2.05733 -0.00039 0.00178 -0.00182 -0.00004 2.05729 - A1 1.79657 -0.00040 -0.00169 0.00224 0.00055 1.79712 - A2 1.84692 0.00143 0.01111 -0.00941 0.00169 1.84862 - A3 1.82984 0.00003 0.00146 -0.00049 0.00097 1.83081 - A4 2.02292 0.00036 -0.00240 0.00240 0.00000 2.02292 - A5 2.03951 -0.00037 0.00567 -0.00645 -0.00078 2.03874 - A6 1.73552 0.00009 -0.00334 -0.00005 -0.00343 1.73209 - A7 1.81298 -0.00005 0.00203 0.00014 0.00217 1.81515 - A8 1.97253 -0.00003 -0.00374 0.00468 0.00093 1.97346 - A9 1.92998 -0.00013 -0.00080 0.00060 -0.00020 1.92979 - A10 1.93355 -0.00006 0.00219 -0.00307 -0.00089 1.93267 - A11 1.94796 -0.00000 0.00133 -0.00133 -0.00001 1.94795 - A12 1.87307 0.00020 -0.00421 0.00484 0.00062 1.87369 - A13 1.87751 0.00001 -0.00317 0.00356 0.00039 1.87791 - A14 1.89926 -0.00001 0.00440 -0.00425 0.00014 1.89940 - A15 2.57727 0.02182 0.00000 0.00000 -0.00000 2.57727 - D1 -1.73014 -0.00063 0.01238 -0.00028 0.01211 -1.71804 - D2 0.36620 -0.00125 -0.07746 -0.00592 -0.08338 0.28282 - D3 2.96894 0.00030 -0.00958 0.00283 -0.00674 2.96220 - D4 0.89449 0.00017 -0.00521 -0.00162 -0.00682 0.88767 - D5 -1.22489 0.00023 -0.01324 0.00685 -0.00638 -1.23127 - D6 1.07528 0.00001 -0.00534 0.00212 -0.00322 1.07205 - D7 -0.99918 -0.00012 -0.00097 -0.00233 -0.00330 -1.00248 - D8 -3.11855 -0.00006 -0.00900 0.00614 -0.00286 -3.12142 - D9 -1.31849 0.00007 -0.00313 -0.00068 -0.00381 -1.32230 - D10 2.89024 -0.00006 0.00125 -0.00514 -0.00389 2.88635 - D11 0.77087 -0.00000 -0.00678 0.00334 -0.00345 0.76742 - D12 -1.44290 -0.00072 0.05791 -0.00536 0.05255 -1.39034 - D13 0.65405 -0.00027 0.05448 -0.00294 0.05151 0.70556 - D14 2.69090 -0.00029 0.04980 0.00213 0.05194 2.74284 - Item Value Threshold Converged? - Maximum Force 0.001425 0.002500 YES - RMS Force 0.000402 0.001667 YES - Maximum Displacement 0.036029 0.010000 NO - RMS Displacement 0.013171 0.006667 NO - Predicted change in Energy=-2.359888D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:33:15 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.772334 0.998948 -0.005933 - 2 8 0 1.819186 -0.239834 0.620785 - 3 6 0 -0.371445 -0.747576 -0.307109 - 4 6 0 -1.215740 0.335307 0.291741 - 5 1 0 0.785643 -0.736390 0.423785 - 6 1 0 0.040557 -0.539113 -1.288783 - 7 1 0 -0.736627 -1.766659 -0.205941 - 8 1 0 -2.090713 0.531678 -0.335289 - 9 1 0 -0.653855 1.265802 0.366213 - 10 1 0 -1.575358 0.061803 1.282234 - 11 1 0 2.226117 0.836035 -0.841802 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.389083 0.000000 - 3 C 2.781518 2.432623 0.000000 - 4 C 3.075323 3.106418 1.498029 0.000000 - 5 H 2.041963 1.163438 1.368643 2.274094 0.000000 - 6 H 2.647713 2.626698 1.084845 2.200216 1.878021 - 7 H 3.739448 3.089798 1.087255 2.212578 1.943017 - 8 H 3.905119 4.098368 2.143168 1.094215 3.233824 - 9 H 2.469028 2.906490 2.141684 1.089532 2.466625 - 10 H 3.707379 3.471518 2.151862 1.088672 2.635977 - 11 H 0.964953 1.860711 3.088859 3.658145 2.479757 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.812024 0.000000 - 8 H 2.568669 2.670699 0.000000 - 9 H 2.545376 3.087075 1.759433 0.000000 - 10 H 3.095547 2.502281 1.761463 1.771405 0.000000 - 11 H 2.620591 3.994520 4.357088 3.152497 4.422915 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 9.84D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.414313 -0.658539 0.208177 - 2 8 0 1.267716 0.547530 -0.465215 - 3 6 0 -1.015297 0.686761 0.363109 - 4 6 0 -1.628789 -0.548328 -0.221932 - 5 1 0 0.155282 0.858071 -0.325064 - 6 1 0 -0.614653 0.587379 1.366352 - 7 1 0 -1.550351 1.620547 0.208567 - 8 1 0 -2.480873 -0.876870 0.380828 - 9 1 0 -0.908577 -1.365685 -0.239291 - 10 1 0 -1.989053 -0.375933 -1.234699 - 11 1 0 1.796508 -0.390029 1.052549 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0163689 3.8974096 3.4542437 - Leave Link 202 at Thu May 23 11:33:15 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.8007961822 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:33:15 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.48D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:33:15 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:33:15 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999999 0.001233 -0.000565 -0.000815 Ang= 0.18 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.611578834650 - Leave Link 401 at Thu May 23 11:33:16 2019, MaxMem= 671088640 cpu: 8.8 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.672464885622 - DIIS: error= 8.38D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.672464885622 IErMin= 1 ErrMin= 8.38D-04 - ErrMax= 8.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-03 BMatP= 1.13D-03 - IDIUse=3 WtCom= 9.92D-01 WtEn= 8.38D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.822 Goal= None Shift= 0.000 - Gap= 0.849 Goal= None Shift= 0.000 - RMSDP=8.01D-05 MaxDP=1.70D-03 OVMax= 5.64D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -230.672852754707 Delta-E= -0.000387869085 Rises=F Damp=F - DIIS: error= 1.80D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.672852754707 IErMin= 2 ErrMin= 1.80D-04 - ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-05 BMatP= 1.13D-03 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 - Coeff-Com: -0.140D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.140D+00 0.114D+01 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=2.52D-05 MaxDP=6.99D-04 DE=-3.88D-04 OVMax= 2.78D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.672875688113 Delta-E= -0.000022933406 Rises=F Damp=F - DIIS: error= 1.57D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.672875688113 IErMin= 3 ErrMin= 1.57D-04 - ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-05 BMatP= 5.21D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 - Coeff-Com: -0.947D-01 0.584D+00 0.511D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.945D-01 0.583D+00 0.511D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=7.92D-06 MaxDP=3.05D-04 DE=-2.29D-05 OVMax= 8.52D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -230.672882102919 Delta-E= -0.000006414806 Rises=F Damp=F - DIIS: error= 4.41D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.672882102919 IErMin= 4 ErrMin= 4.41D-05 - ErrMax= 4.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-06 BMatP= 3.57D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.117D-01-0.159D+00 0.174D+00 0.973D+00 - Coeff: 0.117D-01-0.159D+00 0.174D+00 0.973D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=5.84D-06 MaxDP=1.81D-04 DE=-6.41D-06 OVMax= 1.09D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.672883793258 Delta-E= -0.000001690338 Rises=F Damp=F - DIIS: error= 1.75D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.672883793258 IErMin= 5 ErrMin= 1.75D-05 - ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-07 BMatP= 3.50D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.894D-02-0.764D-01-0.372D-02 0.194D+00 0.877D+00 - Coeff: 0.894D-02-0.764D-01-0.372D-02 0.194D+00 0.877D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=2.34D-06 MaxDP=8.04D-05 DE=-1.69D-06 OVMax= 5.76D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.672884121365 Delta-E= -0.000000328107 Rises=F Damp=F - DIIS: error= 1.09D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.672884121365 IErMin= 6 ErrMin= 1.09D-05 - ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 2.99D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.131D-02 0.293D-01-0.531D-01-0.252D+00 0.143D+00 0.113D+01 - Coeff: -0.131D-02 0.293D-01-0.531D-01-0.252D+00 0.143D+00 0.113D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=2.28D-06 MaxDP=7.88D-05 DE=-3.28D-07 OVMax= 5.38D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.672884307602 Delta-E= -0.000000186238 Rises=F Damp=F - DIIS: error= 5.83D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.672884307602 IErMin= 7 ErrMin= 5.83D-06 - ErrMax= 5.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-08 BMatP= 1.05D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.340D-02 0.352D-01-0.155D-01-0.142D+00-0.234D+00 0.381D+00 - Coeff-Com: 0.978D+00 - Coeff: -0.340D-02 0.352D-01-0.155D-01-0.142D+00-0.234D+00 0.381D+00 - Coeff: 0.978D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=1.34D-06 MaxDP=4.71D-05 DE=-1.86D-07 OVMax= 3.64D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.672884357416 Delta-E= -0.000000049814 Rises=F Damp=F - DIIS: error= 2.32D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.672884357416 IErMin= 8 ErrMin= 2.32D-06 - ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-09 BMatP= 3.10D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.792D-03 0.460D-02 0.620D-02 0.819D-02-0.919D-01-0.126D+00 - Coeff-Com: 0.297D+00 0.902D+00 - Coeff: -0.792D-03 0.460D-02 0.620D-02 0.819D-02-0.919D-01-0.126D+00 - Coeff: 0.297D+00 0.902D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=4.98D-07 MaxDP=1.73D-05 DE=-4.98D-08 OVMax= 1.17D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.672884364762 Delta-E= -0.000000007346 Rises=F Damp=F - DIIS: error= 8.91D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.672884364762 IErMin= 9 ErrMin= 8.91D-07 - ErrMax= 8.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 6.70D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.545D-03-0.740D-02 0.655D-02 0.385D-01 0.314D-01-0.158D+00 - Coeff-Com: -0.145D+00 0.330D+00 0.903D+00 - Coeff: 0.545D-03-0.740D-02 0.655D-02 0.385D-01 0.314D-01-0.158D+00 - Coeff: -0.145D+00 0.330D+00 0.903D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=2.42D-07 MaxDP=8.94D-06 DE=-7.35D-09 OVMax= 6.39D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.672884366084 Delta-E= -0.000000001322 Rises=F Damp=F - DIIS: error= 3.02D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.672884366084 IErMin=10 ErrMin= 3.02D-07 - ErrMax= 3.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-11 BMatP= 1.39D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.706D-04-0.493D-03-0.278D-03-0.141D-02 0.109D-01 0.962D-02 - Coeff-Com: -0.299D-01-0.926D-01 0.401D-01 0.106D+01 - Coeff: 0.706D-04-0.493D-03-0.278D-03-0.141D-02 0.109D-01 0.962D-02 - Coeff: -0.299D-01-0.926D-01 0.401D-01 0.106D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=4.96D-08 MaxDP=1.68D-06 DE=-1.32D-09 OVMax= 1.14D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.672884366148 Delta-E= -0.000000000064 Rises=F Damp=F - DIIS: error= 8.31D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.672884366148 IErMin=11 ErrMin= 8.31D-08 - ErrMax= 8.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-12 BMatP= 7.99D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.493D-04 0.728D-03-0.667D-03-0.429D-02-0.146D-02 0.171D-01 - Coeff-Com: 0.123D-01-0.551D-01-0.803D-01 0.170D+00 0.941D+00 - Coeff: -0.493D-04 0.728D-03-0.667D-03-0.429D-02-0.146D-02 0.171D-01 - Coeff: 0.123D-01-0.551D-01-0.803D-01 0.170D+00 0.941D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=1.33D-08 MaxDP=3.75D-07 DE=-6.36D-11 OVMax= 2.87D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -230.672884366159 Delta-E= -0.000000000011 Rises=F Damp=F - DIIS: error= 3.15D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.672884366159 IErMin=12 ErrMin= 3.15D-08 - ErrMax= 3.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 7.62D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.128D-04 0.133D-03-0.212D-04-0.399D-03-0.116D-02 0.562D-03 - Coeff-Com: 0.589D-02-0.159D-02-0.883D-02-0.755D-01 0.814D-01 0.100D+01 - Coeff: -0.128D-04 0.133D-03-0.212D-04-0.399D-03-0.116D-02 0.562D-03 - Coeff: 0.589D-02-0.159D-02-0.883D-02-0.755D-01 0.814D-01 0.100D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=4.93D-09 MaxDP=1.35D-07 DE=-1.09D-11 OVMax= 8.07D-07 - - SCF Done: E(UM062X) = -230.672884366 A.U. after 12 cycles - NFock= 12 Conv=0.49D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294687136417D+02 PE=-8.028391094004D+02 EE= 2.118967152103D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:33:34 2019, MaxMem= 671088640 cpu: 122.1 elap: 18.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:33:36 2019, MaxMem= 671088640 cpu: 4.3 elap: 1.8 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:33:36 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:33:39 2019, MaxMem= 671088640 cpu: 69.4 elap: 3.5 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-4.68255683D-01 1.30444220D-01 7.29702046D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000373525 0.000481375 -0.000637069 - 2 8 0.002607943 -0.005734668 0.007447809 - 3 6 -0.007511390 -0.006129713 0.001529861 - 4 6 -0.000220459 0.000050839 0.000389827 - 5 1 0.004244209 0.011835353 -0.008345192 - 6 1 0.000137926 -0.000117004 -0.000342223 - 7 1 0.000060512 0.000068310 0.000033537 - 8 1 -0.000038116 -0.000352839 0.000051041 - 9 1 -0.000112477 -0.000191429 -0.000092145 - 10 1 0.000159767 0.000212001 -0.000379572 - 11 1 0.000298560 -0.000122226 0.000344127 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.011835353 RMS 0.003571718 - Leave Link 716 at Thu May 23 11:33:40 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.022286884 RMS 0.003720342 - Search for a local minimum. - Step number 32 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .44688D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 29 30 31 32 - DE= -2.01D-05 DEPred=-2.36D-05 R= 8.54D-01 - TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 7.7270D-01 3.7279D-01 - Trust test= 8.54D-01 RLast= 1.24D-01 DXMaxT set to 4.59D-01 - ITU= 1 1 1 -1 1 0 1 1 0 1 0 -1 -1 0 0 -1 -1 1 0 -1 - ITU= -1 1 -1 0 -1 1 1 1 1 1 1 0 - Eigenvalues --- -0.00112 0.00008 0.00469 0.02707 0.03642 - Eigenvalues --- 0.04143 0.04787 0.05960 0.09384 0.12005 - Eigenvalues --- 0.13159 0.15055 0.16183 0.17822 0.20981 - Eigenvalues --- 0.24308 0.30123 0.32273 0.33004 0.33426 - Eigenvalues --- 0.35425 0.41586 0.48425 0.572111000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - Eigenvalue 1 is -1.12D-03 should be greater than 0.000000 Eigenvector: - D13 D14 D12 D4 D3 - 1 0.53930 0.52626 0.50292 0.16614 0.15631 - D5 D7 D6 D8 D10 - 1 0.14324 0.14315 0.13333 0.12026 0.11784 - Eigenvalue 2 is 8.42D-05 Eigenvector: - D2 D1 D5 D3 D4 - 1 0.88705 -0.20194 0.18015 0.17274 0.16903 - D12 D8 D11 D6 D7 - 1 -0.10768 0.10391 0.09709 0.09650 0.09279 - Use linear search instead of GDIIS. - RFO step: Lambda=-1.21710578D-03 EMin=-1.12156847D-03 - I= 1 Eig= -1.12D-03 Dot1= -1.58D-04 - I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F - Mixed 1 eigenvectors in step. Raw Step.Grad= 1.58D-04. - RFO eigenvector is Hessian eigenvector with negative curvature. - Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.67D-06. - Skip linear search -- no minimum in search direction. - Iteration 1 RMS(Cart)= 0.11421847 RMS(Int)= 0.03255722 - Iteration 2 RMS(Cart)= 0.06741656 RMS(Int)= 0.00184771 - Iteration 3 RMS(Cart)= 0.00244216 RMS(Int)= 0.00004119 - Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00004116 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004116 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.95D-01 DCOld= 1.00D+10 DXMaxT= 4.59D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62499 0.00046 0.00000 -0.02561 -0.02561 2.59937 - R2 1.82350 -0.00015 0.00000 -0.01070 -0.01070 1.81280 - R3 2.19858 0.00181 0.00000 0.00000 -0.00000 2.19858 - R4 2.83086 -0.00006 0.00000 0.00837 0.00837 2.83924 - R5 2.58636 0.00571 0.00000 0.00000 0.00000 2.58636 - R6 2.05006 0.00038 0.00000 -0.00644 -0.00644 2.04362 - R7 2.05461 -0.00010 0.00000 0.00045 0.00045 2.05507 - R8 2.06777 -0.00011 0.00000 -0.00086 -0.00086 2.06690 - R9 2.05892 -0.00023 0.00000 -0.00173 -0.00173 2.05719 - R10 2.05729 -0.00039 0.00000 0.00540 0.00540 2.06270 - A1 1.79712 -0.00036 0.00000 -0.00594 -0.00594 1.79118 - A2 1.84862 0.00178 0.00000 -0.04597 -0.04597 1.80265 - A3 1.83081 0.00003 0.00000 -0.00834 -0.00843 1.82238 - A4 2.02292 0.00036 0.00000 -0.01701 -0.01709 2.00583 - A5 2.03874 -0.00030 0.00000 0.00479 0.00475 2.04349 - A6 1.73209 0.00011 0.00000 -0.00108 -0.00124 1.73085 - A7 1.81515 -0.00010 0.00000 0.02597 0.02595 1.84110 - A8 1.97346 -0.00007 0.00000 0.00020 0.00014 1.97360 - A9 1.92979 -0.00014 0.00000 -0.00535 -0.00536 1.92442 - A10 1.93267 0.00004 0.00000 -0.02104 -0.02109 1.91157 - A11 1.94795 -0.00003 0.00000 0.00414 0.00411 1.95206 - A12 1.87369 0.00016 0.00000 0.01825 0.01821 1.89190 - A13 1.87791 -0.00000 0.00000 0.00690 0.00691 1.88482 - A14 1.89940 -0.00003 0.00000 -0.00152 -0.00158 1.89782 - A15 2.57727 0.02229 0.00000 0.00000 0.00000 2.57727 - D1 -1.71804 -0.00065 0.00000 0.02857 0.02857 -1.68947 - D2 0.28282 -0.00129 0.00000 0.03444 0.03444 0.31725 - D3 2.96220 0.00035 0.00000 -0.09379 -0.09374 2.86847 - D4 0.88767 0.00021 0.00000 -0.09968 -0.09964 0.78803 - D5 -1.23127 0.00024 0.00000 -0.08595 -0.08592 -1.31719 - D6 1.07205 0.00004 0.00000 -0.08000 -0.08002 0.99204 - D7 -1.00248 -0.00010 0.00000 -0.08589 -0.08592 -1.08840 - D8 -3.12142 -0.00007 0.00000 -0.07215 -0.07221 3.08956 - D9 -1.32230 0.00009 0.00000 -0.06481 -0.06480 -1.38710 - D10 2.88635 -0.00005 0.00000 -0.07071 -0.07071 2.81565 - D11 0.76742 -0.00003 0.00000 -0.05697 -0.05699 0.71042 - D12 -1.39034 -0.00069 0.00000 -0.30175 -0.30174 -1.69208 - D13 0.70556 -0.00025 0.00000 -0.32358 -0.32361 0.38195 - D14 2.74284 -0.00031 0.00000 -0.31576 -0.31574 2.42710 - Item Value Threshold Converged? - Maximum Force 0.001781 0.002500 YES - RMS Force 0.000447 0.001667 YES - Maximum Displacement 0.495368 0.010000 NO - RMS Displacement 0.172084 0.006667 NO - Predicted change in Energy=-3.594666D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:33:40 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.860554 0.926039 -0.184258 - 2 8 0 1.841575 -0.156694 0.663920 - 3 6 0 -0.338994 -0.676054 -0.281087 - 4 6 0 -1.291744 0.314197 0.326413 - 5 1 0 0.778048 -0.601239 0.506188 - 6 1 0 0.094199 -0.372178 -1.224227 - 7 1 0 -0.635638 -1.722193 -0.265594 - 8 1 0 -2.101487 0.539237 -0.373573 - 9 1 0 -0.762492 1.239231 0.548435 - 10 1 0 -1.738045 -0.064246 1.247846 - 11 1 0 2.294124 0.573898 -0.964164 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.375528 0.000000 - 3 C 2.722883 2.432623 0.000000 - 4 C 3.251479 3.186430 1.502460 0.000000 - 5 H 1.995273 1.163438 1.368643 2.270327 0.000000 - 6 H 2.426296 2.581638 1.081439 2.190076 1.874688 - 7 H 3.640154 3.074307 1.087494 2.219872 1.962318 - 8 H 3.985376 4.136235 2.142864 1.093758 3.219688 - 9 H 2.741404 2.956875 2.129736 1.088618 2.400496 - 10 H 3.997686 3.628111 2.160853 1.091532 2.677525 - 11 H 0.959292 1.840985 2.993708 3.819881 2.416892 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.809469 0.000000 - 8 H 2.524940 2.697116 0.000000 - 9 H 2.544187 3.073885 1.770027 0.000000 - 10 H 3.092423 2.500918 1.767847 1.771985 0.000000 - 11 H 2.408810 3.787286 4.435245 3.474699 4.643124 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.53D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.462731 -0.627686 0.241250 - 2 8 0 1.277160 0.488841 -0.540421 - 3 6 0 -0.951206 0.618354 0.426669 - 4 6 0 -1.748460 -0.465186 -0.242445 - 5 1 0 0.159994 0.758904 -0.359882 - 6 1 0 -0.472104 0.326816 1.351318 - 7 1 0 -1.401136 1.607322 0.473035 - 8 1 0 -2.511448 -0.850432 0.440008 - 9 1 0 -1.088007 -1.285584 -0.517831 - 10 1 0 -2.251558 -0.103319 -1.140992 - 11 1 0 1.843120 -0.261957 1.042367 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.8279533 3.6336726 3.3939273 - Leave Link 202 at Thu May 23 11:33:40 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.5118570425 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:33:40 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.38D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:33:40 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:33:40 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999609 -0.021583 -0.013110 0.012012 Ang= -3.20 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.609107989909 - Leave Link 401 at Thu May 23 11:33:41 2019, MaxMem= 671088640 cpu: 9.1 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.644371461059 - DIIS: error= 6.74D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.644371461059 IErMin= 1 ErrMin= 6.74D-03 - ErrMax= 6.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-02 BMatP= 7.56D-02 - IDIUse=3 WtCom= 9.33D-01 WtEn= 6.74D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.818 Goal= None Shift= 0.000 - Gap= 0.845 Goal= None Shift= 0.000 - GapD= 0.818 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=6.07D-04 MaxDP=1.12D-02 OVMax= 4.15D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.669768679537 Delta-E= -0.025397218478 Rises=F Damp=F - DIIS: error= 1.33D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.669768679537 IErMin= 2 ErrMin= 1.33D-03 - ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-03 BMatP= 7.56D-02 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 - Coeff-Com: -0.129D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.127D+00 0.113D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.76D-04 MaxDP=5.21D-03 DE=-2.54D-02 OVMax= 1.72D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.671044407473 Delta-E= -0.001275727936 Rises=F Damp=F - DIIS: error= 1.16D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.671044407473 IErMin= 3 ErrMin= 1.16D-03 - ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 2.89D-03 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 - Coeff-Com: -0.824D-01 0.556D+00 0.526D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.815D-01 0.550D+00 0.531D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=5.87D-05 MaxDP=2.14D-03 DE=-1.28D-03 OVMax= 5.61D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.671337729320 Delta-E= -0.000293321847 Rises=F Damp=F - DIIS: error= 3.06D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.671337729320 IErMin= 4 ErrMin= 3.06D-04 - ErrMax= 3.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 1.74D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 - Coeff-Com: 0.696D-02-0.126D+00 0.207D+00 0.912D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.694D-02-0.126D+00 0.206D+00 0.913D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=3.06D-05 MaxDP=1.01D-03 DE=-2.93D-04 OVMax= 3.09D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.671388786729 Delta-E= -0.000051057409 Rises=F Damp=F - DIIS: error= 8.26D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.671388786729 IErMin= 5 ErrMin= 8.26D-05 - ErrMax= 8.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 1.95D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.751D-02-0.840D-01 0.514D-01 0.370D+00 0.656D+00 - Coeff: 0.751D-02-0.840D-01 0.514D-01 0.370D+00 0.656D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=6.86D-06 MaxDP=1.96D-04 DE=-5.11D-05 OVMax= 6.38D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.671392030856 Delta-E= -0.000003244127 Rises=F Damp=F - DIIS: error= 3.01D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.671392030856 IErMin= 6 ErrMin= 3.01D-05 - ErrMax= 3.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.37D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.561D-03 0.237D-02-0.227D-01-0.642D-01 0.133D+00 0.951D+00 - Coeff: 0.561D-03 0.237D-02-0.227D-01-0.642D-01 0.133D+00 0.951D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=3.62D-06 MaxDP=1.09D-04 DE=-3.24D-06 OVMax= 4.90D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.671392556757 Delta-E= -0.000000525901 Rises=F Damp=F - DIIS: error= 1.40D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.671392556757 IErMin= 7 ErrMin= 1.40D-05 - ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 1.20D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.703D-03 0.112D-01-0.146D-01-0.678D-01-0.521D-01 0.354D+00 - Coeff-Com: 0.770D+00 - Coeff: -0.703D-03 0.112D-01-0.146D-01-0.678D-01-0.521D-01 0.354D+00 - Coeff: 0.770D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=1.35D-06 MaxDP=3.71D-05 DE=-5.26D-07 OVMax= 1.72D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.671392643131 Delta-E= -0.000000086374 Rises=F Damp=F - DIIS: error= 7.96D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.671392643131 IErMin= 8 ErrMin= 7.96D-06 - ErrMax= 7.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-08 BMatP= 2.40D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.244D-03 0.281D-02-0.195D-02-0.104D-01-0.321D-01-0.285D-02 - Coeff-Com: 0.252D+00 0.793D+00 - Coeff: -0.244D-03 0.281D-02-0.195D-02-0.104D-01-0.321D-01-0.285D-02 - Coeff: 0.252D+00 0.793D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=4.52D-07 MaxDP=1.23D-05 DE=-8.64D-08 OVMax= 5.39D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.671392654113 Delta-E= -0.000000010982 Rises=F Damp=F - DIIS: error= 1.47D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.671392654113 IErMin= 9 ErrMin= 1.47D-06 - ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 2.77D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.677D-04-0.124D-02 0.189D-02 0.916D-02 0.432D-03-0.623D-01 - Coeff-Com: -0.640D-01 0.145D+00 0.971D+00 - Coeff: 0.677D-04-0.124D-02 0.189D-02 0.916D-02 0.432D-03-0.623D-01 - Coeff: -0.640D-01 0.145D+00 0.971D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=2.13D-07 MaxDP=6.35D-06 DE=-1.10D-08 OVMax= 2.91D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.671392655873 Delta-E= -0.000000001760 Rises=F Damp=F - DIIS: error= 5.36D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.671392655873 IErMin=10 ErrMin= 5.36D-07 - ErrMax= 5.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-10 BMatP= 2.82D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.259D-04-0.303D-03 0.153D-03 0.966D-03 0.386D-02-0.274D-03 - Coeff-Com: -0.227D-01-0.858D-01-0.670D-02 0.111D+01 - Coeff: 0.259D-04-0.303D-03 0.153D-03 0.966D-03 0.386D-02-0.274D-03 - Coeff: -0.227D-01-0.858D-01-0.670D-02 0.111D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=8.88D-08 MaxDP=3.05D-06 DE=-1.76D-09 OVMax= 1.27D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.671392656190 Delta-E= -0.000000000317 Rises=F Damp=F - DIIS: error= 3.31D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.671392656190 IErMin=11 ErrMin= 3.31D-07 - ErrMax= 3.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-11 BMatP= 3.08D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.173D-04 0.302D-03-0.449D-03-0.206D-02-0.206D-03 0.143D-01 - Coeff-Com: 0.146D-01-0.286D-01-0.197D+00-0.809D-01 0.128D+01 - Coeff: -0.173D-04 0.302D-03-0.449D-03-0.206D-02-0.206D-03 0.143D-01 - Coeff: 0.146D-01-0.286D-01-0.197D+00-0.809D-01 0.128D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=5.60D-08 MaxDP=2.24D-06 DE=-3.17D-10 OVMax= 8.25D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -230.671392656274 Delta-E= -0.000000000084 Rises=F Damp=F - DIIS: error= 7.41D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.671392656274 IErMin=12 ErrMin= 7.41D-08 - ErrMax= 7.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-12 BMatP= 6.06D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.364D-05 0.463D-04-0.251D-04-0.166D-03-0.500D-03 0.372D-03 - Coeff-Com: 0.215D-02 0.776D-02 0.117D-02-0.146D+00 0.157D-01 0.112D+01 - Coeff: -0.364D-05 0.463D-04-0.251D-04-0.166D-03-0.500D-03 0.372D-03 - Coeff: 0.215D-02 0.776D-02 0.117D-02-0.146D+00 0.157D-01 0.112D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=1.77D-08 MaxDP=5.85D-07 DE=-8.41D-11 OVMax= 3.19D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.671392656278 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 3.12D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.671392656278 IErMin=13 ErrMin= 3.12D-08 - ErrMax= 3.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-13 BMatP= 5.79D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.101D-05-0.206D-04 0.378D-04 0.158D-03-0.741D-04-0.128D-02 - Coeff-Com: -0.770D-03 0.456D-02 0.194D-01-0.183D-01-0.118D+00 0.183D+00 - Coeff-Com: 0.931D+00 - Coeff: 0.101D-05-0.206D-04 0.378D-04 0.158D-03-0.741D-04-0.128D-02 - Coeff: -0.770D-03 0.456D-02 0.194D-01-0.183D-01-0.118D+00 0.183D+00 - Coeff: 0.931D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=4.36D-09 MaxDP=1.32D-07 DE=-4.43D-12 OVMax= 9.40D-07 - - SCF Done: E(UM062X) = -230.671392656 A.U. after 13 cycles - NFock= 13 Conv=0.44D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 - = 0.000000000000E+00 - KE= 2.295121731832D+02 PE=-8.022552324923D+02 EE= 2.115598096103D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7600, after 0.7500 - Leave Link 502 at Thu May 23 11:34:00 2019, MaxMem= 671088640 cpu: 152.0 elap: 19.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:34:01 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:34:01 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:34:04 2019, MaxMem= 671088640 cpu: 61.8 elap: 3.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-4.78583009D-01 1.90768272D-01 7.29534387D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002392975 0.012002367 -0.000687061 - 2 8 -0.003321692 -0.010869557 0.011933286 - 3 6 -0.011404097 -0.007562474 0.003061748 - 4 6 0.001652036 -0.003803712 0.001866714 - 5 1 0.006192914 0.005079264 -0.008503299 - 6 1 0.001560462 0.000130914 -0.001268233 - 7 1 -0.000175453 0.000761280 0.001204173 - 8 1 -0.000071170 0.001014650 0.000674960 - 9 1 -0.001452037 0.002230943 -0.000682477 - 10 1 0.001256657 0.001043091 -0.001995687 - 11 1 0.003369406 -0.000026765 -0.005604125 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.012002367 RMS 0.005045759 - Leave Link 716 at Thu May 23 11:34:04 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.026081077 RMS 0.005685547 - Search for a local minimum. - Step number 33 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .38553D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 29 30 31 33 32 - ITU= 0 1 1 1 -1 1 0 1 1 0 1 0 -1 -1 0 0 -1 -1 1 0 - ITU= -1 -1 1 -1 0 -1 1 1 1 1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00004 0.00245 0.00549 0.01729 0.03620 - Eigenvalues --- 0.04565 0.05176 0.06250 0.10273 0.11429 - Eigenvalues --- 0.12991 0.15261 0.16155 0.18116 0.22227 - Eigenvalues --- 0.24758 0.30200 0.32684 0.33117 0.33437 - Eigenvalues --- 0.35650 0.43896 0.51678 0.572141000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-1.01050494D-03 EMin= 3.62397908D-05 - Quartic linear search produced a step of -0.95258. - Iteration 1 RMS(Cart)= 0.14640699 RMS(Int)= 0.05357887 - Iteration 2 RMS(Cart)= 0.06733952 RMS(Int)= 0.01798964 - Iteration 3 RMS(Cart)= 0.04805602 RMS(Int)= 0.00198023 - Iteration 4 RMS(Cart)= 0.00198983 RMS(Int)= 0.00058557 - Iteration 5 RMS(Cart)= 0.00000474 RMS(Int)= 0.00058557 - Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058557 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 8.91D-01 DCOld= 1.00D+10 DXMaxT= 4.59D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.59937 0.01328 0.02440 0.05520 0.07960 2.67897 - R2 1.81280 0.00609 0.01019 0.01876 0.02895 1.84175 - R3 2.19858 0.00342 0.00000 0.00000 0.00000 2.19858 - R4 2.83924 -0.00058 -0.00798 -0.01867 -0.02665 2.81259 - R5 2.58636 0.00581 -0.00000 0.00000 -0.00000 2.58636 - R6 2.04362 0.00177 0.00613 -0.00150 0.00463 2.04825 - R7 2.05507 -0.00067 -0.00043 -0.01202 -0.01246 2.04261 - R8 2.06690 -0.00015 0.00082 -0.00889 -0.00807 2.05884 - R9 2.05719 0.00107 0.00165 0.00236 0.00401 2.06120 - R10 2.06270 -0.00259 -0.00515 -0.01178 -0.01693 2.04577 - A1 1.79118 0.00388 0.00566 -0.02016 -0.01450 1.77667 - A2 1.80265 0.01582 0.04379 0.12040 0.16420 1.96684 - A3 1.82238 -0.00050 0.00803 -0.06247 -0.05360 1.76878 - A4 2.00583 0.00019 0.01628 0.01140 0.02724 2.03307 - A5 2.04349 0.00003 -0.00453 0.05185 0.04671 2.09020 - A6 1.73085 0.00017 0.00118 0.01020 0.01214 1.74299 - A7 1.84110 -0.00029 -0.02472 0.01501 -0.00874 1.83236 - A8 1.97360 0.00027 -0.00013 -0.03696 -0.03790 1.93570 - A9 1.92442 0.00101 0.00511 0.01123 0.01655 1.94097 - A10 1.91157 0.00239 0.02009 0.03071 0.04971 1.96129 - A11 1.95206 -0.00036 -0.00392 0.01955 0.01449 1.96655 - A12 1.89190 -0.00216 -0.01735 -0.06018 -0.07726 1.81464 - A13 1.88482 -0.00038 -0.00658 -0.03283 -0.03928 1.84554 - A14 1.89782 -0.00063 0.00151 0.02827 0.02773 1.92555 - A15 2.57727 0.02608 -0.00000 0.00000 -0.00000 2.57727 - D1 -1.68947 -0.00165 -0.02721 -0.16231 -0.18952 -1.87899 - D2 0.31725 0.00415 -0.03281 -0.48172 -0.51452 -0.19727 - D3 2.86847 0.00038 0.08929 -0.00931 0.08002 2.94849 - D4 0.78803 0.00093 0.09491 0.03872 0.13429 0.92233 - D5 -1.31719 0.00035 0.08185 -0.03028 0.05112 -1.26607 - D6 0.99204 0.00039 0.07622 0.00943 0.08598 1.07802 - D7 -1.08840 0.00095 0.08185 0.05746 0.14025 -0.94815 - D8 3.08956 0.00036 0.06878 -0.01153 0.05708 -3.13655 - D9 -1.38710 -0.00032 0.06173 -0.00623 0.05501 -1.33209 - D10 2.81565 0.00023 0.06735 0.04181 0.10928 2.92493 - D11 0.71042 -0.00035 0.05429 -0.02719 0.02611 0.73653 - D12 -1.69208 0.00160 0.28743 -0.04042 0.24735 -1.44473 - D13 0.38195 0.00170 0.30826 -0.04454 0.26377 0.64573 - D14 2.42710 0.00197 0.30076 -0.07583 0.22455 2.65165 - Item Value Threshold Converged? - Maximum Force 0.015820 0.002500 NO - RMS Force 0.003855 0.001667 NO - Maximum Displacement 0.891469 0.010000 NO - RMS Displacement 0.205534 0.006667 NO - Predicted change in Energy=-6.592004D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:34:04 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.008609 0.951996 -0.343620 - 2 8 0 1.697964 0.000652 0.660463 - 3 6 0 -0.419494 -0.688389 -0.318948 - 4 6 0 -1.322023 0.275422 0.367869 - 5 1 0 0.715286 -0.581366 0.438681 - 6 1 0 -0.028947 -0.382432 -1.282626 - 7 1 0 -0.658690 -1.742491 -0.316705 - 8 1 0 -2.218637 0.464456 -0.221483 - 9 1 0 -0.868416 1.260928 0.480695 - 10 1 0 -1.671423 -0.089565 1.325297 - 11 1 0 2.765869 0.530789 -0.789722 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.417652 0.000000 - 3 C 2.930385 2.432623 0.000000 - 4 C 3.472330 3.046544 1.488357 0.000000 - 5 H 2.153109 1.163438 1.368643 2.211273 0.000000 - 6 H 2.610377 2.627655 1.083887 2.197488 1.885830 - 7 H 3.791500 3.089858 1.080903 2.231732 1.951059 - 8 H 4.257020 4.041374 2.139034 1.089489 3.183939 - 9 H 3.008688 2.864772 2.154250 1.090739 2.429799 - 10 H 4.172861 3.435537 2.151618 1.082573 2.593133 - 11 H 0.974611 1.877366 3.443046 4.256300 2.636428 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.783070 0.000000 - 8 H 2.576429 2.704278 0.000000 - 9 H 2.552379 3.114539 1.717707 0.000000 - 10 H 3.095927 2.540466 1.731737 1.783817 0.000000 - 11 H 2.981263 4.137530 5.017230 3.918557 4.954564 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 3.26D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.669479 -0.440766 0.401990 - 2 8 0 1.121694 0.260119 -0.701835 - 3 6 0 -1.035692 0.684069 0.339128 - 4 6 0 -1.762206 -0.531085 -0.119986 - 5 1 0 0.055601 0.673389 -0.486794 - 6 1 0 -0.541103 0.616930 1.301253 - 7 1 0 -1.480864 1.659378 0.201486 - 8 1 0 -2.570175 -0.789139 0.563813 - 9 1 0 -1.127128 -1.417861 -0.123822 - 10 1 0 -2.228027 -0.397967 -1.088105 - 11 1 0 2.349709 0.182536 0.716073 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.1894856 3.3442148 3.2526484 - Leave Link 202 at Thu May 23 11:34:04 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 128.2562125975 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:34:04 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.79D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:34:04 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:34:04 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.993463 0.110073 -0.028994 -0.008638 Ang= 13.11 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.990612 0.134013 -0.017637 -0.020435 Ang= 15.71 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 4.74D-02 - Max alpha theta= 5.837 degrees. - Max beta theta= 5.845 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7601 S= 0.5050 - Leave Link 401 at Thu May 23 11:34:05 2019, MaxMem= 671088640 cpu: 10.3 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.556371240585 - DIIS: error= 1.50D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.556371240585 IErMin= 1 ErrMin= 1.50D-02 - ErrMax= 1.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-01 BMatP= 2.97D-01 - IDIUse=3 WtCom= 8.50D-01 WtEn= 1.50D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.825 Goal= None Shift= 0.000 - Gap= 19.822 Goal= None Shift= 0.000 - GapD= 19.822 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=1.24D-03 MaxDP=3.61D-02 OVMax= 9.44D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.659427824811 Delta-E= -0.103056584226 Rises=F Damp=F - DIIS: error= 3.52D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.659427824811 IErMin= 2 ErrMin= 3.52D-03 - ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-02 BMatP= 2.97D-01 - IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02 - Coeff-Com: -0.678D-01 0.107D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.654D-01 0.107D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.31D-04 MaxDP=1.21D-02 DE=-1.03D-01 OVMax= 4.76D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.665319089403 Delta-E= -0.005891264591 Rises=F Damp=F - DIIS: error= 2.89D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.665319089403 IErMin= 3 ErrMin= 2.89D-03 - ErrMax= 2.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-02 BMatP= 2.01D-02 - IDIUse=3 WtCom= 9.71D-01 WtEn= 2.89D-02 - Coeff-Com: -0.874D-01 0.525D+00 0.563D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.848D-01 0.510D+00 0.575D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.281 Goal= None Shift= 0.000 - RMSDP=1.90D-04 MaxDP=6.57D-03 DE=-5.89D-03 OVMax= 2.42D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -230.668181121119 Delta-E= -0.002862031716 Rises=F Damp=F - DIIS: error= 6.67D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.668181121119 IErMin= 4 ErrMin= 6.67D-04 - ErrMax= 6.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-03 BMatP= 1.50D-02 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.67D-03 - Coeff-Com: -0.120D-01-0.897D-02 0.175D+00 0.846D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.119D-01-0.891D-02 0.174D+00 0.847D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.281 Goal= None Shift= 0.000 - RMSDP=7.99D-05 MaxDP=2.59D-03 DE=-2.86D-03 OVMax= 1.25D-02 - - Cycle 5 Pass 1 IDiag 1: - E= -230.668506912435 Delta-E= -0.000325791316 Rises=F Damp=F - DIIS: error= 5.43D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.668506912435 IErMin= 5 ErrMin= 5.43D-04 - ErrMax= 5.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-04 BMatP= 1.07D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.43D-03 - Coeff-Com: 0.911D-02-0.104D+00-0.485D-02 0.487D+00 0.612D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.906D-02-0.103D+00-0.483D-02 0.485D+00 0.614D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.281 Goal= None Shift= 0.000 - RMSDP=3.83D-05 MaxDP=1.51D-03 DE=-3.26D-04 OVMax= 6.89D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.668621366554 Delta-E= -0.000114454119 Rises=F Damp=F - DIIS: error= 1.65D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.668621366554 IErMin= 6 ErrMin= 1.65D-04 - ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-05 BMatP= 4.03D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 - Coeff-Com: 0.367D-02-0.209D-01-0.317D-01-0.222D-01 0.172D+00 0.899D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.367D-02-0.208D-01-0.317D-01-0.222D-01 0.172D+00 0.899D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=2.46D-05 MaxDP=7.86D-04 DE=-1.14D-04 OVMax= 6.33D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.668651398353 Delta-E= -0.000030031799 Rises=F Damp=F - DIIS: error= 1.07D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.668651398353 IErMin= 7 ErrMin= 1.07D-04 - ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 3.56D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 - Coeff-Com: -0.135D-02 0.233D-01-0.820D-02-0.155D+00-0.124D+00 0.341D+00 - Coeff-Com: 0.925D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.135D-02 0.233D-01-0.819D-02-0.155D+00-0.123D+00 0.340D+00 - Coeff: 0.925D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=1.82D-05 MaxDP=5.78D-04 DE=-3.00D-05 OVMax= 4.54D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.668665309290 Delta-E= -0.000013910937 Rises=F Damp=F - DIIS: error= 6.81D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.668665309290 IErMin= 8 ErrMin= 6.81D-05 - ErrMax= 6.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-06 BMatP= 1.16D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.127D-02 0.909D-02 0.105D-01-0.127D-01-0.717D-01-0.194D+00 - Coeff-Com: 0.233D-01 0.124D+01 - Coeff: -0.127D-02 0.909D-02 0.105D-01-0.127D-01-0.717D-01-0.194D+00 - Coeff: 0.233D-01 0.124D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.33D-05 MaxDP=4.67D-04 DE=-1.39D-05 OVMax= 3.59D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.668670094653 Delta-E= -0.000004785364 Rises=F Damp=F - DIIS: error= 2.33D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.668670094653 IErMin= 9 ErrMin= 2.33D-05 - ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-07 BMatP= 2.16D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.345D-03-0.601D-02 0.259D-02 0.372D-01 0.335D-01-0.787D-01 - Coeff-Com: -0.239D+00 0.606D-02 0.124D+01 - Coeff: 0.345D-03-0.601D-02 0.259D-02 0.372D-01 0.335D-01-0.787D-01 - Coeff: -0.239D+00 0.606D-02 0.124D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=6.38D-06 MaxDP=2.25D-04 DE=-4.79D-06 OVMax= 1.65D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.668670909695 Delta-E= -0.000000815041 Rises=F Damp=F - DIIS: error= 6.61D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.668670909695 IErMin=10 ErrMin= 6.61D-06 - ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 3.77D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.122D-03-0.965D-03-0.145D-02 0.441D-03 0.791D-02 0.193D-01 - Coeff-Com: 0.885D-02-0.133D+00-0.791D-01 0.118D+01 - Coeff: 0.122D-03-0.965D-03-0.145D-02 0.441D-03 0.791D-02 0.193D-01 - Coeff: 0.885D-02-0.133D+00-0.791D-01 0.118D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.60D-06 MaxDP=5.40D-05 DE=-8.15D-07 OVMax= 3.94D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.668670959835 Delta-E= -0.000000050141 Rises=F Damp=F - DIIS: error= 1.77D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.668670959835 IErMin=11 ErrMin= 1.77D-06 - ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 3.11D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.195D-04 0.484D-03-0.330D-03-0.351D-02-0.233D-02 0.933D-02 - Coeff-Com: 0.261D-01-0.176D-01-0.143D+00 0.191D+00 0.940D+00 - Coeff: -0.195D-04 0.484D-03-0.330D-03-0.351D-02-0.233D-02 0.933D-02 - Coeff: 0.261D-01-0.176D-01-0.143D+00 0.191D+00 0.940D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.99D-07 MaxDP=8.24D-06 DE=-5.01D-08 OVMax= 5.24D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.668670962259 Delta-E= -0.000000002424 Rises=F Damp=F - DIIS: error= 5.81D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.668670962259 IErMin=12 ErrMin= 5.81D-07 - ErrMax= 5.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-10 BMatP= 3.22D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.141D-04 0.184D-03 0.805D-04-0.750D-03-0.127D-02 0.404D-03 - Coeff-Com: 0.505D-02 0.705D-02-0.247D-01-0.567D-01 0.212D+00 0.858D+00 - Coeff: -0.141D-04 0.184D-03 0.805D-04-0.750D-03-0.127D-02 0.404D-03 - Coeff: 0.505D-02 0.705D-02-0.247D-01-0.567D-01 0.212D+00 0.858D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=7.28D-08 MaxDP=2.38D-06 DE=-2.42D-09 OVMax= 1.13D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.668670962516 Delta-E= -0.000000000257 Rises=F Damp=F - DIIS: error= 2.60D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.668670962516 IErMin=13 ErrMin= 2.60D-07 - ErrMax= 2.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-11 BMatP= 4.43D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.173D-06-0.345D-04 0.589D-04 0.346D-03 0.445D-04-0.128D-02 - Coeff-Com: -0.259D-02 0.411D-02 0.156D-01-0.412D-01-0.988D-01 0.184D+00 - Coeff-Com: 0.940D+00 - Coeff: 0.173D-06-0.345D-04 0.589D-04 0.346D-03 0.445D-04-0.128D-02 - Coeff: -0.259D-02 0.411D-02 0.156D-01-0.412D-01-0.988D-01 0.184D+00 - Coeff: 0.940D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.90D-08 MaxDP=1.32D-06 DE=-2.57D-10 OVMax= 4.94D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.668670962592 Delta-E= -0.000000000076 Rises=F Damp=F - DIIS: error= 1.35D-07 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.668670962592 IErMin=14 ErrMin= 1.35D-07 - ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-11 BMatP= 9.47D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.372D-05-0.483D-04-0.311D-04 0.200D-03 0.350D-03-0.140D-03 - Coeff-Com: -0.123D-02-0.180D-02 0.585D-02 0.166D-01-0.538D-01-0.233D+00 - Coeff-Com: -0.331D-01 0.130D+01 - Coeff: 0.372D-05-0.483D-04-0.311D-04 0.200D-03 0.350D-03-0.140D-03 - Coeff: -0.123D-02-0.180D-02 0.585D-02 0.166D-01-0.538D-01-0.233D+00 - Coeff: -0.331D-01 0.130D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.04D-08 MaxDP=8.62D-07 DE=-7.59D-11 OVMax= 4.23D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.668670962623 Delta-E= -0.000000000031 Rises=F Damp=F - DIIS: error= 4.50D-08 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -230.668670962623 IErMin=15 ErrMin= 4.50D-08 - ErrMax= 4.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-12 BMatP= 2.19D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.146D-07 0.608D-05-0.110D-04-0.447D-04-0.244D-05 0.239D-03 - Coeff-Com: 0.365D-03-0.823D-03-0.264D-02 0.856D-02 0.196D-01-0.348D-01 - Coeff-Com: -0.182D+00-0.165D-01 0.121D+01 - Coeff: -0.146D-07 0.608D-05-0.110D-04-0.447D-04-0.244D-05 0.239D-03 - Coeff: 0.365D-03-0.823D-03-0.264D-02 0.856D-02 0.196D-01-0.348D-01 - Coeff: -0.182D+00-0.165D-01 0.121D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.19D-08 MaxDP=3.56D-07 DE=-3.12D-11 OVMax= 1.69D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.668670962629 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 1.28D-08 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -230.668670962629 IErMin=16 ErrMin= 1.28D-08 - ErrMax= 1.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 2.62D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.247D-06 0.320D-05 0.279D-05-0.147D-04-0.323D-04 0.217D-04 - Coeff-Com: 0.964D-04 0.131D-03-0.443D-03-0.150D-02 0.370D-02 0.181D-01 - Coeff-Com: 0.151D-02-0.101D+00 0.382D-01 0.104D+01 - Coeff: -0.247D-06 0.320D-05 0.279D-05-0.147D-04-0.323D-04 0.217D-04 - Coeff: 0.964D-04 0.131D-03-0.443D-03-0.150D-02 0.370D-02 0.181D-01 - Coeff: 0.151D-02-0.101D+00 0.382D-01 0.104D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.92D-09 MaxDP=6.13D-08 DE=-5.57D-12 OVMax= 2.79D-07 - - SCF Done: E(UM062X) = -230.668670963 A.U. after 16 cycles - NFock= 16 Conv=0.19D-08 -V/T= 2.0054 - = 0.0000 = 0.0000 = 0.5000 = 0.7604 S= 0.5052 - = 0.000000000000E+00 - KE= 2.294302330543D+02 PE=-7.978082385585D+02 EE= 2.094531219440D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7604, after 0.7501 - Leave Link 502 at Thu May 23 11:34:25 2019, MaxMem= 671088640 cpu: 146.8 elap: 20.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:34:26 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:34:26 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:34:29 2019, MaxMem= 671088640 cpu: 57.7 elap: 2.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-2.84980219D-01 4.55656439D-01 5.02324046D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.003852404 -0.017578966 0.005272059 - 2 8 0.013026850 0.004800044 0.007845310 - 3 6 0.000579997 -0.003577374 -0.003031271 - 4 6 -0.008330808 0.005823994 -0.003178185 - 5 1 0.007551280 0.013977954 -0.019111330 - 6 1 0.001293886 0.002959626 0.000512687 - 7 1 -0.004028758 -0.002936243 0.004569033 - 8 1 -0.003841559 -0.002505678 -0.004144405 - 9 1 0.003854572 -0.003316857 0.002682446 - 10 1 0.002405059 -0.000113532 0.004823070 - 11 1 -0.008658116 0.002467033 0.003760583 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.019111330 RMS 0.006987605 - Leave Link 716 at Thu May 23 11:34:29 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.025961051 RMS 0.006651219 - Search for a local minimum. - Step number 34 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .62027D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Iteration 1 RMS(Cart)= 0.16878190 RMS(Int)= 0.05651035 - Iteration 2 RMS(Cart)= 0.07404942 RMS(Int)= 0.02073481 - Iteration 3 RMS(Cart)= 0.06078556 RMS(Int)= 0.00272327 - Iteration 4 RMS(Cart)= 0.00298878 RMS(Int)= 0.00000296 - Iteration 5 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000000 - Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - Update second derivatives using D2CorX and points 29 30 31 34 33 - 32 - DE= 1.49D-03 DEPred=-6.59D-04 R=-2.26D+00 - Trust test=-2.26D+00 RLast= 6.00D-01 DXMaxT set to 2.30D-01 - ITU= -1 0 1 1 1 -1 1 0 1 1 0 1 0 -1 -1 0 0 -1 -1 1 - ITU= 0 -1 -1 1 -1 0 -1 1 1 1 1 1 1 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.95258. - Iteration 1 RMS(Cart)= 0.10916924 RMS(Int)= 0.02862658 - Iteration 2 RMS(Cart)= 0.05827680 RMS(Int)= 0.00148815 - Iteration 3 RMS(Cart)= 0.00183808 RMS(Int)= 0.00024865 - Iteration 4 RMS(Cart)= 0.00000162 RMS(Int)= 0.00024865 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024865 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.32D-01 DCOld= 1.00D+10 DXMaxT= 2.30D-01 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.59937 0.01328 0.02440 0.00000 0.10400 2.70337 - R2 1.81280 0.00609 0.01019 0.00000 0.03914 1.85194 - R3 2.19858 0.00342 0.00000 0.00000 -0.00000 2.19858 - R4 2.83924 -0.00058 -0.00798 0.00000 -0.03463 2.80461 - R5 2.58636 0.00581 -0.00000 0.00000 -0.00000 2.58636 - R6 2.04362 0.00177 0.00613 0.00000 0.01076 2.05438 - R7 2.05507 -0.00067 -0.00043 0.00000 -0.01289 2.04218 - R8 2.06690 -0.00015 0.00082 0.00000 -0.00724 2.05966 - R9 2.05719 0.00107 0.00165 0.00000 0.00565 2.06284 - R10 2.06270 -0.00259 -0.00515 0.00000 -0.02208 2.04062 - A1 1.79118 0.00388 0.00566 0.00000 -0.00884 1.78233 - A2 1.80265 0.01582 0.04379 0.00000 0.20799 2.01063 - A3 1.82238 -0.00050 0.00803 0.00000 -0.04547 1.77691 - A4 2.00583 0.00019 0.01628 0.00000 0.04336 2.04919 - A5 2.04349 0.00003 -0.00453 0.00000 0.04153 2.08503 - A6 1.73085 0.00017 0.00118 0.00000 0.01372 1.74457 - A7 1.84110 -0.00029 -0.02472 0.00000 -0.03355 1.80755 - A8 1.97360 0.00027 -0.00013 0.00000 -0.03847 1.93513 - A9 1.92442 0.00101 0.00511 0.00000 0.02172 1.94614 - A10 1.91157 0.00239 0.02009 0.00000 0.06936 1.98094 - A11 1.95206 -0.00036 -0.00392 0.00000 0.01014 1.96220 - A12 1.89190 -0.00216 -0.01735 0.00000 -0.09457 1.79734 - A13 1.88482 -0.00038 -0.00658 0.00000 -0.04579 1.83903 - A14 1.89782 -0.00063 0.00151 0.00000 0.02846 1.92628 - A15 2.57727 0.02608 -0.00000 0.00000 0.00000 2.57727 - D1 -1.68947 -0.00165 -0.02721 0.00000 -0.21673 -1.90621 - D2 0.31725 0.00415 -0.03281 0.00000 -0.54733 -0.23008 - D3 2.86847 0.00038 0.08929 0.00000 0.16923 3.03770 - D4 0.78803 0.00093 0.09491 0.00000 0.22931 1.01734 - D5 -1.31719 0.00035 0.08185 0.00000 0.13266 -1.18453 - D6 0.99204 0.00039 0.07622 0.00000 0.16240 1.15444 - D7 -1.08840 0.00095 0.08185 0.00000 0.22248 -0.86592 - D8 -3.19362 0.00036 0.06878 0.00000 0.12584 -3.06779 - D9 -1.38710 -0.00032 0.06173 0.00000 0.11666 -1.27044 - D10 2.81565 0.00023 0.06735 0.00000 0.17675 2.99239 - D11 0.71042 -0.00035 0.05429 0.00000 0.08010 0.79052 - D12 -1.69208 0.00160 0.28743 0.00000 0.53513 -1.15695 - D13 0.38195 0.00170 0.30826 0.00000 0.57197 0.95393 - D14 2.42710 0.00197 0.30076 0.00000 0.52503 2.95213 - Item Value Threshold Converged? - Maximum Force 0.025961 0.002500 NO - RMS Force 0.006203 0.001667 NO - Maximum Displacement 0.432152 0.010000 NO - RMS Displacement 0.162648 0.006667 NO - Predicted change in Energy=-3.922829D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:34:29 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.932243 1.038514 -0.171628 - 2 8 0 1.678466 -0.119285 0.629379 - 3 6 0 -0.458511 -0.750010 -0.346925 - 4 6 0 -1.247326 0.302701 0.340265 - 5 1 0 0.719909 -0.715733 0.348298 - 6 1 0 -0.093344 -0.529247 -1.346811 - 7 1 0 -0.768593 -1.782337 -0.269423 - 8 1 0 -2.197319 0.482565 -0.162822 - 9 1 0 -0.770893 1.284699 0.322875 - 10 1 0 -1.506678 0.028658 1.352051 - 11 1 0 2.712147 0.759474 -0.695359 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.430564 0.000000 - 3 C 2.990861 2.432623 0.000000 - 4 C 3.303500 2.970171 1.484137 0.000000 - 5 H 2.194871 1.163438 1.368643 2.215239 0.000000 - 6 H 2.818143 2.685648 1.087131 2.206816 1.889326 - 7 H 3.906569 3.092198 1.080674 2.224475 1.932580 - 8 H 4.166826 4.001439 2.139297 1.089924 3.194899 - 9 H 2.759000 2.839802 2.164776 1.091609 2.494968 - 10 H 3.894558 3.269446 2.142778 1.079849 2.553297 - 11 H 0.980004 1.896218 3.528883 4.118080 2.689696 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.785206 0.000000 - 8 H 2.617691 2.680001 0.000000 - 9 H 2.556819 3.123705 1.707048 0.000000 - 10 H 3.097196 2.540403 1.725647 1.782757 0.000000 - 11 H 3.155308 4.331025 4.946022 3.666637 4.745994 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.17D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.627218 -0.532353 0.307893 - 2 8 0 1.109906 0.449984 -0.594281 - 3 6 0 -1.108751 0.673809 0.377890 - 4 6 0 -1.639419 -0.594863 -0.180253 - 5 1 0 0.041881 0.838123 -0.344765 - 6 1 0 -0.696607 0.644494 1.383440 - 7 1 0 -1.647690 1.595216 0.209332 - 8 1 0 -2.519796 -0.934106 0.365445 - 9 1 0 -0.950467 -1.435787 -0.081247 - 10 1 0 -1.960855 -0.491086 -1.205915 - 11 1 0 2.325568 -0.031582 0.779001 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.3466850 3.5615682 3.3029027 - Leave Link 202 at Thu May 23 11:34:29 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 128.5138975635 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:34:29 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.73D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:34:29 2019, MaxMem= 671088640 cpu: 3.8 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:34:29 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.998235 0.050548 -0.016074 -0.026702 Ang= 6.81 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.998125 -0.058364 0.010312 -0.015276 Ang= -7.02 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 4.74D-02 - Max alpha theta= 12.868 degrees. - Max beta theta= 13.691 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 - Leave Link 401 at Thu May 23 11:34:29 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.609564090302 - DIIS: error= 9.73D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.609564090302 IErMin= 1 ErrMin= 9.73D-03 - ErrMax= 9.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-01 BMatP= 1.59D-01 - IDIUse=3 WtCom= 9.03D-01 WtEn= 9.73D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.790 Goal= None Shift= 0.000 - Gap= 19.769 Goal= None Shift= 0.000 - GapD= 19.769 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=9.08D-04 MaxDP=2.80D-02 OVMax= 7.40D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.661854910748 Delta-E= -0.052290820446 Rises=F Damp=F - DIIS: error= 2.27D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.661854910748 IErMin= 2 ErrMin= 2.27D-03 - ErrMax= 2.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-03 BMatP= 1.59D-01 - IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02 - Coeff-Com: -0.631D-01 0.106D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.617D-01 0.106D+01 - Gap= 0.350 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=3.11D-04 MaxDP=1.02D-02 DE=-5.23D-02 OVMax= 3.27D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.665046324566 Delta-E= -0.003191413818 Rises=F Damp=F - DIIS: error= 1.95D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.665046324566 IErMin= 3 ErrMin= 1.95D-03 - ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-03 BMatP= 9.70D-03 - IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02 - Coeff-Com: -0.814D-01 0.502D+00 0.579D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.798D-01 0.492D+00 0.587D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.31D-04 MaxDP=4.08D-03 DE=-3.19D-03 OVMax= 1.95D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -230.666393291676 Delta-E= -0.001346967111 Rises=F Damp=F - DIIS: error= 4.52D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.666393291676 IErMin= 4 ErrMin= 4.52D-04 - ErrMax= 4.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-04 BMatP= 6.59D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.52D-03 - Coeff-Com: 0.668D-05-0.894D-01 0.111D+00 0.979D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.665D-05-0.890D-01 0.110D+00 0.979D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=6.70D-05 MaxDP=2.15D-03 DE=-1.35D-03 OVMax= 1.04D-02 - - Cycle 5 Pass 1 IDiag 1: - E= -230.666600196142 Delta-E= -0.000206904466 Rises=F Damp=F - DIIS: error= 3.13D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.666600196142 IErMin= 5 ErrMin= 3.13D-04 - ErrMax= 3.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 4.07D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 - Coeff-Com: 0.938D-02-0.995D-01-0.215D-01 0.443D+00 0.668D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.935D-02-0.992D-01-0.215D-01 0.442D+00 0.669D+00 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.75D-05 MaxDP=1.30D-03 DE=-2.07D-04 OVMax= 6.58D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.666650320398 Delta-E= -0.000050124256 Rises=F Damp=F - DIIS: error= 1.57D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.666650320398 IErMin= 6 ErrMin= 1.57D-04 - ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-05 BMatP= 1.06D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 - Coeff-Com: 0.312D-02-0.137D-01-0.379D-01-0.832D-01 0.302D+00 0.830D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.312D-02-0.137D-01-0.379D-01-0.831D-01 0.302D+00 0.830D+00 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.16D-05 MaxDP=7.05D-04 DE=-5.01D-05 OVMax= 5.57D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.666673243560 Delta-E= -0.000022923162 Rises=F Damp=F - DIIS: error= 9.52D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.666673243560 IErMin= 7 ErrMin= 9.52D-05 - ErrMax= 9.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-06 BMatP= 2.89D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.179D-02 0.290D-01-0.847D-02-0.206D+00-0.818D-01 0.412D+00 - Coeff-Com: 0.857D+00 - Coeff: -0.179D-02 0.290D-01-0.847D-02-0.206D+00-0.818D-01 0.412D+00 - Coeff: 0.857D+00 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.63D-05 MaxDP=6.80D-04 DE=-2.29D-05 OVMax= 4.27D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.666683936202 Delta-E= -0.000010692642 Rises=F Damp=F - DIIS: error= 5.89D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.666683936202 IErMin= 8 ErrMin= 5.89D-05 - ErrMax= 5.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 9.57D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.153D-02 0.113D-01 0.144D-01-0.182D-01-0.116D+00-0.187D+00 - Coeff-Com: 0.718D-01 0.122D+01 - Coeff: -0.153D-02 0.113D-01 0.144D-01-0.182D-01-0.116D+00-0.187D+00 - Coeff: 0.718D-01 0.122D+01 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.25D-05 MaxDP=4.31D-04 DE=-1.07D-05 OVMax= 3.40D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.666687569580 Delta-E= -0.000003633378 Rises=F Damp=F - DIIS: error= 1.98D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.666687569580 IErMin= 9 ErrMin= 1.98D-05 - ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 1.65D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.393D-03-0.713D-02 0.329D-02 0.485D-01 0.228D-01-0.104D+00 - Coeff-Com: -0.199D+00 0.554D-01 0.118D+01 - Coeff: 0.393D-03-0.713D-02 0.329D-02 0.485D-01 0.228D-01-0.104D+00 - Coeff: -0.199D+00 0.554D-01 0.118D+01 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=4.83D-06 MaxDP=1.60D-04 DE=-3.63D-06 OVMax= 1.21D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.666688026736 Delta-E= -0.000000457156 Rises=F Damp=F - DIIS: error= 4.84D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.666688026736 IErMin=10 ErrMin= 4.84D-06 - ErrMax= 4.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 2.46D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.171D-03-0.173D-02-0.146D-02 0.585D-02 0.108D-01 0.600D-02 - Coeff-Com: -0.137D-01-0.103D+00 0.195D-01 0.108D+01 - Coeff: 0.171D-03-0.173D-02-0.146D-02 0.585D-02 0.108D-01 0.600D-02 - Coeff: -0.137D-01-0.103D+00 0.195D-01 0.108D+01 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.13D-06 MaxDP=3.45D-05 DE=-4.57D-07 OVMax= 2.60D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.666688055136 Delta-E= -0.000000028401 Rises=F Damp=F - DIIS: error= 1.91D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.666688055136 IErMin=11 ErrMin= 1.91D-06 - ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 2.06D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.272D-04 0.637D-03-0.425D-03-0.455D-02-0.235D-02 0.104D-01 - Coeff-Com: 0.245D-01-0.127D-01-0.154D+00 0.155D+00 0.983D+00 - Coeff: -0.272D-04 0.637D-03-0.425D-03-0.455D-02-0.235D-02 0.104D-01 - Coeff: 0.245D-01-0.127D-01-0.154D+00 0.155D+00 0.983D+00 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=3.04D-07 MaxDP=8.64D-06 DE=-2.84D-08 OVMax= 4.88D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.666688058009 Delta-E= -0.000000002873 Rises=F Damp=F - DIIS: error= 7.94D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.666688058009 IErMin=12 ErrMin= 7.94D-07 - ErrMax= 7.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-10 BMatP= 3.12D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.237D-04 0.303D-03 0.131D-03-0.134D-02-0.189D-02 0.110D-02 - Coeff-Com: 0.623D-02 0.102D-01-0.319D-01-0.948D-01 0.174D+00 0.938D+00 - Coeff: -0.237D-04 0.303D-03 0.131D-03-0.134D-02-0.189D-02 0.110D-02 - Coeff: 0.623D-02 0.102D-01-0.319D-01-0.948D-01 0.174D+00 0.938D+00 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.08D-07 MaxDP=3.91D-06 DE=-2.87D-09 OVMax= 1.64D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.666688058535 Delta-E= -0.000000000526 Rises=F Damp=F - DIIS: error= 4.06D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.666688058535 IErMin=13 ErrMin= 4.06D-07 - ErrMax= 4.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 5.97D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.375D-05-0.117D-03 0.107D-03 0.949D-03 0.199D-03-0.225D-02 - Coeff-Com: -0.511D-02 0.461D-02 0.333D-01-0.538D-01-0.226D+00 0.172D+00 - Coeff-Com: 0.108D+01 - Coeff: 0.375D-05-0.117D-03 0.107D-03 0.949D-03 0.199D-03-0.225D-02 - Coeff: -0.511D-02 0.461D-02 0.333D-01-0.538D-01-0.226D+00 0.172D+00 - Coeff: 0.108D+01 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=7.35D-08 MaxDP=2.71D-06 DE=-5.26D-10 OVMax= 1.04D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.666688058719 Delta-E= -0.000000000184 Rises=F Damp=F - DIIS: error= 1.73D-07 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.666688058719 IErMin=14 ErrMin= 1.73D-07 - ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 1.69D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.632D-05-0.810D-04-0.549D-04 0.392D-03 0.481D-03-0.308D-03 - Coeff-Com: -0.176D-02-0.263D-02 0.880D-02 0.264D-01-0.444D-01-0.236D+00 - Coeff-Com: -0.191D-01 0.127D+01 - Coeff: 0.632D-05-0.810D-04-0.549D-04 0.392D-03 0.481D-03-0.308D-03 - Coeff: -0.176D-02-0.263D-02 0.880D-02 0.264D-01-0.444D-01-0.236D+00 - Coeff: -0.191D-01 0.127D+01 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=4.05D-08 MaxDP=1.51D-06 DE=-1.84D-10 OVMax= 6.21D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.666688058762 Delta-E= -0.000000000043 Rises=F Damp=F - DIIS: error= 4.47D-08 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -230.666688058762 IErMin=15 ErrMin= 4.47D-08 - ErrMax= 4.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 3.07D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.327D-06 0.127D-04-0.118D-04-0.904D-04-0.108D-04 0.283D-03 - Coeff-Com: 0.445D-03-0.530D-03-0.336D-02 0.590D-02 0.261D-01-0.180D-01 - Coeff-Com: -0.134D+00-0.226D-01 0.115D+01 - Coeff: -0.327D-06 0.127D-04-0.118D-04-0.904D-04-0.108D-04 0.283D-03 - Coeff: 0.445D-03-0.530D-03-0.336D-02 0.590D-02 0.261D-01-0.180D-01 - Coeff: -0.134D+00-0.226D-01 0.115D+01 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.06D-08 MaxDP=4.02D-07 DE=-4.30D-11 OVMax= 1.61D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.666688058765 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 1.12D-08 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -230.666688058765 IErMin=16 ErrMin= 1.12D-08 - ErrMax= 1.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-13 BMatP= 2.10D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.448D-06 0.569D-05 0.519D-05-0.320D-04-0.395D-04 0.390D-04 - Coeff-Com: 0.119D-03 0.186D-03-0.635D-03-0.224D-02 0.327D-02 0.189D-01 - Coeff-Com: 0.678D-03-0.955D-01 0.301D-01 0.105D+01 - Coeff: -0.448D-06 0.569D-05 0.519D-05-0.320D-04-0.395D-04 0.390D-04 - Coeff: 0.119D-03 0.186D-03-0.635D-03-0.224D-02 0.327D-02 0.189D-01 - Coeff: 0.678D-03-0.955D-01 0.301D-01 0.105D+01 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=1.78D-09 MaxDP=4.66D-08 DE=-2.50D-12 OVMax= 2.65D-07 - - SCF Done: E(UM062X) = -230.666688059 A.U. after 16 cycles - NFock= 16 Conv=0.18D-08 -V/T= 2.0055 - = 0.0000 = 0.0000 = 0.5000 = 0.7607 S= 0.5053 - = 0.000000000000E+00 - KE= 2.293963420735D+02 PE=-7.983217062440D+02 EE= 2.097447785483D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7607, after 0.7501 - Leave Link 502 at Thu May 23 11:34:48 2019, MaxMem= 671088640 cpu: 149.6 elap: 19.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:34:49 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:34:49 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:34:52 2019, MaxMem= 671088640 cpu: 65.5 elap: 3.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-2.78304314D-01 3.16750825D-01 5.81612480D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.003911412 -0.025258821 0.001919068 - 2 8 0.019742087 0.008875012 0.007336786 - 3 6 0.004747609 -0.004894310 -0.005978590 - 4 6 -0.010991836 0.009583259 -0.004431213 - 5 1 0.003497591 0.019327936 -0.017713867 - 6 1 0.000064258 0.003288477 0.001727706 - 7 1 -0.004060989 -0.003057089 0.004410613 - 8 1 -0.004355314 -0.003762245 -0.003972485 - 9 1 0.006223341 -0.004835332 0.002619327 - 10 1 0.002326625 -0.000401091 0.006456065 - 11 1 -0.013281959 0.001134204 0.007626589 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.025258821 RMS 0.008967172 - Leave Link 716 at Thu May 23 11:34:52 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.036172090 RMS 0.008630796 - Search for a local minimum. - Step number 35 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .86239D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 29 30 31 34 33 - 35 32 - ITU= 0 -1 0 1 1 1 -1 1 0 1 1 0 1 0 -1 -1 0 0 -1 -1 - ITU= 1 0 -1 -1 1 -1 0 -1 1 1 1 1 1 1 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.94660. - Iteration 1 RMS(Cart)= 0.15995413 RMS(Int)= 0.05025858 - Iteration 2 RMS(Cart)= 0.08744919 RMS(Int)= 0.01655829 - Iteration 3 RMS(Cart)= 0.04673233 RMS(Int)= 0.00164445 - Iteration 4 RMS(Cart)= 0.00190694 RMS(Int)= 0.00002930 - Iteration 5 RMS(Cart)= 0.00000366 RMS(Int)= 0.00002927 - Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002927 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 8.65D-01 DCOld= 1.00D+10 DXMaxT= 2.30D-01 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.70337 -0.02795 -0.07420 0.00000 -0.07420 2.62917 - R2 1.85194 -0.01493 -0.02692 0.00000 -0.02692 1.82502 - R3 2.19858 -0.00171 0.00000 0.00000 -0.00000 2.19858 - R4 2.80461 0.00444 0.02485 0.00000 0.02485 2.82946 - R5 2.58636 0.00483 -0.00000 0.00000 -0.00000 2.58636 - R6 2.05438 -0.00090 -0.00409 0.00000 -0.00409 2.05029 - R7 2.04218 0.00439 0.01177 0.00000 0.01177 2.05395 - R8 2.05966 0.00498 0.00767 0.00000 0.00767 2.06733 - R9 2.06284 -0.00165 -0.00372 0.00000 -0.00372 2.05913 - R10 2.04062 0.00561 0.01578 0.00000 0.01578 2.05640 - A1 1.78233 -0.00491 0.01400 0.00000 0.01400 1.79633 - A2 2.01063 -0.03617 -0.15336 0.00000 -0.15336 1.85727 - A3 1.77691 0.00483 0.05102 0.00000 0.05098 1.82790 - A4 2.04919 -0.00216 -0.02487 0.00000 -0.02484 2.02435 - A5 2.08503 -0.00402 -0.04382 0.00000 -0.04379 2.04124 - A6 1.74457 -0.00172 -0.01181 0.00000 -0.01184 1.73273 - A7 1.80755 -0.00077 0.00719 0.00000 0.00714 1.81470 - A8 1.93513 0.00450 0.03628 0.00000 0.03632 1.97145 - A9 1.94614 -0.00340 -0.01548 0.00000 -0.01549 1.93065 - A10 1.98094 -0.00678 -0.04569 0.00000 -0.04564 1.93530 - A11 1.96220 0.00050 -0.01349 0.00000 -0.01343 1.94877 - A12 1.79734 0.00723 0.07228 0.00000 0.07226 1.86960 - A13 1.83903 0.00286 0.03680 0.00000 0.03680 1.87583 - A14 1.92628 0.00077 -0.02545 0.00000 -0.02534 1.90094 - A15 2.57727 0.01419 -0.00000 0.00000 -0.00000 2.57727 - D1 -1.90621 0.00410 0.17812 0.00000 0.17812 -1.72809 - D2 -0.23008 0.00144 0.48550 0.00000 0.48550 0.25543 - D3 3.03770 0.00012 -0.07146 0.00000 -0.07147 2.96623 - D4 1.01734 -0.00237 -0.12275 0.00000 -0.12278 0.89456 - D5 -1.18453 0.00178 -0.04424 0.00000 -0.04422 -1.22875 - D6 1.15444 0.00004 -0.07798 0.00000 -0.07800 1.07644 - D7 -0.86592 -0.00245 -0.12927 0.00000 -0.12932 -0.99523 - D8 -3.06779 0.00170 -0.05077 0.00000 -0.05075 -3.11854 - D9 -1.27044 0.00068 -0.04909 0.00000 -0.04907 -1.31951 - D10 2.99239 -0.00182 -0.10038 0.00000 -0.10038 2.89201 - D11 0.79052 0.00233 -0.02188 0.00000 -0.02182 0.76870 - D12 -1.15695 0.00013 -0.22093 0.00000 -0.22094 -1.37789 - D13 0.95393 -0.00119 -0.23510 0.00000 -0.23511 0.71882 - D14 2.95213 0.00281 -0.19812 0.00000 -0.19810 2.75403 - Item Value Threshold Converged? - Maximum Force 0.036172 0.002500 NO - RMS Force 0.008624 0.001667 NO - Maximum Displacement 0.865212 0.010000 NO - RMS Displacement 0.196578 0.006667 NO - Predicted change in Energy=-5.148652D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:34:52 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.784535 0.991297 -0.015519 - 2 8 0 1.812542 -0.248624 0.614974 - 3 6 0 -0.381230 -0.743095 -0.312666 - 4 6 0 -1.214336 0.338566 0.301997 - 5 1 0 0.779145 -0.743517 0.413084 - 6 1 0 0.026831 -0.528728 -1.294850 - 7 1 0 -0.749383 -1.761508 -0.219614 - 8 1 0 -2.094253 0.544475 -0.314569 - 9 1 0 -0.650505 1.267980 0.376872 - 10 1 0 -1.567541 0.059434 1.292710 - 11 1 0 2.254296 0.823719 -0.842519 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.391298 0.000000 - 3 C 2.790511 2.432623 0.000000 - 4 C 3.085466 3.099152 1.497287 0.000000 - 5 H 2.050387 1.163438 1.368643 2.270949 0.000000 - 6 H 2.652676 2.629572 1.084967 2.200594 1.878603 - 7 H 3.747042 3.090115 1.086903 2.213272 1.942424 - 8 H 3.915874 4.093422 2.142962 1.093986 3.231844 - 9 H 2.481923 2.902306 2.142988 1.089643 2.468062 - 10 H 3.717021 3.461097 2.151423 1.088201 2.631617 - 11 H 0.965757 1.862619 3.111535 3.684658 2.491754 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.810631 0.000000 - 8 H 2.571324 2.671188 0.000000 - 9 H 2.545898 3.089234 1.756690 0.000000 - 10 H 3.095710 2.504463 1.759556 1.772089 0.000000 - 11 H 2.644867 4.011670 4.389372 3.181533 4.444072 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.33D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.424274 -0.653482 0.212872 - 2 8 0 1.259181 0.545796 -0.472830 - 3 6 0 -1.019831 0.684309 0.366560 - 4 6 0 -1.628678 -0.550573 -0.221861 - 5 1 0 0.148679 0.859298 -0.324198 - 6 1 0 -0.617136 0.584478 1.369068 - 7 1 0 -1.555990 1.617717 0.216091 - 8 1 0 -2.481409 -0.882840 0.377518 - 9 1 0 -0.909274 -1.368826 -0.237436 - 10 1 0 -1.988355 -0.377749 -1.234257 - 11 1 0 1.826902 -0.373005 1.044684 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0117548 3.8822119 3.4494871 - Leave Link 202 at Thu May 23 11:34:52 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.6847437575 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:34:52 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.47D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:34:53 2019, MaxMem= 671088640 cpu: 5.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:34:53 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999998 0.001044 -0.000884 -0.001589 Ang= 0.24 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.998339 -0.049571 0.015185 0.025144 Ang= -6.61 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 5.34D-02 - Max alpha theta= 9.048 degrees. - Max beta theta= 9.892 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 - Leave Link 401 at Thu May 23 11:34:53 2019, MaxMem= 671088640 cpu: 6.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.672894517952 - DIIS: error= 2.34D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.672894517952 IErMin= 1 ErrMin= 2.34D-04 - ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-05 BMatP= 6.01D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.820 Goal= None Shift= 0.000 - Gap= 19.778 Goal= None Shift= 0.000 - RMSDP=1.56D-05 MaxDP=5.74D-04 OVMax= 1.10D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -230.672904606404 Delta-E= -0.000010088452 Rises=F Damp=F - DIIS: error= 8.89D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.672904606404 IErMin= 2 ErrMin= 8.89D-05 - ErrMax= 8.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-06 BMatP= 6.01D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.206D+00 0.794D+00 - Coeff: 0.206D+00 0.794D+00 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=6.36D-06 MaxDP=2.57D-04 DE=-1.01D-05 OVMax= 6.82D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -230.672905677840 Delta-E= -0.000001071436 Rises=F Damp=F - DIIS: error= 5.09D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.672905677840 IErMin= 3 ErrMin= 5.09D-05 - ErrMax= 5.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-06 BMatP= 9.77D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.154D-03 0.387D+00 0.614D+00 - Coeff: -0.154D-03 0.387D+00 0.614D+00 - Gap= 0.349 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=3.08D-06 MaxDP=9.60D-05 DE=-1.07D-06 OVMax= 3.55D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -230.672906425559 Delta-E= -0.000000747720 Rises=F Damp=F - DIIS: error= 1.40D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.672906425559 IErMin= 4 ErrMin= 1.40D-05 - ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 4.14D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.127D-01 0.717D-01 0.204D+00 0.737D+00 - Coeff: -0.127D-01 0.717D-01 0.204D+00 0.737D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=7.26D-07 MaxDP=2.02D-05 DE=-7.48D-07 OVMax= 8.92D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -230.672906460061 Delta-E= -0.000000034502 Rises=F Damp=F - DIIS: error= 4.91D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.672906460061 IErMin= 5 ErrMin= 4.91D-06 - ErrMax= 4.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-08 BMatP= 1.53D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.516D-02-0.124D-01 0.225D-01 0.348D+00 0.647D+00 - Coeff: -0.516D-02-0.124D-01 0.225D-01 0.348D+00 0.647D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=3.42D-07 MaxDP=1.02D-05 DE=-3.45D-08 OVMax= 3.50D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -230.672906468741 Delta-E= -0.000000008680 Rises=F Damp=F - DIIS: error= 2.49D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.672906468741 IErMin= 6 ErrMin= 2.49D-06 - ErrMax= 2.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-09 BMatP= 3.68D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.250D-03-0.211D-01-0.358D-01-0.847D-02 0.293D+00 0.772D+00 - Coeff: 0.250D-03-0.211D-01-0.358D-01-0.847D-02 0.293D+00 0.772D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=2.14D-07 MaxDP=5.49D-06 DE=-8.68D-09 OVMax= 2.43D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -230.672906471033 Delta-E= -0.000000002292 Rises=F Damp=F - DIIS: error= 9.99D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.672906471033 IErMin= 7 ErrMin= 9.99D-07 - ErrMax= 9.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-10 BMatP= 6.23D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.868D-03-0.613D-02-0.166D-01-0.491D-01 0.160D-01 0.257D+00 - Coeff-Com: 0.798D+00 - Coeff: 0.868D-03-0.613D-02-0.166D-01-0.491D-01 0.160D-01 0.257D+00 - Coeff: 0.798D+00 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=1.03D-07 MaxDP=2.91D-06 DE=-2.29D-09 OVMax= 1.77D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -230.672906471549 Delta-E= -0.000000000517 Rises=F Damp=F - DIIS: error= 3.72D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.672906471549 IErMin= 8 ErrMin= 3.72D-07 - ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 7.98D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.270D-04 0.542D-02 0.775D-02 0.233D-02-0.810D-01-0.201D+00 - Coeff-Com: 0.723D-01 0.119D+01 - Coeff: -0.270D-04 0.542D-02 0.775D-02 0.233D-02-0.810D-01-0.201D+00 - Coeff: 0.723D-01 0.119D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=8.76D-08 MaxDP=2.75D-06 DE=-5.17D-10 OVMax= 1.61D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.672906471753 Delta-E= -0.000000000204 Rises=F Damp=F - DIIS: error= 1.53D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.672906471753 IErMin= 9 ErrMin= 1.53D-07 - ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 1.59D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.119D-03 0.535D-03 0.175D-02 0.796D-02 0.964D-03-0.173D-01 - Coeff-Com: -0.121D+00-0.108D+00 0.124D+01 - Coeff: -0.119D-03 0.535D-03 0.175D-02 0.796D-02 0.964D-03-0.173D-01 - Coeff: -0.121D+00-0.108D+00 0.124D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=3.43D-08 MaxDP=1.19D-06 DE=-2.04D-10 OVMax= 7.92D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -230.672906471784 Delta-E= -0.000000000031 Rises=F Damp=F - DIIS: error= 6.18D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.672906471784 IErMin=10 ErrMin= 6.18D-08 - ErrMax= 6.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-12 BMatP= 1.87D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.370D-06-0.788D-03-0.115D-02 0.362D-03 0.119D-01 0.308D-01 - Coeff-Com: -0.807D-02-0.192D+00 0.356D-02 0.116D+01 - Coeff: -0.370D-06-0.788D-03-0.115D-02 0.362D-03 0.119D-01 0.308D-01 - Coeff: -0.807D-02-0.192D+00 0.356D-02 0.116D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=1.31D-08 MaxDP=4.41D-07 DE=-3.10D-11 OVMax= 3.38D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -230.672906471790 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 2.55D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.672906471790 IErMin=11 ErrMin= 2.55D-08 - ErrMax= 2.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-13 BMatP= 2.80D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.208D-04-0.587D-04-0.253D-03-0.112D-02-0.675D-03-0.567D-03 - Coeff-Com: 0.224D-01 0.259D-01-0.196D+00-0.365D-01 0.119D+01 - Coeff: 0.208D-04-0.587D-04-0.253D-03-0.112D-02-0.675D-03-0.567D-03 - Coeff: 0.224D-01 0.259D-01-0.196D+00-0.365D-01 0.119D+01 - Gap= 0.348 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=5.43D-09 MaxDP=1.83D-07 DE=-5.74D-12 OVMax= 1.46D-06 - - SCF Done: E(UM062X) = -230.672906472 A.U. after 11 cycles - NFock= 11 Conv=0.54D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 - = 0.000000000000E+00 - KE= 2.294635716244D+02 PE=-8.026101613339D+02 EE= 2.117889394802D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:35:07 2019, MaxMem= 671088640 cpu: 110.2 elap: 14.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:35:08 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:35:08 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:35:11 2019, MaxMem= 671088640 cpu: 60.6 elap: 3.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-4.55689616D-01 1.38589865D-01 7.27610444D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000044629 -0.001302728 -0.000695467 - 2 8 0.003484187 -0.004859702 0.007243358 - 3 6 -0.006925219 -0.006035531 0.001103669 - 4 6 -0.000689248 0.000563269 0.000090178 - 5 1 0.004245551 0.012548601 -0.008701633 - 6 1 0.000129926 0.000066467 -0.000204709 - 7 1 -0.000182281 -0.000073629 0.000270164 - 8 1 -0.000233986 -0.000526569 -0.000184189 - 9 1 0.000241061 -0.000462671 0.000060099 - 10 1 0.000244305 0.000181381 -0.000016975 - 11 1 -0.000358927 -0.000098886 0.001035504 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.012548601 RMS 0.003610343 - Leave Link 716 at Thu May 23 11:35:11 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.021487253 RMS 0.003589684 - Search for a local minimum. - Step number 36 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .43773D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 29 30 31 34 32 - 36 - ITU= 0 0 -1 0 1 1 1 -1 1 0 1 1 0 1 0 -1 -1 0 0 -1 - ITU= -1 1 0 -1 -1 1 -1 0 -1 1 1 1 1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00000 0.00167 0.00721 0.02089 0.03553 - Eigenvalues --- 0.04278 0.05223 0.06049 0.09177 0.12424 - Eigenvalues --- 0.13477 0.15189 0.16270 0.17901 0.23921 - Eigenvalues --- 0.28060 0.30583 0.32566 0.33073 0.33350 - Eigenvalues --- 0.35917 0.43273 0.52710 0.567751000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-2.21178326D-04 EMin= 4.50748199D-06 - Quartic linear search produced a step of -0.04338. - Iteration 1 RMS(Cart)= 0.05563563 RMS(Int)= 0.02699775 - Iteration 2 RMS(Cart)= 0.04904150 RMS(Int)= 0.00241239 - Iteration 3 RMS(Cart)= 0.00290793 RMS(Int)= 0.00009753 - Iteration 4 RMS(Cart)= 0.00000975 RMS(Int)= 0.00009740 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009740 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.72D-01 DCOld= 1.00D+10 DXMaxT= 2.30D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62917 -0.00139 -0.00018 -0.01672 -0.01690 2.61227 - R2 1.82502 -0.00106 -0.00007 -0.01195 -0.01202 1.81300 - R3 2.19858 0.00145 0.00000 0.00000 0.00000 2.19858 - R4 2.82946 0.00009 0.00006 0.00289 0.00295 2.83242 - R5 2.58636 0.00564 -0.00000 0.00000 -0.00000 2.58636 - R6 2.05029 0.00028 -0.00001 0.00064 0.00063 2.05092 - R7 2.05395 0.00013 0.00003 0.00591 0.00594 2.05988 - R8 2.06733 0.00015 0.00002 0.00089 0.00091 2.06825 - R9 2.05913 -0.00026 -0.00001 -0.00032 -0.00033 2.05880 - R10 2.05640 -0.00009 0.00004 -0.00537 -0.00533 2.05107 - A1 1.79633 -0.00052 0.00003 -0.01040 -0.01036 1.78597 - A2 1.85727 -0.00101 -0.00038 0.01052 0.01014 1.86741 - A3 1.82790 0.00015 0.00013 -0.01287 -0.01289 1.81501 - A4 2.02435 0.00017 -0.00006 0.00941 0.00941 2.03376 - A5 2.04124 -0.00042 -0.00011 -0.02591 -0.02608 2.01515 - A6 1.73273 0.00006 -0.00003 0.01734 0.01732 1.75005 - A7 1.81470 -0.00007 0.00002 0.00541 0.00507 1.81977 - A8 1.97145 0.00017 0.00009 0.01136 0.01142 1.98287 - A9 1.93065 -0.00031 -0.00004 0.01141 0.01136 1.94201 - A10 1.93530 -0.00042 -0.00011 -0.01809 -0.01829 1.91701 - A11 1.94877 0.00002 -0.00004 -0.00091 -0.00112 1.94765 - A12 1.86960 0.00057 0.00018 0.00844 0.00869 1.87829 - A13 1.87583 0.00015 0.00009 0.01414 0.01414 1.88996 - A14 1.90094 0.00003 -0.00007 -0.01395 -0.01425 1.88670 - A15 2.57727 0.02149 0.00000 0.00000 0.00000 2.57727 - D1 -1.72809 -0.00021 0.00044 -0.06679 -0.06635 -1.79444 - D2 0.25543 -0.00094 0.00119 -0.35000 -0.34881 -0.09338 - D3 2.96623 0.00030 -0.00017 -0.02445 -0.02477 2.94146 - D4 0.89456 0.00006 -0.00030 -0.03074 -0.03106 0.86350 - D5 -1.22875 0.00029 -0.00011 0.00045 0.00020 -1.22855 - D6 1.07644 0.00006 -0.00019 -0.04158 -0.04181 1.03462 - D7 -0.99523 -0.00018 -0.00031 -0.04787 -0.04810 -1.04334 - D8 -3.11854 0.00006 -0.00012 -0.01668 -0.01684 -3.13538 - D9 -1.31951 0.00010 -0.00012 -0.03996 -0.04002 -1.35953 - D10 2.89201 -0.00014 -0.00025 -0.04625 -0.04631 2.84570 - D11 0.76870 0.00009 -0.00006 -0.01506 -0.01505 0.75365 - D12 -1.37789 -0.00048 -0.00054 0.22450 0.22395 -1.15394 - D13 0.71882 -0.00023 -0.00058 0.23727 0.23660 0.95542 - D14 2.75403 -0.00005 -0.00049 0.25739 0.25701 3.01104 - Item Value Threshold Converged? - Maximum Force 0.001386 0.002500 YES - RMS Force 0.000438 0.001667 YES - Maximum Displacement 0.272439 0.010000 NO - RMS Displacement 0.073407 0.006667 NO - Predicted change in Energy=-1.451840D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:35:11 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.759526 1.004841 -0.094714 - 2 8 0 1.745946 -0.154615 0.657870 - 3 6 0 -0.393766 -0.750804 -0.334020 - 4 6 0 -1.218233 0.322950 0.309298 - 5 1 0 0.779059 -0.734759 0.371252 - 6 1 0 -0.022021 -0.543780 -1.332428 - 7 1 0 -0.768153 -1.766943 -0.209553 - 8 1 0 -2.106263 0.552940 -0.287669 - 9 1 0 -0.632455 1.237548 0.394829 - 10 1 0 -1.542006 0.035570 1.304606 - 11 1 0 2.398465 0.797053 -0.779570 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.382355 0.000000 - 3 C 2.788588 2.432623 0.000000 - 4 C 3.081437 3.022569 1.498850 0.000000 - 5 H 2.050525 1.163438 1.368643 2.260920 0.000000 - 6 H 2.665347 2.690435 1.085298 2.208486 1.892281 - 7 H 3.753017 3.110099 1.090044 2.199870 1.948487 - 8 H 3.896892 4.029167 2.152799 1.094469 3.227604 - 9 H 2.452627 2.768411 2.131136 1.089468 2.425474 - 10 H 3.714526 3.356347 2.149869 1.085382 2.617613 - 11 H 0.959399 1.843281 3.223496 3.806693 2.508648 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.820355 0.000000 - 8 H 2.576506 2.679272 0.000000 - 9 H 2.555225 3.067679 1.762555 0.000000 - 10 H 3.098379 2.478018 1.766747 1.760604 0.000000 - 11 H 2.821743 4.114178 4.538076 3.280202 4.522273 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.81D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.438745 -0.599952 0.273977 - 2 8 0 1.208937 0.493572 -0.539842 - 3 6 0 -1.034524 0.683659 0.381245 - 4 6 0 -1.603019 -0.567144 -0.217801 - 5 1 0 0.136014 0.875249 -0.301630 - 6 1 0 -0.656412 0.606803 1.395640 - 7 1 0 -1.605590 1.593465 0.195951 - 8 1 0 -2.441455 -0.945774 0.375096 - 9 1 0 -0.840054 -1.344410 -0.243939 - 10 1 0 -1.950754 -0.401716 -1.232576 - 11 1 0 2.002050 -0.231668 0.957717 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0879950 3.8822791 3.5272814 - Leave Link 202 at Thu May 23 11:35:11 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 131.1237284493 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:35:11 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.45D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:35:11 2019, MaxMem= 671088640 cpu: 5.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:35:11 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999758 0.019947 -0.003041 -0.008761 Ang= 2.52 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.611126827224 - Leave Link 401 at Thu May 23 11:35:12 2019, MaxMem= 671088640 cpu: 10.2 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.660692610824 - DIIS: error= 4.65D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.660692610824 IErMin= 1 ErrMin= 4.65D-03 - ErrMax= 4.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-02 BMatP= 3.66D-02 - IDIUse=3 WtCom= 9.53D-01 WtEn= 4.65D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.833 Goal= None Shift= 0.000 - Gap= 0.860 Goal= None Shift= 0.000 - GapD= 0.833 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.57D-04 MaxDP=1.55D-02 OVMax= 3.16D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.671817593292 Delta-E= -0.011124982468 Rises=F Damp=F - DIIS: error= 1.10D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.671817593292 IErMin= 2 ErrMin= 1.10D-03 - ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 3.66D-02 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 - Coeff-Com: -0.131D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.130D+00 0.113D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.284 Goal= None Shift= 0.000 - RMSDP=1.29D-04 MaxDP=4.38D-03 DE=-1.11D-02 OVMax= 1.51D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.672445542552 Delta-E= -0.000627949260 Rises=F Damp=F - DIIS: error= 5.81D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.672445542552 IErMin= 3 ErrMin= 5.81D-04 - ErrMax= 5.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-04 BMatP= 1.37D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.81D-03 - Coeff-Com: -0.704D-01 0.469D+00 0.602D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.700D-01 0.466D+00 0.604D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=4.05D-05 MaxDP=1.80D-03 DE=-6.28D-04 OVMax= 6.32D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.672553598310 Delta-E= -0.000108055758 Rises=F Damp=F - DIIS: error= 2.95D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.672553598310 IErMin= 4 ErrMin= 2.95D-04 - ErrMax= 2.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 5.41D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 - Coeff-Com: 0.497D-02-0.110D+00 0.311D+00 0.795D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.495D-02-0.110D+00 0.310D+00 0.795D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=2.85D-05 MaxDP=1.13D-03 DE=-1.08D-04 OVMax= 5.22D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.672605680421 Delta-E= -0.000052082111 Rises=F Damp=F - DIIS: error= 1.04D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.672605680421 IErMin= 5 ErrMin= 1.04D-04 - ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 1.42D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 - Coeff-Com: 0.889D-02-0.898D-01 0.400D-01 0.257D+00 0.783D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.888D-02-0.897D-01 0.400D-01 0.257D+00 0.784D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=1.40D-05 MaxDP=5.03D-04 DE=-5.21D-05 OVMax= 3.28D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.672618189656 Delta-E= -0.000012509236 Rises=F Damp=F - DIIS: error= 6.96D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.672618189656 IErMin= 6 ErrMin= 6.96D-05 - ErrMax= 6.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-06 BMatP= 1.42D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.566D-03 0.262D-01-0.114D+00-0.265D+00 0.144D+00 0.121D+01 - Coeff: -0.566D-03 0.262D-01-0.114D+00-0.265D+00 0.144D+00 0.121D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=1.63D-05 MaxDP=5.79D-04 DE=-1.25D-05 OVMax= 4.47D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.672626612855 Delta-E= -0.000008423199 Rises=F Damp=F - DIIS: error= 3.18D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.672626612855 IErMin= 7 ErrMin= 3.18D-05 - ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 4.51D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.288D-02 0.358D-01-0.379D-01-0.141D+00-0.207D+00 0.323D+00 - Coeff-Com: 0.103D+01 - Coeff: -0.288D-02 0.358D-01-0.379D-01-0.141D+00-0.207D+00 0.323D+00 - Coeff: 0.103D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=8.64D-06 MaxDP=3.51D-04 DE=-8.42D-06 OVMax= 2.19D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.672628490561 Delta-E= -0.000001877706 Rises=F Damp=F - DIIS: error= 2.24D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.672628490561 IErMin= 8 ErrMin= 2.24D-05 - ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 1.14D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.112D-02 0.902D-02 0.118D-01 0.547D-02-0.117D+00-0.145D+00 - Coeff-Com: 0.389D+00 0.847D+00 - Coeff: -0.112D-02 0.902D-02 0.118D-01 0.547D-02-0.117D+00-0.145D+00 - Coeff: 0.389D+00 0.847D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=3.18D-06 MaxDP=1.07D-04 DE=-1.88D-06 OVMax= 8.87D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.672628749520 Delta-E= -0.000000258959 Rises=F Damp=F - DIIS: error= 6.60D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.672628749520 IErMin= 9 ErrMin= 6.60D-06 - ErrMax= 6.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-08 BMatP= 2.45D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.351D-03-0.585D-02 0.108D-01 0.289D-01 0.140D-01-0.903D-01 - Coeff-Com: -0.125D+00 0.187D+00 0.980D+00 - Coeff: 0.351D-03-0.585D-02 0.108D-01 0.289D-01 0.140D-01-0.903D-01 - Coeff: -0.125D+00 0.187D+00 0.980D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=1.12D-06 MaxDP=4.06D-05 DE=-2.59D-07 OVMax= 2.54D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.672628776490 Delta-E= -0.000000026970 Rises=F Damp=F - DIIS: error= 1.23D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.672628776490 IErMin=10 ErrMin= 1.23D-06 - ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 3.00D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.620D-04-0.518D-03-0.575D-03-0.692D-03 0.494D-02 0.765D-02 - Coeff-Com: -0.125D-01-0.599D-01-0.467D-01 0.111D+01 - Coeff: 0.620D-04-0.518D-03-0.575D-03-0.692D-03 0.494D-02 0.765D-02 - Coeff: -0.125D-01-0.599D-01-0.467D-01 0.111D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=2.36D-07 MaxDP=5.67D-06 DE=-2.70D-08 OVMax= 5.35D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.672628777747 Delta-E= -0.000000001256 Rises=F Damp=F - DIIS: error= 4.81D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.672628777747 IErMin=11 ErrMin= 4.81D-07 - ErrMax= 4.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 1.14D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.267D-04 0.488D-03-0.859D-03-0.257D-02-0.147D-02 0.911D-02 - Coeff-Com: 0.114D-01-0.241D-01-0.109D+00 0.188D+00 0.930D+00 - Coeff: -0.267D-04 0.488D-03-0.859D-03-0.257D-02-0.147D-02 0.911D-02 - Coeff: 0.114D-01-0.241D-01-0.109D+00 0.188D+00 0.930D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=5.45D-08 MaxDP=1.60D-06 DE=-1.26D-09 OVMax= 9.25D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -230.672628777846 Delta-E= -0.000000000099 Rises=F Damp=F - DIIS: error= 1.81D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.672628777846 IErMin=12 ErrMin= 1.81D-07 - ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-11 BMatP= 1.75D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.137D-04 0.188D-03-0.156D-03-0.698D-03-0.101D-02 0.213D-02 - Coeff-Com: 0.412D-02-0.598D-03-0.291D-01-0.452D-01 0.213D+00 0.857D+00 - Coeff: -0.137D-04 0.188D-03-0.156D-03-0.698D-03-0.101D-02 0.213D-02 - Coeff: 0.412D-02-0.598D-03-0.291D-01-0.452D-01 0.213D+00 0.857D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=1.79D-08 MaxDP=5.48D-07 DE=-9.95D-11 OVMax= 2.79D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.672628777859 Delta-E= -0.000000000013 Rises=F Damp=F - DIIS: error= 6.19D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.672628777859 IErMin=13 ErrMin= 6.19D-08 - ErrMax= 6.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-12 BMatP= 2.47D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.237D-05-0.542D-04 0.128D-03 0.300D-03 0.299D-04-0.114D-02 - Coeff-Com: -0.133D-02 0.464D-02 0.131D-01-0.373D-01-0.141D+00 0.167D+00 - Coeff-Com: 0.996D+00 - Coeff: 0.237D-05-0.542D-04 0.128D-03 0.300D-03 0.299D-04-0.114D-02 - Coeff: -0.133D-02 0.464D-02 0.131D-01-0.373D-01-0.141D+00 0.167D+00 - Coeff: 0.996D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=1.04D-08 MaxDP=2.89D-07 DE=-1.27D-11 OVMax= 1.29D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.672628777864 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 2.41D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.672628777864 IErMin=14 ErrMin= 2.41D-08 - ErrMax= 2.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-13 BMatP= 4.23D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.208D-05-0.286D-04 0.240D-04 0.103D-03 0.144D-03-0.315D-03 - Coeff-Com: -0.635D-03 0.229D-03 0.364D-02 0.111D-01-0.335D-01-0.135D+00 - Coeff-Com: 0.209D-01 0.113D+01 - Coeff: 0.208D-05-0.286D-04 0.240D-04 0.103D-03 0.144D-03-0.315D-03 - Coeff: -0.635D-03 0.229D-03 0.364D-02 0.111D-01-0.335D-01-0.135D+00 - Coeff: 0.209D-01 0.113D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=4.70D-09 MaxDP=1.36D-07 DE=-5.23D-12 OVMax= 7.20D-07 - - SCF Done: E(UM062X) = -230.672628778 A.U. after 14 cycles - NFock= 14 Conv=0.47D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294902442477D+02 PE=-8.035222109529D+02 EE= 2.122356094780D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:35:30 2019, MaxMem= 671088640 cpu: 140.0 elap: 18.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:35:30 2019, MaxMem= 671088640 cpu: 5.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:35:30 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:35:33 2019, MaxMem= 671088640 cpu: 61.2 elap: 3.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-3.10474037D-01 2.17776165D-01 6.79769611D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.002651036 0.003978978 0.000760036 - 2 8 0.003899915 -0.010945661 0.012022030 - 3 6 -0.010591813 -0.009552420 0.002455123 - 4 6 0.003264603 0.002799001 -0.001636594 - 5 1 0.002754326 0.013644476 -0.008687185 - 6 1 0.000797460 0.000375227 0.000545912 - 7 1 0.001803359 0.000701363 -0.001236628 - 8 1 0.000424456 -0.001025886 0.000415354 - 9 1 -0.000999925 0.001180491 -0.000604792 - 10 1 -0.001299110 -0.001076474 0.001074570 - 11 1 0.002597765 -0.000079094 -0.005107827 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013644476 RMS 0.005075791 - Leave Link 716 at Thu May 23 11:35:34 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.020748320 RMS 0.003832692 - Search for a local minimum. - Step number 37 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .17742D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 29 30 31 34 32 - 37 36 - DE= 2.78D-04 DEPred=-1.45D-04 R=-1.91D+00 - Trust test=-1.91D+00 RLast= 5.58D-01 DXMaxT set to 1.15D-01 - ITU= -1 0 0 -1 0 1 1 1 -1 1 0 1 1 0 1 0 -1 -1 0 0 - ITU= -1 -1 1 0 -1 -1 1 -1 0 -1 1 1 1 1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00000 0.00573 0.01288 0.01966 0.04016 - Eigenvalues --- 0.04625 0.05595 0.05956 0.10328 0.12462 - Eigenvalues --- 0.13570 0.16012 0.16466 0.17963 0.24136 - Eigenvalues --- 0.29660 0.30755 0.32638 0.33105 0.33483 - Eigenvalues --- 0.35920 0.44601 0.55862 0.591091000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-1.27419518D-04 EMin= 1.42944401D-06 - Quartic linear search produced a step of -0.81427. - Iteration 1 RMS(Cart)= 0.03538627 RMS(Int)= 0.00102214 - Iteration 2 RMS(Cart)= 0.00154243 RMS(Int)= 0.00003943 - Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00003940 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003940 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.00D-01 DCOld= 1.00D+10 DXMaxT= 1.15D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.61227 0.00566 0.01376 -0.00133 0.01243 2.62470 - R2 1.81300 0.00541 0.00978 -0.00032 0.00946 1.82246 - R3 2.19858 0.00155 -0.00000 0.00000 0.00000 2.19858 - R4 2.83242 0.00029 -0.00241 -0.00138 -0.00378 2.82864 - R5 2.58636 0.00517 0.00000 0.00000 0.00000 2.58636 - R6 2.05092 -0.00016 -0.00051 0.00186 0.00135 2.05227 - R7 2.05988 -0.00142 -0.00483 0.00109 -0.00374 2.05614 - R8 2.06825 -0.00080 -0.00074 0.00130 0.00056 2.06880 - R9 2.05880 0.00041 0.00027 0.00069 0.00096 2.05976 - R10 2.05107 0.00168 0.00434 0.00029 0.00462 2.05570 - A1 1.78597 0.00297 0.00844 0.00557 0.01401 1.79997 - A2 1.86741 -0.00338 -0.00826 0.00349 -0.00477 1.86264 - A3 1.81501 0.00169 0.01049 0.00972 0.02017 1.83518 - A4 2.03376 -0.00097 -0.00767 0.00277 -0.00485 2.02891 - A5 2.01515 0.00178 0.02124 -0.00507 0.01606 2.03121 - A6 1.75005 -0.00101 -0.01410 -0.02263 -0.03671 1.71334 - A7 1.81977 -0.00130 -0.00413 0.00657 0.00233 1.82210 - A8 1.98287 -0.00047 -0.00930 0.00674 -0.00259 1.98028 - A9 1.94201 -0.00129 -0.00925 -0.00371 -0.01297 1.92904 - A10 1.91701 0.00203 0.01489 -0.00105 0.01387 1.93088 - A11 1.94765 -0.00042 0.00091 -0.00086 0.00006 1.94771 - A12 1.87829 -0.00044 -0.00707 0.00528 -0.00179 1.87649 - A13 1.88996 -0.00002 -0.01151 0.00005 -0.01149 1.87847 - A14 1.88670 0.00014 0.01160 0.00064 0.01229 1.89899 - A15 2.57727 0.02075 0.00000 0.00000 0.00000 2.57727 - D1 -1.79444 0.00191 0.05403 0.06152 0.11555 -1.67889 - D2 -0.09338 -0.00001 0.28403 -0.41103 -0.12701 -0.22039 - D3 2.94146 0.00026 0.02017 0.00095 0.02109 2.96255 - D4 0.86350 0.00030 0.02529 -0.00261 0.02265 0.88614 - D5 -1.22855 -0.00095 -0.00016 -0.00216 -0.00232 -1.23087 - D6 1.03462 0.00085 0.03405 0.02092 0.05496 1.08959 - D7 -1.04334 0.00089 0.03917 0.01736 0.05652 -0.98682 - D8 -3.13538 -0.00036 0.01371 0.01780 0.03155 -3.10383 - D9 -1.35953 0.00061 0.03259 0.01255 0.04515 -1.31438 - D10 2.84570 0.00065 0.03771 0.00899 0.04670 2.89240 - D11 0.75365 -0.00060 0.01225 0.00944 0.02173 0.77539 - D12 -1.15394 0.00108 -0.18236 0.25824 0.07600 -1.07795 - D13 0.95542 0.00023 -0.19266 0.25575 0.06302 1.01844 - D14 3.01104 -0.00111 -0.20927 0.25664 0.04732 3.05836 - Item Value Threshold Converged? - Maximum Force 0.005660 0.002500 NO - RMS Force 0.001774 0.001667 NO - Maximum Displacement 0.100382 0.010000 NO - RMS Displacement 0.035213 0.006667 NO - Predicted change in Energy=-1.120492D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:35:34 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.787534 0.996938 -0.101192 - 2 8 0 1.739527 -0.144866 0.688183 - 3 6 0 -0.390123 -0.737206 -0.327384 - 4 6 0 -1.224865 0.325513 0.316348 - 5 1 0 0.789618 -0.734561 0.366436 - 6 1 0 0.008567 -0.505024 -1.310522 - 7 1 0 -0.754410 -1.758554 -0.237795 - 8 1 0 -2.119625 0.525708 -0.281845 - 9 1 0 -0.666400 1.258362 0.393550 - 10 1 0 -1.552642 0.029757 1.310561 - 11 1 0 2.382921 0.743933 -0.816441 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.388932 0.000000 - 3 C 2.792957 2.432623 0.000000 - 4 C 3.114434 3.024424 1.496850 0.000000 - 5 H 2.052462 1.163438 1.368643 2.276930 0.000000 - 6 H 2.623565 2.668475 1.086012 2.204054 1.864113 - 7 H 3.751383 3.111454 1.088063 2.207201 1.948764 - 8 H 3.939617 4.035303 2.142009 1.094763 3.236084 - 9 H 2.516924 2.800775 2.139712 1.089977 2.468292 - 10 H 3.753034 3.355030 2.150012 1.087828 2.638511 - 11 H 0.964406 1.862207 3.181623 3.804525 2.474622 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.817750 0.000000 - 8 H 2.578718 2.661504 0.000000 - 9 H 2.543418 3.083524 1.762044 0.000000 - 10 H 3.097329 2.496525 1.761588 1.770820 0.000000 - 11 H 2.727923 4.054641 4.539420 3.320704 4.530215 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.06D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.457076 -0.593253 0.281818 - 2 8 0 1.202678 0.479709 -0.562675 - 3 6 0 -1.028302 0.676577 0.386865 - 4 6 0 -1.616705 -0.559443 -0.218607 - 5 1 0 0.145993 0.880268 -0.285983 - 6 1 0 -0.617227 0.572768 1.386696 - 7 1 0 -1.586809 1.599013 0.241731 - 8 1 0 -2.468829 -0.908637 0.373385 - 9 1 0 -0.881303 -1.363637 -0.241055 - 10 1 0 -1.970732 -0.379666 -1.231383 - 11 1 0 1.970919 -0.194559 0.993918 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.1067668 3.8355891 3.5169115 - Leave Link 202 at Thu May 23 11:35:34 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.8259894590 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:35:34 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.40D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:35:34 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:35:34 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999732 0.021396 -0.004969 -0.007323 Ang= 2.65 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999996 0.001188 -0.001956 0.001399 Ang= 0.31 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 1.86D-01 - Max alpha theta= 3.114 degrees. - Max beta theta= 4.272 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 - Leave Link 401 at Thu May 23 11:35:35 2019, MaxMem= 671088640 cpu: 15.0 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.663897910805 - DIIS: error= 4.26D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.663897910805 IErMin= 1 ErrMin= 4.26D-03 - ErrMax= 4.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-02 BMatP= 2.42D-02 - IDIUse=3 WtCom= 9.57D-01 WtEn= 4.26D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.877 Goal= None Shift= 0.000 - Gap= 19.628 Goal= None Shift= 0.000 - GapD= 19.628 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.76D-04 MaxDP=7.83D-03 OVMax= 3.05D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.672309787483 Delta-E= -0.008411876678 Rises=F Damp=F - DIIS: error= 8.89D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.672309787483 IErMin= 2 ErrMin= 8.89D-04 - ErrMax= 8.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-03 BMatP= 2.42D-02 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.89D-03 - Coeff-Com: -0.128D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.127D+00 0.113D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.22D-04 MaxDP=4.21D-03 DE=-8.41D-03 OVMax= 1.66D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.672784299386 Delta-E= -0.000474511903 Rises=F Damp=F - DIIS: error= 8.14D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.672784299386 IErMin= 3 ErrMin= 8.14D-04 - ErrMax= 8.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-03 BMatP= 1.28D-03 - IDIUse=3 WtCom= 9.92D-01 WtEn= 8.14D-03 - Coeff-Com: -0.997D-01 0.599D+00 0.500D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.989D-01 0.595D+00 0.504D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=4.40D-05 MaxDP=1.94D-03 DE=-4.75D-04 OVMax= 5.59D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.672981303984 Delta-E= -0.000197004598 Rises=F Damp=F - DIIS: error= 2.10D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.672981303984 IErMin= 4 ErrMin= 2.10D-04 - ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-05 BMatP= 1.07D-03 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 - Coeff-Com: 0.362D-02-0.102D+00 0.145D+00 0.954D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.361D-02-0.102D+00 0.144D+00 0.954D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=2.71D-05 MaxDP=9.14D-04 DE=-1.97D-04 OVMax= 5.20D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.673017631945 Delta-E= -0.000036327961 Rises=F Damp=F - DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.673017631945 IErMin= 5 ErrMin= 1.10D-04 - ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 7.61D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 - Coeff-Com: 0.130D-01-0.119D+00 0.612D-02 0.439D+00 0.660D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.129D-01-0.118D+00 0.611D-02 0.439D+00 0.661D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=1.11D-05 MaxDP=4.15D-04 DE=-3.63D-05 OVMax= 2.29D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.673026662145 Delta-E= -0.000009030200 Rises=F Damp=F - DIIS: error= 6.78D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.673026662145 IErMin= 6 ErrMin= 6.78D-05 - ErrMax= 6.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 1.73D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.783D-03 0.247D-01-0.447D-01-0.256D+00 0.355D-02 0.127D+01 - Coeff: -0.783D-03 0.247D-01-0.447D-01-0.256D+00 0.355D-02 0.127D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.26D-05 MaxDP=4.61D-04 DE=-9.03D-06 OVMax= 3.45D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.673032149055 Delta-E= -0.000005486910 Rises=F Damp=F - DIIS: error= 3.73D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.673032149055 IErMin= 7 ErrMin= 3.73D-05 - ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-07 BMatP= 3.01D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.402D-02 0.437D-01-0.162D-01-0.214D+00-0.203D+00 0.475D+00 - Coeff-Com: 0.919D+00 - Coeff: -0.402D-02 0.437D-01-0.162D-01-0.214D+00-0.203D+00 0.475D+00 - Coeff: 0.919D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=6.76D-06 MaxDP=2.85D-04 DE=-5.49D-06 OVMax= 1.70D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.673033568942 Delta-E= -0.000001419887 Rises=F Damp=F - DIIS: error= 1.71D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.673033568942 IErMin= 8 ErrMin= 1.71D-05 - ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 9.75D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.833D-03 0.421D-02 0.866D-02 0.199D-01-0.500D-01-0.217D+00 - Coeff-Com: 0.195D+00 0.104D+01 - Coeff: -0.833D-03 0.421D-02 0.866D-02 0.199D-01-0.500D-01-0.217D+00 - Coeff: 0.195D+00 0.104D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=3.22D-06 MaxDP=1.23D-04 DE=-1.42D-06 OVMax= 8.74D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.673033841486 Delta-E= -0.000000272544 Rises=F Damp=F - DIIS: error= 5.07D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.673033841486 IErMin= 9 ErrMin= 5.07D-06 - ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 1.74D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.572D-03-0.762D-02 0.476D-02 0.418D-01 0.283D-01-0.126D+00 - Coeff-Com: -0.148D+00 0.180D+00 0.103D+01 - Coeff: 0.572D-03-0.762D-02 0.476D-02 0.418D-01 0.283D-01-0.126D+00 - Coeff: -0.148D+00 0.180D+00 0.103D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.26D-06 MaxDP=5.03D-05 DE=-2.73D-07 OVMax= 3.11D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.673033873958 Delta-E= -0.000000032472 Rises=F Damp=F - DIIS: error= 1.13D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.673033873958 IErMin=10 ErrMin= 1.13D-06 - ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 2.39D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.608D-04-0.349D-03-0.708D-03-0.273D-02 0.515D-02 0.205D-01 - Coeff-Com: -0.184D-01-0.102D+00 0.262D-01 0.107D+01 - Coeff: 0.608D-04-0.349D-03-0.708D-03-0.273D-02 0.515D-02 0.205D-01 - Coeff: -0.184D-01-0.102D+00 0.262D-01 0.107D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.43D-07 MaxDP=7.12D-06 DE=-3.25D-08 OVMax= 5.59D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.673033875340 Delta-E= -0.000000001382 Rises=F Damp=F - DIIS: error= 3.82D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.673033875340 IErMin=11 ErrMin= 3.82D-07 - ErrMax= 3.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 1.48D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.409D-04 0.636D-03-0.477D-03-0.413D-02-0.172D-02 0.154D-01 - Coeff-Com: 0.818D-02-0.362D-01-0.817D-01 0.211D+00 0.889D+00 - Coeff: -0.409D-04 0.636D-03-0.477D-03-0.413D-02-0.172D-02 0.154D-01 - Coeff: 0.818D-02-0.362D-01-0.817D-01 0.211D+00 0.889D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=4.88D-08 MaxDP=1.41D-06 DE=-1.38D-09 OVMax= 8.47D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -230.673033875415 Delta-E= -0.000000000075 Rises=F Damp=F - DIIS: error= 1.66D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.673033875415 IErMin=12 ErrMin= 1.66D-07 - ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 1.41D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.165D-04 0.203D-03-0.486D-04-0.953D-03-0.996D-03 0.297D-02 - Coeff-Com: 0.297D-02-0.194D-02-0.227D-01-0.235D-01 0.207D+00 0.837D+00 - Coeff: -0.165D-04 0.203D-03-0.486D-04-0.953D-03-0.996D-03 0.297D-02 - Coeff: 0.297D-02-0.194D-02-0.227D-01-0.235D-01 0.207D+00 0.837D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.33D-08 MaxDP=4.37D-07 DE=-7.46D-11 OVMax= 1.98D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.673033875423 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 4.73D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.673033875423 IErMin=13 ErrMin= 4.73D-08 - ErrMax= 4.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 1.81D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.262D-05-0.534D-04 0.696D-04 0.396D-03-0.106D-04-0.158D-02 - Coeff-Com: -0.658D-03 0.546D-02 0.663D-02-0.372D-01-0.958D-01 0.183D+00 - Coeff-Com: 0.940D+00 - Coeff: 0.262D-05-0.534D-04 0.696D-04 0.396D-03-0.106D-04-0.158D-02 - Coeff: -0.658D-03 0.546D-02 0.663D-02-0.372D-01-0.958D-01 0.183D+00 - Coeff: 0.940D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=7.50D-09 MaxDP=2.35D-07 DE=-8.53D-12 OVMax= 9.34D-07 - - SCF Done: E(UM062X) = -230.673033875 A.U. after 13 cycles - NFock= 13 Conv=0.75D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 - = 0.000000000000E+00 - KE= 2.294651676527D+02 PE=-8.029089865504D+02 EE= 2.119447955633D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:35:54 2019, MaxMem= 671088640 cpu: 139.8 elap: 19.1 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:35:54 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:35:54 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:35:58 2019, MaxMem= 671088640 cpu: 69.9 elap: 3.5 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-3.53940637D-01 2.51678482D-01 7.10256622D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001597808 -0.000066972 -0.000086816 - 2 8 0.004611018 -0.007254713 0.006983757 - 3 6 -0.006865326 -0.007917466 -0.000065795 - 4 6 0.000345799 0.001268838 -0.000727861 - 5 1 0.002488141 0.014404247 -0.005882901 - 6 1 -0.000304702 0.000068955 0.000160047 - 7 1 0.000611810 0.000254173 -0.000332438 - 8 1 0.000345523 -0.000370122 0.000350597 - 9 1 -0.000130926 -0.000276269 -0.000240885 - 10 1 0.000045974 0.000035609 0.000139743 - 11 1 0.000450497 -0.000146281 -0.000297448 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.014404247 RMS 0.003842086 - Leave Link 716 at Thu May 23 11:35:58 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.019592725 RMS 0.003320045 - Search for a local minimum. - Step number 38 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .66161D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 35 37 36 38 - DE= -1.27D-04 DEPred=-1.12D-04 R= 1.14D+00 - TightC=F SS= 1.41D+00 RLast= 7.09D-01 DXNew= 1.9317D-01 2.1269D+00 - Trust test= 1.14D+00 RLast= 7.09D-01 DXMaxT set to 1.93D-01 - ITU= 1 -1 0 0 -1 0 1 1 1 -1 1 0 1 1 0 1 0 -1 -1 0 - ITU= 0 -1 -1 1 0 -1 -1 1 -1 0 -1 1 1 1 1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00000 0.00424 0.01497 0.03123 0.04220 - Eigenvalues --- 0.04743 0.05557 0.05899 0.10276 0.13265 - Eigenvalues --- 0.14690 0.15746 0.16673 0.17972 0.24044 - Eigenvalues --- 0.29820 0.32627 0.32943 0.33300 0.34710 - Eigenvalues --- 0.40692 0.50252 0.55452 0.967151000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-3.27341348D-04 EMin= 7.16463739D-08 - Skip linear search -- no minimum in search direction. - Iteration 1 RMS(Cart)= 0.04116970 RMS(Int)= 0.07831737 - Iteration 2 RMS(Cart)= 0.04207961 RMS(Int)= 0.03063409 - Iteration 3 RMS(Cart)= 0.09318568 RMS(Int)= 0.00584577 - Iteration 4 RMS(Cart)= 0.00662620 RMS(Int)= 0.00001904 - Iteration 5 RMS(Cart)= 0.00004767 RMS(Int)= 0.00000921 - Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000921 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.35D-01 DCOld= 1.00D+10 DXMaxT= 1.93D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62470 0.00005 0.00000 -0.00357 -0.00357 2.62114 - R2 1.82246 0.00056 0.00000 -0.00328 -0.00328 1.81919 - R3 2.19858 0.00083 0.00000 0.00000 0.00000 2.19858 - R4 2.82864 -0.00004 0.00000 -0.00093 -0.00093 2.82771 - R5 2.58636 0.00544 0.00000 0.00000 0.00000 2.58636 - R6 2.05227 -0.00025 0.00000 0.00259 0.00259 2.05486 - R7 2.05614 -0.00047 0.00000 0.00201 0.00201 2.05815 - R8 2.06880 -0.00057 0.00000 0.00116 0.00116 2.06997 - R9 2.05976 -0.00032 0.00000 0.00004 0.00004 2.05980 - R10 2.05570 0.00013 0.00000 -0.00081 -0.00081 2.05488 - A1 1.79997 -0.00006 0.00000 0.00353 0.00353 1.80350 - A2 1.86264 -0.00324 0.00000 -0.00944 -0.00944 1.85320 - A3 1.83518 -0.00068 0.00000 0.00485 0.00486 1.84004 - A4 2.02891 -0.00069 0.00000 0.00535 0.00535 2.03426 - A5 2.03121 0.00109 0.00000 -0.00996 -0.00996 2.02125 - A6 1.71334 0.00063 0.00000 -0.02003 -0.02002 1.69332 - A7 1.82210 -0.00022 0.00000 0.00649 0.00652 1.82862 - A8 1.98028 -0.00024 0.00000 0.01096 0.01097 1.99125 - A9 1.92904 -0.00010 0.00000 -0.00363 -0.00363 1.92540 - A10 1.93088 -0.00014 0.00000 -0.00544 -0.00545 1.92543 - A11 1.94771 0.00004 0.00000 -0.00067 -0.00068 1.94703 - A12 1.87649 0.00014 0.00000 0.01226 0.01226 1.88875 - A13 1.87847 -0.00000 0.00000 0.00199 0.00199 1.88046 - A14 1.89899 0.00006 0.00000 -0.00383 -0.00385 1.89513 - A15 2.57727 0.01959 0.00000 0.00000 0.00000 2.57727 - D1 -1.67889 -0.00019 0.00000 0.03188 0.03188 -1.64701 - D2 -0.22039 0.00042 0.00000 -0.58920 -0.58920 -0.80959 - D3 2.96255 0.00022 0.00000 0.02443 0.02443 2.98698 - D4 0.88614 0.00019 0.00000 0.01497 0.01498 0.90112 - D5 -1.23087 0.00017 0.00000 0.02407 0.02407 -1.20680 - D6 1.08959 0.00017 0.00000 0.04317 0.04317 1.13276 - D7 -0.98682 0.00014 0.00000 0.03371 0.03372 -0.95310 - D8 -3.10383 0.00013 0.00000 0.04281 0.04281 -3.06103 - D9 -1.31438 0.00006 0.00000 0.03044 0.03043 -1.28395 - D10 2.89240 0.00003 0.00000 0.02098 0.02098 2.91338 - D11 0.77539 0.00002 0.00000 0.03008 0.03007 0.80545 - D12 -1.07795 0.00101 0.00000 0.36493 0.36494 -0.71301 - D13 1.01844 0.00029 0.00000 0.36436 0.36438 1.38282 - D14 3.05836 0.00021 0.00000 0.37079 0.37076 -2.85406 - Item Value Threshold Converged? - Maximum Force 0.003238 0.002500 NO - RMS Force 0.000662 0.001667 YES - Maximum Displacement 0.435272 0.010000 NO - RMS Displacement 0.123958 0.006667 NO - Predicted change in Energy=-2.882509D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:35:58 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.881583 0.992560 -0.178444 - 2 8 0 1.640407 -0.026731 0.730828 - 3 6 0 -0.420758 -0.727267 -0.354760 - 4 6 0 -1.257875 0.306336 0.330797 - 5 1 0 0.797061 -0.681140 0.268114 - 6 1 0 -0.068308 -0.482827 -1.353975 - 7 1 0 -0.752397 -1.758325 -0.240186 - 8 1 0 -2.201793 0.448786 -0.206402 - 9 1 0 -0.733386 1.261484 0.357325 - 10 1 0 -1.497690 0.014246 1.350409 - 11 1 0 2.613257 0.652878 -0.703808 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.387045 0.000000 - 3 C 2.879178 2.432623 0.000000 - 4 C 3.253679 2.944656 1.496358 0.000000 - 5 H 2.043740 1.163438 1.368643 2.280746 0.000000 - 6 H 2.713064 2.733887 1.087383 2.208236 1.849152 - 7 H 3.809072 3.109147 1.089124 2.200989 1.954358 - 8 H 4.119518 3.983343 2.139438 1.095379 3.239603 - 9 H 2.682803 2.726518 2.135400 1.090000 2.474675 - 10 H 3.835879 3.198939 2.148773 1.087398 2.630743 - 11 H 0.962672 1.861850 3.351400 4.021960 2.454140 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.826307 0.000000 - 8 H 2.595493 2.640687 0.000000 - 9 H 2.532489 3.078413 1.770448 0.000000 - 10 H 3.099017 2.495488 1.763022 1.768044 0.000000 - 11 H 2.983846 4.166109 4.844973 3.563204 4.639778 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 2.00D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.571159 -0.456338 0.389051 - 2 8 0 1.115607 0.302069 -0.679212 - 3 6 0 -1.060279 0.710533 0.328921 - 4 6 0 -1.637328 -0.589958 -0.134572 - 5 1 0 0.142514 0.824876 -0.314040 - 6 1 0 -0.671241 0.735462 1.344023 - 7 1 0 -1.614023 1.603733 0.042998 - 8 1 0 -2.530066 -0.839463 0.449057 - 9 1 0 -0.911415 -1.393009 -0.007060 - 10 1 0 -1.927132 -0.547849 -1.181795 - 11 1 0 2.202875 0.126946 0.822009 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.5569795 3.6371670 3.4681767 - Leave Link 202 at Thu May 23 11:35:58 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.1832996426 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:35:58 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.78D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:35:58 2019, MaxMem= 671088640 cpu: 3.8 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:35:58 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.996087 0.087305 -0.009618 -0.009810 Ang= 10.14 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.611901592090 - Leave Link 401 at Thu May 23 11:35:59 2019, MaxMem= 671088640 cpu: 10.4 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.648613172110 - DIIS: error= 6.75D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.648613172110 IErMin= 1 ErrMin= 6.75D-03 - ErrMax= 6.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-02 BMatP= 6.54D-02 - IDIUse=3 WtCom= 9.32D-01 WtEn= 6.75D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.836 Goal= None Shift= 0.000 - Gap= 0.876 Goal= None Shift= 0.000 - GapD= 0.836 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=6.00D-04 MaxDP=1.68D-02 OVMax= 4.54D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.671317139276 Delta-E= -0.022703967165 Rises=F Damp=F - DIIS: error= 1.56D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.671317139276 IErMin= 2 ErrMin= 1.56D-03 - ErrMax= 1.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-03 BMatP= 6.54D-02 - IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 - Coeff-Com: -0.131D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.129D+00 0.113D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=1.94D-04 MaxDP=4.78D-03 DE=-2.27D-02 OVMax= 1.97D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.672693102043 Delta-E= -0.001375962768 Rises=F Damp=F - DIIS: error= 1.47D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.672693102043 IErMin= 3 ErrMin= 1.47D-03 - ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-03 BMatP= 3.24D-03 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 - Coeff-Com: -0.913D-01 0.550D+00 0.541D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.900D-01 0.542D+00 0.548D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=6.92D-05 MaxDP=2.75D-03 DE=-1.38D-03 OVMax= 9.08D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.673077727447 Delta-E= -0.000384625404 Rises=F Damp=F - DIIS: error= 3.61D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.673077727447 IErMin= 4 ErrMin= 3.61D-04 - ErrMax= 3.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-04 BMatP= 2.03D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 - Coeff-Com: 0.792D-03-0.867D-01 0.204D+00 0.882D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.789D-03-0.863D-01 0.203D+00 0.883D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=4.13D-05 MaxDP=1.42D-03 DE=-3.85D-04 OVMax= 7.93D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.673165752490 Delta-E= -0.000088025043 Rises=F Damp=F - DIIS: error= 1.76D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.673165752490 IErMin= 5 ErrMin= 1.76D-04 - ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-05 BMatP= 2.37D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 - Coeff-Com: 0.120D-01-0.116D+00 0.296D-01 0.437D+00 0.638D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.120D-01-0.116D+00 0.295D-01 0.436D+00 0.638D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.69D-05 MaxDP=5.26D-04 DE=-8.80D-05 OVMax= 4.05D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.673186772309 Delta-E= -0.000021019819 Rises=F Damp=F - DIIS: error= 9.52D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.673186772309 IErMin= 6 ErrMin= 9.52D-05 - ErrMax= 9.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-06 BMatP= 5.07D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.612D-03 0.108D-01-0.480D-01-0.165D+00 0.508D-01 0.115D+01 - Coeff: 0.612D-03 0.108D-01-0.480D-01-0.165D+00 0.508D-01 0.115D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.63D-05 MaxDP=6.12D-04 DE=-2.10D-05 OVMax= 5.20D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.673197424453 Delta-E= -0.000010652144 Rises=F Damp=F - DIIS: error= 4.89D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.673197424453 IErMin= 7 ErrMin= 4.89D-05 - ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 6.91D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.334D-02 0.385D-01-0.235D-01-0.183D+00-0.197D+00 0.400D+00 - Coeff-Com: 0.969D+00 - Coeff: -0.334D-02 0.385D-01-0.235D-01-0.183D+00-0.197D+00 0.400D+00 - Coeff: 0.969D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.05D-05 MaxDP=4.56D-04 DE=-1.07D-05 OVMax= 3.30D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.673201055899 Delta-E= -0.000003631446 Rises=F Damp=F - DIIS: error= 2.69D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.673201055899 IErMin= 8 ErrMin= 2.69D-05 - ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 2.38D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.873D-03 0.491D-02 0.899D-02 0.117D-01-0.585D-01-0.225D+00 - Coeff-Com: 0.192D+00 0.107D+01 - Coeff: -0.873D-03 0.491D-02 0.899D-02 0.117D-01-0.585D-01-0.225D+00 - Coeff: 0.192D+00 0.107D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=5.46D-06 MaxDP=2.35D-04 DE=-3.63D-06 OVMax= 1.69D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.673201849926 Delta-E= -0.000000794027 Rises=F Damp=F - DIIS: error= 8.63D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.673201849926 IErMin= 9 ErrMin= 8.63D-06 - ErrMax= 8.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-08 BMatP= 4.59D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.535D-03-0.753D-02 0.671D-02 0.406D-01 0.327D-01-0.134D+00 - Coeff-Com: -0.173D+00 0.180D+00 0.105D+01 - Coeff: 0.535D-03-0.753D-02 0.671D-02 0.406D-01 0.327D-01-0.134D+00 - Coeff: -0.173D+00 0.180D+00 0.105D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=2.35D-06 MaxDP=1.03D-04 DE=-7.94D-07 OVMax= 6.69D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.673201958285 Delta-E= -0.000000108359 Rises=F Damp=F - DIIS: error= 1.71D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.673201958285 IErMin=10 ErrMin= 1.71D-06 - ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-09 BMatP= 6.82D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.760D-04-0.481D-03-0.122D-02-0.159D-02 0.724D-02 0.216D-01 - Coeff-Com: -0.157D-01-0.118D+00 0.212D-01 0.109D+01 - Coeff: 0.760D-04-0.481D-03-0.122D-02-0.159D-02 0.724D-02 0.216D-01 - Coeff: -0.157D-01-0.118D+00 0.212D-01 0.109D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=4.68D-07 MaxDP=1.76D-05 DE=-1.08D-07 OVMax= 1.12D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.673201963049 Delta-E= -0.000000004764 Rises=F Damp=F - DIIS: error= 6.07D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.673201963049 IErMin=11 ErrMin= 6.07D-07 - ErrMax= 6.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-10 BMatP= 4.58D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.366D-04 0.592D-03-0.677D-03-0.334D-02-0.196D-02 0.134D-01 - Coeff-Com: 0.115D-01-0.309D-01-0.720D-01 0.107D+00 0.976D+00 - Coeff: -0.366D-04 0.592D-03-0.677D-03-0.334D-02-0.196D-02 0.134D-01 - Coeff: 0.115D-01-0.309D-01-0.720D-01 0.107D+00 0.976D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=9.64D-08 MaxDP=2.66D-06 DE=-4.76D-09 OVMax= 1.41D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.673201963322 Delta-E= -0.000000000273 Rises=F Damp=F - DIIS: error= 2.44D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.673201963322 IErMin=12 ErrMin= 2.44D-07 - ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-11 BMatP= 3.44D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.123D-04 0.145D-03-0.398D-04-0.483D-03-0.877D-03 0.871D-03 - Coeff-Com: 0.311D-02 0.200D-02-0.102D-01-0.705D-01 0.182D+00 0.894D+00 - Coeff: -0.123D-04 0.145D-03-0.398D-04-0.483D-03-0.877D-03 0.871D-03 - Coeff: 0.311D-02 0.200D-02-0.102D-01-0.705D-01 0.182D+00 0.894D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=3.08D-08 MaxDP=7.40D-07 DE=-2.73D-10 OVMax= 4.55D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.673201963363 Delta-E= -0.000000000041 Rises=F Damp=F - DIIS: error= 1.55D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.673201963363 IErMin=13 ErrMin= 1.55D-07 - ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 6.20D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.688D-05-0.117D-03 0.131D-03 0.718D-03 0.363D-03-0.310D-02 - Coeff-Com: -0.201D-02 0.717D-02 0.165D-01-0.434D-01-0.188D+00 0.213D+00 - Coeff-Com: 0.998D+00 - Coeff: 0.688D-05-0.117D-03 0.131D-03 0.718D-03 0.363D-03-0.310D-02 - Coeff: -0.201D-02 0.717D-02 0.165D-01-0.434D-01-0.188D+00 0.213D+00 - Coeff: 0.998D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=2.07D-08 MaxDP=5.42D-07 DE=-4.08D-11 OVMax= 3.02D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.673201963379 Delta-E= -0.000000000016 Rises=F Damp=F - DIIS: error= 5.34D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.673201963379 IErMin=14 ErrMin= 5.34D-08 - ErrMax= 5.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 1.79D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.248D-05-0.269D-04-0.972D-05 0.110D-03 0.210D-03-0.222D-03 - Coeff-Com: -0.416D-03-0.618D-03 0.124D-02 0.156D-01-0.217D-01-0.195D+00 - Coeff-Com: -0.825D-01 0.128D+01 - Coeff: 0.248D-05-0.269D-04-0.972D-05 0.110D-03 0.210D-03-0.222D-03 - Coeff: -0.416D-03-0.618D-03 0.124D-02 0.156D-01-0.217D-01-0.195D+00 - Coeff: -0.825D-01 0.128D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=1.14D-08 MaxDP=3.42D-07 DE=-1.59D-11 OVMax= 1.53D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.673201963379 Delta-E= -0.000000000000 Rises=F Damp=F - DIIS: error= 1.43D-08 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -230.673201963379 IErMin=15 ErrMin= 1.43D-08 - ErrMax= 1.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-13 BMatP= 2.83D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.336D-06 0.850D-05-0.145D-04-0.549D-04-0.104D-04 0.288D-03 - Coeff-Com: 0.157D-03-0.838D-03-0.160D-02 0.702D-02 0.196D-01-0.535D-01 - Coeff-Com: -0.137D+00 0.186D+00 0.979D+00 - Coeff: -0.336D-06 0.850D-05-0.145D-04-0.549D-04-0.104D-04 0.288D-03 - Coeff: 0.157D-03-0.838D-03-0.160D-02 0.702D-02 0.196D-01-0.535D-01 - Coeff: -0.137D+00 0.186D+00 0.979D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=2.66D-09 MaxDP=7.39D-08 DE=-1.14D-13 OVMax= 3.90D-07 - - SCF Done: E(UM062X) = -230.673201963 A.U. after 15 cycles - NFock= 15 Conv=0.27D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 - = 0.000000000000E+00 - KE= 2.294684247093D+02 PE=-8.016490016983D+02 EE= 2.113240753831D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:36:19 2019, MaxMem= 671088640 cpu: 131.2 elap: 19.9 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:36:19 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:36:19 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:36:22 2019, MaxMem= 671088640 cpu: 60.1 elap: 3.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-2.40108724D-01 4.54424451D-01 5.79053430D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.003243324 0.002441694 -0.001731176 - 2 8 0.004595749 -0.009399654 0.006008770 - 3 6 -0.004643684 -0.008728872 -0.001612967 - 4 6 0.000661309 0.002082629 -0.001767217 - 5 1 0.000650513 0.013596712 0.000031525 - 6 1 -0.000906019 0.000183701 0.000279438 - 7 1 0.001770815 0.000903717 -0.001010529 - 8 1 0.000708146 0.000585581 0.000704951 - 9 1 -0.001343338 -0.000315794 -0.000531844 - 10 1 0.000132103 -0.000313144 0.000508605 - 11 1 0.001617730 -0.001036570 -0.000879555 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013596712 RMS 0.003785471 - Leave Link 716 at Thu May 23 11:36:22 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.015299783 RMS 0.002893967 - Search for a local minimum. - Step number 39 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .13687D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 38 39 - DE= -1.68D-04 DEPred=-2.88D-04 R= 5.83D-01 - TightC=F SS= 1.41D+00 RLast= 8.72D-01 DXNew= 3.2488D-01 2.6173D+00 - Trust test= 5.83D-01 RLast= 8.72D-01 DXMaxT set to 3.25D-01 - ITU= 1 1 -1 0 0 -1 0 1 1 1 -1 1 0 1 1 0 1 0 -1 -1 - ITU= 0 0 -1 -1 1 0 -1 -1 1 -1 0 -1 1 1 1 1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00000 0.00101 0.01261 0.03127 0.04159 - Eigenvalues --- 0.04652 0.05562 0.05601 0.10288 0.12798 - Eigenvalues --- 0.13293 0.16136 0.16633 0.18048 0.24204 - Eigenvalues --- 0.28040 0.32400 0.32711 0.33351 0.34149 - Eigenvalues --- 0.38508 0.48707 0.55616 0.895281000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-1.17265623D-03 EMin= 4.57802935D-06 - Quartic linear search produced a step of -0.19854. - Iteration 1 RMS(Cart)= 0.16027995 RMS(Int)= 0.04450420 - Iteration 2 RMS(Cart)= 0.06035498 RMS(Int)= 0.00470368 - Iteration 3 RMS(Cart)= 0.00538721 RMS(Int)= 0.00029190 - Iteration 4 RMS(Cart)= 0.00003305 RMS(Int)= 0.00029080 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029080 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.79D-01 DCOld= 1.00D+10 DXMaxT= 3.25D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62114 0.00251 0.00071 0.01283 0.01354 2.63468 - R2 1.81919 0.00210 0.00065 -0.00872 -0.00807 1.81112 - R3 2.19858 -0.00107 -0.00000 0.00000 0.00000 2.19858 - R4 2.82771 0.00089 0.00018 0.00490 0.00508 2.83279 - R5 2.58636 0.00489 0.00000 0.00000 0.00000 2.58636 - R6 2.05486 -0.00050 -0.00051 0.00257 0.00206 2.05691 - R7 2.05815 -0.00151 -0.00040 -0.00590 -0.00629 2.05185 - R8 2.06997 -0.00091 -0.00023 -0.00584 -0.00607 2.06390 - R9 2.05980 -0.00093 -0.00001 -0.00926 -0.00927 2.05053 - R10 2.05488 0.00057 0.00016 -0.00173 -0.00157 2.05332 - A1 1.80350 -0.00066 -0.00070 -0.01920 -0.01990 1.78360 - A2 1.85320 -0.00590 0.00187 -0.18525 -0.18337 1.66983 - A3 1.84004 -0.00047 -0.00097 -0.05127 -0.05243 1.78761 - A4 2.03426 -0.00145 -0.00106 0.00191 0.00117 2.03544 - A5 2.02125 0.00216 0.00198 0.01120 0.01224 2.03349 - A6 1.69332 0.00104 0.00397 0.05003 0.05422 1.74754 - A7 1.82862 -0.00094 -0.00129 -0.02725 -0.02885 1.79976 - A8 1.99125 -0.00056 -0.00218 0.00859 0.00647 1.99772 - A9 1.92540 0.00096 0.00072 -0.01505 -0.01432 1.91109 - A10 1.92543 0.00083 0.00108 -0.01104 -0.00997 1.91546 - A11 1.94703 -0.00068 0.00013 0.00637 0.00646 1.95349 - A12 1.88875 -0.00108 -0.00243 0.05294 0.05055 1.93930 - A13 1.88046 -0.00010 -0.00040 -0.00659 -0.00700 1.87346 - A14 1.89513 0.00002 0.00077 -0.02507 -0.02438 1.87075 - A15 2.57727 0.01530 0.00000 0.00000 0.00000 2.57727 - D1 -1.64701 -0.00002 -0.00633 -0.35146 -0.35779 -2.00480 - D2 -0.80959 0.00109 0.11698 -0.31452 -0.19754 -1.00713 - D3 2.98698 0.00029 -0.00485 0.29296 0.28807 -3.00813 - D4 0.90112 0.00049 -0.00297 0.24382 0.24086 1.14198 - D5 -1.20680 0.00036 -0.00478 0.27880 0.27398 -0.93282 - D6 1.13276 -0.00005 -0.00857 0.26296 0.25440 1.38716 - D7 -0.95310 0.00015 -0.00669 0.21382 0.20719 -0.74591 - D8 -3.06103 0.00002 -0.00850 0.24880 0.24031 -2.82071 - D9 -1.28395 -0.00003 -0.00604 0.23125 0.22519 -1.05876 - D10 2.91338 0.00017 -0.00417 0.18211 0.17797 3.09135 - D11 0.80545 0.00004 -0.00597 0.21709 0.21110 1.01655 - D12 -0.71301 0.00136 -0.07245 -0.01760 -0.08893 -0.80194 - D13 1.38282 0.00006 -0.07234 -0.01150 -0.08406 1.29876 - D14 -2.85406 -0.00042 -0.07361 0.00823 -0.06628 -2.92034 - Item Value Threshold Converged? - Maximum Force 0.005898 0.002500 NO - RMS Force 0.001369 0.001667 YES - Maximum Displacement 0.378929 0.010000 NO - RMS Displacement 0.186841 0.006667 NO - Predicted change in Energy=-1.050069D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:36:22 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.883532 0.792107 -0.351486 - 2 8 0 1.568468 0.056883 0.790444 - 3 6 0 -0.420471 -0.658237 -0.413874 - 4 6 0 -1.287094 0.302555 0.343086 - 5 1 0 0.756955 -0.603607 0.281732 - 6 1 0 -0.077822 -0.336650 -1.395680 - 7 1 0 -0.693413 -1.707479 -0.354367 - 8 1 0 -2.309626 0.248266 -0.036795 - 9 1 0 -0.888406 1.307458 0.250092 - 10 1 0 -1.322662 0.068114 1.403465 - 11 1 0 2.790639 0.530591 -0.516718 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.394211 0.000000 - 3 C 2.723200 2.432623 0.000000 - 4 C 3.282523 2.900813 1.499048 0.000000 - 5 H 1.902146 1.163438 1.368643 2.236745 0.000000 - 6 H 2.492256 2.764829 1.088472 2.212291 1.892572 - 7 H 3.590067 3.088635 1.085793 2.208876 1.930472 - 8 H 4.239973 3.969958 2.129048 1.092168 3.198604 - 9 H 2.882902 2.809297 2.126916 1.085095 2.521981 - 10 H 3.726084 2.955428 2.155054 1.086568 2.456482 - 11 H 0.958403 1.851155 3.425655 4.173628 2.461665 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.828239 0.000000 - 8 H 2.677620 2.556938 0.000000 - 9 H 2.463474 3.081110 1.795567 0.000000 - 10 H 3.090093 2.576559 1.755250 1.747805 0.000000 - 11 H 3.122939 4.144144 5.130569 3.837563 4.562919 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.03D+00 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.540574 0.080558 0.567958 - 2 8 0 1.082238 -0.422499 -0.648877 - 3 6 0 -0.985150 0.770851 -0.180394 - 4 6 0 -1.676123 -0.489089 0.246515 - 5 1 0 0.172801 0.297872 -0.735933 - 6 1 0 -0.576220 1.395322 0.611806 - 7 1 0 -1.442781 1.321982 -0.996345 - 8 1 0 -2.686207 -0.253025 0.588323 - 9 1 0 -1.102275 -0.974913 1.028887 - 10 1 0 -1.768486 -1.198342 -0.571446 - 11 1 0 2.388314 0.456060 0.325328 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.9701492 3.6614544 3.5768477 - Leave Link 202 at Thu May 23 11:36:22 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.9432037165 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:36:23 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.54D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:36:23 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:36:23 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.922226 0.386385 0.001831 0.014228 Ang= 45.49 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.604374743341 - Leave Link 401 at Thu May 23 11:36:23 2019, MaxMem= 671088640 cpu: 8.8 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.608915301171 - DIIS: error= 1.26D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.608915301171 IErMin= 1 ErrMin= 1.26D-02 - ErrMax= 1.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-01 BMatP= 1.79D-01 - IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.79D-03 MaxDP=4.76D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 1 IDiag 1: - E= -230.516407915573 Delta-E= 0.092507385598 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 3.11D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.608915301171 IErMin= 1 ErrMin= 1.26D-02 - ErrMax= 3.11D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.10D-01 BMatP= 1.79D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.812D+00 0.188D+00 - Coeff: 0.812D+00 0.188D+00 - Gap= 0.403 Goal= None Shift= 0.000 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=1.05D-03 MaxDP=3.46D-02 DE= 9.25D-02 OVMax= 2.29D-01 - - Cycle 3 Pass 1 IDiag 1: - E= -230.662108907616 Delta-E= -0.145700992043 Rises=F Damp=F - DIIS: error= 8.04D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.662108907616 IErMin= 3 ErrMin= 8.04D-03 - ErrMax= 8.04D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.36D-02 BMatP= 1.79D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.548D-01 0.135D+00 0.920D+00 - Coeff: -0.548D-01 0.135D+00 0.920D+00 - Gap= 0.362 Goal= None Shift= 0.000 - Gap= 0.267 Goal= None Shift= 0.000 - RMSDP=3.24D-04 MaxDP=9.05D-03 DE=-1.46D-01 OVMax= 2.38D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -230.668222692971 Delta-E= -0.006113785354 Rises=F Damp=F - DIIS: error= 1.67D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.668222692971 IErMin= 4 ErrMin= 1.67D-03 - ErrMax= 1.67D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.77D-03 BMatP= 2.36D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.396D-01 0.233D-01 0.292D+00 0.725D+00 - Coeff: -0.396D-01 0.233D-01 0.292D+00 0.725D+00 - Gap= 0.364 Goal= None Shift= 0.000 - Gap= 0.266 Goal= None Shift= 0.000 - RMSDP=9.38D-05 MaxDP=3.23D-03 DE=-6.11D-03 OVMax= 1.12D-02 - - Cycle 5 Pass 1 IDiag 1: - E= -230.668682467785 Delta-E= -0.000459774815 Rises=F Damp=F - DIIS: error= 7.75D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.668682467785 IErMin= 5 ErrMin= 7.75D-04 - ErrMax= 7.75D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-03 BMatP= 2.77D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.126D-01-0.461D-02 0.428D-01 0.406D+00 0.568D+00 - Coeff: -0.126D-01-0.461D-02 0.428D-01 0.406D+00 0.568D+00 - Gap= 0.362 Goal= None Shift= 0.000 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=4.36D-05 MaxDP=1.25D-03 DE=-4.60D-04 OVMax= 4.97D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.668885365569 Delta-E= -0.000202897783 Rises=F Damp=F - DIIS: error= 2.20D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.668885365569 IErMin= 6 ErrMin= 2.20D-04 - ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.28D-05 BMatP= 1.05D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.224D-02-0.407D-02-0.387D-01-0.146D-01 0.135D+00 0.920D+00 - Coeff: 0.224D-02-0.407D-02-0.387D-01-0.146D-01 0.135D+00 0.920D+00 - Gap= 0.363 Goal= None Shift= 0.000 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=2.57D-05 MaxDP=5.68D-04 DE=-2.03D-04 OVMax= 5.51D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.668913451002 Delta-E= -0.000028085433 Rises=F Damp=F - DIIS: error= 1.10D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.668913451002 IErMin= 7 ErrMin= 1.10D-04 - ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-05 BMatP= 5.28D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.211D-02-0.370D-03-0.199D-01-0.650D-01-0.373D-01 0.354D+00 - Coeff-Com: 0.767D+00 - Coeff: 0.211D-02-0.370D-03-0.199D-01-0.650D-01-0.373D-01 0.354D+00 - Coeff: 0.767D+00 - Gap= 0.363 Goal= None Shift= 0.000 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.16D-05 MaxDP=2.96D-04 DE=-2.81D-05 OVMax= 1.80D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.668919353184 Delta-E= -0.000005902181 Rises=F Damp=F - DIIS: error= 4.46D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.668919353184 IErMin= 8 ErrMin= 4.46D-05 - ErrMax= 4.46D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-06 BMatP= 1.35D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.736D-03 0.472D-03 0.163D-04-0.220D-01-0.419D-01-0.418D-01 - Coeff-Com: 0.225D+00 0.879D+00 - Coeff: 0.736D-03 0.472D-03 0.163D-04-0.220D-01-0.419D-01-0.418D-01 - Coeff: 0.225D+00 0.879D+00 - Gap= 0.364 Goal= None Shift= 0.000 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=6.03D-06 MaxDP=1.61D-04 DE=-5.90D-06 OVMax= 1.55D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.668920819415 Delta-E= -0.000001466232 Rises=F Damp=F - DIIS: error= 2.13D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.668920819415 IErMin= 9 ErrMin= 2.13D-05 - ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.96D-07 BMatP= 1.77D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.286D-03 0.770D-05 0.332D-02 0.121D-01 0.555D-02-0.545D-01 - Coeff-Com: -0.184D+00 0.753D-01 0.114D+01 - Coeff: -0.286D-03 0.770D-05 0.332D-02 0.121D-01 0.555D-02-0.545D-01 - Coeff: -0.184D+00 0.753D-01 0.114D+01 - Gap= 0.364 Goal= None Shift= 0.000 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=3.50D-06 MaxDP=9.77D-05 DE=-1.47D-06 OVMax= 7.13D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.668921124164 Delta-E= -0.000000304749 Rises=F Damp=F - DIIS: error= 8.95D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.668921124164 IErMin=10 ErrMin= 8.95D-06 - ErrMax= 8.95D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.13D-08 BMatP= 3.96D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.188D-03-0.426D-04 0.101D-02 0.678D-02 0.694D-02-0.802D-02 - Coeff-Com: -0.899D-01-0.785D-01 0.363D+00 0.799D+00 - Coeff: -0.188D-03-0.426D-04 0.101D-02 0.678D-02 0.694D-02-0.802D-02 - Coeff: -0.899D-01-0.785D-01 0.363D+00 0.799D+00 - Gap= 0.364 Goal= None Shift= 0.000 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=7.95D-07 MaxDP=2.63D-05 DE=-3.05D-07 OVMax= 1.91D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.668921154494 Delta-E= -0.000000030330 Rises=F Damp=F - DIIS: error= 3.11D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.668921154494 IErMin=11 ErrMin= 3.11D-06 - ErrMax= 3.11D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.14D-09 BMatP= 5.13D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.291D-04-0.889D-05-0.587D-03-0.143D-02-0.357D-03 0.109D-01 - Coeff-Com: 0.202D-01-0.202D-01-0.193D+00 0.123D+00 0.106D+01 - Coeff: 0.291D-04-0.889D-05-0.587D-03-0.143D-02-0.357D-03 0.109D-01 - Coeff: 0.202D-01-0.202D-01-0.193D+00 0.123D+00 0.106D+01 - Gap= 0.364 Goal= None Shift= 0.000 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=4.43D-07 MaxDP=1.75D-05 DE=-3.03D-08 OVMax= 9.74D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.668921160722 Delta-E= -0.000000006228 Rises=F Damp=F - DIIS: error= 8.10D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.668921160722 IErMin=12 ErrMin= 8.10D-07 - ErrMax= 8.10D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.48D-10 BMatP= 8.14D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.180D-04 0.216D-05-0.169D-03-0.701D-03-0.527D-03 0.219D-02 - Coeff-Com: 0.821D-02 0.696D-02-0.546D-01-0.572D-01 0.846D-01 0.101D+01 - Coeff: 0.180D-04 0.216D-05-0.169D-03-0.701D-03-0.527D-03 0.219D-02 - Coeff: 0.821D-02 0.696D-02-0.546D-01-0.572D-01 0.846D-01 0.101D+01 - Gap= 0.364 Goal= None Shift= 0.000 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.24D-07 MaxDP=6.08D-06 DE=-6.23D-09 OVMax= 2.62D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.668921161320 Delta-E= -0.000000000598 Rises=F Damp=F - DIIS: error= 2.94D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.668921161320 IErMin=13 ErrMin= 2.94D-07 - ErrMax= 2.94D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-10 BMatP= 6.48D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.424D-05 0.749D-06 0.809D-04 0.218D-03 0.683D-04-0.157D-02 - Coeff-Com: -0.368D-02 0.368D-02 0.304D-01-0.186D-01-0.165D+00 0.355D-01 - Coeff-Com: 0.112D+01 - Coeff: -0.424D-05 0.749D-06 0.809D-04 0.218D-03 0.683D-04-0.157D-02 - Coeff: -0.368D-02 0.368D-02 0.304D-01-0.186D-01-0.165D+00 0.355D-01 - Coeff: 0.112D+01 - Gap= 0.364 Goal= None Shift= 0.000 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=5.82D-08 MaxDP=3.03D-06 DE=-5.98D-10 OVMax= 1.38D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.668921161458 Delta-E= -0.000000000137 Rises=F Damp=F - DIIS: error= 1.74D-07 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.668921161458 IErMin=14 ErrMin= 1.74D-07 - ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.96D-11 BMatP= 1.01D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.132D-05-0.150D-06 0.787D-05 0.456D-04 0.266D-04-0.195D-04 - Coeff-Com: -0.170D-03-0.209D-02 0.273D-02 0.836D-02 0.198D-01-0.129D+00 - Coeff-Com: -0.250D+00 0.135D+01 - Coeff: -0.132D-05-0.150D-06 0.787D-05 0.456D-04 0.266D-04-0.195D-04 - Coeff: -0.170D-03-0.209D-02 0.273D-02 0.836D-02 0.198D-01-0.129D+00 - Coeff: -0.250D+00 0.135D+01 - Gap= 0.364 Goal= None Shift= 0.000 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=3.44D-08 MaxDP=1.61D-06 DE=-1.37D-10 OVMax= 9.48D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.668921161493 Delta-E= -0.000000000035 Rises=F Damp=F - DIIS: error= 7.13D-08 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -230.668921161493 IErMin=15 ErrMin= 7.13D-08 - ErrMax= 7.13D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.38D-12 BMatP= 1.96D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.800D-06-0.755D-07-0.174D-04-0.485D-04-0.197D-04 0.359D-03 - Coeff-Com: 0.814D-03-0.855D-03-0.656D-02 0.291D-02 0.373D-01 0.720D-02 - Coeff-Com: -0.256D+00-0.102D+00 0.132D+01 - Coeff: 0.800D-06-0.755D-07-0.174D-04-0.485D-04-0.197D-04 0.359D-03 - Coeff: 0.814D-03-0.855D-03-0.656D-02 0.291D-02 0.373D-01 0.720D-02 - Coeff: -0.256D+00-0.102D+00 0.132D+01 - Gap= 0.364 Goal= None Shift= 0.000 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=2.07D-08 MaxDP=8.82D-07 DE=-3.55D-11 OVMax= 6.06D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.668921161505 Delta-E= -0.000000000012 Rises=F Damp=F - DIIS: error= 3.10D-08 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -230.668921161505 IErMin=16 ErrMin= 3.10D-08 - ErrMax= 3.10D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.31D-13 BMatP= 4.38D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.686D-07 0.366D-07 0.144D-05-0.182D-05 0.889D-06-0.534D-04 - Coeff-Com: -0.912D-04 0.425D-03 0.519D-03-0.214D-02-0.822D-02 0.220D-01 - Coeff-Com: 0.767D-01-0.230D+00-0.155D+00 0.130D+01 - Coeff: 0.686D-07 0.366D-07 0.144D-05-0.182D-05 0.889D-06-0.534D-04 - Coeff: -0.912D-04 0.425D-03 0.519D-03-0.214D-02-0.822D-02 0.220D-01 - Coeff: 0.767D-01-0.230D+00-0.155D+00 0.130D+01 - Gap= 0.364 Goal= None Shift= 0.000 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=8.25D-09 MaxDP=3.78D-07 DE=-1.21D-11 OVMax= 2.42D-06 - - SCF Done: E(UM062X) = -230.668921162 A.U. after 16 cycles - NFock= 16 Conv=0.83D-08 -V/T= 2.0050 - = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 - = 0.000000000000E+00 - KE= 2.295194760970D+02 PE=-8.032822774202D+02 EE= 2.121506764451D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7597, after 0.7500 - Leave Link 502 at Thu May 23 11:36:42 2019, MaxMem= 671088640 cpu: 151.1 elap: 19.1 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:36:43 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:36:43 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:36:46 2019, MaxMem= 671088640 cpu: 60.2 elap: 3.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-1.52634268D-01 5.85466693D-01-2.70595400D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.008637518 0.016847597 -0.001678389 - 2 8 -0.009896510 -0.015005219 -0.006619909 - 3 6 -0.008662198 -0.007481253 -0.001068953 - 4 6 0.002445995 -0.003219966 -0.002114209 - 5 1 0.006666022 0.008899113 0.011741821 - 6 1 0.000596062 -0.001134377 0.003360340 - 7 1 -0.000442964 -0.000944428 -0.000236098 - 8 1 -0.000853001 0.004345219 -0.000435918 - 9 1 -0.002890380 0.002651912 -0.001554411 - 10 1 -0.000249613 -0.002583696 0.001371079 - 11 1 0.004649069 -0.002374901 -0.002765353 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.016847597 RMS 0.006124593 - Leave Link 716 at Thu May 23 11:36:46 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.036043526 RMS 0.007452058 - Search for a local minimum. - Step number 40 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .67878D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 40 39 - DE= 4.28D-03 DEPred=-1.05D-03 R=-4.08D+00 - Trust test=-4.08D+00 RLast= 8.60D-01 DXMaxT set to 1.62D-01 - ITU= -1 1 1 -1 0 0 -1 0 1 1 1 -1 1 0 1 1 0 1 0 -1 - ITU= -1 0 0 -1 -1 1 0 -1 -1 1 -1 0 -1 1 1 1 1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00002 0.00348 0.01713 0.03199 0.04174 - Eigenvalues --- 0.04642 0.05654 0.06051 0.10323 0.13225 - Eigenvalues --- 0.15444 0.16422 0.17160 0.18377 0.23613 - Eigenvalues --- 0.30458 0.32240 0.32922 0.33298 0.35538 - Eigenvalues --- 0.41547 0.48188 0.55731 0.795901000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-3.53637626D-04 EMin= 1.93704103D-05 - Quartic linear search produced a step of -0.89201. - Iteration 1 RMS(Cart)= 0.13762084 RMS(Int)= 0.09496751 - Iteration 2 RMS(Cart)= 0.11838580 RMS(Int)= 0.04728095 - Iteration 3 RMS(Cart)= 0.10450653 RMS(Int)= 0.01532141 - Iteration 4 RMS(Cart)= 0.04282821 RMS(Int)= 0.00122233 - Iteration 5 RMS(Cart)= 0.00140717 RMS(Int)= 0.00020236 - Iteration 6 RMS(Cart)= 0.00000194 RMS(Int)= 0.00020236 - Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020236 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 7.60D-01 DCOld= 1.00D+10 DXMaxT= 1.62D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63468 0.01431 -0.01208 0.00737 -0.00471 2.62996 - R2 1.81112 0.00551 0.00720 0.00587 0.01307 1.82418 - R3 2.19858 -0.00275 0.00000 0.00000 -0.00000 2.19858 - R4 2.83279 0.00025 -0.00453 0.00457 0.00004 2.83283 - R5 2.58636 0.00932 -0.00000 0.00000 0.00000 2.58636 - R6 2.05691 -0.00320 -0.00183 -0.00392 -0.00576 2.05116 - R7 2.05185 0.00103 0.00561 -0.00647 -0.00086 2.05099 - R8 2.06390 0.00074 0.00541 -0.00199 0.00342 2.06732 - R9 2.05053 0.00152 0.00827 -0.00593 0.00234 2.05287 - R10 2.05332 0.00189 0.00140 0.00261 0.00401 2.05732 - A1 1.78360 0.00169 0.01775 -0.00954 0.00821 1.79181 - A2 1.66983 0.03604 0.16357 0.00734 0.17091 1.84074 - A3 1.78761 0.00429 0.04677 0.01303 0.05961 1.84722 - A4 2.03544 -0.00019 -0.00105 -0.01380 -0.01507 2.02037 - A5 2.03349 -0.00022 -0.01092 0.01711 0.00624 2.03973 - A6 1.74754 -0.00327 -0.04837 0.02500 -0.02326 1.72429 - A7 1.79976 -0.00071 0.02574 -0.02267 0.00245 1.80222 - A8 1.99772 0.00013 -0.00577 -0.01409 -0.02012 1.97759 - A9 1.91109 0.00363 0.01277 0.01089 0.02371 1.93479 - A10 1.91546 0.00269 0.00889 0.01004 0.01894 1.93440 - A11 1.95349 -0.00292 -0.00576 -0.00561 -0.01138 1.94211 - A12 1.93930 -0.00453 -0.04509 -0.02099 -0.06602 1.87328 - A13 1.87346 -0.00020 0.00624 -0.00016 0.00610 1.87956 - A14 1.87075 0.00105 0.02175 0.00488 0.02659 1.89734 - A15 2.57727 0.02031 -0.00000 0.00000 -0.00000 2.57727 - D1 -2.00480 0.00331 0.31915 0.03948 0.35863 -1.64617 - D2 -1.00713 0.00004 0.17620 0.50896 0.68516 -0.32197 - D3 -3.00813 -0.00196 -0.25696 -0.07081 -0.32806 2.94699 - D4 1.14198 -0.00041 -0.21485 -0.05825 -0.27335 0.86863 - D5 -0.93282 -0.00166 -0.24440 -0.06740 -0.31208 -1.24490 - D6 1.38716 -0.00057 -0.22693 -0.10283 -0.32968 1.05748 - D7 -0.74591 0.00097 -0.18481 -0.09027 -0.27496 -1.02088 - D8 -2.82071 -0.00027 -0.21436 -0.09941 -0.31370 -3.13441 - D9 -1.05876 -0.00022 -0.20087 -0.08241 -0.28311 -1.34186 - D10 3.09135 0.00132 -0.15875 -0.06984 -0.22839 2.86297 - D11 1.01655 0.00008 -0.18830 -0.07899 -0.26712 0.74943 - D12 -0.80194 0.00111 0.07933 -0.29175 -0.21304 -1.01498 - D13 1.29876 0.00116 0.07498 -0.29324 -0.21820 1.08057 - D14 -2.92034 -0.00011 0.05912 -0.30685 -0.24718 3.11566 - Item Value Threshold Converged? - Maximum Force 0.036044 0.002500 NO - RMS Force 0.006788 0.001667 NO - Maximum Displacement 0.760405 0.010000 NO - RMS Displacement 0.282946 0.006667 NO - Predicted change in Energy=-2.179673D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:36:46 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.782139 0.998249 -0.127616 - 2 8 0 1.730800 -0.106789 0.716855 - 3 6 0 -0.378760 -0.736073 -0.318235 - 4 6 0 -1.233804 0.324287 0.307658 - 5 1 0 0.803172 -0.718270 0.371622 - 6 1 0 0.003698 -0.509984 -1.308568 - 7 1 0 -0.713910 -1.762825 -0.211401 - 8 1 0 -2.121859 0.518114 -0.301092 - 9 1 0 -0.688746 1.260185 0.392063 - 10 1 0 -1.570880 0.025843 1.298898 - 11 1 0 2.388250 0.707263 -0.820285 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.391718 0.000000 - 3 C 2.777353 2.432623 0.000000 - 4 C 3.120833 3.023598 1.499068 0.000000 - 5 H 2.038149 1.163438 1.368643 2.289167 0.000000 - 6 H 2.613861 2.692172 1.085426 2.199911 1.872320 - 7 H 3.723011 3.095274 1.085339 2.212634 1.931980 - 8 H 3.937235 4.033572 2.147480 1.093977 3.246074 - 9 H 2.538493 2.797912 2.141415 1.086332 2.478007 - 10 H 3.771372 3.355213 2.148671 1.088689 2.655121 - 11 H 0.965316 1.859495 3.160951 3.812900 2.442388 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.813380 0.000000 - 8 H 2.567097 2.681986 0.000000 - 9 H 2.550514 3.082757 1.756401 0.000000 - 10 H 3.092780 2.492937 1.762349 1.767515 0.000000 - 11 H 2.721433 4.011916 4.543833 3.353120 4.542024 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.23D+00 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.454076 -0.588099 0.295719 - 2 8 0 1.201634 0.462631 -0.581274 - 3 6 0 -1.017519 0.675062 0.392322 - 4 6 0 -1.623680 -0.551786 -0.219739 - 5 1 0 0.160819 0.881059 -0.272710 - 6 1 0 -0.622733 0.555502 1.396314 - 7 1 0 -1.550863 1.609393 0.249040 - 8 1 0 -2.469380 -0.907188 0.376305 - 9 1 0 -0.898348 -1.359173 -0.265967 - 10 1 0 -1.988675 -0.352203 -1.225815 - 11 1 0 1.970694 -0.163304 0.991772 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0966586 3.8252251 3.5331919 - Leave Link 202 at Thu May 23 11:36:46 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.8128204424 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:36:46 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.41D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:36:46 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:36:46 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.996226 -0.085501 0.009181 0.011772 Ang= -9.96 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.885271 -0.464843 0.012333 -0.008076 Ang= -55.43 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 1.08D-01 - Max alpha theta= 8.533 degrees. - Max beta theta= 9.347 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 - Leave Link 401 at Thu May 23 11:36:47 2019, MaxMem= 671088640 cpu: 6.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.646441745639 - DIIS: error= 7.23D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.646441745639 IErMin= 1 ErrMin= 7.23D-03 - ErrMax= 7.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-02 BMatP= 7.24D-02 - IDIUse=3 WtCom= 9.28D-01 WtEn= 7.23D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.993 Goal= None Shift= 0.000 - Gap= 19.938 Goal= None Shift= 0.000 - GapD= 19.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=6.16D-04 MaxDP=1.85D-02 OVMax= 4.97D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.670911651019 Delta-E= -0.024469905381 Rises=F Damp=F - DIIS: error= 1.69D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.670911651019 IErMin= 2 ErrMin= 1.69D-03 - ErrMax= 1.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-03 BMatP= 7.24D-02 - IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 - Coeff-Com: -0.937D-01 0.109D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.921D-01 0.109D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=2.01D-04 MaxDP=5.37D-03 DE=-2.45D-02 OVMax= 2.29D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.672338097133 Delta-E= -0.001426446114 Rises=F Damp=F - DIIS: error= 1.60D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.672338097133 IErMin= 3 ErrMin= 1.60D-03 - ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-03 BMatP= 4.04D-03 - IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 - Coeff-Com: -0.886D-01 0.546D+00 0.543D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.871D-01 0.537D+00 0.550D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=7.82D-05 MaxDP=3.03D-03 DE=-1.43D-03 OVMax= 8.86D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.672891280078 Delta-E= -0.000553182945 Rises=F Damp=F - DIIS: error= 3.45D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.672891280078 IErMin= 4 ErrMin= 3.45D-04 - ErrMax= 3.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-04 BMatP= 3.09D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.45D-03 - Coeff-Com: -0.965D-02-0.291D-01 0.164D+00 0.874D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.962D-02-0.290D-01 0.164D+00 0.875D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=4.15D-05 MaxDP=1.34D-03 DE=-5.53D-04 OVMax= 7.37D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.672972191643 Delta-E= -0.000080911566 Rises=F Damp=F - DIIS: error= 2.74D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.672972191643 IErMin= 5 ErrMin= 2.74D-04 - ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-05 BMatP= 2.18D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 - Coeff-Com: 0.775D-02-0.940D-01 0.286D-02 0.452D+00 0.631D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.772D-02-0.938D-01 0.285D-02 0.451D+00 0.632D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=1.85D-05 MaxDP=9.13D-04 DE=-8.09D-05 OVMax= 4.38D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.672997368884 Delta-E= -0.000025177240 Rises=F Damp=F - DIIS: error= 1.06D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.672997368884 IErMin= 6 ErrMin= 1.06D-04 - ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 6.94D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 - Coeff-Com: 0.505D-02-0.304D-01-0.352D-01-0.165D-01 0.210D+00 0.867D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.504D-02-0.304D-01-0.351D-01-0.165D-01 0.210D+00 0.867D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=1.35D-05 MaxDP=6.35D-04 DE=-2.52D-05 OVMax= 3.28D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.673007531918 Delta-E= -0.000010163035 Rises=F Damp=F - DIIS: error= 7.05D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.673007531918 IErMin= 7 ErrMin= 7.05D-05 - ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-06 BMatP= 1.02D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.213D-02 0.278D-01-0.171D-03-0.135D+00-0.215D+00 0.314D-01 - Coeff-Com: 0.129D+01 - Coeff: -0.213D-02 0.278D-01-0.171D-03-0.135D+00-0.215D+00 0.314D-01 - Coeff: 0.129D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.33D-05 MaxDP=5.17D-04 DE=-1.02D-05 OVMax= 3.86D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.673012808638 Delta-E= -0.000005276720 Rises=F Damp=F - DIIS: error= 3.08D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.673012808638 IErMin= 8 ErrMin= 3.08D-05 - ErrMax= 3.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-07 BMatP= 2.55D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.190D-02 0.163D-01 0.812D-02-0.411D-01-0.121D+00-0.190D+00 - Coeff-Com: 0.439D+00 0.891D+00 - Coeff: -0.190D-02 0.163D-01 0.812D-02-0.411D-01-0.121D+00-0.190D+00 - Coeff: 0.439D+00 0.891D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=5.64D-06 MaxDP=2.39D-04 DE=-5.28D-06 OVMax= 1.56D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.673013791098 Delta-E= -0.000000982460 Rises=F Damp=F - DIIS: error= 1.31D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.673013791098 IErMin= 9 ErrMin= 1.31D-05 - ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-08 BMatP= 6.85D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.463D-03-0.662D-02-0.238D-03 0.309D-01 0.550D-01 0.278D-03 - Coeff-Com: -0.356D+00-0.696D-03 0.128D+01 - Coeff: 0.463D-03-0.662D-02-0.238D-03 0.309D-01 0.550D-01 0.278D-03 - Coeff: -0.356D+00-0.696D-03 0.128D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=3.22D-06 MaxDP=1.31D-04 DE=-9.82D-07 OVMax= 9.15D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.673013977877 Delta-E= -0.000000186779 Rises=F Damp=F - DIIS: error= 2.27D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.673013977877 IErMin=10 ErrMin= 2.27D-06 - ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-09 BMatP= 9.40D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.127D-03-0.107D-02-0.736D-03 0.272D-02 0.122D-01 0.151D-01 - Coeff-Com: -0.366D-01-0.700D-01 0.417D-02 0.107D+01 - Coeff: 0.127D-03-0.107D-02-0.736D-03 0.272D-02 0.122D-01 0.151D-01 - Coeff: -0.366D-01-0.700D-01 0.417D-02 0.107D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=4.48D-07 MaxDP=1.51D-05 DE=-1.87D-07 OVMax= 9.94D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.673013982900 Delta-E= -0.000000005022 Rises=F Damp=F - DIIS: error= 5.98D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.673013982900 IErMin=11 ErrMin= 5.98D-07 - ErrMax= 5.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-10 BMatP= 4.79D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.241D-04 0.441D-03-0.124D-03-0.264D-02-0.320D-02 0.286D-02 - Coeff-Com: 0.242D-01-0.784D-02-0.107D+00 0.106D+00 0.987D+00 - Coeff: -0.241D-04 0.441D-03-0.124D-03-0.264D-02-0.320D-02 0.286D-02 - Coeff: 0.242D-01-0.784D-02-0.107D+00 0.106D+00 0.987D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.14D-07 MaxDP=3.36D-06 DE=-5.02D-09 OVMax= 2.17D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.673013983251 Delta-E= -0.000000000352 Rises=F Damp=F - DIIS: error= 2.14D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.673013983251 IErMin=12 ErrMin= 2.14D-07 - ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-11 BMatP= 4.07D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.114D-04 0.117D-03 0.426D-04-0.504D-03-0.116D-02-0.465D-03 - Coeff-Com: 0.364D-02 0.505D-02-0.564D-02-0.890D-01 0.805D-01 0.101D+01 - Coeff: -0.114D-04 0.117D-03 0.426D-04-0.504D-03-0.116D-02-0.465D-03 - Coeff: 0.364D-02 0.505D-02-0.564D-02-0.890D-01 0.805D-01 0.101D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=3.42D-08 MaxDP=8.26D-07 DE=-3.52D-10 OVMax= 4.00D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.673013983291 Delta-E= -0.000000000040 Rises=F Damp=F - DIIS: error= 9.26D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.673013983291 IErMin=13 ErrMin= 9.26D-08 - ErrMax= 9.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-12 BMatP= 4.70D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.456D-05-0.714D-04 0.141D-04 0.411D-03 0.558D-03-0.170D-03 - Coeff-Com: -0.392D-02 0.508D-03 0.149D-01-0.534D-02-0.123D+00-0.116D+00 - Coeff-Com: 0.123D+01 - Coeff: 0.456D-05-0.714D-04 0.141D-04 0.411D-03 0.558D-03-0.170D-03 - Coeff: -0.392D-02 0.508D-03 0.149D-01-0.534D-02-0.123D+00-0.116D+00 - Coeff: 0.123D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.66D-08 MaxDP=4.36D-07 DE=-4.02D-11 OVMax= 2.46D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.673013983299 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 2.71D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.673013983299 IErMin=14 ErrMin= 2.71D-08 - ErrMax= 2.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-13 BMatP= 6.31D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.614D-06-0.760D-06-0.859D-05-0.175D-04 0.139D-04 0.756D-04 - Coeff-Com: 0.459D-03-0.663D-03-0.287D-02 0.136D-01 0.210D-01-0.123D+00 - Coeff-Com: -0.323D+00 0.141D+01 - Coeff: 0.614D-06-0.760D-06-0.859D-05-0.175D-04 0.139D-04 0.756D-04 - Coeff: 0.459D-03-0.663D-03-0.287D-02 0.136D-01 0.210D-01-0.123D+00 - Coeff: -0.323D+00 0.141D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=7.75D-09 MaxDP=1.93D-07 DE=-7.28D-12 OVMax= 1.11D-06 - - SCF Done: E(UM062X) = -230.673013983 A.U. after 14 cycles - NFock= 14 Conv=0.78D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294681981007D+02 PE=-8.028892876742D+02 EE= 2.119352551477D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:37:05 2019, MaxMem= 671088640 cpu: 140.5 elap: 18.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:37:06 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:37:06 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:37:09 2019, MaxMem= 671088640 cpu: 60.3 elap: 3.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-3.54571016D-01 2.80301801D-01 7.09944428D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000932721 -0.000997883 -0.000117218 - 2 8 0.002345220 -0.006393987 0.004645637 - 3 6 -0.007465074 -0.005740252 -0.000929821 - 4 6 -0.000005020 -0.002335120 0.000736669 - 5 1 0.002621121 0.014478702 -0.003981691 - 6 1 0.000844749 -0.000132714 0.000048684 - 7 1 -0.000896203 -0.001062450 -0.000000711 - 8 1 0.000124706 -0.000951963 -0.000095628 - 9 1 0.001559031 0.001458083 -0.000228028 - 10 1 -0.000068874 0.000552328 -0.000273323 - 11 1 0.000007622 0.001125257 0.000195430 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.014478702 RMS 0.003514616 - Leave Link 716 at Thu May 23 11:37:09 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.020080489 RMS 0.003435688 - Search for a local minimum. - Step number 41 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .85990D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 41 39 - DE= 1.88D-04 DEPred=-2.18D-04 R=-8.62D-01 - Trust test=-8.62D-01 RLast= 7.42D-01 DXMaxT set to 8.12D-02 - ITU= -1 -1 1 1 -1 0 0 -1 0 1 1 1 -1 1 0 1 1 0 1 0 - ITU= -1 -1 0 0 -1 -1 1 0 -1 -1 1 -1 0 -1 1 1 1 1 1 1 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.70263. - Iteration 1 RMS(Cart)= 0.05356673 RMS(Int)= 0.02354227 - Iteration 2 RMS(Cart)= 0.06342664 RMS(Int)= 0.00276620 - Iteration 3 RMS(Cart)= 0.00302959 RMS(Int)= 0.00001262 - Iteration 4 RMS(Cart)= 0.00000879 RMS(Int)= 0.00001217 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001217 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.97D-01 DCOld= 1.00D+10 DXMaxT= 8.12D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62996 0.00017 -0.00620 0.00000 -0.00620 2.62376 - R2 1.82418 -0.00045 -0.00351 0.00000 -0.00351 1.82067 - R3 2.19858 0.00068 0.00000 0.00000 0.00000 2.19858 - R4 2.83283 -0.00173 -0.00360 0.00000 -0.00360 2.82923 - R5 2.58636 0.00548 0.00000 0.00000 0.00000 2.58636 - R6 2.05116 0.00022 0.00260 0.00000 0.00260 2.05376 - R7 2.05099 0.00128 0.00503 0.00000 0.00503 2.05602 - R8 2.06732 -0.00025 0.00186 0.00000 0.00186 2.06918 - R9 2.05287 0.00202 0.00487 0.00000 0.00487 2.05774 - R10 2.05732 -0.00034 -0.00171 0.00000 -0.00171 2.05561 - A1 1.79181 0.00173 0.00822 0.00000 0.00822 1.80002 - A2 1.84074 0.00209 0.00876 0.00000 0.00876 1.84949 - A3 1.84722 -0.00166 -0.00505 0.00000 -0.00505 1.84217 - A4 2.02037 0.00046 0.00976 0.00000 0.00978 2.03016 - A5 2.03973 0.00012 -0.01298 0.00000 -0.01299 2.02674 - A6 1.72429 0.00017 -0.02176 0.00000 -0.02178 1.70251 - A7 1.80222 0.00095 0.01855 0.00000 0.01854 1.82076 - A8 1.97759 -0.00015 0.00960 0.00000 0.00957 1.98717 - A9 1.93479 -0.00099 -0.00660 0.00000 -0.00660 1.92820 - A10 1.93440 -0.00094 -0.00630 0.00000 -0.00630 1.92810 - A11 1.94211 0.00097 0.00346 0.00000 0.00346 1.94557 - A12 1.87328 0.00091 0.01087 0.00000 0.01088 1.88415 - A13 1.87956 -0.00002 0.00063 0.00000 0.00063 1.88019 - A14 1.89734 0.00010 -0.00155 0.00000 -0.00155 1.89579 - A15 2.57727 0.02008 0.00000 0.00000 0.00000 2.57727 - D1 -1.64617 -0.00083 -0.00059 0.00000 -0.00059 -1.64676 - D2 -0.32197 0.00027 -0.34262 0.00000 -0.34262 -0.66459 - D3 2.94699 -0.00009 0.02810 0.00000 0.02811 2.97509 - D4 0.86863 0.00002 0.02283 0.00000 0.02283 0.89147 - D5 -1.24490 -0.00013 0.02677 0.00000 0.02678 -1.21813 - D6 1.05748 0.00049 0.05289 0.00000 0.05289 1.11037 - D7 -1.02088 0.00060 0.04762 0.00000 0.04762 -0.97326 - D8 -3.13441 0.00046 0.05156 0.00000 0.05156 -3.08286 - D9 -1.34186 0.00001 0.04070 0.00000 0.04069 -1.30117 - D10 2.86297 0.00012 0.03542 0.00000 0.03542 2.89839 - D11 0.74943 -0.00002 0.03937 0.00000 0.03937 0.78879 - D12 -1.01498 0.00048 0.21218 0.00000 0.21221 -0.80278 - D13 1.08057 0.00048 0.21237 0.00000 0.21232 1.29289 - D14 3.11566 0.00065 0.22025 0.00000 0.22027 -2.94726 - Item Value Threshold Converged? - Maximum Force 0.002092 0.002500 YES - RMS Force 0.000860 0.001667 YES - Maximum Displacement 0.296924 0.010000 NO - RMS Displacement 0.080677 0.006667 NO - Predicted change in Energy=-2.074161D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:37:09 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.842619 0.999039 -0.171670 - 2 8 0 1.664595 -0.036625 0.735775 - 3 6 0 -0.403750 -0.734608 -0.337734 - 4 6 0 -1.251699 0.310519 0.318155 - 5 1 0 0.800760 -0.689769 0.310593 - 6 1 0 -0.038048 -0.502622 -1.334520 - 7 1 0 -0.735079 -1.764119 -0.219124 - 8 1 0 -2.177515 0.462419 -0.246410 - 9 1 0 -0.722321 1.261300 0.356863 - 10 1 0 -1.524837 0.023561 1.331231 - 11 1 0 2.545376 0.670906 -0.743260 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.388435 0.000000 - 3 C 2.842408 2.432623 0.000000 - 4 C 3.207615 2.966427 1.497164 0.000000 - 5 H 2.042088 1.163438 1.368643 2.283249 0.000000 - 6 H 2.672848 2.720711 1.086801 2.205784 1.856076 - 7 H 3.779130 3.107169 1.087999 2.204471 1.947724 - 8 H 4.056480 3.996942 2.141835 1.094962 3.241591 - 9 H 2.631928 2.743274 2.137195 1.088910 2.475599 - 10 H 3.814450 3.245098 2.148744 1.087782 2.637980 - 11 H 0.963459 1.861161 3.292000 3.959073 2.450658 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.822453 0.000000 - 8 H 2.587007 2.653081 0.000000 - 9 H 2.537800 3.079787 1.766279 0.000000 - 10 H 3.097359 2.494618 1.762820 1.767886 0.000000 - 11 H 2.898419 4.118913 4.753528 3.498096 4.614021 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.25D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.531939 -0.502504 0.360414 - 2 8 0 1.140854 0.362428 -0.652846 - 3 6 0 -1.046067 0.694645 0.359410 - 4 6 0 -1.630692 -0.578121 -0.169532 - 5 1 0 0.147341 0.849000 -0.292614 - 6 1 0 -0.652174 0.659831 1.371721 - 7 1 0 -1.596487 1.605295 0.132485 - 8 1 0 -2.507443 -0.870099 0.417834 - 9 1 0 -0.902486 -1.385495 -0.109634 - 10 1 0 -1.946353 -0.471202 -1.205001 - 11 1 0 2.135807 0.034136 0.885403 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.3797900 3.7006304 3.4992661 - Leave Link 202 at Thu May 23 11:37:09 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.4197513283 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:37:09 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.64D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:37:09 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:37:09 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999449 -0.032921 0.002831 0.003197 Ang= -3.80 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.998552 0.052720 -0.006281 -0.008631 Ang= 6.17 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 2.97D-01 - Max alpha theta= 5.253 degrees. - Max beta theta= 5.851 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 - Leave Link 401 at Thu May 23 11:37:10 2019, MaxMem= 671088640 cpu: 10.7 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.673248223055 - DIIS: error= 2.53D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.673248223055 IErMin= 1 ErrMin= 2.53D-04 - ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 1.22D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.656 Goal= None Shift= 0.000 - Gap= 19.521 Goal= None Shift= 0.000 - RMSDP=2.62D-05 MaxDP=8.18D-04 OVMax= 1.66D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -230.673276672743 Delta-E= -0.000028449688 Rises=F Damp=F - DIIS: error= 1.26D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.673276672743 IErMin= 2 ErrMin= 1.26D-04 - ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 1.22D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 - Coeff-Com: 0.122D+00 0.878D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.122D+00 0.878D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=9.18D-06 MaxDP=3.36D-04 DE=-2.84D-05 OVMax= 1.16D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.673277837726 Delta-E= -0.000001164983 Rises=F Damp=F - DIIS: error= 1.04D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.673277837726 IErMin= 3 ErrMin= 1.04D-04 - ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 1.56D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 - Coeff-Com: -0.360D-01 0.500D+00 0.536D+00 - Coeff-En: 0.000D+00 0.383D+00 0.617D+00 - Coeff: -0.360D-01 0.500D+00 0.536D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=5.03D-06 MaxDP=2.02D-04 DE=-1.16D-06 OVMax= 4.60D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -230.673280452941 Delta-E= -0.000002615214 Rises=F Damp=F - DIIS: error= 2.19D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.673280452941 IErMin= 4 ErrMin= 2.19D-05 - ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-07 BMatP= 1.47D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.257D-01 0.941D-01 0.188D+00 0.744D+00 - Coeff: -0.257D-01 0.941D-01 0.188D+00 0.744D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.39D-06 MaxDP=4.47D-05 DE=-2.62D-06 OVMax= 1.35D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.673280580740 Delta-E= -0.000000127799 Rises=F Damp=F - DIIS: error= 9.75D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.673280580740 IErMin= 5 ErrMin= 9.75D-06 - ErrMax= 9.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 5.49D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.557D-02-0.343D-01-0.299D-02 0.328D+00 0.715D+00 - Coeff: -0.557D-02-0.343D-01-0.299D-02 0.328D+00 0.715D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=6.88D-07 MaxDP=1.87D-05 DE=-1.28D-07 OVMax= 1.08D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.673280615188 Delta-E= -0.000000034448 Rises=F Damp=F - DIIS: error= 2.95D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.673280615188 IErMin= 6 ErrMin= 2.95D-06 - ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 1.22D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.256D-02-0.269D-01-0.376D-01-0.349D-01 0.242D+00 0.855D+00 - Coeff: 0.256D-02-0.269D-01-0.376D-01-0.349D-01 0.242D+00 0.855D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=4.14D-07 MaxDP=1.07D-05 DE=-3.44D-08 OVMax= 7.13D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -230.673280623354 Delta-E= -0.000000008166 Rises=F Damp=F - DIIS: error= 1.43D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.673280623354 IErMin= 7 ErrMin= 1.43D-06 - ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 1.49D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.943D-03-0.926D-03-0.665D-02-0.376D-01-0.228D-01 0.136D+00 - Coeff-Com: 0.931D+00 - Coeff: 0.943D-03-0.926D-03-0.665D-02-0.376D-01-0.228D-01 0.136D+00 - Coeff: 0.931D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.92D-07 MaxDP=7.93D-06 DE=-8.17D-09 OVMax= 4.00D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -230.673280625337 Delta-E= -0.000000001983 Rises=F Damp=F - DIIS: error= 9.60D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.673280625337 IErMin= 8 ErrMin= 9.60D-07 - ErrMax= 9.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-10 BMatP= 1.75D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.655D-03 0.908D-02 0.995D-02 0.214D-02-0.871D-01-0.262D+00 - Coeff-Com: 0.239D+00 0.109D+01 - Coeff: -0.655D-03 0.908D-02 0.995D-02 0.214D-02-0.871D-01-0.262D+00 - Coeff: 0.239D+00 0.109D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.78D-07 MaxDP=7.51D-06 DE=-1.98D-09 OVMax= 4.23D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.673280626346 Delta-E= -0.000000001009 Rises=F Damp=F - DIIS: error= 3.82D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.673280626346 IErMin= 9 ErrMin= 3.82D-07 - ErrMax= 3.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-11 BMatP= 6.58D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.849D-04-0.143D-02-0.788D-03 0.832D-02 0.190D-01 0.232D-01 - Coeff-Com: -0.259D+00-0.182D+00 0.139D+01 - Coeff: -0.849D-04-0.143D-02-0.788D-03 0.832D-02 0.190D-01 0.232D-01 - Coeff: -0.259D+00-0.182D+00 0.139D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=9.86D-08 MaxDP=4.49D-06 DE=-1.01D-09 OVMax= 2.56D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.673280626572 Delta-E= -0.000000000226 Rises=F Damp=F - DIIS: error= 1.24D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.673280626572 IErMin=10 ErrMin= 1.24D-07 - ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 9.39D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.107D-03-0.135D-02-0.149D-02-0.102D-02 0.135D-01 0.410D-01 - Coeff-Com: -0.199D-01-0.161D+00-0.118D+00 0.125D+01 - Coeff: 0.107D-03-0.135D-02-0.149D-02-0.102D-02 0.135D-01 0.410D-01 - Coeff: -0.199D-01-0.161D+00-0.118D+00 0.125D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=3.28D-08 MaxDP=1.45D-06 DE=-2.26D-10 OVMax= 9.22D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -230.673280626599 Delta-E= -0.000000000027 Rises=F Damp=F - DIIS: error= 3.79D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.673280626599 IErMin=11 ErrMin= 3.79D-08 - ErrMax= 3.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 1.11D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.131D-05 0.259D-03 0.246D-03-0.101D-02-0.346D-02-0.670D-02 - Coeff-Com: 0.307D-01 0.434D-01-0.147D+00-0.141D+00 0.122D+01 - Coeff: 0.131D-05 0.259D-03 0.246D-03-0.101D-02-0.346D-02-0.670D-02 - Coeff: 0.307D-01 0.434D-01-0.147D+00-0.141D+00 0.122D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=8.92D-09 MaxDP=2.90D-07 DE=-2.70D-11 OVMax= 2.31D-06 - - SCF Done: E(UM062X) = -230.673280627 A.U. after 11 cycles - NFock= 11 Conv=0.89D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 - = 0.000000000000E+00 - KE= 2.294671745790D+02 PE=-8.021161942481D+02 EE= 2.115559877143D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:37:25 2019, MaxMem= 671088640 cpu: 113.1 elap: 15.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:37:26 2019, MaxMem= 671088640 cpu: 4.2 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:37:26 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:37:29 2019, MaxMem= 671088640 cpu: 59.8 elap: 3.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-2.69934289D-01 3.98063671D-01 6.32004340D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.002602804 0.001354688 -0.000401179 - 2 8 0.004384823 -0.008492021 0.005234766 - 3 6 -0.005439343 -0.007901765 -0.001383330 - 4 6 0.000512746 0.000644477 -0.000988989 - 5 1 0.001188492 0.014010980 -0.001306485 - 6 1 -0.000362811 0.000097561 0.000239618 - 7 1 0.000876793 0.000190364 -0.000618268 - 8 1 0.000646004 0.000122189 0.000540825 - 9 1 -0.000521504 0.000425446 -0.000600755 - 10 1 0.000040461 -0.000076406 0.000260472 - 11 1 0.001277144 -0.000375513 -0.000976674 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.014010980 RMS 0.003602447 - Leave Link 716 at Thu May 23 11:37:29 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.016283529 RMS 0.002882345 - Search for a local minimum. - Step number 42 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .94544D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 39 41 42 - ITU= 0 -1 -1 1 1 -1 0 0 -1 0 1 1 1 -1 1 0 1 1 0 1 - ITU= 0 -1 -1 0 0 -1 -1 1 0 -1 -1 1 -1 0 -1 1 1 1 1 1 - Eigenvalues --- 0.00020 0.00235 0.01619 0.03127 0.03543 - Eigenvalues --- 0.04556 0.05576 0.05930 0.10414 0.13352 - Eigenvalues --- 0.15800 0.16390 0.16955 0.18409 0.23214 - Eigenvalues --- 0.29922 0.32002 0.32868 0.33383 0.35365 - Eigenvalues --- 0.39978 0.47151 0.55672 0.725621000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 - RFO step: Lambda=-3.46228829D-04. - NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -2.67D-04 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.8345108829D-01 NUsed= 2 OKEnD=T EnDIS=F - InvSVX: RCond= 2.03D-02 Info= 0 Equed=N FErr= 7.52D-15 BErr= 4.20D-17 - DidBck=F Rises=F RFO-DIIS coefs: 1.26211 -0.26211 - Maximum step size ( 0.081) exceeded in Quadratic search. - -- Step size scaled by 0.760 - Iteration 1 RMS(Cart)= 0.10151315 RMS(Int)= 0.00743435 - Iteration 2 RMS(Cart)= 0.00698215 RMS(Int)= 0.00004086 - Iteration 3 RMS(Cart)= 0.00003435 RMS(Int)= 0.00003251 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003251 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.51D-01 DCOld= 1.00D+10 DXMaxT= 8.12D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62376 0.00143 -0.00124 0.02212 0.02088 2.64465 - R2 1.82067 0.00168 -0.00070 0.00294 0.00224 1.82291 - R3 2.19858 -0.00062 0.00000 0.00000 -0.00000 2.19858 - R4 2.82923 0.00013 -0.00072 0.00367 0.00295 2.83218 - R5 2.58636 0.00513 0.00000 0.00000 -0.00000 2.58636 - R6 2.05376 -0.00032 0.00052 -0.00085 -0.00034 2.05342 - R7 2.05602 -0.00052 0.00100 -0.00638 -0.00538 2.05064 - R8 2.06918 -0.00083 0.00037 -0.00130 -0.00093 2.06825 - R9 2.05774 0.00013 0.00097 -0.00648 -0.00551 2.05223 - R10 2.05561 0.00026 -0.00034 0.00254 0.00219 2.05780 - A1 1.80002 0.00023 0.00164 -0.01519 -0.01356 1.78647 - A2 1.84949 -0.00376 0.00174 -0.05397 -0.05223 1.79727 - A3 1.84217 -0.00065 -0.00101 -0.00399 -0.00496 1.83721 - A4 2.03016 -0.00106 0.00195 -0.00785 -0.00593 2.02423 - A5 2.02674 0.00163 -0.00259 0.02042 0.01778 2.04452 - A6 1.70251 0.00071 -0.00434 0.01830 0.01398 1.71649 - A7 1.82076 -0.00042 0.00369 -0.02684 -0.02305 1.79771 - A8 1.98717 -0.00037 0.00191 -0.00435 -0.00243 1.98474 - A9 1.92820 0.00032 -0.00131 0.01016 0.00884 1.93703 - A10 1.92810 0.00036 -0.00126 0.00393 0.00265 1.93075 - A11 1.94557 -0.00011 0.00069 -0.00369 -0.00300 1.94257 - A12 1.88415 -0.00057 0.00217 -0.00372 -0.00159 1.88256 - A13 1.88019 -0.00008 0.00013 -0.00270 -0.00257 1.87762 - A14 1.89579 0.00005 -0.00031 -0.00436 -0.00467 1.89112 - A15 2.57727 0.01628 0.00000 0.00000 0.00000 2.57727 - D1 -1.64676 -0.00016 -0.00012 -0.08515 -0.08527 -1.73203 - D2 -0.66459 0.00180 -0.06825 -0.12486 -0.19312 -0.85771 - D3 2.97509 0.00010 0.00560 0.13220 0.13783 3.11293 - D4 0.89147 0.00038 0.00455 0.12783 0.13240 1.02387 - D5 -1.21813 0.00014 0.00533 0.13315 0.13851 -1.07961 - D6 1.11037 0.00010 0.01054 0.11611 0.12667 1.23703 - D7 -0.97326 0.00038 0.00949 0.11174 0.12123 -0.85203 - D8 -3.08286 0.00015 0.01027 0.11707 0.12735 -2.95551 - D9 -1.30117 0.00001 0.00811 0.10728 0.11536 -1.18581 - D10 2.89839 0.00029 0.00706 0.10292 0.10993 3.00832 - D11 0.78879 0.00006 0.00784 0.10824 0.11605 0.90484 - D12 -0.80278 0.00155 0.04227 0.00871 0.05104 -0.75174 - D13 1.29289 0.00047 0.04230 0.00623 0.04858 1.34147 - D14 -2.94726 0.00021 0.04388 0.00057 0.04434 -2.90291 - Item Value Threshold Converged? - Maximum Force 0.003759 0.002500 NO - RMS Force 0.000945 0.001667 YES - Maximum Displacement 0.250754 0.010000 NO - RMS Displacement 0.102919 0.006667 NO - Predicted change in Energy=-1.987455D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:37:29 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.886288 0.945770 -0.233060 - 2 8 0 1.622282 0.001956 0.765979 - 3 6 0 -0.412357 -0.705637 -0.364159 - 4 6 0 -1.278944 0.305558 0.323364 - 5 1 0 0.788557 -0.655571 0.290427 - 6 1 0 -0.062264 -0.436121 -1.356906 - 7 1 0 -0.698277 -1.748226 -0.270291 - 8 1 0 -2.264156 0.363803 -0.149739 - 9 1 0 -0.827478 1.292093 0.275299 - 10 1 0 -1.431620 0.049003 1.370583 - 11 1 0 2.678069 0.587371 -0.651595 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.399486 0.000000 - 3 C 2.833390 2.432623 0.000000 - 4 C 3.276915 2.950457 1.498725 0.000000 - 5 H 2.010806 1.163438 1.368643 2.280223 0.000000 - 6 H 2.639982 2.745223 1.086624 2.203113 1.867019 - 7 H 3.733493 3.085771 1.085151 2.215316 1.928464 - 8 H 4.191874 4.009224 2.149148 1.094469 3.248373 - 9 H 2.782605 2.811858 2.138261 1.085995 2.530849 - 10 H 3.792673 3.113531 2.148885 1.088943 2.567557 - 11 H 0.964645 1.861964 3.362323 4.085084 2.450013 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.818479 0.000000 - 8 H 2.635423 2.631952 0.000000 - 9 H 2.497272 3.091585 1.762505 0.000000 - 10 H 3.090255 2.541710 1.761702 1.763493 0.000000 - 11 H 3.009057 4.123119 4.972668 3.693863 4.611787 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.90D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.563120 -0.400724 0.450661 - 2 8 0 1.112351 0.201046 -0.729695 - 3 6 0 -1.030541 0.729018 0.293492 - 4 6 0 -1.663361 -0.572635 -0.095632 - 5 1 0 0.157370 0.769224 -0.385060 - 6 1 0 -0.636514 0.783219 1.304707 - 7 1 0 -1.527643 1.637562 -0.030527 - 8 1 0 -2.616844 -0.715232 0.422439 - 9 1 0 -1.015874 -1.405215 0.163125 - 10 1 0 -1.861370 -0.611949 -1.165700 - 11 1 0 2.260512 0.201515 0.736128 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.5923544 3.5998460 3.4990885 - Leave Link 202 at Thu May 23 11:37:29 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.0168718560 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:37:29 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.78D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:37:29 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:37:29 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.997033 0.076780 -0.003575 0.004095 Ang= 8.83 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.610809899347 - Leave Link 401 at Thu May 23 11:37:30 2019, MaxMem= 671088640 cpu: 12.9 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.661151849483 - DIIS: error= 5.36D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.661151849483 IErMin= 1 ErrMin= 5.36D-03 - ErrMax= 5.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-02 BMatP= 3.66D-02 - IDIUse=3 WtCom= 9.46D-01 WtEn= 5.36D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.839 Goal= None Shift= 0.000 - Gap= 0.870 Goal= None Shift= 0.000 - GapD= 0.839 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.04D-04 MaxDP=1.25D-02 OVMax= 2.91D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.672507937807 Delta-E= -0.011356088324 Rises=F Damp=F - DIIS: error= 9.02D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.672507937807 IErMin= 2 ErrMin= 9.02D-04 - ErrMax= 9.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 3.66D-02 - IDIUse=3 WtCom= 9.91D-01 WtEn= 9.02D-03 - Coeff-Com: -0.132D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.131D+00 0.113D+01 - Gap= 0.357 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.16D-04 MaxDP=3.65D-03 DE=-1.14D-02 OVMax= 1.41D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.673122599028 Delta-E= -0.000614661221 Rises=F Damp=F - DIIS: error= 4.65D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.673122599028 IErMin= 3 ErrMin= 4.65D-04 - ErrMax= 4.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-04 BMatP= 1.20D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.65D-03 - Coeff-Com: -0.585D-01 0.383D+00 0.675D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.582D-01 0.381D+00 0.677D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=3.62D-05 MaxDP=1.18D-03 DE=-6.15D-04 OVMax= 3.82D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.673180011775 Delta-E= -0.000057412747 Rises=F Damp=F - DIIS: error= 2.42D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.673180011775 IErMin= 4 ErrMin= 2.42D-04 - ErrMax= 2.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 3.11D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 - Coeff-Com: 0.528D-02-0.111D+00 0.377D+00 0.729D+00 - Coeff-En: 0.000D+00 0.000D+00 0.657D-01 0.934D+00 - Coeff: 0.527D-02-0.111D+00 0.376D+00 0.730D+00 - Gap= 0.356 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=2.17D-05 MaxDP=7.80D-04 DE=-5.74D-05 OVMax= 4.12D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.673211484578 Delta-E= -0.000031472802 Rises=F Damp=F - DIIS: error= 7.22D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.673211484578 IErMin= 5 ErrMin= 7.22D-05 - ErrMax= 7.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.22D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.790D-02-0.876D-01 0.101D+00 0.324D+00 0.654D+00 - Coeff: 0.790D-02-0.876D-01 0.101D+00 0.324D+00 0.654D+00 - Gap= 0.357 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=7.53D-06 MaxDP=2.18D-04 DE=-3.15D-05 OVMax= 1.53D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.673215775691 Delta-E= -0.000004291114 Rises=F Damp=F - DIIS: error= 4.04D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.673215775691 IErMin= 6 ErrMin= 4.04D-05 - ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 1.10D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.330D-03 0.950D-02-0.849D-01-0.113D+00 0.137D+00 0.105D+01 - Coeff: 0.330D-03 0.950D-02-0.849D-01-0.113D+00 0.137D+00 0.105D+01 - Gap= 0.357 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=7.39D-06 MaxDP=2.73D-04 DE=-4.29D-06 OVMax= 1.63D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.673218011388 Delta-E= -0.000002235697 Rises=F Damp=F - DIIS: error= 2.77D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.673218011388 IErMin= 7 ErrMin= 2.77D-05 - ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-07 BMatP= 1.91D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.188D-02 0.252D-01-0.470D-01-0.102D+00-0.142D+00 0.290D+00 - Coeff-Com: 0.977D+00 - Coeff: -0.188D-02 0.252D-01-0.470D-01-0.102D+00-0.142D+00 0.290D+00 - Coeff: 0.977D+00 - Gap= 0.357 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=4.31D-06 MaxDP=1.98D-04 DE=-2.24D-06 OVMax= 1.05D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.673218731771 Delta-E= -0.000000720383 Rises=F Damp=F - DIIS: error= 1.41D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.673218731771 IErMin= 8 ErrMin= 1.41D-05 - ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 5.04D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.661D-03 0.512D-02 0.779D-02 0.265D-02-0.773D-01-0.188D+00 - Coeff-Com: 0.238D+00 0.101D+01 - Coeff: -0.661D-03 0.512D-02 0.779D-02 0.265D-02-0.773D-01-0.188D+00 - Coeff: 0.238D+00 0.101D+01 - Gap= 0.357 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=2.57D-06 MaxDP=1.15D-04 DE=-7.20D-07 OVMax= 6.79D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.673218939589 Delta-E= -0.000000207817 Rises=F Damp=F - DIIS: error= 6.60D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.673218939589 IErMin= 9 ErrMin= 6.60D-06 - ErrMax= 6.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 1.28D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.399D-03-0.632D-02 0.144D-01 0.269D-01 0.258D-01-0.112D+00 - Coeff-Com: -0.250D+00 0.197D+00 0.110D+01 - Coeff: 0.399D-03-0.632D-02 0.144D-01 0.269D-01 0.258D-01-0.112D+00 - Coeff: -0.250D+00 0.197D+00 0.110D+01 - Gap= 0.357 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=1.44D-06 MaxDP=6.89D-05 DE=-2.08D-07 OVMax= 3.82D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.673218984264 Delta-E= -0.000000044675 Rises=F Damp=F - DIIS: error= 1.54D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.673218984264 IErMin=10 ErrMin= 1.54D-06 - ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 2.57D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.512D-04-0.338D-03-0.122D-02-0.213D-02 0.809D-02 0.264D-01 - Coeff-Com: -0.233D-01-0.113D+00-0.458D-01 0.115D+01 - Coeff: 0.512D-04-0.338D-03-0.122D-02-0.213D-02 0.809D-02 0.264D-01 - Coeff: -0.233D-01-0.113D+00-0.458D-01 0.115D+01 - Gap= 0.357 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=3.58D-07 MaxDP=1.44D-05 DE=-4.47D-08 OVMax= 1.03D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.673218987205 Delta-E= -0.000000002942 Rises=F Damp=F - DIIS: error= 5.21D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.673218987205 IErMin=11 ErrMin= 5.21D-07 - ErrMax= 5.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 1.90D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.489D-04 0.785D-03-0.157D-02-0.362D-02-0.329D-02 0.168D-01 - Coeff-Com: 0.265D-01-0.254D-01-0.151D+00 0.869D-01 0.105D+01 - Coeff: -0.489D-04 0.785D-03-0.157D-02-0.362D-02-0.329D-02 0.168D-01 - Coeff: 0.265D-01-0.254D-01-0.151D+00 0.869D-01 0.105D+01 - Gap= 0.357 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=1.02D-07 MaxDP=2.77D-06 DE=-2.94D-09 OVMax= 2.72D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.673218987477 Delta-E= -0.000000000272 Rises=F Damp=F - DIIS: error= 2.12D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.673218987477 IErMin=12 ErrMin= 2.12D-07 - ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-11 BMatP= 2.68D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.461D-05 0.229D-04 0.208D-03 0.435D-04-0.107D-02-0.170D-02 - Coeff-Com: 0.811D-03 0.139D-01 0.593D-03-0.987D-01-0.464D-01 0.113D+01 - Coeff: -0.461D-05 0.229D-04 0.208D-03 0.435D-04-0.107D-02-0.170D-02 - Coeff: 0.811D-03 0.139D-01 0.593D-03-0.987D-01-0.464D-01 0.113D+01 - Gap= 0.357 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=3.28D-08 MaxDP=7.95D-07 DE=-2.72D-10 OVMax= 6.76D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.673218987506 Delta-E= -0.000000000028 Rises=F Damp=F - DIIS: error= 9.78D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.673218987506 IErMin=13 ErrMin= 9.78D-08 - ErrMax= 9.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-12 BMatP= 3.89D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.682D-05-0.125D-03 0.335D-03 0.574D-03 0.190D-03-0.325D-02 - Coeff-Com: -0.430D-02 0.930D-02 0.230D-01-0.364D-01-0.201D+00 0.317D+00 - Coeff-Com: 0.895D+00 - Coeff: 0.682D-05-0.125D-03 0.335D-03 0.574D-03 0.190D-03-0.325D-02 - Coeff: -0.430D-02 0.930D-02 0.230D-01-0.364D-01-0.201D+00 0.317D+00 - Coeff: 0.895D+00 - Gap= 0.357 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=1.32D-08 MaxDP=3.05D-07 DE=-2.84D-11 OVMax= 2.40D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.673218987514 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 4.10D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.673218987514 IErMin=14 ErrMin= 4.10D-08 - ErrMax= 4.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 7.87D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.171D-05-0.201D-04 0.105D-04 0.604D-04 0.227D-03-0.101D-03 - Coeff-Com: -0.697D-03-0.101D-02 0.120D-02 0.181D-01-0.199D-01-0.185D+00 - Coeff-Com: 0.149D+00 0.104D+01 - Coeff: 0.171D-05-0.201D-04 0.105D-04 0.604D-04 0.227D-03-0.101D-03 - Coeff: -0.697D-03-0.101D-02 0.120D-02 0.181D-01-0.199D-01-0.185D+00 - Coeff: 0.149D+00 0.104D+01 - Gap= 0.357 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=5.87D-09 MaxDP=1.29D-07 DE=-7.67D-12 OVMax= 9.51D-07 - - SCF Done: E(UM062X) = -230.673218988 A.U. after 14 cycles - NFock= 14 Conv=0.59D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294597031582D+02 PE=-8.013416132003D+02 EE= 2.111918191986D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:37:47 2019, MaxMem= 671088640 cpu: 127.1 elap: 17.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:37:48 2019, MaxMem= 671088640 cpu: 5.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:37:48 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:37:51 2019, MaxMem= 671088640 cpu: 61.3 elap: 3.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-2.25180038D-01 5.16735598D-01 4.87522564D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001558578 -0.000382307 0.002935592 - 2 8 0.000368424 -0.005848304 -0.002383063 - 3 6 -0.006171110 -0.005247951 -0.003457207 - 4 6 0.000064759 -0.001758525 0.000209608 - 5 1 0.003522493 0.013300294 0.002582021 - 6 1 0.000518932 -0.000150356 0.000627947 - 7 1 -0.001058774 -0.000905873 0.000516100 - 8 1 0.000422984 -0.000603506 -0.000141816 - 9 1 0.001074216 0.001346128 -0.000165843 - 10 1 -0.000052886 -0.000079977 -0.000046660 - 11 1 -0.000247617 0.000330379 -0.000676677 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013300294 RMS 0.003186097 - Leave Link 716 at Thu May 23 11:37:51 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.016378600 RMS 0.003021503 - Search for a local minimum. - Step number 43 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .11425D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 39 41 43 42 - DE= 6.16D-05 DEPred=-1.99D-04 R=-3.10D-01 - Trust test=-3.10D-01 RLast= 4.45D-01 DXMaxT set to 5.00D-02 - ITU= -1 0 -1 -1 1 1 -1 0 0 -1 0 1 1 1 -1 1 0 1 1 0 - ITU= 1 0 -1 -1 0 0 -1 -1 1 0 -1 -1 1 -1 0 -1 1 1 1 1 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00054 0.00301 0.01895 0.03052 0.04099 - Eigenvalues --- 0.04796 0.05571 0.05955 0.10663 0.13398 - Eigenvalues --- 0.16070 0.16567 0.17541 0.18590 0.24057 - Eigenvalues --- 0.31427 0.32440 0.32901 0.33883 0.34867 - Eigenvalues --- 0.40038 0.46658 0.55782 0.692941000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-1.05719314D-04 EMin= 5.35710980D-04 - Quartic linear search produced a step of -0.52232. - Iteration 1 RMS(Cart)= 0.05045888 RMS(Int)= 0.00224903 - Iteration 2 RMS(Cart)= 0.00192383 RMS(Int)= 0.00001096 - Iteration 3 RMS(Cart)= 0.00000515 RMS(Int)= 0.00001033 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001033 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.44D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.64465 -0.00138 -0.01091 -0.00115 -0.01206 2.63259 - R2 1.82291 -0.00002 -0.00117 -0.00050 -0.00167 1.82124 - R3 2.19858 -0.00220 0.00000 0.00000 0.00000 2.19858 - R4 2.83218 -0.00167 -0.00154 -0.00171 -0.00325 2.82893 - R5 2.58636 0.00600 0.00000 0.00000 0.00000 2.58636 - R6 2.05342 -0.00046 0.00017 0.00068 0.00086 2.05428 - R7 2.05064 0.00121 0.00281 0.00223 0.00505 2.05568 - R8 2.06825 -0.00035 0.00049 -0.00009 0.00039 2.06864 - R9 2.05223 0.00168 0.00288 0.00288 0.00576 2.05799 - R10 2.05780 -0.00003 -0.00115 0.00002 -0.00113 2.05668 - A1 1.78647 0.00124 0.00708 0.00233 0.00941 1.79587 - A2 1.79727 0.00538 0.02728 0.00283 0.03011 1.82738 - A3 1.83721 -0.00089 0.00259 -0.00232 0.00027 1.83748 - A4 2.02423 0.00037 0.00310 0.00263 0.00574 2.02997 - A5 2.04452 -0.00041 -0.00929 -0.00244 -0.01170 2.03282 - A6 1.71649 -0.00020 -0.00730 -0.00284 -0.01014 1.70635 - A7 1.79771 0.00086 0.01204 0.00213 0.01415 1.81186 - A8 1.98474 0.00023 0.00127 0.00204 0.00332 1.98806 - A9 1.93703 -0.00086 -0.00461 -0.00148 -0.00610 1.93094 - A10 1.93075 -0.00042 -0.00139 -0.00195 -0.00334 1.92742 - A11 1.94257 0.00022 0.00157 0.00001 0.00158 1.94415 - A12 1.88256 0.00064 0.00083 0.00162 0.00245 1.88501 - A13 1.87762 0.00026 0.00134 0.00135 0.00269 1.88032 - A14 1.89112 0.00020 0.00244 0.00063 0.00307 1.89419 - A15 2.57727 0.01638 0.00000 0.00000 0.00000 2.57727 - D1 -1.73203 0.00075 0.04454 0.00456 0.04910 -1.68294 - D2 -0.85771 0.00109 0.10087 0.00740 0.10827 -0.74944 - D3 3.11293 -0.00026 -0.07199 0.03843 -0.03357 3.07935 - D4 1.02387 -0.00023 -0.06915 0.03865 -0.03052 0.99335 - D5 -1.07961 -0.00035 -0.07235 0.03916 -0.03320 -1.11281 - D6 1.23703 0.00035 -0.06616 0.04205 -0.02411 1.21292 - D7 -0.85203 0.00038 -0.06332 0.04227 -0.02106 -0.87309 - D8 -2.95551 0.00026 -0.06652 0.04278 -0.02374 -2.97925 - D9 -1.18581 -0.00001 -0.06026 0.03823 -0.02202 -1.20782 - D10 3.00832 0.00002 -0.05742 0.03844 -0.01896 2.98935 - D11 0.90484 -0.00010 -0.06061 0.03895 -0.02165 0.88319 - D12 -0.75174 0.00050 -0.02666 0.00952 -0.01717 -0.76890 - D13 1.34147 0.00054 -0.02538 0.01050 -0.01487 1.32660 - D14 -2.90291 0.00096 -0.02316 0.01232 -0.01081 -2.91373 - Item Value Threshold Converged? - Maximum Force 0.005375 0.002500 NO - RMS Force 0.001142 0.001667 YES - Maximum Displacement 0.143891 0.010000 NO - RMS Displacement 0.050663 0.006667 NO - Predicted change in Energy=-1.460297D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:37:51 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.856480 0.977127 -0.179863 - 2 8 0 1.641352 -0.033288 0.754761 - 3 6 0 -0.410080 -0.721672 -0.356728 - 4 6 0 -1.259244 0.310389 0.317663 - 5 1 0 0.791798 -0.683037 0.296862 - 6 1 0 -0.045381 -0.471545 -1.349789 - 7 1 0 -0.729494 -1.756257 -0.252029 - 8 1 0 -2.229501 0.397874 -0.181602 - 9 1 0 -0.773548 1.284488 0.282462 - 10 1 0 -1.444206 0.053570 1.358976 - 11 1 0 2.601925 0.642351 -0.690811 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.393105 0.000000 - 3 C 2.838043 2.432623 0.000000 - 4 C 3.224873 2.953409 1.497008 0.000000 - 5 H 2.029029 1.163438 1.368643 2.279057 0.000000 - 6 H 2.661663 2.732448 1.087078 2.205738 1.859317 - 7 H 3.763490 3.098897 1.087820 2.208213 1.940982 - 8 H 4.126836 4.005768 2.143443 1.094677 3.244310 - 9 H 2.687984 2.791297 2.136668 1.089041 2.514294 - 10 H 3.757061 3.145360 2.148035 1.088347 2.582710 - 11 H 0.963759 1.862490 3.323303 4.004478 2.451267 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.823067 0.000000 - 8 H 2.625058 2.625883 0.000000 - 9 H 2.505618 3.087677 1.766703 0.000000 - 10 H 3.093520 2.526187 1.763126 1.767434 0.000000 - 11 H 2.946735 4.128462 4.864334 3.571192 4.573780 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.30D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.540513 -0.471330 0.391204 - 2 8 0 1.127699 0.315104 -0.682038 - 3 6 0 -1.042521 0.703567 0.346016 - 4 6 0 -1.636821 -0.577715 -0.150127 - 5 1 0 0.150105 0.827337 -0.313913 - 6 1 0 -0.649154 0.691637 1.359356 - 7 1 0 -1.576365 1.616454 0.091064 - 8 1 0 -2.573459 -0.796391 0.372566 - 9 1 0 -0.952569 -1.406816 0.024232 - 10 1 0 -1.855367 -0.527754 -1.215134 - 11 1 0 2.187160 0.090229 0.833165 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.4325980 3.6743403 3.5099354 - Leave Link 202 at Thu May 23 11:37:51 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.3175694779 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:37:51 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.66D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:37:51 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:37:51 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999732 0.023138 -0.000312 0.001022 Ang= 2.65 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.998553 -0.053593 0.003240 -0.003100 Ang= -6.17 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 4.78D-01 - Max alpha theta= 3.170 degrees. - Max beta theta= 3.526 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - Leave Link 401 at Thu May 23 11:37:52 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.672969967173 - DIIS: error= 1.89D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.672969967173 IErMin= 1 ErrMin= 1.89D-03 - ErrMax= 1.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 1.32D-03 - IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.930 Goal= None Shift= 0.000 - Gap= 19.854 Goal= None Shift= 0.000 - GapD= 19.854 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=7.75D-05 MaxDP=1.98D-03 OVMax= 6.16D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -230.673367048946 Delta-E= -0.000397081773 Rises=F Damp=F - DIIS: error= 1.73D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.673367048946 IErMin= 2 ErrMin= 1.73D-04 - ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-05 BMatP= 1.32D-03 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 - Coeff-Com: -0.106D+00 0.111D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.106D+00 0.111D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.01D-05 MaxDP=5.57D-04 DE=-3.97D-04 OVMax= 1.84D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.673384943850 Delta-E= -0.000017894904 Rises=F Damp=F - DIIS: error= 1.06D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.673384943850 IErMin= 3 ErrMin= 1.06D-04 - ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 3.79D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 - Coeff-Com: -0.613D-01 0.471D+00 0.591D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.612D-01 0.470D+00 0.591D+00 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=6.09D-06 MaxDP=2.43D-04 DE=-1.79D-05 OVMax= 5.99D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -230.673387505728 Delta-E= -0.000002561878 Rises=F Damp=F - DIIS: error= 3.57D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.673387505728 IErMin= 4 ErrMin= 3.57D-05 - ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-06 BMatP= 1.63D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.281D-02-0.542D-01 0.277D+00 0.780D+00 - Coeff: -0.281D-02-0.542D-01 0.277D+00 0.780D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=3.16D-06 MaxDP=8.36D-05 DE=-2.56D-06 OVMax= 2.83D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.673388115058 Delta-E= -0.000000609330 Rises=F Damp=F - DIIS: error= 1.87D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.673388115058 IErMin= 5 ErrMin= 1.87D-05 - ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-07 BMatP= 2.97D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.396D-02-0.647D-01 0.717D-01 0.354D+00 0.635D+00 - Coeff: 0.396D-02-0.647D-01 0.717D-01 0.354D+00 0.635D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=9.42D-07 MaxDP=2.87D-05 DE=-6.09D-07 OVMax= 8.50D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -230.673388176182 Delta-E= -0.000000061123 Rises=F Damp=F - DIIS: error= 4.91D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.673388176182 IErMin= 6 ErrMin= 4.91D-06 - ErrMax= 4.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-08 BMatP= 2.95D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.214D-02-0.227D-01-0.458D-03 0.647D-01 0.260D+00 0.696D+00 - Coeff: 0.214D-02-0.227D-01-0.458D-03 0.647D-01 0.260D+00 0.696D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=3.50D-07 MaxDP=1.02D-05 DE=-6.11D-08 OVMax= 5.81D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -230.673388184574 Delta-E= -0.000000008393 Rises=F Damp=F - DIIS: error= 1.50D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.673388184574 IErMin= 7 ErrMin= 1.50D-06 - ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 2.96D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.313D-03 0.685D-02-0.941D-02-0.444D-01-0.878D-01 0.730D-01 - Coeff-Com: 0.106D+01 - Coeff: -0.313D-03 0.685D-02-0.941D-02-0.444D-01-0.878D-01 0.730D-01 - Coeff: 0.106D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.13D-07 MaxDP=5.98D-06 DE=-8.39D-09 OVMax= 2.80D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -230.673388186170 Delta-E= -0.000000001595 Rises=F Damp=F - DIIS: error= 1.19D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.673388186170 IErMin= 8 ErrMin= 1.19D-06 - ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-10 BMatP= 2.45D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.324D-03 0.467D-02-0.293D-02-0.217D-01-0.624D-01-0.490D-01 - Coeff-Com: 0.405D+00 0.727D+00 - Coeff: -0.324D-03 0.467D-02-0.293D-02-0.217D-01-0.624D-01-0.490D-01 - Coeff: 0.405D+00 0.727D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=6.03D-08 MaxDP=1.34D-06 DE=-1.60D-09 OVMax= 1.17D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.673388186391 Delta-E= -0.000000000221 Rises=F Damp=F - DIIS: error= 2.30D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.673388186391 IErMin= 9 ErrMin= 2.30D-07 - ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-11 BMatP= 4.86D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.191D-04-0.608D-03 0.131D-02 0.491D-02 0.382D-02-0.135D-01 - Coeff-Com: -0.119D+00 0.515D-01 0.107D+01 - Coeff: 0.191D-04-0.608D-03 0.131D-02 0.491D-02 0.382D-02-0.135D-01 - Coeff: -0.119D+00 0.515D-01 0.107D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=3.60D-08 MaxDP=1.00D-06 DE=-2.21D-10 OVMax= 7.01D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -230.673388186441 Delta-E= -0.000000000050 Rises=F Damp=F - DIIS: error= 1.12D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.673388186441 IErMin=10 ErrMin= 1.12D-07 - ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-12 BMatP= 4.59D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.460D-04-0.691D-03 0.533D-03 0.339D-02 0.841D-02 0.685D-02 - Coeff-Com: -0.617D-01-0.102D+00 0.305D-01 0.111D+01 - Coeff: 0.460D-04-0.691D-03 0.533D-03 0.339D-02 0.841D-02 0.685D-02 - Coeff: -0.617D-01-0.102D+00 0.305D-01 0.111D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.92D-08 MaxDP=7.56D-07 DE=-4.99D-11 OVMax= 4.33D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -230.673388186455 Delta-E= -0.000000000015 Rises=F Damp=F - DIIS: error= 5.90D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.673388186455 IErMin=11 ErrMin= 5.90D-08 - ErrMax= 5.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-12 BMatP= 8.15D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.141D-04 0.298D-03-0.482D-03-0.200D-02-0.287D-02 0.361D-02 - Coeff-Com: 0.443D-01 0.541D-02-0.303D+00-0.163D+00 0.142D+01 - Coeff: -0.141D-04 0.298D-03-0.482D-03-0.200D-02-0.287D-02 0.361D-02 - Coeff: 0.443D-01 0.541D-02-0.303D+00-0.163D+00 0.142D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.44D-08 MaxDP=6.40D-07 DE=-1.48D-11 OVMax= 3.52D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -230.673388186460 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 2.32D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.673388186460 IErMin=12 ErrMin= 2.32D-08 - ErrMax= 2.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-13 BMatP= 2.18D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.863D-05 0.134D-03-0.133D-03-0.719D-03-0.139D-02-0.987D-03 - Coeff-Com: 0.112D-01 0.154D-01-0.200D-01-0.195D+00 0.344D-01 0.116D+01 - Coeff: -0.863D-05 0.134D-03-0.133D-03-0.719D-03-0.139D-02-0.987D-03 - Coeff: 0.112D-01 0.154D-01-0.200D-01-0.195D+00 0.344D-01 0.116D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=5.47D-09 MaxDP=2.51D-07 DE=-5.12D-12 OVMax= 1.44D-06 - - SCF Done: E(UM062X) = -230.673388186 A.U. after 12 cycles - NFock= 12 Conv=0.55D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294618544497D+02 PE=-8.019254665038D+02 EE= 2.114726543898D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:38:08 2019, MaxMem= 671088640 cpu: 109.8 elap: 16.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:38:08 2019, MaxMem= 671088640 cpu: 4.1 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:38:08 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:38:11 2019, MaxMem= 671088640 cpu: 64.0 elap: 3.2 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-2.50581435D-01 4.39425300D-01 5.85231165D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000862346 0.000784078 0.000496153 - 2 8 0.002528471 -0.007386705 0.002048527 - 3 6 -0.005335185 -0.007755865 -0.002330889 - 4 6 0.000582645 0.001080187 -0.001081007 - 5 1 0.002463968 0.013725336 0.000559247 - 6 1 -0.000323450 -0.000140831 0.000483880 - 7 1 0.000424293 0.000351691 -0.000191512 - 8 1 0.000372084 0.000041988 0.000291681 - 9 1 -0.000305144 -0.000361912 0.000036354 - 10 1 -0.000106841 -0.000064136 0.000132174 - 11 1 0.000561506 -0.000273831 -0.000444608 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013725336 RMS 0.003302995 - Leave Link 716 at Thu May 23 11:38:11 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.016071056 RMS 0.002764124 - Search for a local minimum. - Step number 44 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .44035D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 39 43 42 44 - DE= -1.08D-04 DEPred=-1.46D-04 R= 7.37D-01 - TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 8.4090D-02 9.5904D-01 - Trust test= 7.37D-01 RLast= 3.20D-01 DXMaxT set to 8.41D-02 - ITU= 1 -1 0 -1 -1 1 1 -1 0 0 -1 0 1 1 1 -1 1 0 1 1 - ITU= 0 1 0 -1 -1 0 0 -1 -1 1 0 -1 -1 1 -1 0 -1 1 1 1 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00041 0.00253 0.01780 0.02473 0.03847 - Eigenvalues --- 0.04636 0.05584 0.06100 0.10631 0.13285 - Eigenvalues --- 0.16038 0.16583 0.17487 0.17915 0.24143 - Eigenvalues --- 0.31570 0.32525 0.32942 0.34371 0.35294 - Eigenvalues --- 0.40155 0.46054 0.55703 0.664681000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-1.34223284D-04 EMin= 4.12805362D-04 - Quartic linear search produced a step of -0.10680. - Iteration 1 RMS(Cart)= 0.05040144 RMS(Int)= 0.01564196 - Iteration 2 RMS(Cart)= 0.04645542 RMS(Int)= 0.00159596 - Iteration 3 RMS(Cart)= 0.00174682 RMS(Int)= 0.00000281 - Iteration 4 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000261 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.02D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63259 0.00030 -0.00094 -0.00573 -0.00667 2.62591 - R2 1.82124 0.00079 -0.00006 -0.00022 -0.00028 1.82095 - R3 2.19858 -0.00146 0.00000 0.00000 -0.00000 2.19858 - R4 2.82893 -0.00004 0.00003 -0.00054 -0.00051 2.82843 - R5 2.58636 0.00553 0.00000 0.00000 -0.00000 2.58636 - R6 2.05428 -0.00058 -0.00006 -0.00035 -0.00041 2.05387 - R7 2.05568 -0.00049 0.00004 0.00186 0.00190 2.05758 - R8 2.06864 -0.00048 0.00006 -0.00110 -0.00104 2.06760 - R9 2.05799 -0.00045 -0.00003 0.00179 0.00176 2.05975 - R10 2.05668 0.00019 -0.00011 0.00025 0.00014 2.05682 - A1 1.79587 0.00004 0.00044 0.00219 0.00264 1.79851 - A2 1.82738 -0.00015 0.00236 0.01772 0.02008 1.84745 - A3 1.83748 -0.00079 0.00050 -0.00260 -0.00210 1.83538 - A4 2.02997 -0.00055 0.00002 0.00032 0.00033 2.03030 - A5 2.03282 0.00090 -0.00065 -0.00188 -0.00253 2.03029 - A6 1.70635 0.00042 -0.00041 0.00639 0.00598 1.71233 - A7 1.81186 0.00012 0.00095 0.00146 0.00241 1.81427 - A8 1.98806 -0.00019 -0.00010 -0.00188 -0.00199 1.98608 - A9 1.93094 0.00024 -0.00029 -0.00061 -0.00090 1.93003 - A10 1.92742 0.00013 0.00007 -0.00052 -0.00044 1.92697 - A11 1.94415 -0.00008 0.00015 -0.00142 -0.00127 1.94288 - A12 1.88501 -0.00015 -0.00009 -0.00017 -0.00026 1.88475 - A13 1.88032 -0.00011 -0.00001 0.00168 0.00166 1.88198 - A14 1.89419 -0.00004 0.00017 0.00115 0.00133 1.89552 - A15 2.57727 0.01607 0.00000 0.00000 0.00000 2.57727 - D1 -1.68294 0.00016 0.00386 0.01562 0.01948 -1.66345 - D2 -0.74944 0.00126 0.00906 0.28722 0.29628 -0.45315 - D3 3.07935 -0.00008 -0.01114 -0.01400 -0.02514 3.05422 - D4 0.99335 -0.00013 -0.01088 -0.01307 -0.02395 0.96940 - D5 -1.11281 -0.00012 -0.01125 -0.01323 -0.02448 -1.13729 - D6 1.21292 0.00014 -0.01095 -0.02023 -0.03119 1.18173 - D7 -0.87309 0.00008 -0.01070 -0.01930 -0.03000 -0.90308 - D8 -2.97925 0.00010 -0.01107 -0.01946 -0.03053 -3.00978 - D9 -1.20782 0.00001 -0.00997 -0.01493 -0.02489 -1.23272 - D10 2.98935 -0.00005 -0.00972 -0.01399 -0.02371 2.96565 - D11 0.88319 -0.00003 -0.01008 -0.01416 -0.02424 0.85896 - D12 -0.76890 0.00107 -0.00362 -0.12071 -0.12433 -0.89323 - D13 1.32660 0.00039 -0.00360 -0.11866 -0.12227 1.20433 - D14 -2.91373 0.00037 -0.00358 -0.11805 -0.12162 -3.03535 - Item Value Threshold Converged? - Maximum Force 0.001257 0.002500 YES - RMS Force 0.000440 0.001667 YES - Maximum Displacement 0.301685 0.010000 NO - RMS Displacement 0.088171 0.006667 NO - Predicted change in Energy=-8.730726D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:38:12 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.782553 1.001889 -0.098908 - 2 8 0 1.691094 -0.108284 0.731794 - 3 6 0 -0.396662 -0.741970 -0.344018 - 4 6 0 -1.224447 0.324289 0.302581 - 5 1 0 0.793092 -0.730914 0.332405 - 6 1 0 -0.011458 -0.518348 -1.335422 - 7 1 0 -0.753036 -1.764661 -0.231586 - 8 1 0 -2.170991 0.452917 -0.230921 - 9 1 0 -0.696478 1.277713 0.286049 - 10 1 0 -1.455847 0.073364 1.336095 - 11 1 0 2.442280 0.734005 -0.748168 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.389574 0.000000 - 3 C 2.801802 2.432623 0.000000 - 4 C 3.108437 2.978544 1.496739 0.000000 - 5 H 2.041487 1.163438 1.368643 2.277016 0.000000 - 6 H 2.656795 2.709283 1.086862 2.205546 1.863902 - 7 H 3.755078 3.105714 1.088826 2.207097 1.943510 - 8 H 3.993659 4.019635 2.142146 1.094128 3.241076 - 9 H 2.523859 2.796458 2.136819 1.089973 2.501110 - 10 H 3.661780 3.209582 2.146957 1.088421 2.590749 - 11 H 0.963608 1.861188 3.225124 3.836252 2.456308 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.822550 0.000000 - 8 H 2.612826 2.632157 0.000000 - 9 H 2.514808 3.086614 1.766844 0.000000 - 10 H 3.094088 2.515930 1.763811 1.769094 0.000000 - 11 H 2.816750 4.089038 4.650680 3.349183 4.469451 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.29D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.467823 -0.562109 0.313007 - 2 8 0 1.173905 0.447002 -0.595960 - 3 6 0 -1.040929 0.683487 0.381915 - 4 6 0 -1.596696 -0.575055 -0.207510 - 5 1 0 0.149044 0.885798 -0.263235 - 6 1 0 -0.655500 0.611788 1.395608 - 7 1 0 -1.602566 1.596121 0.189024 - 8 1 0 -2.513932 -0.870217 0.310826 - 9 1 0 -0.878608 -1.389352 -0.111017 - 10 1 0 -1.836172 -0.446311 -1.261425 - 11 1 0 2.029665 -0.117566 0.957410 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0860454 3.8444186 3.5568812 - Leave Link 202 at Thu May 23 11:38:12 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.9482121662 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:38:12 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.43D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:38:12 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:38:12 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.998287 -0.057917 0.008166 0.001217 Ang= -6.71 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.611302494458 - Leave Link 401 at Thu May 23 11:38:13 2019, MaxMem= 671088640 cpu: 10.6 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.661650979473 - DIIS: error= 4.82D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.661650979473 IErMin= 1 ErrMin= 4.82D-03 - ErrMax= 4.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-02 BMatP= 3.18D-02 - IDIUse=3 WtCom= 9.52D-01 WtEn= 4.82D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.833 Goal= None Shift= 0.000 - Gap= 0.862 Goal= None Shift= 0.000 - GapD= 0.833 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.02D-04 MaxDP=1.16D-02 OVMax= 3.15D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.672511484944 Delta-E= -0.010860505471 Rises=F Damp=F - DIIS: error= 1.12D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.672511484944 IErMin= 2 ErrMin= 1.12D-03 - ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 3.18D-02 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 - Coeff-Com: -0.135D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.133D+00 0.113D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=1.24D-04 MaxDP=2.83D-03 DE=-1.09D-02 OVMax= 1.25D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.673168455465 Delta-E= -0.000656970520 Rises=F Damp=F - DIIS: error= 7.40D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.673168455465 IErMin= 3 ErrMin= 7.40D-04 - ErrMax= 7.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-04 BMatP= 1.45D-03 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.40D-03 - Coeff-Com: -0.864D-01 0.530D+00 0.556D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.858D-01 0.526D+00 0.559D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=4.07D-05 MaxDP=1.50D-03 DE=-6.57D-04 OVMax= 4.03D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.673306341280 Delta-E= -0.000137885815 Rises=F Damp=F - DIIS: error= 2.35D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.673306341280 IErMin= 4 ErrMin= 2.35D-04 - ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 7.86D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 - Coeff-Com: 0.372D-03-0.886D-01 0.234D+00 0.854D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.372D-03-0.884D-01 0.234D+00 0.854D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.62D-05 MaxDP=8.35D-04 DE=-1.38D-04 OVMax= 3.96D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.673342159014 Delta-E= -0.000035817735 Rises=F Damp=F - DIIS: error= 1.44D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.673342159014 IErMin= 5 ErrMin= 1.44D-04 - ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 1.12D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 - Coeff-Com: 0.898D-02-0.935D-01 0.433D-01 0.366D+00 0.675D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.897D-02-0.934D-01 0.432D-01 0.366D+00 0.676D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=9.78D-06 MaxDP=4.54D-04 DE=-3.58D-05 OVMax= 2.31D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.673348746286 Delta-E= -0.000006587271 Rises=F Damp=F - DIIS: error= 5.67D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.673348746286 IErMin= 6 ErrMin= 5.67D-05 - ErrMax= 5.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-06 BMatP= 1.53D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.370D-02-0.193D-01-0.338D-01-0.429D-01 0.215D+00 0.877D+00 - Coeff: 0.370D-02-0.193D-01-0.338D-01-0.429D-01 0.215D+00 0.877D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=7.56D-06 MaxDP=3.58D-04 DE=-6.59D-06 OVMax= 1.69D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.673351820033 Delta-E= -0.000003073748 Rises=F Damp=F - DIIS: error= 3.78D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.673351820033 IErMin= 7 ErrMin= 3.78D-05 - ErrMax= 3.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-07 BMatP= 3.02D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.274D-02 0.302D-01-0.139D-01-0.117D+00-0.256D+00 0.795D-01 - Coeff-Com: 0.128D+01 - Coeff: -0.274D-02 0.302D-01-0.139D-01-0.117D+00-0.256D+00 0.795D-01 - Coeff: 0.128D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=7.47D-06 MaxDP=2.96D-04 DE=-3.07D-06 OVMax= 2.05D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.673353409617 Delta-E= -0.000001589584 Rises=F Damp=F - DIIS: error= 1.53D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.673353409617 IErMin= 8 ErrMin= 1.53D-05 - ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 8.01D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.109D-02 0.812D-02 0.299D-02-0.110D-01-0.765D-01-0.135D+00 - Coeff-Com: 0.185D+00 0.103D+01 - Coeff: -0.109D-02 0.812D-02 0.299D-02-0.110D-01-0.765D-01-0.135D+00 - Coeff: 0.185D+00 0.103D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=2.89D-06 MaxDP=1.27D-04 DE=-1.59D-06 OVMax= 7.62D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.673353667419 Delta-E= -0.000000257802 Rises=F Damp=F - DIIS: error= 8.24D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.673353667419 IErMin= 9 ErrMin= 8.24D-06 - ErrMax= 8.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-08 BMatP= 1.49D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.532D-03-0.716D-02 0.459D-02 0.322D-01 0.641D-01-0.588D-01 - Coeff-Com: -0.382D+00 0.308D+00 0.104D+01 - Coeff: 0.532D-03-0.716D-02 0.459D-02 0.322D-01 0.641D-01-0.588D-01 - Coeff: -0.382D+00 0.308D+00 0.104D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=1.70D-06 MaxDP=7.21D-05 DE=-2.58D-07 OVMax= 4.71D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.673353725054 Delta-E= -0.000000057635 Rises=F Damp=F - DIIS: error= 1.61D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.673353725054 IErMin=10 ErrMin= 1.61D-06 - ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 3.92D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.103D-03-0.830D-03-0.283D-03 0.114D-02 0.132D-01 0.958D-02 - Coeff-Com: -0.291D-01-0.933D-01 0.239D-01 0.108D+01 - Coeff: 0.103D-03-0.830D-03-0.283D-03 0.114D-02 0.132D-01 0.958D-02 - Coeff: -0.291D-01-0.933D-01 0.239D-01 0.108D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=3.10D-07 MaxDP=1.17D-05 DE=-5.76D-08 OVMax= 7.59D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.673353727347 Delta-E= -0.000000002293 Rises=F Damp=F - DIIS: error= 3.78D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.673353727347 IErMin=11 ErrMin= 3.78D-07 - ErrMax= 3.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 2.15D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.365D-04 0.586D-03-0.580D-03-0.318D-02-0.374D-02 0.771D-02 - Coeff-Com: 0.314D-01-0.456D-01-0.975D-01 0.165D+00 0.946D+00 - Coeff: -0.365D-04 0.586D-03-0.580D-03-0.318D-02-0.374D-02 0.771D-02 - Coeff: 0.314D-01-0.456D-01-0.975D-01 0.165D+00 0.946D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=7.22D-08 MaxDP=2.16D-06 DE=-2.29D-09 OVMax= 1.70D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.673353727481 Delta-E= -0.000000000135 Rises=F Damp=F - DIIS: error= 1.04D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.673353727481 IErMin=12 ErrMin= 1.04D-07 - ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 1.81D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.965D-05 0.102D-03-0.466D-04-0.380D-03-0.975D-03-0.122D-03 - Coeff-Com: 0.401D-02 0.275D-02-0.720D-02-0.654D-01 0.702D-01 0.997D+00 - Coeff: -0.965D-05 0.102D-03-0.466D-04-0.380D-03-0.975D-03-0.122D-03 - Coeff: 0.401D-02 0.275D-02-0.720D-02-0.654D-01 0.702D-01 0.997D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=1.72D-08 MaxDP=4.14D-07 DE=-1.35D-10 OVMax= 3.04D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.673353727501 Delta-E= -0.000000000019 Rises=F Damp=F - DIIS: error= 4.71D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.673353727501 IErMin=13 ErrMin= 4.71D-08 - ErrMax= 4.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 1.38D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.389D-05-0.631D-04 0.636D-04 0.351D-03 0.461D-03-0.100D-02 - Coeff-Com: -0.316D-02 0.460D-02 0.108D-01-0.184D-01-0.995D-01 0.325D-02 - Coeff-Com: 0.110D+01 - Coeff: 0.389D-05-0.631D-04 0.636D-04 0.351D-03 0.461D-03-0.100D-02 - Coeff: -0.316D-02 0.460D-02 0.108D-01-0.184D-01-0.995D-01 0.325D-02 - Coeff: 0.110D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=7.58D-09 MaxDP=1.94D-07 DE=-1.93D-11 OVMax= 9.57D-07 - - SCF Done: E(UM062X) = -230.673353728 A.U. after 13 cycles - NFock= 13 Conv=0.76D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294663880350D+02 PE=-8.031687214425D+02 EE= 2.120807675138D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:38:31 2019, MaxMem= 671088640 cpu: 124.2 elap: 18.1 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:38:31 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:38:31 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:38:34 2019, MaxMem= 671088640 cpu: 63.6 elap: 3.2 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-3.12710187D-01 3.04612729D-01 6.86475342D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000594900 0.000664608 -0.000131307 - 2 8 0.003029517 -0.007828213 0.005296754 - 3 6 -0.006404099 -0.008336102 -0.001153207 - 4 6 0.001472782 0.001302699 -0.000294543 - 5 1 0.002312047 0.014462919 -0.002688358 - 6 1 -0.000522037 -0.000247268 0.000387028 - 7 1 0.000706054 0.000623054 -0.000547518 - 8 1 0.000195694 0.000117769 0.000286747 - 9 1 -0.000586198 -0.000678389 -0.000350023 - 10 1 -0.000408828 -0.000004737 0.000035425 - 11 1 0.000799969 -0.000076340 -0.000840998 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.014462919 RMS 0.003656104 - Leave Link 716 at Thu May 23 11:38:34 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.018890563 RMS 0.003192162 - Search for a local minimum. - Step number 45 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .49837D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 38 39 41 43 42 - 44 45 - DE= 3.45D-05 DEPred=-8.73D-05 R=-3.95D-01 - Trust test=-3.95D-01 RLast= 3.75D-01 DXMaxT set to 5.00D-02 - ITU= -1 1 -1 0 -1 -1 1 1 -1 0 0 -1 0 1 1 1 -1 1 0 1 - ITU= 1 0 1 0 -1 -1 0 0 -1 -1 1 0 -1 -1 1 -1 0 -1 1 1 - Eigenvalues --- 0.00049 0.00174 0.00962 0.02240 0.03763 - Eigenvalues --- 0.04574 0.05637 0.06179 0.10293 0.12221 - Eigenvalues --- 0.14869 0.16238 0.16608 0.17493 0.23560 - Eigenvalues --- 0.28691 0.31259 0.32899 0.33690 0.34237 - Eigenvalues --- 0.38058 0.44922 0.56130 0.607821000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 - RFO step: Lambda=-2.79220296D-04. - NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=T DC= 3.45D-05 SmlDif= 1.00D-05 - NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.8633829314D-01 NUsed= 2 OKEnD=T EnDIS=T - InvSVX: RCond= 1.90D-02 Info= 0 Equed=N FErr= 4.75D-15 BErr= 9.90D-18 - IWarn = 0 - DidBck=T Rises=T En-DIIS coefs: 0.45128 0.54872 - Iteration 1 RMS(Cart)= 0.07461070 RMS(Int)= 0.02037463 - Iteration 2 RMS(Cart)= 0.01905527 RMS(Int)= 0.00028011 - Iteration 3 RMS(Cart)= 0.00055483 RMS(Int)= 0.00001240 - Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00001239 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.61D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62591 0.00119 0.00366 -0.00381 -0.00015 2.62577 - R2 1.82095 0.00111 0.00016 -0.00024 -0.00008 1.82087 - R3 2.19858 0.00013 0.00000 0.00000 -0.00000 2.19858 - R4 2.82843 -0.00004 0.00028 -0.00015 0.00013 2.82856 - R5 2.58636 0.00562 0.00000 0.00000 -0.00000 2.58636 - R6 2.05387 -0.00057 0.00022 0.00035 0.00058 2.05445 - R7 2.05758 -0.00088 -0.00104 0.00060 -0.00045 2.05714 - R8 2.06760 -0.00032 0.00057 -0.00297 -0.00240 2.06520 - R9 2.05975 -0.00091 -0.00097 -0.00306 -0.00402 2.05573 - R10 2.05682 0.00017 -0.00008 0.00224 0.00217 2.05898 - A1 1.79851 0.00061 -0.00145 0.00204 0.00060 1.79911 - A2 1.84745 -0.00050 -0.01102 0.00146 -0.00956 1.83790 - A3 1.83538 -0.00092 0.00115 -0.00147 -0.00032 1.83506 - A4 2.03030 -0.00042 -0.00018 -0.00140 -0.00158 2.02871 - A5 2.03029 0.00105 0.00139 0.00101 0.00239 2.03267 - A6 1.71233 0.00060 -0.00328 0.00658 0.00330 1.71563 - A7 1.81427 0.00003 -0.00132 -0.00987 -0.01119 1.80308 - A8 1.98608 -0.00044 0.00109 0.00393 0.00502 1.99110 - A9 1.93003 0.00020 0.00049 0.00238 0.00288 1.93291 - A10 1.92697 0.00001 0.00024 -0.00412 -0.00390 1.92307 - A11 1.94288 0.00017 0.00070 -0.00844 -0.00777 1.93511 - A12 1.88475 -0.00021 0.00014 0.00762 0.00777 1.89252 - A13 1.88198 -0.00030 -0.00091 0.00440 0.00349 1.88547 - A14 1.89552 0.00011 -0.00073 -0.00123 -0.00200 1.89351 - A15 2.57727 0.01889 -0.00000 0.00000 -0.00000 2.57727 - D1 -1.66345 -0.00010 -0.01069 0.07160 0.06090 -1.60255 - D2 -0.45315 -0.00027 -0.16258 -0.10934 -0.27192 -0.72507 - D3 3.05422 0.00003 0.01379 0.09041 0.10421 -3.12476 - D4 0.96940 0.00016 0.01314 0.08205 0.09520 1.06460 - D5 -1.13729 -0.00010 0.01343 0.09198 0.10540 -1.03189 - D6 1.18173 0.00005 0.01711 0.08403 0.10115 1.28288 - D7 -0.90308 0.00017 0.01646 0.07566 0.09214 -0.81095 - D8 -3.00978 -0.00008 0.01675 0.08560 0.10234 -2.90744 - D9 -1.23272 -0.00000 0.01366 0.07780 0.09146 -1.14126 - D10 2.96565 0.00012 0.01301 0.06943 0.08245 3.04810 - D11 0.85896 -0.00014 0.01330 0.07937 0.09265 0.95161 - D12 -0.89323 0.00071 0.06822 0.18683 0.25506 -0.63817 - D13 1.20433 0.00019 0.06709 0.18744 0.25455 1.45887 - D14 -3.03535 -0.00006 0.06674 0.19113 0.25784 -2.77751 - Item Value Threshold Converged? - Maximum Force 0.001188 0.002500 YES - RMS Force 0.000498 0.001667 YES - Maximum Displacement 0.260709 0.010000 NO - RMS Displacement 0.087106 0.006667 NO - Predicted change in Energy=-1.879544D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:38:34 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.796889 1.009478 -0.044332 - 2 8 0 1.637585 -0.108949 0.764645 - 3 6 0 -0.414445 -0.745898 -0.376023 - 4 6 0 -1.214916 0.328716 0.290975 - 5 1 0 0.797430 -0.735842 0.259934 - 6 1 0 -0.065154 -0.530309 -1.382725 - 7 1 0 -0.762485 -1.767795 -0.235939 - 8 1 0 -2.217311 0.388915 -0.140205 - 9 1 0 -0.727582 1.293038 0.164501 - 10 1 0 -1.317886 0.130814 1.357458 - 11 1 0 2.487975 0.737830 -0.658387 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.389496 0.000000 - 3 C 2.842774 2.432623 0.000000 - 4 C 3.105935 2.924495 1.496808 0.000000 - 5 H 2.034118 1.163438 1.368643 2.276792 0.000000 - 6 H 2.762145 2.772736 1.087167 2.204801 1.866715 - 7 H 3.781580 3.084359 1.088590 2.208549 1.934981 - 8 H 4.063015 3.990845 2.143300 1.092857 3.242507 - 9 H 2.548916 2.814206 2.132482 1.087845 2.539906 - 10 H 3.526881 3.023859 2.142379 1.089567 2.535787 - 11 H 0.963565 1.861509 3.271883 3.844485 2.423420 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.825585 0.000000 - 8 H 2.649643 2.603283 0.000000 - 9 H 2.481394 3.087113 1.769061 0.000000 - 10 H 3.084644 2.540099 1.765949 1.767023 0.000000 - 11 H 2.941311 4.125785 4.746574 3.365295 4.349331 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 8.37D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.494380 -0.529171 0.333362 - 2 8 0 1.138773 0.421052 -0.616016 - 3 6 0 -1.070726 0.695841 0.363911 - 4 6 0 -1.566539 -0.604086 -0.188170 - 5 1 0 0.149639 0.891653 -0.223922 - 6 1 0 -0.745269 0.684595 1.401159 - 7 1 0 -1.629819 1.586785 0.083440 - 8 1 0 -2.554681 -0.843235 0.212726 - 9 1 0 -0.884057 -1.408888 0.076250 - 10 1 0 -1.644761 -0.560106 -1.274035 - 11 1 0 2.067311 -0.036389 0.931170 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0501438 3.8524744 3.5726545 - Leave Link 202 at Thu May 23 11:38:34 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.9743711912 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:38:35 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.47D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:38:35 2019, MaxMem= 671088640 cpu: 4.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:38:35 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999678 0.024058 0.002739 -0.007537 Ang= 2.91 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.611685393726 - Leave Link 401 at Thu May 23 11:38:36 2019, MaxMem= 671088640 cpu: 9.8 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.667057074326 - DIIS: error= 6.44D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.667057074326 IErMin= 1 ErrMin= 6.44D-03 - ErrMax= 6.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-02 BMatP= 1.95D-02 - IDIUse=3 WtCom= 9.36D-01 WtEn= 6.44D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.836 Goal= None Shift= 0.000 - Gap= 0.872 Goal= None Shift= 0.000 - GapD= 0.836 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.19D-04 MaxDP=7.98D-03 OVMax= 2.24D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.673091460641 Delta-E= -0.006034386315 Rises=F Damp=F - DIIS: error= 6.53D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.673091460641 IErMin= 2 ErrMin= 6.53D-04 - ErrMax= 6.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-04 BMatP= 1.95D-02 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.53D-03 - Coeff-Com: -0.124D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.123D+00 0.112D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=8.20D-05 MaxDP=2.29D-03 DE=-6.03D-03 OVMax= 6.04D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.673397513696 Delta-E= -0.000306053054 Rises=F Damp=F - DIIS: error= 2.35D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.673397513696 IErMin= 3 ErrMin= 2.35D-04 - ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-05 BMatP= 5.04D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 - Coeff-Com: -0.414D-01 0.273D+00 0.768D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.413D-01 0.273D+00 0.769D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=2.15D-05 MaxDP=5.90D-04 DE=-3.06D-04 OVMax= 2.67D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.673415737194 Delta-E= -0.000018223498 Rises=F Damp=F - DIIS: error= 2.12D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.673415737194 IErMin= 4 ErrMin= 2.12D-04 - ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-05 BMatP= 8.44D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 - Coeff-Com: 0.780D-02-0.138D+00 0.459D+00 0.671D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.778D-02-0.137D+00 0.458D+00 0.672D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=1.32D-05 MaxDP=4.67D-04 DE=-1.82D-05 OVMax= 1.70D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.673428597965 Delta-E= -0.000012860771 Rises=F Damp=F - DIIS: error= 4.65D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.673428597965 IErMin= 5 ErrMin= 4.65D-05 - ErrMax= 4.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 5.24D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.577D-02-0.696D-01 0.103D+00 0.240D+00 0.721D+00 - Coeff: 0.577D-02-0.696D-01 0.103D+00 0.240D+00 0.721D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=5.25D-06 MaxDP=2.52D-04 DE=-1.29D-05 OVMax= 1.18D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.673430466506 Delta-E= -0.000001868542 Rises=F Damp=F - DIIS: error= 3.27D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.673430466506 IErMin= 6 ErrMin= 3.27D-05 - ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-07 BMatP= 3.01D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.510D-03 0.188D-01-0.105D+00-0.128D+00 0.230D+00 0.984D+00 - Coeff: -0.510D-03 0.188D-01-0.105D+00-0.128D+00 0.230D+00 0.984D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=5.10D-06 MaxDP=1.81D-04 DE=-1.87D-06 OVMax= 1.19D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.673431653602 Delta-E= -0.000001187096 Rises=F Damp=F - DIIS: error= 1.91D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.673431653602 IErMin= 7 ErrMin= 1.91D-05 - ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 9.43D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.218D-02 0.308D-01-0.726D-01-0.133D+00-0.181D+00 0.338D+00 - Coeff-Com: 0.102D+01 - Coeff: -0.218D-02 0.308D-01-0.726D-01-0.133D+00-0.181D+00 0.338D+00 - Coeff: 0.102D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=3.93D-06 MaxDP=1.83D-04 DE=-1.19D-06 OVMax= 1.04D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.673432118462 Delta-E= -0.000000464860 Rises=F Damp=F - DIIS: error= 8.86D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.673432118462 IErMin= 8 ErrMin= 8.86D-06 - ErrMax= 8.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-08 BMatP= 2.80D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.170D-03-0.536D-02 0.271D-01 0.349D-01-0.448D-01-0.243D+00 - Coeff-Com: -0.121D-01 0.124D+01 - Coeff: 0.170D-03-0.536D-02 0.271D-01 0.349D-01-0.448D-01-0.243D+00 - Coeff: -0.121D-01 0.124D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.92D-06 MaxDP=8.02D-05 DE=-4.65D-07 OVMax= 4.84D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.673432203410 Delta-E= -0.000000084948 Rises=F Damp=F - DIIS: error= 5.03D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.673432203410 IErMin= 9 ErrMin= 5.03D-06 - ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 4.32D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.500D-03-0.829D-02 0.253D-01 0.399D-01 0.165D-01-0.164D+00 - Coeff-Com: -0.204D+00 0.493D+00 0.801D+00 - Coeff: 0.500D-03-0.829D-02 0.253D-01 0.399D-01 0.165D-01-0.164D+00 - Coeff: -0.204D+00 0.493D+00 0.801D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=6.10D-07 MaxDP=2.68D-05 DE=-8.49D-08 OVMax= 1.65D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.673432213080 Delta-E= -0.000000009670 Rises=F Damp=F - DIIS: error= 1.00D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.673432213080 IErMin=10 ErrMin= 1.00D-06 - ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-10 BMatP= 1.08D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.873D-05 0.431D-03-0.284D-02-0.386D-02 0.773D-02 0.237D-01 - Coeff-Com: 0.259D-02-0.163D+00 0.295D-01 0.111D+01 - Coeff: -0.873D-05 0.431D-03-0.284D-02-0.386D-02 0.773D-02 0.237D-01 - Coeff: 0.259D-02-0.163D+00 0.295D-01 0.111D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.82D-07 MaxDP=6.72D-06 DE=-9.67D-09 OVMax= 4.32D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.673432213849 Delta-E= -0.000000000769 Rises=F Damp=F - DIIS: error= 2.26D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.673432213849 IErMin=11 ErrMin= 2.26D-07 - ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-11 BMatP= 6.59D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.396D-04 0.687D-03-0.225D-02-0.338D-02 0.179D-03 0.140D-01 - Coeff-Com: 0.170D-01-0.563D-01-0.507D-01 0.808D-01 0.100D+01 - Coeff: -0.396D-04 0.687D-03-0.225D-02-0.338D-02 0.179D-03 0.140D-01 - Coeff: 0.170D-01-0.563D-01-0.507D-01 0.808D-01 0.100D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=4.05D-08 MaxDP=9.34D-07 DE=-7.69D-10 OVMax= 6.55D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -230.673432213905 Delta-E= -0.000000000056 Rises=F Damp=F - DIIS: error= 1.10D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.673432213905 IErMin=12 ErrMin= 1.10D-07 - ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-12 BMatP= 5.81D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.363D-05-0.955D-04 0.466D-03 0.674D-03-0.598D-03-0.433D-02 - Coeff-Com: -0.156D-02 0.220D-01 0.594D-02-0.139D+00-0.110D+00 0.123D+01 - Coeff: 0.363D-05-0.955D-04 0.466D-03 0.674D-03-0.598D-03-0.433D-02 - Coeff: -0.156D-02 0.220D-01 0.594D-02-0.139D+00-0.110D+00 0.123D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=2.03D-08 MaxDP=4.78D-07 DE=-5.61D-11 OVMax= 3.32D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.673432213914 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 6.54D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.673432213914 IErMin=13 ErrMin= 6.54D-08 - ErrMax= 6.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 9.54D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.804D-05-0.146D-03 0.511D-03 0.775D-03-0.412D-04-0.395D-02 - Coeff-Com: -0.304D-02 0.155D-01 0.113D-01-0.531D-01-0.205D+00 0.375D+00 - Coeff-Com: 0.862D+00 - Coeff: 0.804D-05-0.146D-03 0.511D-03 0.775D-03-0.412D-04-0.395D-02 - Coeff: -0.304D-02 0.155D-01 0.113D-01-0.531D-01-0.205D+00 0.375D+00 - Coeff: 0.862D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=7.34D-09 MaxDP=1.73D-07 DE=-9.09D-12 OVMax= 9.87D-07 - - SCF Done: E(UM062X) = -230.673432214 A.U. after 13 cycles - NFock= 13 Conv=0.73D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294702890029D+02 PE=-8.032312456836D+02 EE= 2.121131532756D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:38:53 2019, MaxMem= 671088640 cpu: 119.8 elap: 17.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:38:53 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:38:53 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:38:57 2019, MaxMem= 671088640 cpu: 74.3 elap: 3.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-2.88243197D-01 3.54708321D-01 6.68159593D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001207673 0.000823386 -0.000538531 - 2 8 0.003447259 -0.008493061 0.002829382 - 3 6 -0.005160363 -0.007416065 -0.002324458 - 4 6 0.001591565 -0.000423567 0.000358777 - 5 1 0.001059094 0.014011186 0.001407924 - 6 1 -0.000471088 -0.000638978 -0.000080240 - 7 1 0.000736699 0.000865064 -0.000632920 - 8 1 -0.000243529 0.000169170 -0.000235404 - 9 1 -0.000332206 0.000501590 0.000564381 - 10 1 -0.000712673 0.000314793 -0.000438233 - 11 1 0.001292915 0.000286483 -0.000910678 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.014011186 RMS 0.003438951 - Leave Link 716 at Thu May 23 11:38:57 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.016725618 RMS 0.002879125 - Search for a local minimum. - Step number 46 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .62015D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 39 43 42 44 45 - 46 - DE= -7.85D-05 DEPred=-1.88D-04 R= 4.18D-01 - Trust test= 4.18D-01 RLast= 5.99D-01 DXMaxT set to 5.00D-02 - ITU= 0 -1 1 -1 0 -1 -1 1 1 -1 0 0 -1 0 1 1 1 -1 1 0 - ITU= 1 1 0 1 0 -1 -1 0 0 -1 -1 1 0 -1 -1 1 -1 0 -1 1 - Eigenvalues --- 0.00111 0.00260 0.00627 0.02267 0.03817 - Eigenvalues --- 0.04565 0.05750 0.06232 0.10427 0.11910 - Eigenvalues --- 0.14647 0.16240 0.17072 0.17717 0.23846 - Eigenvalues --- 0.28322 0.31258 0.32927 0.34006 0.34290 - Eigenvalues --- 0.37823 0.44815 0.56331 0.610321000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 - RFO step: Lambda=-1.47024749D-04. - NNeg= 0 NGDIIS= 3 SimSw= 2.50D-03 Rises=F DC= -7.85D-05 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.3029534892D-01 NUsed= 3 OKEnD=T EnDIS=F - InvSVX: RCond= 2.10D-02 Info= 0 Equed=N FErr= 1.75D-15 BErr= 6.07D-17 - DidBck=T Rises=F RFO-DIIS coefs: 0.58935 0.17508 0.23557 - Iteration 1 RMS(Cart)= 0.03648034 RMS(Int)= 0.00095561 - Iteration 2 RMS(Cart)= 0.00099826 RMS(Int)= 0.00000338 - Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000335 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62577 0.00178 0.00163 0.00143 0.00307 2.62883 - R2 1.82087 0.00145 0.00010 0.00142 0.00152 1.82239 - R3 2.19858 -0.00086 0.00000 0.00000 0.00000 2.19858 - R4 2.82856 0.00036 0.00007 0.00078 0.00084 2.82940 - R5 2.58636 0.00538 0.00000 0.00000 -0.00000 2.58636 - R6 2.05445 -0.00022 -0.00014 -0.00071 -0.00085 2.05360 - R7 2.05714 -0.00112 -0.00026 -0.00221 -0.00248 2.05466 - R8 2.06520 0.00032 0.00123 -0.00038 0.00085 2.06605 - R9 2.05573 0.00023 0.00124 -0.00121 0.00002 2.05575 - R10 2.05898 -0.00042 -0.00092 0.00015 -0.00077 2.05821 - A1 1.79911 0.00111 -0.00087 0.00048 -0.00039 1.79872 - A2 1.83790 -0.00116 -0.00080 -0.00137 -0.00217 1.83572 - A3 1.83506 -0.00001 0.00063 0.00373 0.00435 1.83941 - A4 2.02871 0.00010 0.00057 -0.00171 -0.00114 2.02757 - A5 2.03267 0.00048 -0.00038 0.00261 0.00223 2.03490 - A6 1.71563 0.00001 -0.00276 0.00523 0.00246 1.71809 - A7 1.80308 -0.00005 0.00403 -0.00587 -0.00184 1.80124 - A8 1.99110 -0.00057 -0.00159 -0.00320 -0.00480 1.98630 - A9 1.93291 -0.00034 -0.00097 -0.00153 -0.00250 1.93041 - A10 1.92307 0.00100 0.00171 0.00426 0.00596 1.92903 - A11 1.93511 0.00073 0.00349 -0.00014 0.00335 1.93847 - A12 1.89252 -0.00038 -0.00313 -0.00106 -0.00419 1.88833 - A13 1.88547 -0.00041 -0.00183 -0.00149 -0.00332 1.88215 - A14 1.89351 -0.00065 0.00051 -0.00014 0.00037 1.89388 - A15 2.57727 0.01673 0.00000 0.00000 -0.00000 2.57727 - D1 -1.60255 -0.00072 -0.02960 0.01016 -0.01944 -1.62199 - D2 -0.72507 0.00005 0.04187 -0.00405 0.03782 -0.68725 - D3 -3.12476 -0.00017 -0.03687 -0.02171 -0.05859 3.09984 - D4 1.06460 -0.00011 -0.03345 -0.02216 -0.05561 1.00899 - D5 -1.03189 -0.00042 -0.03752 -0.02468 -0.06220 -1.09409 - D6 1.28288 -0.00021 -0.03419 -0.02947 -0.06366 1.21922 - D7 -0.81095 -0.00016 -0.03077 -0.02992 -0.06068 -0.87163 - D8 -2.90744 -0.00047 -0.03483 -0.03244 -0.06727 -2.97471 - D9 -1.14126 0.00001 -0.03169 -0.02511 -0.05681 -1.19807 - D10 3.04810 0.00006 -0.02827 -0.02556 -0.05383 2.99426 - D11 0.95161 -0.00025 -0.03234 -0.02809 -0.06042 0.89118 - D12 -0.63817 0.00019 -0.07545 0.02909 -0.04637 -0.68454 - D13 1.45887 0.00029 -0.07573 0.03053 -0.04519 1.41368 - D14 -2.77751 -0.00033 -0.07723 0.02722 -0.05000 -2.82751 - Item Value Threshold Converged? - Maximum Force 0.001777 0.002500 YES - RMS Force 0.000620 0.001667 YES - Maximum Displacement 0.121771 0.010000 NO - RMS Displacement 0.036402 0.006667 NO - Predicted change in Energy=-7.408446D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:38:57 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.796808 1.007822 -0.074350 - 2 8 0 1.651318 -0.098878 0.755866 - 3 6 0 -0.409480 -0.744918 -0.363687 - 4 6 0 -1.220104 0.326571 0.297047 - 5 1 0 0.800881 -0.730683 0.275067 - 6 1 0 -0.061065 -0.530289 -1.370413 - 7 1 0 -0.750825 -1.768027 -0.226193 - 8 1 0 -2.199296 0.417948 -0.180601 - 9 1 0 -0.715106 1.287264 0.223021 - 10 1 0 -1.382325 0.101429 1.350262 - 11 1 0 2.489293 0.731760 -0.686119 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.391119 0.000000 - 3 C 2.832582 2.432623 0.000000 - 4 C 3.115092 2.938806 1.497254 0.000000 - 5 H 2.033805 1.163438 1.368643 2.280932 0.000000 - 6 H 2.738112 2.763953 1.086718 2.204088 1.868345 - 7 H 3.770787 3.085577 1.087278 2.209377 1.932650 - 8 H 4.040804 3.996412 2.142247 1.093305 3.244696 - 9 H 2.544844 2.793792 2.137146 1.087857 2.524487 - 10 H 3.599716 3.097808 2.144843 1.089159 2.571934 - 11 H 0.964368 1.863192 3.269162 3.858810 2.431738 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.821265 0.000000 - 8 H 2.624279 2.622716 0.000000 - 9 H 2.504056 3.088345 1.766760 0.000000 - 10 H 3.089801 2.525642 1.763851 1.766935 0.000000 - 11 H 2.926662 4.118110 4.726192 3.376876 4.419681 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.61D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.491387 -0.533997 0.333533 - 2 8 0 1.145898 0.420674 -0.617494 - 3 6 0 -1.061241 0.693359 0.368324 - 4 6 0 -1.578548 -0.595399 -0.191378 - 5 1 0 0.152896 0.888876 -0.232365 - 6 1 0 -0.725556 0.666735 1.401553 - 7 1 0 -1.614109 1.593102 0.109530 - 8 1 0 -2.535921 -0.857219 0.267100 - 9 1 0 -0.876991 -1.404052 0.001836 - 10 1 0 -1.732919 -0.521129 -1.266980 - 11 1 0 2.073057 -0.047494 0.929334 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0626978 3.8363996 3.5641937 - Leave Link 202 at Thu May 23 11:38:57 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.8767262665 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:38:57 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.53D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:38:57 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:38:57 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999986 -0.004523 -0.001842 0.002195 Ang= -0.61 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.611726635023 - Leave Link 401 at Thu May 23 11:38:58 2019, MaxMem= 671088640 cpu: 10.5 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.672520946313 - DIIS: error= 3.07D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.672520946313 IErMin= 1 ErrMin= 3.07D-03 - ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-03 BMatP= 3.25D-03 - IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.835 Goal= None Shift= 0.000 - Gap= 0.870 Goal= None Shift= 0.000 - GapD= 0.835 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.25D-04 MaxDP=3.65D-03 OVMax= 1.04D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.673489823155 Delta-E= -0.000968876843 Rises=F Damp=F - DIIS: error= 2.94D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.673489823155 IErMin= 2 ErrMin= 2.94D-04 - ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-05 BMatP= 3.25D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 - Coeff-Com: -0.115D+00 0.111D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.115D+00 0.111D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=3.13D-05 MaxDP=1.03D-03 DE=-9.69D-04 OVMax= 2.65D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.673530677815 Delta-E= -0.000040854659 Rises=F Damp=F - DIIS: error= 1.36D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.673530677815 IErMin= 3 ErrMin= 1.36D-04 - ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-05 BMatP= 7.87D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 - Coeff-Com: -0.599D-01 0.479D+00 0.581D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.598D-01 0.478D+00 0.581D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=8.48D-06 MaxDP=2.77D-04 DE=-4.09D-05 OVMax= 8.07D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -230.673535307575 Delta-E= -0.000004629760 Rises=F Damp=F - DIIS: error= 7.12D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.673535307575 IErMin= 4 ErrMin= 7.12D-05 - ErrMax= 7.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-06 BMatP= 2.99D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.683D-02-0.127D+00 0.308D+00 0.813D+00 - Coeff: 0.683D-02-0.127D+00 0.308D+00 0.813D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=4.85D-06 MaxDP=1.13D-04 DE=-4.63D-06 OVMax= 4.41D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.673536821188 Delta-E= -0.000001513613 Rises=F Damp=F - DIIS: error= 1.15D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.673536821188 IErMin= 5 ErrMin= 1.15D-05 - ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-08 BMatP= 6.82D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.330D-02-0.440D-01 0.541D-01 0.197D+00 0.790D+00 - Coeff: 0.330D-02-0.440D-01 0.541D-01 0.197D+00 0.790D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=9.31D-07 MaxDP=1.96D-05 DE=-1.51D-06 OVMax= 1.52D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.673536873782 Delta-E= -0.000000052594 Rises=F Damp=F - DIIS: error= 4.81D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.673536873782 IErMin= 6 ErrMin= 4.81D-06 - ErrMax= 4.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 9.97D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.416D-03 0.107D-01-0.363D-01-0.840D-01 0.118D+00 0.992D+00 - Coeff: -0.416D-03 0.107D-01-0.363D-01-0.840D-01 0.118D+00 0.992D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=6.75D-07 MaxDP=2.49D-05 DE=-5.26D-08 OVMax= 1.63D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.673536894825 Delta-E= -0.000000021043 Rises=F Damp=F - DIIS: error= 2.91D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.673536894825 IErMin= 7 ErrMin= 2.91D-06 - ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-09 BMatP= 2.07D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.849D-03 0.133D-01-0.255D-01-0.720D-01-0.116D+00 0.360D+00 - Coeff-Com: 0.840D+00 - Coeff: -0.849D-03 0.133D-01-0.255D-01-0.720D-01-0.116D+00 0.360D+00 - Coeff: 0.840D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=3.83D-07 MaxDP=1.21D-05 DE=-2.10D-08 OVMax= 1.03D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.673536902306 Delta-E= -0.000000007481 Rises=F Damp=F - DIIS: error= 1.78D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.673536902306 IErMin= 8 ErrMin= 1.78D-06 - ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 6.82D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.421D-04-0.181D-02 0.748D-02 0.187D-01-0.369D-01-0.272D+00 - Coeff-Com: 0.752D-01 0.121D+01 - Coeff: 0.421D-04-0.181D-02 0.748D-02 0.187D-01-0.369D-01-0.272D+00 - Coeff: 0.752D-01 0.121D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=3.23D-07 MaxDP=1.36D-05 DE=-7.48D-09 OVMax= 9.72D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.673536905434 Delta-E= -0.000000003128 Rises=F Damp=F - DIIS: error= 7.50D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.673536905434 IErMin= 9 ErrMin= 7.50D-07 - ErrMax= 7.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-10 BMatP= 1.78D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.259D-03-0.453D-02 0.102D-01 0.274D-01 0.209D-01-0.204D+00 - Coeff-Com: -0.207D+00 0.480D+00 0.877D+00 - Coeff: 0.259D-03-0.453D-02 0.102D-01 0.274D-01 0.209D-01-0.204D+00 - Coeff: -0.207D+00 0.480D+00 0.877D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=1.48D-07 MaxDP=5.52D-06 DE=-3.13D-09 OVMax= 4.53D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.673536906061 Delta-E= -0.000000000627 Rises=F Damp=F - DIIS: error= 2.28D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.673536906061 IErMin=10 ErrMin= 2.28D-07 - ErrMax= 2.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-11 BMatP= 5.04D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.262D-04-0.249D-03-0.122D-03-0.767D-03 0.112D-01 0.308D-01 - Coeff-Com: -0.552D-01-0.193D+00 0.126D+00 0.108D+01 - Coeff: 0.262D-04-0.249D-03-0.122D-03-0.767D-03 0.112D-01 0.308D-01 - Coeff: -0.552D-01-0.193D+00 0.126D+00 0.108D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=6.65D-08 MaxDP=2.80D-06 DE=-6.27D-10 OVMax= 2.14D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.673536906162 Delta-E= -0.000000000101 Rises=F Damp=F - DIIS: error= 9.25D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.673536906162 IErMin=11 ErrMin= 9.25D-08 - ErrMax= 9.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-12 BMatP= 6.57D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.294D-04 0.523D-03-0.118D-02-0.334D-02-0.147D-02 0.285D-01 - Coeff-Com: 0.170D-01-0.569D-01-0.127D+00 0.736D-01 0.107D+01 - Coeff: -0.294D-04 0.523D-03-0.118D-02-0.334D-02-0.147D-02 0.285D-01 - Coeff: 0.170D-01-0.569D-01-0.127D+00 0.736D-01 0.107D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=1.82D-08 MaxDP=6.39D-07 DE=-1.01D-10 OVMax= 5.05D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -230.673536906168 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 3.76D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.673536906168 IErMin=12 ErrMin= 3.76D-08 - ErrMax= 3.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 7.67D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.167D-05-0.556D-04 0.246D-03 0.563D-03-0.126D-02-0.776D-02 - Coeff-Com: 0.471D-03 0.407D-01-0.860D-02-0.128D+00-0.164D+00 0.127D+01 - Coeff: 0.167D-05-0.556D-04 0.246D-03 0.563D-03-0.126D-02-0.776D-02 - Coeff: 0.471D-03 0.407D-01-0.860D-02-0.128D+00-0.164D+00 0.127D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=7.88D-09 MaxDP=2.44D-07 DE=-6.37D-12 OVMax= 1.64D-06 - - SCF Done: E(UM062X) = -230.673536906 A.U. after 12 cycles - NFock= 12 Conv=0.79D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294669621975D+02 PE=-8.030363841455D+02 EE= 2.120191587753D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:39:13 2019, MaxMem= 671088640 cpu: 121.1 elap: 15.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:39:13 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:39:13 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:39:17 2019, MaxMem= 671088640 cpu: 63.0 elap: 3.2 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-2.88831629D-01 3.50414882D-01 6.68612946D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000484443 0.000052838 -0.000227094 - 2 8 0.003184871 -0.007612751 0.002373394 - 3 6 -0.005312809 -0.006738029 -0.002260372 - 4 6 0.000808452 -0.000629818 0.000298136 - 5 1 0.001371516 0.014200299 0.000854805 - 6 1 0.000027985 -0.000222792 -0.000088625 - 7 1 0.000085026 0.000099223 -0.000254777 - 8 1 -0.000132271 0.000209135 -0.000093624 - 9 1 0.000213572 0.000060826 -0.000008264 - 10 1 -0.000343902 0.000239476 -0.000194016 - 11 1 0.000582003 0.000341593 -0.000399562 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.014200299 RMS 0.003299417 - Leave Link 716 at Thu May 23 11:39:17 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.016782400 RMS 0.002843526 - Search for a local minimum. - Step number 47 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .34846D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 39 43 42 44 45 - 46 47 - DE= -1.05D-04 DEPred=-7.41D-05 R= 1.41D+00 - TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 8.4090D-02 6.0817D-01 - Trust test= 1.41D+00 RLast= 2.03D-01 DXMaxT set to 8.41D-02 - ITU= 1 0 -1 1 -1 0 -1 -1 1 1 -1 0 0 -1 0 1 1 1 -1 1 - ITU= 0 1 1 0 1 0 -1 -1 0 0 -1 -1 1 0 -1 -1 1 -1 0 -1 - Eigenvalues --- 0.00104 0.00162 0.00970 0.02029 0.03821 - Eigenvalues --- 0.04638 0.05987 0.06225 0.10659 0.11922 - Eigenvalues --- 0.13985 0.16738 0.17287 0.19123 0.24061 - Eigenvalues --- 0.26644 0.31551 0.32788 0.33880 0.34317 - Eigenvalues --- 0.38651 0.45126 0.55727 0.583871000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 - RFO step: Lambda=-7.34481161D-05. - NNeg= 0 NGDIIS= 4 SimSw= 2.50D-03 Rises=F DC= -1.05D-04 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.2628205133D-01 NUsed= 4 OKEnD=T EnDIS=F - InvSVX: RCond= 1.02D-03 Info= 0 Equed=N FErr= 1.54D-14 BErr= 3.56D-17 - DidBck=F Rises=F RFO-DIIS coefs: 2.69419 -1.07212 -0.23263 -0.38945 - Iteration 1 RMS(Cart)= 0.03676255 RMS(Int)= 0.00062691 - Iteration 2 RMS(Cart)= 0.00070078 RMS(Int)= 0.00000931 - Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000931 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 9.10D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62883 0.00078 0.00251 -0.00168 0.00082 2.62966 - R2 1.82239 0.00057 0.00241 -0.00069 0.00172 1.82411 - R3 2.19858 -0.00080 0.00000 0.00000 0.00000 2.19858 - R4 2.82940 -0.00041 0.00131 -0.00273 -0.00142 2.82798 - R5 2.58636 0.00536 -0.00000 0.00000 -0.00000 2.58636 - R6 2.05360 0.00004 -0.00124 0.00089 -0.00034 2.05325 - R7 2.05466 -0.00015 -0.00374 0.00237 -0.00136 2.05330 - R8 2.06605 0.00017 -0.00046 0.00043 -0.00004 2.06601 - R9 2.05575 0.00014 -0.00178 0.00138 -0.00039 2.05536 - R10 2.05821 -0.00017 0.00009 0.00031 0.00040 2.05861 - A1 1.79872 0.00092 0.00074 0.00443 0.00517 1.80389 - A2 1.83572 -0.00046 -0.00181 0.00287 0.00106 1.83679 - A3 1.83941 -0.00074 0.00636 -0.00818 -0.00182 1.83759 - A4 2.02757 0.00006 -0.00279 0.00188 -0.00093 2.02664 - A5 2.03490 0.00040 0.00427 -0.00077 0.00350 2.03841 - A6 1.71809 0.00011 0.00855 -0.00524 0.00331 1.72141 - A7 1.80124 0.00038 -0.00914 0.00937 0.00023 1.80146 - A8 1.98630 -0.00028 -0.00578 0.00187 -0.00390 1.98240 - A9 1.93041 0.00010 -0.00279 0.00127 -0.00152 1.92889 - A10 1.92903 -0.00030 0.00750 -0.00757 -0.00009 1.92894 - A11 1.93847 0.00053 0.00035 0.00260 0.00293 1.94140 - A12 1.88833 0.00001 -0.00237 0.00158 -0.00078 1.88755 - A13 1.88215 -0.00027 -0.00281 0.00111 -0.00169 1.88046 - A14 1.89388 -0.00007 -0.00011 0.00121 0.00107 1.89495 - A15 2.57727 0.01678 0.00000 0.00000 0.00000 2.57727 - D1 -1.62199 -0.00047 0.01254 -0.01875 -0.00621 -1.62820 - D2 -0.68725 0.00030 0.01030 0.00577 0.01607 -0.67118 - D3 3.09984 -0.00030 -0.04422 -0.00822 -0.05245 3.04740 - D4 1.00899 -0.00018 -0.04432 -0.00612 -0.05043 0.95855 - D5 -1.09409 -0.00023 -0.04935 -0.00430 -0.05366 -1.14776 - D6 1.21922 -0.00001 -0.05707 0.00216 -0.05491 1.16432 - D7 -0.87163 0.00011 -0.05718 0.00427 -0.05289 -0.92452 - D8 -2.97471 0.00005 -0.06220 0.00609 -0.05612 -3.03083 - D9 -1.19807 -0.00012 -0.04904 -0.00252 -0.05156 -1.24963 - D10 2.99426 -0.00001 -0.04915 -0.00041 -0.04955 2.94472 - D11 0.89118 -0.00006 -0.05417 0.00140 -0.05278 0.83840 - D12 -0.68454 0.00036 0.03169 0.00648 0.03815 -0.64639 - D13 1.41368 0.00023 0.03416 0.00369 0.03787 1.45155 - D14 -2.82751 0.00007 0.02832 0.00659 0.03490 -2.79260 - Item Value Threshold Converged? - Maximum Force 0.000915 0.002500 YES - RMS Force 0.000348 0.001667 YES - Maximum Displacement 0.091031 0.010000 NO - RMS Displacement 0.036720 0.006667 NO - Predicted change in Energy=-3.497681D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:39:17 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.767784 1.020164 -0.055484 - 2 8 0 1.656823 -0.112746 0.744908 - 3 6 0 -0.412060 -0.759757 -0.359064 - 4 6 0 -1.203300 0.329434 0.294485 - 5 1 0 0.806244 -0.744570 0.264385 - 6 1 0 -0.078011 -0.565005 -1.374467 - 7 1 0 -0.758273 -1.777796 -0.203057 - 8 1 0 -2.166675 0.456679 -0.206505 - 9 1 0 -0.666935 1.274195 0.242359 - 10 1 0 -1.401042 0.099987 1.340899 - 11 1 0 2.455545 0.779416 -0.688559 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.391555 0.000000 - 3 C 2.830547 2.432623 0.000000 - 4 C 3.070330 2.928943 1.496504 0.000000 - 5 H 2.034984 1.163438 1.368643 2.278740 0.000000 - 6 H 2.767568 2.775957 1.086536 2.202657 1.870825 - 7 H 3.772443 3.082810 1.086557 2.210433 1.932297 - 8 H 3.977473 3.981027 2.140483 1.093286 3.240831 - 9 H 2.465988 2.752456 2.136266 1.087648 2.499230 - 10 H 3.583025 3.122660 2.146420 1.089371 2.596973 - 11 H 0.965277 1.867816 3.271204 3.815233 2.439432 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.818191 0.000000 - 8 H 2.602016 2.641304 0.000000 - 9 H 2.518653 3.085675 1.766078 0.000000 - 10 H 3.092869 2.514562 1.762919 1.767617 0.000000 - 11 H 2.949041 4.135659 4.658482 3.295648 4.410622 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.14D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.472246 -0.549093 0.317468 - 2 8 0 1.150209 0.451051 -0.594908 - 3 6 0 -1.070560 0.693316 0.367976 - 4 6 0 -1.553548 -0.603937 -0.200690 - 5 1 0 0.151983 0.907271 -0.208906 - 6 1 0 -0.758468 0.672771 1.408522 - 7 1 0 -1.631188 1.584599 0.099802 - 8 1 0 -2.488863 -0.907264 0.277278 - 9 1 0 -0.819046 -1.389154 -0.036612 - 10 1 0 -1.739366 -0.520770 -1.270869 - 11 1 0 2.049951 -0.099398 0.946587 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9387851 3.9027839 3.5868931 - Leave Link 202 at Thu May 23 11:39:17 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 131.1052899979 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:39:17 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.53D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:39:17 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:39:17 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999950 -0.009401 0.002224 -0.002392 Ang= -1.14 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.611900451377 - Leave Link 401 at Thu May 23 11:39:18 2019, MaxMem= 671088640 cpu: 12.1 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.672383576495 - DIIS: error= 1.35D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.672383576495 IErMin= 1 ErrMin= 1.35D-03 - ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-03 BMatP= 3.28D-03 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.35D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.837 Goal= None Shift= 0.000 - Gap= 0.871 Goal= None Shift= 0.000 - GapD= 0.837 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.12D-04 MaxDP=2.36D-03 OVMax= 8.77D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -230.673463820765 Delta-E= -0.001080244270 Rises=F Damp=F - DIIS: error= 2.95D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.673463820765 IErMin= 2 ErrMin= 2.95D-04 - ErrMax= 2.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 3.28D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 - Coeff-Com: -0.130D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.130D+00 0.113D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=3.42D-05 MaxDP=7.95D-04 DE=-1.08D-03 OVMax= 3.65D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.673519631814 Delta-E= -0.000055811048 Rises=F Damp=F - DIIS: error= 2.27D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.673519631814 IErMin= 3 ErrMin= 2.27D-04 - ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-05 BMatP= 1.20D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 - Coeff-Com: -0.818D-01 0.559D+00 0.523D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.816D-01 0.557D+00 0.524D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=1.13D-05 MaxDP=4.28D-04 DE=-5.58D-05 OVMax= 1.25D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.673531499810 Delta-E= -0.000011867996 Rises=F Damp=F - DIIS: error= 6.15D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.673531499810 IErMin= 4 ErrMin= 6.15D-05 - ErrMax= 6.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-06 BMatP= 7.10D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.111D-01-0.159D+00 0.207D+00 0.940D+00 - Coeff: 0.111D-01-0.159D+00 0.207D+00 0.940D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=6.74D-06 MaxDP=1.99D-04 DE=-1.19D-05 OVMax= 8.81D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.673533868141 Delta-E= -0.000002368331 Rises=F Damp=F - DIIS: error= 1.66D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.673533868141 IErMin= 5 ErrMin= 1.66D-05 - ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 8.26D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.614D-02-0.641D-01 0.337D-01 0.244D+00 0.780D+00 - Coeff: 0.614D-02-0.641D-01 0.337D-01 0.244D+00 0.780D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=1.40D-06 MaxDP=4.89D-05 DE=-2.37D-06 OVMax= 2.67D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.673533984303 Delta-E= -0.000000116162 Rises=F Damp=F - DIIS: error= 7.97D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.673533984303 IErMin= 6 ErrMin= 7.97D-06 - ErrMax= 7.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-08 BMatP= 2.64D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.348D-03 0.534D-02-0.264D-01-0.852D-01 0.231D+00 0.875D+00 - Coeff: 0.348D-03 0.534D-02-0.264D-01-0.852D-01 0.231D+00 0.875D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=9.26D-07 MaxDP=3.06D-05 DE=-1.16D-07 OVMax= 2.11D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.673534024926 Delta-E= -0.000000040623 Rises=F Damp=F - DIIS: error= 3.78D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.673534024926 IErMin= 7 ErrMin= 3.78D-06 - ErrMax= 3.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 6.33D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.105D-02 0.145D-01-0.159D-01-0.742D-01-0.889D-01 0.341D+00 - Coeff-Com: 0.825D+00 - Coeff: -0.105D-02 0.145D-01-0.159D-01-0.742D-01-0.889D-01 0.341D+00 - Coeff: 0.825D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=5.01D-07 MaxDP=1.89D-05 DE=-4.06D-08 OVMax= 1.41D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.673534036915 Delta-E= -0.000000011989 Rises=F Damp=F - DIIS: error= 1.85D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.673534036915 IErMin= 8 ErrMin= 1.85D-06 - ErrMax= 1.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 1.68D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.168D-03 0.108D-02 0.105D-02 0.297D-02-0.524D-01-0.659D-01 - Coeff-Com: 0.131D+00 0.983D+00 - Coeff: -0.168D-03 0.108D-02 0.105D-02 0.297D-02-0.524D-01-0.659D-01 - Coeff: 0.131D+00 0.983D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=2.78D-07 MaxDP=1.24D-05 DE=-1.20D-08 OVMax= 8.88D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.673534040606 Delta-E= -0.000000003691 Rises=F Damp=F - DIIS: error= 1.19D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.673534040606 IErMin= 9 ErrMin= 1.19D-06 - ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-10 BMatP= 2.71D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.335D-03-0.502D-02 0.614D-02 0.283D-01 0.162D-01-0.151D+00 - Coeff-Com: -0.277D+00 0.250D+00 0.113D+01 - Coeff: 0.335D-03-0.502D-02 0.614D-02 0.283D-01 0.162D-01-0.151D+00 - Coeff: -0.277D+00 0.250D+00 0.113D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=2.56D-07 MaxDP=1.08D-05 DE=-3.69D-09 OVMax= 8.42D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.673534042399 Delta-E= -0.000000001793 Rises=F Damp=F - DIIS: error= 5.52D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.673534042399 IErMin=10 ErrMin= 5.52D-07 - ErrMax= 5.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 9.61D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.407D-04 0.931D-03-0.164D-02-0.788D-02 0.103D-01 0.532D-01 - Coeff-Com: 0.304D-01-0.302D+00-0.235D+00 0.145D+01 - Coeff: -0.407D-04 0.931D-03-0.164D-02-0.788D-02 0.103D-01 0.532D-01 - Coeff: 0.304D-01-0.302D+00-0.235D+00 0.145D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=1.28D-07 MaxDP=5.85D-06 DE=-1.79D-09 OVMax= 4.21D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.673534042695 Delta-E= -0.000000000296 Rises=F Damp=F - DIIS: error= 1.16D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.673534042695 IErMin=11 ErrMin= 1.16D-07 - ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-12 BMatP= 1.23D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.408D-04 0.686D-03-0.968D-03-0.439D-02 0.140D-02 0.258D-01 - Coeff-Com: 0.303D-01-0.919D-01-0.153D+00 0.314D+00 0.878D+00 - Coeff: -0.408D-04 0.686D-03-0.968D-03-0.439D-02 0.140D-02 0.258D-01 - Coeff: 0.303D-01-0.919D-01-0.153D+00 0.314D+00 0.878D+00 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=2.01D-08 MaxDP=8.73D-07 DE=-2.96D-10 OVMax= 6.31D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -230.673534042705 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 2.37D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.673534042705 IErMin=12 ErrMin= 2.37D-08 - ErrMax= 2.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-13 BMatP= 8.98D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.130D-05-0.422D-05 0.429D-04 0.201D-03-0.668D-03-0.243D-02 - Coeff-Com: 0.305D-03 0.185D-01 0.102D-01-0.111D+00 0.793D-01 0.101D+01 - Coeff: -0.130D-05-0.422D-05 0.429D-04 0.201D-03-0.668D-03-0.243D-02 - Coeff: 0.305D-03 0.185D-01 0.102D-01-0.111D+00 0.793D-01 0.101D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=3.86D-09 MaxDP=1.33D-07 DE=-9.49D-12 OVMax= 9.95D-07 - - SCF Done: E(UM062X) = -230.673534043 A.U. after 12 cycles - NFock= 12 Conv=0.39D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294676934613D+02 PE=-8.034963137556D+02 EE= 2.122497962537D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:39:32 2019, MaxMem= 671088640 cpu: 111.0 elap: 14.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:39:33 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:39:33 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:39:36 2019, MaxMem= 671088640 cpu: 61.9 elap: 3.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-2.89914161D-01 3.15530621D-01 6.85735848D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000725739 -0.000066802 -0.000739090 - 2 8 0.003736160 -0.007153195 0.001776854 - 3 6 -0.005090314 -0.006342865 -0.002483411 - 4 6 0.000170116 -0.000856096 0.001026336 - 5 1 0.001234181 0.014103256 0.000999909 - 6 1 0.000251652 0.000043700 -0.000238663 - 7 1 -0.000163938 -0.000203221 -0.000032739 - 8 1 -0.000204871 0.000302035 -0.000121982 - 9 1 -0.000494754 0.000069838 -0.000297117 - 10 1 0.000031689 0.000199904 -0.000469748 - 11 1 -0.000195660 -0.000096555 0.000579649 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.014103256 RMS 0.003239131 - Leave Link 716 at Thu May 23 11:39:36 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.019317065 RMS 0.003276620 - Search for a local minimum. - Step number 48 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .46796D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 39 43 42 44 45 - 46 47 48 - DE= 2.86D-06 DEPred=-3.50D-05 R=-8.19D-02 - Trust test=-8.19D-02 RLast= 1.72D-01 DXMaxT set to 5.00D-02 - ITU= -1 1 0 -1 1 -1 0 -1 -1 1 1 -1 0 0 -1 0 1 1 1 -1 - ITU= 1 0 1 1 0 1 0 -1 -1 0 0 -1 -1 1 0 -1 -1 1 -1 0 - Eigenvalues --- 0.00058 0.00212 0.01790 0.02493 0.04045 - Eigenvalues --- 0.04693 0.05867 0.06289 0.10266 0.12547 - Eigenvalues --- 0.14841 0.16627 0.17426 0.18632 0.23930 - Eigenvalues --- 0.26667 0.31298 0.32795 0.33843 0.34178 - Eigenvalues --- 0.38615 0.45435 0.55055 0.586281000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 - RFO step: Lambda=-1.42839467D-04. - NNeg= 0 NGDIIS= 5 SimSw= 2.50D-03 Rises=F DC= 2.86D-06 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.3743931722D-01 NUsed= 5 OKEnD=F EnDIS=F - InvSVX: RCond= 1.46D-05 Info= 0 Equed=N FErr= 4.50D-12 BErr= 3.35D-17 - DidBck=T Rises=F RFO-DIIS coefs: 0.76013 0.05016 0.09818 -0.64622 0.73774 - Iteration 1 RMS(Cart)= 0.07200750 RMS(Int)= 0.00385205 - Iteration 2 RMS(Cart)= 0.00506183 RMS(Int)= 0.00001440 - Iteration 3 RMS(Cart)= 0.00002634 RMS(Int)= 0.00000648 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000648 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.50D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62966 0.00008 0.00416 -0.00068 0.00347 2.63313 - R2 1.82411 -0.00051 -0.00048 -0.00051 -0.00099 1.82312 - R3 2.19858 -0.00016 0.00000 0.00000 0.00000 2.19858 - R4 2.82798 0.00006 0.00054 0.00019 0.00073 2.82872 - R5 2.58636 0.00614 0.00000 0.00000 0.00000 2.58636 - R6 2.05325 0.00031 0.00049 0.00044 0.00093 2.05419 - R7 2.05330 0.00024 -0.00056 0.00084 0.00028 2.05357 - R8 2.06601 0.00027 0.00083 0.00040 0.00124 2.06725 - R9 2.05536 -0.00019 -0.00084 0.00076 -0.00009 2.05527 - R10 2.05861 -0.00049 -0.00025 -0.00086 -0.00111 2.05750 - A1 1.80389 -0.00049 -0.00317 -0.00238 -0.00554 1.79835 - A2 1.83679 0.00071 -0.01378 0.00225 -0.01152 1.82526 - A3 1.83759 0.00111 0.00119 0.00456 0.00576 1.84335 - A4 2.02664 0.00027 0.00034 0.00072 0.00107 2.02772 - A5 2.03841 -0.00052 0.00039 -0.00215 -0.00176 2.03665 - A6 1.72141 -0.00046 -0.00598 -0.00318 -0.00915 1.71225 - A7 1.80146 -0.00042 -0.00046 -0.00059 -0.00105 1.80041 - A8 1.98240 0.00008 0.00285 0.00080 0.00364 1.98604 - A9 1.92889 0.00009 0.00124 0.00112 0.00236 1.93125 - A10 1.92894 0.00032 -0.00043 0.00183 0.00141 1.93035 - A11 1.94140 0.00011 0.00031 -0.00010 0.00022 1.94161 - A12 1.88755 -0.00040 0.00046 -0.00232 -0.00186 1.88569 - A13 1.88046 -0.00009 -0.00051 0.00047 -0.00004 1.88041 - A14 1.89495 -0.00005 -0.00112 -0.00115 -0.00226 1.89269 - A15 2.57727 0.01932 -0.00000 0.00000 0.00000 2.57727 - D1 -1.62820 -0.00033 -0.01477 -0.00368 -0.01845 -1.64665 - D2 -0.67118 -0.00174 -0.20472 0.00042 -0.20431 -0.87549 - D3 3.04740 0.00008 0.03270 -0.00133 0.03137 3.07877 - D4 0.95855 0.00032 0.03160 -0.00034 0.03126 0.98981 - D5 -1.14776 0.00010 0.03309 -0.00007 0.03302 -1.11474 - D6 1.16432 -0.00016 0.03900 -0.00059 0.03841 1.20272 - D7 -0.92452 0.00008 0.03790 0.00039 0.03829 -0.88623 - D8 -3.03083 -0.00014 0.03938 0.00067 0.04005 -2.99078 - D9 -1.24963 0.00004 0.03314 -0.00011 0.03303 -1.21660 - D10 2.94472 0.00028 0.03204 0.00088 0.03291 2.97763 - D11 0.83840 0.00005 0.03352 0.00115 0.03468 0.87308 - D12 -0.64639 -0.00070 0.06802 -0.00009 0.06794 -0.57845 - D13 1.45155 -0.00022 0.06640 0.00094 0.06731 1.51886 - D14 -2.79260 -0.00042 0.06724 0.00054 0.06780 -2.72480 - Item Value Threshold Converged? - Maximum Force 0.001742 0.002500 YES - RMS Force 0.000468 0.001667 YES - Maximum Displacement 0.250099 0.010000 NO - RMS Displacement 0.075215 0.006667 NO - Predicted change in Energy=-6.616927D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:39:36 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.841434 1.003058 -0.116960 - 2 8 0 1.624975 -0.059112 0.758531 - 3 6 0 -0.421132 -0.740543 -0.366971 - 4 6 0 -1.239289 0.317487 0.305248 - 5 1 0 0.803850 -0.701560 0.242195 - 6 1 0 -0.095108 -0.522784 -1.380835 - 7 1 0 -0.737903 -1.769586 -0.219827 - 8 1 0 -2.223392 0.401208 -0.165112 - 9 1 0 -0.747855 1.285014 0.232699 - 10 1 0 -1.393373 0.087514 1.358254 - 11 1 0 2.587892 0.699303 -0.647322 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.393393 0.000000 - 3 C 2.867378 2.432623 0.000000 - 4 C 3.184199 2.924260 1.496892 0.000000 - 5 H 2.027633 1.163438 1.368643 2.284043 0.000000 - 6 H 2.770518 2.783983 1.087028 2.204105 1.863951 - 7 H 3.788287 3.076702 1.086704 2.209743 1.931618 - 8 H 4.109423 3.984337 2.143009 1.093941 3.247491 - 9 H 2.627961 2.777318 2.137577 1.087603 2.520785 - 10 H 3.671301 3.080842 2.146469 1.088784 2.587666 - 11 H 0.964753 1.865160 3.347532 3.962383 2.436485 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.820890 0.000000 - 8 H 2.619416 2.630973 0.000000 - 9 H 2.509523 3.087954 1.765383 0.000000 - 10 H 3.092016 2.523648 1.762946 1.765665 0.000000 - 11 H 3.038095 4.164021 4.844568 3.499243 4.499676 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 8.24D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.538288 -0.488237 0.368127 - 2 8 0 1.118549 0.358256 -0.655989 - 3 6 0 -1.069536 0.703717 0.349293 - 4 6 0 -1.599637 -0.599799 -0.161124 - 5 1 0 0.154028 0.861278 -0.243370 - 6 1 0 -0.740601 0.715008 1.385297 - 7 1 0 -1.606543 1.599820 0.050047 - 8 1 0 -2.555700 -0.839820 0.313260 - 9 1 0 -0.903898 -1.407125 0.055790 - 10 1 0 -1.762589 -0.565295 -1.237092 - 11 1 0 2.175643 0.052473 0.849956 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.2604721 3.7340386 3.5195896 - Leave Link 202 at Thu May 23 11:39:36 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.4290888073 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:39:36 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.69D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:39:36 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:39:36 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999274 0.037441 -0.006970 0.000412 Ang= 4.37 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.611840144652 - Leave Link 401 at Thu May 23 11:39:37 2019, MaxMem= 671088640 cpu: 8.8 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.666323383452 - DIIS: error= 3.75D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.666323383452 IErMin= 1 ErrMin= 3.75D-03 - ErrMax= 3.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-02 BMatP= 1.93D-02 - IDIUse=3 WtCom= 9.63D-01 WtEn= 3.75D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.837 Goal= None Shift= 0.000 - Gap= 0.873 Goal= None Shift= 0.000 - GapD= 0.837 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.06D-04 MaxDP=8.74D-03 OVMax= 2.45D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.672960541784 Delta-E= -0.006637158331 Rises=F Damp=F - DIIS: error= 7.62D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.672960541784 IErMin= 2 ErrMin= 7.62D-04 - ErrMax= 7.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-04 BMatP= 1.93D-02 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.62D-03 - Coeff-Com: -0.142D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.141D+00 0.114D+01 - Gap= 0.355 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=9.69D-05 MaxDP=2.49D-03 DE=-6.64D-03 OVMax= 1.00D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.673353447238 Delta-E= -0.000392905454 Rises=F Damp=F - DIIS: error= 6.10D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.673353447238 IErMin= 3 ErrMin= 6.10D-04 - ErrMax= 6.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-04 BMatP= 8.45D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.10D-03 - Coeff-Com: -0.884D-01 0.545D+00 0.543D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.879D-01 0.542D+00 0.546D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=3.19D-05 MaxDP=1.36D-03 DE=-3.93D-04 OVMax= 3.53D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.673435299825 Delta-E= -0.000081852587 Rises=F Damp=F - DIIS: error= 1.85D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.673435299825 IErMin= 4 ErrMin= 1.85D-04 - ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-05 BMatP= 4.59D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 - Coeff-Com: 0.845D-02-0.136D+00 0.236D+00 0.891D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.843D-02-0.136D+00 0.236D+00 0.891D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=2.00D-05 MaxDP=5.64D-04 DE=-8.19D-05 OVMax= 3.75D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.673456681603 Delta-E= -0.000021381777 Rises=F Damp=F - DIIS: error= 5.29D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.673456681603 IErMin= 5 ErrMin= 5.29D-05 - ErrMax= 5.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-06 BMatP= 6.81D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.988D-02-0.959D-01 0.512D-01 0.345D+00 0.690D+00 - Coeff: 0.988D-02-0.959D-01 0.512D-01 0.345D+00 0.690D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=6.14D-06 MaxDP=2.06D-04 DE=-2.14D-05 OVMax= 1.46D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.673459259991 Delta-E= -0.000002578388 Rises=F Damp=F - DIIS: error= 3.63D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.673459259991 IErMin= 6 ErrMin= 3.63D-05 - ErrMax= 3.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 5.72D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.133D-04 0.132D-01-0.485D-01-0.142D+00 0.118D+00 0.106D+01 - Coeff: 0.133D-04 0.132D-01-0.485D-01-0.142D+00 0.118D+00 0.106D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=5.62D-06 MaxDP=1.92D-04 DE=-2.58D-06 OVMax= 1.71D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.673460599483 Delta-E= -0.000001339493 Rises=F Damp=F - DIIS: error= 2.17D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.673460599483 IErMin= 7 ErrMin= 2.17D-05 - ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 1.09D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.220D-02 0.255D-01-0.238D-01-0.110D+00-0.155D+00 0.296D+00 - Coeff-Com: 0.970D+00 - Coeff: -0.220D-02 0.255D-01-0.238D-01-0.110D+00-0.155D+00 0.296D+00 - Coeff: 0.970D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=3.42D-06 MaxDP=1.52D-04 DE=-1.34D-06 OVMax= 1.03D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.673461047633 Delta-E= -0.000000448150 Rises=F Damp=F - DIIS: error= 1.13D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.673461047633 IErMin= 8 ErrMin= 1.13D-05 - ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-08 BMatP= 3.11D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.563D-03 0.294D-02 0.620D-02 0.118D-01-0.686D-01-0.205D+00 - Coeff-Com: 0.233D+00 0.102D+01 - Coeff: -0.563D-03 0.294D-02 0.620D-02 0.118D-01-0.686D-01-0.205D+00 - Coeff: 0.233D+00 0.102D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=2.03D-06 MaxDP=8.68D-05 DE=-4.48D-07 OVMax= 6.48D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.673461182874 Delta-E= -0.000000135241 Rises=F Damp=F - DIIS: error= 5.31D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.673461182874 IErMin= 9 ErrMin= 5.31D-06 - ErrMax= 5.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 8.25D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.494D-03-0.690D-02 0.857D-02 0.340D-01 0.293D-01-0.144D+00 - Coeff-Com: -0.250D+00 0.231D+00 0.110D+01 - Coeff: 0.494D-03-0.690D-02 0.857D-02 0.340D-01 0.293D-01-0.144D+00 - Coeff: -0.250D+00 0.231D+00 0.110D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.28D-06 MaxDP=5.92D-05 DE=-1.35D-07 OVMax= 3.97D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.673461215111 Delta-E= -0.000000032237 Rises=F Damp=F - DIIS: error= 1.21D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.673461215111 IErMin=10 ErrMin= 1.21D-06 - ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.79D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.497D-04-0.204D-03-0.103D-02-0.279D-02 0.105D-01 0.304D-01 - Coeff-Com: -0.313D-01-0.136D+00 0.230D-01 0.111D+01 - Coeff: 0.497D-04-0.204D-03-0.103D-02-0.279D-02 0.105D-01 0.304D-01 - Coeff: -0.313D-01-0.136D+00 0.230D-01 0.111D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=2.61D-07 MaxDP=1.09D-05 DE=-3.22D-08 OVMax= 7.44D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.673461216549 Delta-E= -0.000000001438 Rises=F Damp=F - DIIS: error= 2.72D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.673461216549 IErMin=11 ErrMin= 2.72D-07 - ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-11 BMatP= 1.19D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.414D-04 0.652D-03-0.957D-03-0.359D-02-0.104D-02 0.189D-01 - Coeff-Com: 0.148D-01-0.430D-01-0.877D-01 0.146D+00 0.956D+00 - Coeff: -0.414D-04 0.652D-03-0.957D-03-0.359D-02-0.104D-02 0.189D-01 - Coeff: 0.148D-01-0.430D-01-0.877D-01 0.146D+00 0.956D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=5.12D-08 MaxDP=1.79D-06 DE=-1.44D-09 OVMax= 1.15D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.673461216611 Delta-E= -0.000000000062 Rises=F Damp=F - DIIS: error= 7.97D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.673461216611 IErMin=12 ErrMin= 7.97D-08 - ErrMax= 7.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-12 BMatP= 7.85D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.391D-05 0.273D-04 0.393D-04 0.437D-04-0.611D-03-0.109D-02 - Coeff-Com: 0.848D-03 0.680D-02 0.195D-02-0.664D-01 0.150D-01 0.104D+01 - Coeff: -0.391D-05 0.273D-04 0.393D-04 0.437D-04-0.611D-03-0.109D-02 - Coeff: 0.848D-03 0.680D-02 0.195D-02-0.664D-01 0.150D-01 0.104D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.17D-08 MaxDP=2.87D-07 DE=-6.17D-11 OVMax= 1.28D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.673461216620 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 3.13D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.673461216620 IErMin=13 ErrMin= 3.13D-08 - ErrMax= 3.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 5.88D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.415D-05-0.677D-04 0.985D-04 0.379D-03 0.106D-03-0.208D-02 - Coeff-Com: -0.141D-02 0.489D-02 0.936D-02-0.219D-01-0.978D-01 0.846D-01 - Coeff-Com: 0.102D+01 - Coeff: 0.415D-05-0.677D-04 0.985D-04 0.379D-03 0.106D-03-0.208D-02 - Coeff: -0.141D-02 0.489D-02 0.936D-02-0.219D-01-0.978D-01 0.846D-01 - Coeff: 0.102D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=5.18D-09 MaxDP=1.70D-07 DE=-9.15D-12 OVMax= 7.15D-07 - - SCF Done: E(UM062X) = -230.673461217 A.U. after 13 cycles - NFock= 13 Conv=0.52D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294624905224D+02 PE=-8.021515622826D+02 EE= 2.115865217363D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:39:53 2019, MaxMem= 671088640 cpu: 127.4 elap: 16.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:39:53 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:39:53 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:39:57 2019, MaxMem= 671088640 cpu: 73.0 elap: 3.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-2.48204565D-01 4.14165097D-01 6.11300127D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000820850 0.000183006 0.000008794 - 2 8 0.003621834 -0.007302451 0.000153326 - 3 6 -0.004364505 -0.006353512 -0.003124307 - 4 6 -0.000051842 -0.000429823 -0.000260195 - 5 1 0.001152992 0.013667586 0.003183100 - 6 1 -0.000052191 -0.000120036 -0.000031876 - 7 1 0.000009305 -0.000062130 -0.000169726 - 8 1 0.000184292 -0.000005931 0.000014949 - 9 1 0.000304007 0.000331201 -0.000010676 - 10 1 -0.000026189 0.000032245 -0.000029284 - 11 1 0.000043147 0.000059845 0.000265895 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013667586 RMS 0.003187272 - Leave Link 716 at Thu May 23 11:39:57 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.015491578 RMS 0.002664025 - Search for a local minimum. - Step number 49 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .37632D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 39 43 42 44 46 - 47 48 49 - DE= 7.28D-05 DEPred=-6.62D-05 R=-1.10D+00 - Trust test=-1.10D+00 RLast= 2.59D-01 DXMaxT set to 5.00D-02 - ITU= -1 -1 1 0 -1 1 -1 0 -1 -1 1 1 -1 0 0 -1 0 1 1 1 - ITU= -1 1 0 1 1 0 1 0 -1 -1 0 0 -1 -1 1 0 -1 -1 1 -1 - Eigenvalues --- 0.00062 0.00200 0.01792 0.02267 0.03828 - Eigenvalues --- 0.04601 0.05979 0.06161 0.10536 0.12402 - Eigenvalues --- 0.14075 0.16332 0.17170 0.18281 0.24175 - Eigenvalues --- 0.29465 0.31816 0.32827 0.33921 0.34619 - Eigenvalues --- 0.39200 0.45593 0.55937 0.607481000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 - RFO step: Lambda=-9.79296743D-05. - NNeg= 0 NGDIIS= 6 SimSw= 2.50D-03 Rises=T DC= 7.28D-05 SmlDif= 1.00D-05 - NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.1162866165D-01 NUsed= 6 OKEnD=T EnDIS=T - InvSVX: RCond= 9.32D-06 Info= 0 Equed=N FErr= 3.92D-12 BErr= 1.03D-16 - EnCoef did 100 forward-backward iterations - IWarn = 2 - Energies = -230.673388186 -230.673353728 -230.673432214 -230.673536906 -230.673534043 - Energies = -230.673461217 - Point number 2 has energy -0.2306733537D+03 and has been removed - EnCoef did 15 forward-backward iterations - IWarn = 0 - DidBck=T Rises=T En-DIIS coefs: 0.06270 0.53275 0.00000 0.10173 0.00000 - En-DIIS coefs: 0.30282 - Iteration 1 RMS(Cart)= 0.02955081 RMS(Int)= 0.00054610 - Iteration 2 RMS(Cart)= 0.00059490 RMS(Int)= 0.00000166 - Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000165 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 8.51D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63313 -0.00012 -0.00277 0.00285 0.00008 2.63322 - R2 1.82312 -0.00008 -0.00027 0.00074 0.00047 1.82359 - R3 2.19858 -0.00181 -0.00000 0.00000 0.00000 2.19858 - R4 2.82872 -0.00031 -0.00034 -0.00082 -0.00116 2.82756 - R5 2.58636 0.00533 -0.00000 0.00000 0.00000 2.58636 - R6 2.05419 -0.00003 -0.00044 0.00056 0.00012 2.05430 - R7 2.05357 0.00004 0.00085 -0.00099 -0.00013 2.05344 - R8 2.06725 -0.00019 -0.00045 0.00046 0.00001 2.06726 - R9 2.05527 0.00047 0.00092 0.00015 0.00106 2.05633 - R10 2.05750 -0.00002 0.00049 -0.00109 -0.00060 2.05691 - A1 1.79835 -0.00021 0.00228 -0.00187 0.00041 1.79876 - A2 1.82526 -0.00087 0.00807 -0.00416 0.00391 1.82917 - A3 1.84335 -0.00071 -0.00569 0.00722 0.00153 1.84487 - A4 2.02772 -0.00017 0.00021 0.00046 0.00067 2.02839 - A5 2.03665 0.00043 -0.00063 0.00110 0.00047 2.03712 - A6 1.71225 0.00026 0.00343 -0.00051 0.00292 1.71518 - A7 1.80041 0.00031 0.00430 -0.00610 -0.00180 1.79861 - A8 1.98604 -0.00017 -0.00081 -0.00226 -0.00307 1.98297 - A9 1.93125 0.00005 -0.00118 0.00027 -0.00091 1.93034 - A10 1.93035 -0.00021 -0.00238 0.00452 0.00215 1.93250 - A11 1.94161 0.00013 -0.00001 0.00156 0.00155 1.94316 - A12 1.88569 0.00006 0.00148 -0.00411 -0.00263 1.88306 - A13 1.88041 -0.00002 0.00051 -0.00122 -0.00071 1.87970 - A14 1.89269 -0.00001 0.00174 -0.00137 0.00038 1.89307 - A15 2.57727 0.01549 -0.00000 0.00000 0.00000 2.57727 - D1 -1.64665 -0.00029 0.00333 -0.01387 -0.01055 -1.65720 - D2 -0.87549 0.00148 0.16232 -0.12546 0.03686 -0.83863 - D3 3.07877 -0.00017 -0.00843 -0.00802 -0.01646 3.06231 - D4 0.98981 -0.00014 -0.00797 -0.00600 -0.01397 0.97584 - D5 -1.11474 -0.00008 -0.00858 -0.00836 -0.01694 -1.13167 - D6 1.20272 0.00002 -0.00922 -0.01198 -0.02120 1.18152 - D7 -0.88623 0.00005 -0.00876 -0.00995 -0.01871 -0.90494 - D8 -2.99078 0.00011 -0.00937 -0.01231 -0.02168 -3.01246 - D9 -1.21660 -0.00004 -0.00728 -0.01013 -0.01741 -1.23400 - D10 2.97763 -0.00001 -0.00682 -0.00810 -0.01492 2.96271 - D11 0.87308 0.00005 -0.00742 -0.01046 -0.01789 0.85520 - D12 -0.57845 0.00063 -0.09994 0.12256 0.02262 -0.55583 - D13 1.51886 0.00033 -0.10018 0.12522 0.02505 1.54390 - D14 -2.72480 0.00032 -0.09869 0.12095 0.02226 -2.70255 - Item Value Threshold Converged? - Maximum Force 0.001475 0.002500 YES - RMS Force 0.000376 0.001667 YES - Maximum Displacement 0.085131 0.010000 NO - RMS Displacement 0.029605 0.006667 NO - Predicted change in Energy=-4.677128D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:39:57 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.814085 1.013195 -0.089251 - 2 8 0 1.634201 -0.085052 0.749299 - 3 6 0 -0.422729 -0.751198 -0.365573 - 4 6 0 -1.224394 0.322158 0.300829 - 5 1 0 0.807485 -0.720681 0.233447 - 6 1 0 -0.105057 -0.550149 -1.385586 - 7 1 0 -0.748559 -1.775315 -0.204973 - 8 1 0 -2.204349 0.422226 -0.174985 - 9 1 0 -0.717820 1.282465 0.228075 - 10 1 0 -1.388849 0.098000 1.353194 - 11 1 0 2.556087 0.744352 -0.644576 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.393438 0.000000 - 3 C 2.862302 2.432623 0.000000 - 4 C 3.140390 2.922074 1.496279 0.000000 - 5 H 2.030690 1.163438 1.368643 2.284861 0.000000 - 6 H 2.794214 2.792681 1.087089 2.204048 1.866302 - 7 H 3.788974 3.073301 1.086634 2.209445 1.930218 - 8 H 4.062562 3.980716 2.141826 1.093949 3.247183 - 9 H 2.565881 2.770160 2.138991 1.088164 2.517773 - 10 H 3.630016 3.088208 2.146785 1.088469 2.597683 - 11 H 0.965002 1.865656 3.344826 3.919704 2.444352 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.819059 0.000000 - 8 H 2.611148 2.636173 0.000000 - 9 H 2.517509 3.088446 1.764154 0.000000 - 10 H 3.093401 2.519358 1.762241 1.766106 0.000000 - 11 H 3.050658 4.178835 4.794375 3.430678 4.468934 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.72D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.516659 -0.514369 0.345028 - 2 8 0 1.127281 0.403590 -0.628318 - 3 6 0 -1.076301 0.697705 0.359293 - 4 6 0 -1.578299 -0.604822 -0.179476 - 5 1 0 0.153890 0.884856 -0.210608 - 6 1 0 -0.767673 0.699307 1.401650 - 7 1 0 -1.621366 1.590598 0.065318 - 8 1 0 -2.529556 -0.874079 0.288854 - 9 1 0 -0.868214 -1.404300 0.022309 - 10 1 0 -1.741828 -0.552126 -1.254300 - 11 1 0 2.150822 -0.015322 0.874196 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.1236755 3.7963286 3.5374685 - Leave Link 202 at Thu May 23 11:39:57 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.6223570054 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:39:57 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.65D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:39:58 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:39:58 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999846 -0.017288 0.002789 -0.001423 Ang= -2.01 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.611879547950 - Leave Link 401 at Thu May 23 11:39:58 2019, MaxMem= 671088640 cpu: 10.4 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.672487300598 - DIIS: error= 1.33D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.672487300598 IErMin= 1 ErrMin= 1.33D-03 - ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-03 BMatP= 2.78D-03 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.838 Goal= None Shift= 0.000 - Gap= 0.871 Goal= None Shift= 0.000 - GapD= 0.838 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.12D-04 MaxDP=2.76D-03 OVMax= 1.02D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.673479550660 Delta-E= -0.000992250063 Rises=F Damp=F - DIIS: error= 3.03D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.673479550660 IErMin= 2 ErrMin= 3.03D-04 - ErrMax= 3.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 2.78D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03 - Coeff-Com: -0.136D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.136D+00 0.114D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=3.76D-05 MaxDP=9.56D-04 DE=-9.92D-04 OVMax= 4.38D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.673534544104 Delta-E= -0.000054993443 Rises=F Damp=F - DIIS: error= 2.79D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.673534544104 IErMin= 3 ErrMin= 2.79D-04 - ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-04 BMatP= 1.36D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 - Coeff-Com: -0.100D+00 0.612D+00 0.488D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.997D-01 0.611D+00 0.489D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=1.31D-05 MaxDP=5.21D-04 DE=-5.50D-05 OVMax= 1.52D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.673553854314 Delta-E= -0.000019310211 Rises=F Damp=F - DIIS: error= 6.29D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.673553854314 IErMin= 4 ErrMin= 6.29D-05 - ErrMax= 6.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-06 BMatP= 1.13D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.109D-01-0.155D+00 0.133D+00 0.101D+01 - Coeff: 0.109D-01-0.155D+00 0.133D+00 0.101D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=7.62D-06 MaxDP=2.46D-04 DE=-1.93D-05 OVMax= 9.94D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.673556405742 Delta-E= -0.000002551428 Rises=F Damp=F - DIIS: error= 1.85D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.673556405742 IErMin= 5 ErrMin= 1.85D-05 - ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-07 BMatP= 6.99D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.787D-02-0.694D-01 0.633D-02 0.236D+00 0.819D+00 - Coeff: 0.787D-02-0.694D-01 0.633D-02 0.236D+00 0.819D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=1.80D-06 MaxDP=6.30D-05 DE=-2.55D-06 OVMax= 4.11D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.673556598737 Delta-E= -0.000000192995 Rises=F Damp=F - DIIS: error= 8.93D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.673556598737 IErMin= 6 ErrMin= 8.93D-06 - ErrMax= 8.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-08 BMatP= 3.40D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.958D-03 0.117D-02-0.174D-01-0.751D-01 0.162D+00 0.928D+00 - Coeff: 0.958D-03 0.117D-02-0.174D-01-0.751D-01 0.162D+00 0.928D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=1.23D-06 MaxDP=4.85D-05 DE=-1.93D-07 OVMax= 2.72D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.673556669605 Delta-E= -0.000000070868 Rises=F Damp=F - DIIS: error= 5.22D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.673556669605 IErMin= 7 ErrMin= 5.22D-06 - ErrMax= 5.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-08 BMatP= 7.77D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.172D-02 0.193D-01-0.890D-02-0.884D-01-0.186D+00 0.427D+00 - Coeff-Com: 0.839D+00 - Coeff: -0.172D-02 0.193D-01-0.890D-02-0.884D-01-0.186D+00 0.427D+00 - Coeff: 0.839D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=8.31D-07 MaxDP=2.65D-05 DE=-7.09D-08 OVMax= 2.37D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.673556700304 Delta-E= -0.000000030699 Rises=F Damp=F - DIIS: error= 2.93D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.673556700304 IErMin= 8 ErrMin= 2.93D-06 - ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-09 BMatP= 3.44D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.152D-04-0.204D-02 0.320D-02 0.235D-01-0.243D-01-0.205D+00 - Coeff-Com: -0.712D-01 0.128D+01 - Coeff: -0.152D-04-0.204D-02 0.320D-02 0.235D-01-0.243D-01-0.205D+00 - Coeff: -0.712D-01 0.128D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=5.63D-07 MaxDP=2.59D-05 DE=-3.07D-08 OVMax= 1.63D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.673556710683 Delta-E= -0.000000010379 Rises=F Damp=F - DIIS: error= 1.49D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.673556710683 IErMin= 9 ErrMin= 1.49D-06 - ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 5.06D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.474D-03-0.622D-02 0.379D-02 0.329D-01 0.486D-01-0.203D+00 - Coeff-Com: -0.278D+00 0.417D+00 0.986D+00 - Coeff: 0.474D-03-0.622D-02 0.379D-02 0.329D-01 0.486D-01-0.203D+00 - Coeff: -0.278D+00 0.417D+00 0.986D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=3.28D-07 MaxDP=1.45D-05 DE=-1.04D-08 OVMax= 9.64D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.673556713265 Delta-E= -0.000000002581 Rises=F Damp=F - DIIS: error= 5.41D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.673556713265 IErMin=10 ErrMin= 5.41D-07 - ErrMax= 5.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 1.56D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.963D-05 0.287D-03-0.443D-03-0.472D-02 0.100D-01 0.350D-01 - Coeff-Com: -0.240D-04-0.248D+00 0.671D-01 0.114D+01 - Coeff: 0.963D-05 0.287D-03-0.443D-03-0.472D-02 0.100D-01 0.350D-01 - Coeff: -0.240D-04-0.248D+00 0.671D-01 0.114D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=1.14D-07 MaxDP=5.32D-06 DE=-2.58D-09 OVMax= 3.22D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.673556713527 Delta-E= -0.000000000262 Rises=F Damp=F - DIIS: error= 1.62D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.673556713527 IErMin=11 ErrMin= 1.62D-07 - ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 1.77D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.485D-04 0.747D-03-0.555D-03-0.475D-02-0.156D-02 0.302D-01 - Coeff-Com: 0.273D-01-0.111D+00-0.843D-01 0.305D+00 0.839D+00 - Coeff: -0.485D-04 0.747D-03-0.555D-03-0.475D-02-0.156D-02 0.302D-01 - Coeff: 0.273D-01-0.111D+00-0.843D-01 0.305D+00 0.839D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=2.15D-08 MaxDP=8.85D-07 DE=-2.62D-10 OVMax= 5.71D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -230.673556713535 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 1.84D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.673556713535 IErMin=12 ErrMin= 1.84D-08 - ErrMax= 1.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-13 BMatP= 1.62D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.360D-05 0.250D-04-0.127D-04 0.181D-04-0.509D-03-0.108D-02 - Coeff-Com: 0.112D-02 0.116D-01-0.651D-02-0.673D-01 0.256D-01 0.104D+01 - Coeff: -0.360D-05 0.250D-04-0.127D-04 0.181D-04-0.509D-03-0.108D-02 - Coeff: 0.112D-02 0.116D-01-0.651D-02-0.673D-01 0.256D-01 0.104D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=3.82D-09 MaxDP=9.63D-08 DE=-8.07D-12 OVMax= 7.79D-07 - - SCF Done: E(UM062X) = -230.673556714 A.U. after 12 cycles - NFock= 12 Conv=0.38D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294622940807D+02 PE=-8.025392173980D+02 EE= 2.117810095984D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7599, after 0.7500 - Leave Link 502 at Thu May 23 11:40:15 2019, MaxMem= 671088640 cpu: 118.0 elap: 17.1 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:40:16 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:40:16 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:40:19 2019, MaxMem= 671088640 cpu: 60.3 elap: 3.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-2.51959517D-01 3.69217926D-01 6.37756542D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000589099 -0.000432226 0.000132913 - 2 8 0.003716969 -0.006969244 0.000381180 - 3 6 -0.004498622 -0.006398750 -0.003435001 - 4 6 -0.000232582 0.000140759 -0.000134528 - 5 1 0.001187379 0.013816402 0.003016525 - 6 1 -0.000028602 0.000039197 -0.000014922 - 7 1 -0.000039947 -0.000104411 -0.000050920 - 8 1 0.000113394 -0.000050932 -0.000043068 - 9 1 0.000511958 -0.000167730 -0.000079375 - 10 1 0.000077098 -0.000066547 0.000124179 - 11 1 -0.000217946 0.000193482 0.000103017 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013816402 RMS 0.003200431 - Leave Link 716 at Thu May 23 11:40:19 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.015555733 RMS 0.002688596 - Search for a local minimum. - Step number 50 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .47175D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 39 43 42 44 46 - 47 48 49 50 - DE= -9.55D-05 DEPred=-4.68D-05 R= 2.04D+00 - TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 8.4090D-02 2.3295D-01 - Trust test= 2.04D+00 RLast= 7.77D-02 DXMaxT set to 8.41D-02 - ITU= 1 -1 -1 1 0 -1 1 -1 0 -1 -1 1 1 -1 0 0 -1 0 1 1 - ITU= 1 -1 1 0 1 1 0 1 0 -1 -1 0 0 -1 -1 1 0 -1 -1 1 - Eigenvalues --- 0.00021 0.00044 0.00383 0.02746 0.03465 - Eigenvalues --- 0.04639 0.05911 0.06184 0.10456 0.12314 - Eigenvalues --- 0.13608 0.17289 0.17378 0.20439 0.25330 - Eigenvalues --- 0.30674 0.32366 0.32686 0.34255 0.38554 - Eigenvalues --- 0.38956 0.49671 0.56062 0.628261000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 - RFO step: Lambda=-1.09990104D-03. - NNeg= 0 NGDIIS= 7 SimSw= 2.50D-03 Rises=F DC= -9.55D-05 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.1241029838D+00 NUsed= 7 OKEnD=T EnDIS=F - InvSVX: RCond= 1.25D-06 Info= 0 Equed=N FErr= 1.53D-10 BErr= 9.04D-17 - DIIS inversion failure, remove point 7. - InvSVX: RCond= 2.98D-06 Info= 0 Equed=N FErr= 5.74D-11 BErr= 1.06D-16 - RFO-DIIS uses 6 points instead of 7 - DidBck=F Rises=F RFO-DIIS coefs: 1.24878 -0.64064 0.47320 -0.17816 0.15276 - RFO-DIIS coefs: -0.05593 0.00000 - Iteration 1 RMS(Cart)= 0.03767168 RMS(Int)= 0.00094690 - Iteration 2 RMS(Cart)= 0.00098165 RMS(Int)= 0.00000310 - Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000308 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.18D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63322 -0.00044 -0.00158 -0.00024 -0.00182 2.63139 - R2 1.82359 -0.00025 0.00049 -0.00060 -0.00011 1.82348 - R3 2.19858 -0.00163 0.00000 0.00000 0.00000 2.19858 - R4 2.82756 -0.00039 -0.00077 -0.00014 -0.00091 2.82665 - R5 2.58636 0.00541 0.00000 0.00000 0.00000 2.58636 - R6 2.05430 -0.00001 -0.00025 0.00005 -0.00020 2.05410 - R7 2.05344 0.00011 -0.00004 0.00016 0.00012 2.05356 - R8 2.06726 -0.00009 -0.00070 0.00026 -0.00044 2.06683 - R9 2.05633 0.00011 0.00004 -0.00021 -0.00017 2.05616 - R10 2.05691 0.00011 0.00051 -0.00019 0.00032 2.05723 - A1 1.79876 0.00020 0.00276 0.00018 0.00295 1.80171 - A2 1.82917 -0.00148 0.00525 -0.00264 0.00261 1.83178 - A3 1.84487 -0.00097 -0.00247 0.00074 -0.00172 1.84315 - A4 2.02839 -0.00021 -0.00031 -0.00014 -0.00045 2.02794 - A5 2.03712 0.00046 0.00101 0.00015 0.00116 2.03827 - A6 1.71518 0.00034 0.00453 -0.00024 0.00429 1.71947 - A7 1.79861 0.00040 -0.00047 -0.00047 -0.00093 1.79768 - A8 1.98297 -0.00009 -0.00176 -0.00006 -0.00182 1.98115 - A9 1.93034 0.00004 -0.00087 -0.00023 -0.00111 1.92923 - A10 1.93250 -0.00075 -0.00082 -0.00151 -0.00233 1.93017 - A11 1.94316 0.00007 -0.00022 0.00048 0.00027 1.94343 - A12 1.88306 0.00035 0.00085 -0.00031 0.00054 1.88360 - A13 1.87970 0.00009 0.00022 0.00099 0.00121 1.88091 - A14 1.89307 0.00023 0.00092 0.00064 0.00157 1.89464 - A15 2.57727 0.01556 0.00000 0.00000 0.00000 2.57727 - D1 -1.65720 0.00004 0.00939 -0.00065 0.00874 -1.64846 - D2 -0.83863 0.00150 0.07167 0.00017 0.07184 -0.76679 - D3 3.06231 -0.00022 -0.00915 -0.00089 -0.01004 3.05227 - D4 0.97584 -0.00020 -0.00912 0.00062 -0.00850 0.96735 - D5 -1.13167 -0.00003 -0.00960 0.00051 -0.00909 -1.14076 - D6 1.18152 0.00005 -0.01297 -0.00099 -0.01395 1.16757 - D7 -0.90494 0.00007 -0.01293 0.00052 -0.01241 -0.91735 - D8 -3.01246 0.00024 -0.01341 0.00041 -0.01300 -3.02546 - D9 -1.23400 -0.00013 -0.01085 -0.00089 -0.01175 -1.24575 - D10 2.96271 -0.00011 -0.01081 0.00062 -0.01020 2.95251 - D11 0.85520 0.00006 -0.01130 0.00051 -0.01079 0.84440 - D12 -0.55583 0.00067 0.00086 0.00011 0.00097 -0.55487 - D13 1.54390 0.00026 0.00155 0.00011 0.00166 1.54557 - D14 -2.70255 0.00039 0.00107 -0.00017 0.00089 -2.70166 - Item Value Threshold Converged? - Maximum Force 0.001499 0.002500 YES - RMS Force 0.000472 0.001667 YES - Maximum Displacement 0.117629 0.010000 NO - RMS Displacement 0.037878 0.006667 NO - Predicted change in Energy=-1.031043D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:40:19 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.775720 1.021754 -0.050479 - 2 8 0 1.646178 -0.115195 0.742964 - 3 6 0 -0.420926 -0.761906 -0.364511 - 4 6 0 -1.204342 0.328692 0.294478 - 5 1 0 0.810260 -0.743504 0.233006 - 6 1 0 -0.105984 -0.575274 -1.387991 - 7 1 0 -0.760124 -1.780155 -0.194148 - 8 1 0 -2.179230 0.445748 -0.187301 - 9 1 0 -0.677427 1.277669 0.218944 - 10 1 0 -1.377866 0.111624 1.347050 - 11 1 0 2.493840 0.790546 -0.652112 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.392474 0.000000 - 3 C 2.846983 2.432623 0.000000 - 4 C 3.078978 2.919528 1.495798 0.000000 - 5 H 2.031899 1.163438 1.368643 2.282981 0.000000 - 6 H 2.807178 2.796911 1.086982 2.203235 1.869608 - 7 H 3.781777 3.072550 1.086696 2.209823 1.929563 - 8 H 3.999017 3.976657 2.140436 1.093718 3.244692 - 9 H 2.481131 2.759313 2.136838 1.088073 2.509691 - 10 H 3.567426 3.092120 2.146679 1.088640 2.600044 - 11 H 0.964944 1.866851 3.314918 3.845244 2.443601 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.817937 0.000000 - 8 H 2.604322 2.639802 0.000000 - 9 H 2.518369 3.086708 1.764239 0.000000 - 10 H 3.093535 2.517087 1.762968 1.767173 0.000000 - 11 H 3.027551 4.172112 4.708771 3.324600 4.409954 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.31D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.483808 -0.541726 0.320591 - 2 8 0 1.140736 0.448068 -0.596793 - 3 6 0 -1.080442 0.694415 0.364111 - 4 6 0 -1.550655 -0.610173 -0.196567 - 5 1 0 0.154016 0.908380 -0.186812 - 6 1 0 -0.790611 0.689809 1.411731 - 7 1 0 -1.635688 1.581643 0.071816 - 8 1 0 -2.498166 -0.905975 0.262720 - 9 1 0 -0.823662 -1.395476 0.000110 - 10 1 0 -1.708514 -0.545612 -1.271765 - 11 1 0 2.092858 -0.088950 0.916550 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9578700 3.8881047 3.5733093 - Leave Link 202 at Thu May 23 11:40:19 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.9887745434 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:40:19 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.57D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:40:19 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:40:19 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999868 -0.015712 0.004042 -0.000930 Ang= -1.86 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.611935608995 - Leave Link 401 at Thu May 23 11:40:20 2019, MaxMem= 671088640 cpu: 13.1 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.671793175599 - DIIS: error= 1.83D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.671793175599 IErMin= 1 ErrMin= 1.83D-03 - ErrMax= 1.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-03 BMatP= 4.78D-03 - IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.837 Goal= None Shift= 0.000 - Gap= 0.870 Goal= None Shift= 0.000 - GapD= 0.837 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.52D-04 MaxDP=3.87D-03 OVMax= 1.28D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.673456478985 Delta-E= -0.001663303387 Rises=F Damp=F - DIIS: error= 4.25D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.673456478985 IErMin= 2 ErrMin= 4.25D-04 - ErrMax= 4.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 4.78D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.25D-03 - Coeff-Com: -0.139D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.138D+00 0.114D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=4.77D-05 MaxDP=1.12D-03 DE=-1.66D-03 OVMax= 5.33D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.673551274874 Delta-E= -0.000094795889 Rises=F Damp=F - DIIS: error= 3.30D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.673551274874 IErMin= 3 ErrMin= 3.30D-04 - ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 2.20D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03 - Coeff-Com: -0.947D-01 0.585D+00 0.509D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.943D-01 0.583D+00 0.511D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.61D-05 MaxDP=6.48D-04 DE=-9.48D-05 OVMax= 1.83D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.673577381751 Delta-E= -0.000026106877 Rises=F Damp=F - DIIS: error= 8.39D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.673577381751 IErMin= 4 ErrMin= 8.39D-05 - ErrMax= 8.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 1.53D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.884D-02-0.142D+00 0.181D+00 0.952D+00 - Coeff: 0.884D-02-0.142D+00 0.181D+00 0.952D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.00D-05 MaxDP=2.90D-04 DE=-2.61D-05 OVMax= 1.53D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.673582234865 Delta-E= -0.000004853115 Rises=F Damp=F - DIIS: error= 3.00D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.673582234865 IErMin= 5 ErrMin= 3.00D-05 - ErrMax= 3.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-07 BMatP= 1.42D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.815D-02-0.728D-01 0.128D-01 0.231D+00 0.821D+00 - Coeff: 0.815D-02-0.728D-01 0.128D-01 0.231D+00 0.821D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=2.85D-06 MaxDP=1.18D-04 DE=-4.85D-06 OVMax= 7.22D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.673582721959 Delta-E= -0.000000487093 Rises=F Damp=F - DIIS: error= 1.42D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.673582721959 IErMin= 6 ErrMin= 1.42D-05 - ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 7.62D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.159D-02-0.328D-02-0.236D-01-0.685D-01 0.193D+00 0.901D+00 - Coeff: 0.159D-02-0.328D-02-0.236D-01-0.685D-01 0.193D+00 0.901D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=2.01D-06 MaxDP=8.93D-05 DE=-4.87D-07 OVMax= 4.91D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.673582923291 Delta-E= -0.000000201332 Rises=F Damp=F - DIIS: error= 9.64D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.673582923291 IErMin= 7 ErrMin= 9.64D-06 - ErrMax= 9.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-08 BMatP= 2.02D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.222D-02 0.240D-01-0.125D-01-0.972D-01-0.251D+00 0.387D+00 - Coeff-Com: 0.952D+00 - Coeff: -0.222D-02 0.240D-01-0.125D-01-0.972D-01-0.251D+00 0.387D+00 - Coeff: 0.952D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.66D-06 MaxDP=5.96D-05 DE=-2.01D-07 OVMax= 4.96D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.673583024817 Delta-E= -0.000000101526 Rises=F Damp=F - DIIS: error= 5.02D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.673583024817 IErMin= 8 ErrMin= 5.02D-06 - ErrMax= 5.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 8.52D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.937D-04-0.390D-02 0.611D-02 0.327D-01 0.435D-02-0.256D+00 - Coeff-Com: -0.200D+00 0.142D+01 - Coeff: 0.937D-04-0.390D-02 0.611D-02 0.327D-01 0.435D-02-0.256D+00 - Coeff: -0.200D+00 0.142D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.05D-06 MaxDP=4.86D-05 DE=-1.02D-07 OVMax= 3.18D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.673583052966 Delta-E= -0.000000028148 Rises=F Damp=F - DIIS: error= 2.00D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.673583052966 IErMin= 9 ErrMin= 2.00D-06 - ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 1.18D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.474D-03-0.613D-02 0.450D-02 0.291D-01 0.600D-01-0.165D+00 - Coeff-Com: -0.271D+00 0.426D+00 0.922D+00 - Coeff: 0.474D-03-0.613D-02 0.450D-02 0.291D-01 0.600D-01-0.165D+00 - Coeff: -0.271D+00 0.426D+00 0.922D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=3.99D-07 MaxDP=1.76D-05 DE=-2.81D-08 OVMax= 1.19D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.673583056703 Delta-E= -0.000000003737 Rises=F Damp=F - DIIS: error= 6.41D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.673583056703 IErMin=10 ErrMin= 6.41D-07 - ErrMax= 6.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-10 BMatP= 2.66D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.467D-04-0.172D-03-0.410D-03-0.213D-02 0.121D-01 0.190D-01 - Coeff-Com: -0.107D-01-0.181D+00 0.151D+00 0.101D+01 - Coeff: 0.467D-04-0.172D-03-0.410D-03-0.213D-02 0.121D-01 0.190D-01 - Coeff: -0.107D-01-0.181D+00 0.151D+00 0.101D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.19D-07 MaxDP=5.22D-06 DE=-3.74D-09 OVMax= 3.31D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.673583057031 Delta-E= -0.000000000328 Rises=F Damp=F - DIIS: error= 2.09D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.673583057031 IErMin=11 ErrMin= 2.09D-07 - ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-11 BMatP= 3.13D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.443D-04 0.691D-03-0.688D-03-0.409D-02-0.296D-02 0.239D-01 - Coeff-Com: 0.267D-01-0.972D-01-0.696D-01 0.269D+00 0.854D+00 - Coeff: -0.443D-04 0.691D-03-0.688D-03-0.409D-02-0.296D-02 0.239D-01 - Coeff: 0.267D-01-0.972D-01-0.696D-01 0.269D+00 0.854D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=2.76D-08 MaxDP=1.03D-06 DE=-3.28D-10 OVMax= 7.00D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -230.673583057052 Delta-E= -0.000000000021 Rises=F Damp=F - DIIS: error= 3.58D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.673583057052 IErMin=12 ErrMin= 3.58D-08 - ErrMax= 3.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 3.26D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.621D-05 0.589D-04-0.271D-04-0.165D-03-0.717D-03-0.221D-03 - Coeff-Com: 0.184D-02 0.790D-02-0.139D-01-0.586D-01 0.492D-01 0.101D+01 - Coeff: -0.621D-05 0.589D-04-0.271D-04-0.165D-03-0.717D-03-0.221D-03 - Coeff: 0.184D-02 0.790D-02-0.139D-01-0.586D-01 0.492D-01 0.101D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=5.98D-09 MaxDP=1.36D-07 DE=-2.09D-11 OVMax= 9.96D-07 - - SCF Done: E(UM062X) = -230.673583057 A.U. after 12 cycles - NFock= 12 Conv=0.60D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294668909333D+02 PE=-8.032718639162D+02 EE= 2.121426153825D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 11:40:37 2019, MaxMem= 671088640 cpu: 113.8 elap: 16.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:40:37 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:40:37 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:40:40 2019, MaxMem= 671088640 cpu: 64.8 elap: 3.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-2.68604749D-01 3.20980003D-01 6.71097054D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000426744 -0.000126444 -0.000319356 - 2 8 0.003563070 -0.006969721 0.000864343 - 3 6 -0.004717631 -0.006560199 -0.003343832 - 4 6 -0.000078373 0.000044298 0.000158152 - 5 1 0.001085037 0.013853268 0.002580149 - 6 1 0.000024406 0.000091598 -0.000098686 - 7 1 -0.000060933 -0.000058496 -0.000019355 - 8 1 -0.000061874 0.000034859 -0.000047577 - 9 1 -0.000189851 -0.000196930 0.000056534 - 10 1 0.000062715 -0.000012762 -0.000023827 - 11 1 -0.000053309 -0.000099471 0.000193455 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013853268 RMS 0.003203881 - Leave Link 716 at Thu May 23 11:40:40 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.018171259 RMS 0.003079305 - Search for a local minimum. - Step number 51 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .27807D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 39 43 42 44 46 - 47 48 49 50 51 - DE= -2.63D-05 DEPred=-1.03D-04 R= 2.56D-01 - Trust test= 2.56D-01 RLast= 8.02D-02 DXMaxT set to 8.41D-02 - ITU= 0 1 -1 -1 1 0 -1 1 -1 0 -1 -1 1 1 -1 0 0 -1 0 1 - ITU= 1 1 -1 1 0 1 1 0 1 0 -1 -1 0 0 -1 -1 1 0 -1 -1 - Eigenvalues --- 0.00033 0.00141 0.00918 0.02917 0.03939 - Eigenvalues --- 0.04825 0.05609 0.06350 0.10339 0.11784 - Eigenvalues --- 0.13599 0.16805 0.17547 0.19421 0.24076 - Eigenvalues --- 0.26551 0.31184 0.32866 0.33546 0.34474 - Eigenvalues --- 0.38853 0.48353 0.56051 0.604681000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 - RFO step: Lambda=-4.67041726D-05. - NNeg= 0 NGDIIS= 8 SimSw= 2.50D-03 Rises=F DC= -2.63D-05 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.8687092050D-02 NUsed= 8 OKEnD=T EnDIS=F - InvSVX: RCond= 7.70D-07 Info= 0 Equed=N FErr= 3.45D-11 BErr= 6.39D-17 - DidBck=T Rises=F RFO-DIIS coefs: 0.49111 0.46903 -0.05460 0.09811 -0.08702 - RFO-DIIS coefs: 0.04719 -0.12323 0.15940 - Iteration 1 RMS(Cart)= 0.02669462 RMS(Int)= 0.00051733 - Iteration 2 RMS(Cart)= 0.00053310 RMS(Int)= 0.00000144 - Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000144 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 8.42D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63139 -0.00000 0.00141 -0.00033 0.00108 2.63248 - R2 1.82348 -0.00014 0.00006 -0.00025 -0.00019 1.82329 - R3 2.19858 -0.00072 -0.00000 0.00000 0.00000 2.19858 - R4 2.82665 0.00007 0.00044 -0.00004 0.00040 2.82705 - R5 2.58636 0.00603 -0.00000 0.00000 -0.00000 2.58636 - R6 2.05410 0.00010 0.00012 0.00003 0.00016 2.05426 - R7 2.05356 0.00008 -0.00017 0.00022 0.00005 2.05361 - R8 2.06683 0.00008 0.00029 -0.00013 0.00015 2.06698 - R9 2.05616 -0.00028 -0.00009 -0.00015 -0.00024 2.05592 - R10 2.05723 -0.00003 -0.00007 -0.00000 -0.00007 2.05716 - A1 1.80171 -0.00024 -0.00138 -0.00058 -0.00196 1.79974 - A2 1.83178 0.00025 -0.00306 -0.00110 -0.00417 1.82761 - A3 1.84315 0.00045 0.00025 0.00019 0.00044 1.84359 - A4 2.02794 0.00015 0.00020 -0.00028 -0.00008 2.02786 - A5 2.03827 -0.00031 -0.00030 -0.00008 -0.00037 2.03790 - A6 1.71947 -0.00015 -0.00270 0.00012 -0.00258 1.71689 - A7 1.79768 -0.00017 0.00082 -0.00007 0.00075 1.79843 - A8 1.98115 0.00006 0.00123 0.00020 0.00142 1.98257 - A9 1.92923 -0.00003 0.00062 0.00019 0.00081 1.93004 - A10 1.93017 0.00013 0.00068 -0.00051 0.00017 1.93034 - A11 1.94343 -0.00008 -0.00000 -0.00047 -0.00047 1.94295 - A12 1.88360 -0.00004 0.00011 0.00026 0.00037 1.88397 - A13 1.88091 0.00005 -0.00070 0.00088 0.00018 1.88109 - A14 1.89464 -0.00003 -0.00077 -0.00030 -0.00106 1.89358 - A15 2.57727 0.01817 0.00000 0.00000 -0.00000 2.57727 - D1 -1.64846 -0.00007 -0.00600 -0.00013 -0.00613 -1.65458 - D2 -0.76679 -0.00128 -0.05921 0.00001 -0.05921 -0.82600 - D3 3.05227 0.00010 0.00773 -0.00025 0.00748 3.05975 - D4 0.96735 0.00009 0.00675 -0.00036 0.00639 0.97374 - D5 -1.14076 0.00009 0.00726 0.00068 0.00794 -1.13283 - D6 1.16757 -0.00006 0.01074 -0.00038 0.01036 1.17793 - D7 -0.91735 -0.00007 0.00976 -0.00049 0.00927 -0.90809 - D8 -3.02546 -0.00008 0.01026 0.00054 0.01081 -3.01465 - D9 -1.24575 0.00003 0.00876 -0.00025 0.00851 -1.23724 - D10 2.95251 0.00002 0.00778 -0.00036 0.00742 2.95993 - D11 0.84440 0.00002 0.00828 0.00067 0.00896 0.85336 - D12 -0.55487 -0.00053 0.00679 0.00004 0.00683 -0.54804 - D13 1.54557 -0.00027 0.00599 -0.00015 0.00583 1.55140 - D14 -2.70166 -0.00030 0.00661 0.00007 0.00669 -2.69497 - Item Value Threshold Converged? - Maximum Force 0.001281 0.002500 YES - RMS Force 0.000278 0.001667 YES - Maximum Displacement 0.084162 0.010000 NO - RMS Displacement 0.026753 0.006667 NO - Predicted change in Energy=-1.683268D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:40:40 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.801437 1.015603 -0.077763 - 2 8 0 1.635754 -0.093179 0.749117 - 3 6 0 -0.422606 -0.754553 -0.365957 - 4 6 0 -1.218056 0.324039 0.298834 - 5 1 0 0.808301 -0.726626 0.231765 - 6 1 0 -0.107018 -0.557645 -1.387398 - 7 1 0 -0.751758 -1.777152 -0.201898 - 8 1 0 -2.197215 0.428735 -0.177280 - 9 1 0 -0.704630 1.280232 0.223210 - 10 1 0 -1.382485 0.102727 1.351942 - 11 1 0 2.538377 0.757820 -0.644672 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.393046 0.000000 - 3 C 2.857075 2.432623 0.000000 - 4 C 3.120485 2.919085 1.496011 0.000000 - 5 H 2.029160 1.163438 1.368643 2.283532 0.000000 - 6 H 2.798652 2.796012 1.087065 2.203441 1.867633 - 7 H 3.785987 3.072525 1.086722 2.209790 1.930143 - 8 H 4.042714 3.977720 2.141263 1.093800 3.245813 - 9 H 2.537909 2.764097 2.137056 1.087948 2.513267 - 10 H 3.607597 3.084079 2.146503 1.088601 2.596568 - 11 H 0.964841 1.865898 3.336521 3.897327 2.442312 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.818873 0.000000 - 8 H 2.608880 2.637402 0.000000 - 9 H 2.515749 3.087157 1.764441 0.000000 - 10 H 3.093039 2.519162 1.763118 1.766364 0.000000 - 11 H 3.046343 4.176976 4.769967 3.397533 4.448458 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.30D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.506318 -0.521606 0.338829 - 2 8 0 1.130304 0.416273 -0.620115 - 3 6 0 -1.077928 0.696610 0.361097 - 4 6 0 -1.568727 -0.606883 -0.184863 - 5 1 0 0.154273 0.891617 -0.201784 - 6 1 0 -0.776527 0.696258 1.405543 - 7 1 0 -1.625800 1.587786 0.066807 - 8 1 0 -2.519635 -0.884448 0.278956 - 9 1 0 -0.852742 -1.400608 0.017618 - 10 1 0 -1.727312 -0.550997 -1.260400 - 11 1 0 2.134702 -0.035305 0.886151 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0724731 3.8258165 3.5518827 - Leave Link 202 at Thu May 23 11:40:40 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.7577001449 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:40:41 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.61D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:40:41 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:40:41 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999933 0.011260 -0.002762 0.000455 Ang= 1.33 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.611882272862 - Leave Link 401 at Thu May 23 11:40:41 2019, MaxMem= 671088640 cpu: 10.3 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.672646294303 - DIIS: error= 1.37D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.672646294303 IErMin= 1 ErrMin= 1.37D-03 - ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-03 BMatP= 2.53D-03 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.838 Goal= None Shift= 0.000 - Gap= 0.872 Goal= None Shift= 0.000 - GapD= 0.838 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.10D-04 MaxDP=2.93D-03 OVMax= 9.28D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -230.673522536024 Delta-E= -0.000876241722 Rises=F Damp=F - DIIS: error= 2.96D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.673522536024 IErMin= 2 ErrMin= 2.96D-04 - ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 2.53D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 - Coeff-Com: -0.142D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.142D+00 0.114D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=3.50D-05 MaxDP=8.20D-04 DE=-8.76D-04 OVMax= 3.81D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.673573354258 Delta-E= -0.000050818234 Rises=F Damp=F - DIIS: error= 2.26D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.673573354258 IErMin= 3 ErrMin= 2.26D-04 - ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-05 BMatP= 1.15D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 - Coeff-Com: -0.939D-01 0.578D+00 0.516D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.937D-01 0.576D+00 0.517D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.16D-05 MaxDP=4.98D-04 DE=-5.08D-05 OVMax= 1.33D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.673586258577 Delta-E= -0.000012904318 Rises=F Damp=F - DIIS: error= 6.22D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.673586258577 IErMin= 4 ErrMin= 6.22D-05 - ErrMax= 6.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-06 BMatP= 7.40D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.112D-01-0.154D+00 0.194D+00 0.949D+00 - Coeff: 0.112D-01-0.154D+00 0.194D+00 0.949D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=7.41D-06 MaxDP=2.14D-04 DE=-1.29D-05 OVMax= 1.22D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.673588987257 Delta-E= -0.000002728681 Rises=F Damp=F - DIIS: error= 1.79D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.673588987257 IErMin= 5 ErrMin= 1.79D-05 - ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-07 BMatP= 7.87D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.827D-02-0.723D-01 0.133D-01 0.213D+00 0.837D+00 - Coeff: 0.827D-02-0.723D-01 0.133D-01 0.213D+00 0.837D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=2.17D-06 MaxDP=7.74D-05 DE=-2.73D-06 OVMax= 5.30D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.673589277040 Delta-E= -0.000000289783 Rises=F Damp=F - DIIS: error= 1.14D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.673589277040 IErMin= 6 ErrMin= 1.14D-05 - ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-08 BMatP= 3.89D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.747D-03 0.191D-01-0.370D-01-0.150D+00 0.658D-01 0.110D+01 - Coeff: -0.747D-03 0.191D-01-0.370D-01-0.150D+00 0.658D-01 0.110D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.86D-06 MaxDP=6.63D-05 DE=-2.90D-07 OVMax= 5.27D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.673589417429 Delta-E= -0.000000140390 Rises=F Damp=F - DIIS: error= 7.17D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.673589417429 IErMin= 7 ErrMin= 7.17D-06 - ErrMax= 7.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-08 BMatP= 9.68D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.205D-02 0.216D-01-0.130D-01-0.825D-01-0.209D+00 0.344D+00 - Coeff-Com: 0.942D+00 - Coeff: -0.205D-02 0.216D-01-0.130D-01-0.825D-01-0.209D+00 0.344D+00 - Coeff: 0.942D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.09D-06 MaxDP=5.02D-05 DE=-1.40D-07 OVMax= 3.05D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.673589462786 Delta-E= -0.000000045357 Rises=F Damp=F - DIIS: error= 3.67D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.673589462786 IErMin= 8 ErrMin= 3.67D-06 - ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-09 BMatP= 3.21D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.136D-03-0.151D-02 0.646D-02 0.253D-01-0.392D-01-0.244D+00 - Coeff-Com: 0.914D-01 0.116D+01 - Coeff: -0.136D-03-0.151D-02 0.646D-02 0.253D-01-0.392D-01-0.244D+00 - Coeff: 0.914D-01 0.116D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=7.16D-07 MaxDP=3.00D-05 DE=-4.54D-08 OVMax= 2.18D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.673589476798 Delta-E= -0.000000014012 Rises=F Damp=F - DIIS: error= 1.59D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.673589476798 IErMin= 9 ErrMin= 1.59D-06 - ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 7.49D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.503D-03-0.676D-02 0.663D-02 0.335D-01 0.420D-01-0.207D+00 - Coeff-Com: -0.241D+00 0.545D+00 0.827D+00 - Coeff: 0.503D-03-0.676D-02 0.663D-02 0.335D-01 0.420D-01-0.207D+00 - Coeff: -0.241D+00 0.545D+00 0.827D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=3.31D-07 MaxDP=1.60D-05 DE=-1.40D-08 OVMax= 9.27D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.673589479425 Delta-E= -0.000000002627 Rises=F Damp=F - DIIS: error= 4.72D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.673589479425 IErMin=10 ErrMin= 4.72D-07 - ErrMax= 4.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 2.55D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.472D-04-0.177D-03-0.632D-03-0.275D-02 0.147D-01 0.247D-01 - Coeff-Com: -0.483D-01-0.136D+00 0.894D-01 0.106D+01 - Coeff: 0.472D-04-0.177D-03-0.632D-03-0.275D-02 0.147D-01 0.247D-01 - Coeff: -0.483D-01-0.136D+00 0.894D-01 0.106D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=9.04D-08 MaxDP=3.68D-06 DE=-2.63D-09 OVMax= 2.51D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.673589479605 Delta-E= -0.000000000180 Rises=F Damp=F - DIIS: error= 1.38D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.673589479605 IErMin=11 ErrMin= 1.38D-07 - ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 1.77D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.447D-04 0.698D-03-0.853D-03-0.414D-02-0.483D-03 0.266D-01 - Coeff-Com: 0.103D-01-0.813D-01-0.663D-01 0.213D+00 0.903D+00 - Coeff: -0.447D-04 0.698D-03-0.853D-03-0.414D-02-0.483D-03 0.266D-01 - Coeff: 0.103D-01-0.813D-01-0.663D-01 0.213D+00 0.903D+00 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.92D-08 MaxDP=7.02D-07 DE=-1.80D-10 OVMax= 4.54D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -230.673589479615 Delta-E= -0.000000000010 Rises=F Damp=F - DIIS: error= 2.65D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.673589479615 IErMin=12 ErrMin= 2.65D-08 - ErrMax= 2.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-13 BMatP= 1.35D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.566D-05 0.536D-04-0.103D-04-0.114D-03-0.720D-03-0.826D-04 - Coeff-Com: 0.170D-02 0.654D-02-0.803D-02-0.535D-01 0.388D-01 0.102D+01 - Coeff: -0.566D-05 0.536D-04-0.103D-04-0.114D-03-0.720D-03-0.826D-04 - Coeff: 0.170D-02 0.654D-02-0.803D-02-0.535D-01 0.388D-01 0.102D+01 - Gap= 0.354 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=3.86D-09 MaxDP=8.05D-08 DE=-1.03D-11 OVMax= 5.88D-07 - - SCF Done: E(UM062X) = -230.673589480 A.U. after 12 cycles - NFock= 12 Conv=0.39D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294648519199D+02 PE=-8.028107579548D+02 EE= 2.119146164104D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 11:40:58 2019, MaxMem= 671088640 cpu: 112.0 elap: 16.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:40:58 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:40:58 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:41:01 2019, MaxMem= 671088640 cpu: 61.1 elap: 3.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-2.55220320D-01 3.56025825D-01 6.47404151D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000306427 -0.000162991 0.000081538 - 2 8 0.003525726 -0.007055693 0.000327817 - 3 6 -0.004584798 -0.006555436 -0.003486815 - 4 6 -0.000093703 -0.000007020 0.000008360 - 5 1 0.001177736 0.013660650 0.003116422 - 6 1 0.000016468 0.000020592 -0.000040676 - 7 1 -0.000029939 -0.000042126 -0.000046079 - 8 1 0.000024246 0.000004143 -0.000015249 - 9 1 0.000342731 0.000015723 -0.000005265 - 10 1 0.000008682 -0.000018708 0.000017428 - 11 1 -0.000080722 0.000140866 0.000042519 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013660650 RMS 0.003193156 - Leave Link 716 at Thu May 23 11:41:01 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.016078395 RMS 0.002745871 - Search for a local minimum. - Step number 52 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .26769D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 39 43 42 44 46 - 47 48 49 50 51 - 52 - DE= -6.42D-06 DEPred=-1.68D-05 R= 3.82D-01 - Trust test= 3.82D-01 RLast= 6.62D-02 DXMaxT set to 8.41D-02 - ITU= 0 0 1 -1 -1 1 0 -1 1 -1 0 -1 -1 1 1 -1 0 0 -1 0 - ITU= 1 1 1 -1 1 0 1 1 0 1 0 -1 -1 0 0 -1 -1 1 0 -1 - Eigenvalues --- 0.00022 0.00183 0.00951 0.02903 0.04011 - Eigenvalues --- 0.04771 0.05479 0.06324 0.10395 0.12276 - Eigenvalues --- 0.13803 0.16030 0.17326 0.19084 0.24087 - Eigenvalues --- 0.25245 0.31315 0.32162 0.33543 0.34217 - Eigenvalues --- 0.37803 0.43411 0.52956 0.573701000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 - RFO step: Lambda=-2.36304884D-05. - NNeg= 0 NGDIIS= 9 SimSw= 2.50D-03 Rises=F DC= -6.42D-06 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.1187731114D-01 NUsed= 9 OKEnD=F EnDIS=F - InvSVX: RCond= 1.25D-07 Info= 0 Equed=N FErr= 9.78D-11 BErr= 5.09D-17 - DidBck=F Rises=F RFO-DIIS coefs: 1.33994 0.17413 -0.42919 -0.07837 0.12612 - RFO-DIIS coefs: -0.23661 0.06520 0.00647 0.03230 - Iteration 1 RMS(Cart)= 0.01454681 RMS(Int)= 0.00011501 - Iteration 2 RMS(Cart)= 0.00011916 RMS(Int)= 0.00000086 - Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000086 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.80D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63248 -0.00011 -0.00053 -0.00002 -0.00054 2.63193 - R2 1.82329 -0.00011 -0.00001 -0.00024 -0.00025 1.82304 - R3 2.19858 -0.00144 0.00000 0.00000 -0.00000 2.19858 - R4 2.82705 -0.00015 -0.00069 0.00044 -0.00025 2.82680 - R5 2.58636 0.00556 0.00000 0.00000 0.00000 2.58636 - R6 2.05426 0.00002 -0.00000 0.00014 0.00014 2.05439 - R7 2.05361 0.00006 0.00010 0.00005 0.00015 2.05376 - R8 2.06698 -0.00001 -0.00013 0.00013 -0.00000 2.06698 - R9 2.05592 0.00018 -0.00004 0.00017 0.00014 2.05606 - R10 2.05716 0.00001 0.00013 -0.00023 -0.00010 2.05706 - A1 1.79974 0.00020 0.00146 -0.00026 0.00120 1.80095 - A2 1.82761 -0.00067 0.00027 -0.00012 0.00015 1.82776 - A3 1.84359 -0.00064 -0.00118 -0.00018 -0.00137 1.84222 - A4 2.02786 -0.00009 -0.00015 0.00016 0.00002 2.02788 - A5 2.03790 0.00028 0.00072 -0.00005 0.00067 2.03857 - A6 1.71689 0.00019 0.00138 0.00001 0.00139 1.71827 - A7 1.79843 0.00028 0.00019 -0.00015 0.00005 1.79848 - A8 1.98257 -0.00007 -0.00084 0.00012 -0.00072 1.98185 - A9 1.93004 0.00005 -0.00038 0.00008 -0.00030 1.92974 - A10 1.93034 -0.00040 -0.00141 0.00004 -0.00137 1.92897 - A11 1.94295 0.00008 0.00049 -0.00011 0.00039 1.94334 - A12 1.88397 0.00018 0.00021 -0.00006 0.00014 1.88411 - A13 1.88109 0.00001 0.00055 0.00011 0.00066 1.88175 - A14 1.89358 0.00010 0.00060 -0.00007 0.00054 1.89411 - A15 2.57727 0.01608 0.00000 0.00000 -0.00000 2.57727 - D1 -1.65458 -0.00001 -0.00040 -0.00001 -0.00041 -1.65499 - D2 -0.82600 0.00092 0.01777 0.00002 0.01779 -0.80821 - D3 3.05975 -0.00014 -0.00790 0.00005 -0.00786 3.05190 - D4 0.97374 -0.00014 -0.00700 0.00004 -0.00696 0.96678 - D5 -1.13283 -0.00005 -0.00714 0.00017 -0.00697 -1.13979 - D6 1.17793 0.00005 -0.00878 0.00008 -0.00871 1.16922 - D7 -0.90809 0.00005 -0.00788 0.00007 -0.00781 -0.91590 - D8 -3.01465 0.00015 -0.00802 0.00020 -0.00782 -3.02247 - D9 -1.23724 -0.00008 -0.00808 -0.00028 -0.00837 -1.24561 - D10 2.95993 -0.00008 -0.00718 -0.00029 -0.00747 2.95246 - D11 0.85336 0.00001 -0.00732 -0.00016 -0.00748 0.84588 - D12 -0.54804 0.00041 0.00919 -0.00011 0.00908 -0.53896 - D13 1.55140 0.00018 0.00920 0.00001 0.00921 1.56061 - D14 -2.69497 0.00025 0.00882 0.00010 0.00892 -2.68604 - Item Value Threshold Converged? - Maximum Force 0.000923 0.002500 YES - RMS Force 0.000268 0.001667 YES - Maximum Displacement 0.037996 0.010000 NO - RMS Displacement 0.014556 0.006667 NO - Predicted change in Energy=-1.023115D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:41:01 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.786415 1.019440 -0.064353 - 2 8 0 1.638652 -0.103415 0.746289 - 3 6 0 -0.422958 -0.759658 -0.365810 - 4 6 0 -1.210154 0.326180 0.296709 - 5 1 0 0.809463 -0.734567 0.228909 - 6 1 0 -0.110262 -0.569352 -1.389466 - 7 1 0 -0.756465 -1.780022 -0.196189 - 8 1 0 -2.187076 0.439384 -0.182044 - 9 1 0 -0.687178 1.277227 0.220583 - 10 1 0 -1.378607 0.107438 1.349663 - 11 1 0 2.518270 0.777346 -0.644390 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.392759 0.000000 - 3 C 2.852612 2.432623 0.000000 - 4 C 3.096837 2.915882 1.495879 0.000000 - 5 H 2.029034 1.163438 1.368643 2.282244 0.000000 - 6 H 2.806701 2.799508 1.087137 2.203390 1.868777 - 7 H 3.784258 3.071784 1.086803 2.210174 1.930237 - 8 H 4.017331 3.973994 2.140931 1.093799 3.244425 - 9 H 2.503258 2.755362 2.136018 1.088022 2.507453 - 10 H 3.584488 3.084213 2.146618 1.088549 2.598599 - 11 H 0.964710 1.866402 3.330287 3.871739 2.443062 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.818574 0.000000 - 8 H 2.605490 2.640571 0.000000 - 9 H 2.516932 3.086304 1.764592 0.000000 - 10 H 3.093473 2.517782 1.763502 1.766722 0.000000 - 11 H 3.045967 4.179104 4.740070 3.357522 4.428394 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.15D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.494585 -0.530599 0.330496 - 2 8 0 1.133927 0.432417 -0.608814 - 3 6 0 -1.080789 0.695706 0.362455 - 4 6 0 -1.557019 -0.609933 -0.190866 - 5 1 0 0.154014 0.900365 -0.191222 - 6 1 0 -0.788247 0.694968 1.409492 - 7 1 0 -1.632663 1.583915 0.066381 - 8 1 0 -2.505289 -0.899906 0.270757 - 9 1 0 -0.832207 -1.396238 0.009539 - 10 1 0 -1.714511 -0.550659 -1.266330 - 11 1 0 2.117656 -0.061618 0.898391 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0095650 3.8609947 3.5661489 - Leave Link 202 at Thu May 23 11:41:01 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 130.8985624997 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:41:01 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 9.59D-04 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:41:02 2019, MaxMem= 671088640 cpu: 4.1 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:41:02 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-11665.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999984 -0.005344 0.001462 -0.000720 Ang= -0.64 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.611862613605 - Leave Link 401 at Thu May 23 11:41:02 2019, MaxMem= 671088640 cpu: 10.7 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.673375249242 - DIIS: error= 6.45D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.673375249242 IErMin= 1 ErrMin= 6.45D-04 - ErrMax= 6.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-04 BMatP= 6.08D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.45D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.838 Goal= None Shift= 0.000 - Gap= 0.871 Goal= None Shift= 0.000 - RMSDP=5.21D-05 MaxDP=1.22D-03 OVMax= 4.57D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -230.673587832671 Delta-E= -0.000212583429 Rises=F Damp=F - DIIS: error= 1.43D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.673587832671 IErMin= 2 ErrMin= 1.43D-04 - ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-05 BMatP= 6.08D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 - Coeff-Com: -0.138D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.138D+00 0.114D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=1.68D-05 MaxDP=4.25D-04 DE=-2.13D-04 OVMax= 1.91D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.673599575458 Delta-E= -0.000011742787 Rises=F Damp=F - DIIS: error= 1.18D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.673599575458 IErMin= 3 ErrMin= 1.18D-04 - ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 2.77D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 - Coeff-Com: -0.955D-01 0.595D+00 0.501D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.954D-01 0.594D+00 0.501D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=5.78D-06 MaxDP=2.37D-04 DE=-1.17D-05 OVMax= 6.59D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -230.673603061963 Delta-E= -0.000003486504 Rises=F Damp=F - DIIS: error= 2.88D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.673603061963 IErMin= 4 ErrMin= 2.88D-05 - ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 2.03D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.106D-01-0.153D+00 0.162D+00 0.980D+00 - Coeff: 0.106D-01-0.153D+00 0.162D+00 0.980D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=3.41D-06 MaxDP=1.06D-04 DE=-3.49D-06 OVMax= 4.63D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.673603607780 Delta-E= -0.000000545817 Rises=F Damp=F - DIIS: error= 6.52D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.673603607780 IErMin= 5 ErrMin= 6.52D-06 - ErrMax= 6.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-08 BMatP= 1.63D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.759D-02-0.667D-01 0.895D-02 0.210D+00 0.840D+00 - Coeff: 0.759D-02-0.667D-01 0.895D-02 0.210D+00 0.840D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=8.10D-07 MaxDP=2.84D-05 DE=-5.46D-07 OVMax= 1.76D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.673603647245 Delta-E= -0.000000039465 Rises=F Damp=F - DIIS: error= 3.84D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.673603647245 IErMin= 6 ErrMin= 3.84D-06 - ErrMax= 3.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 6.59D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.483D-03 0.139D-01-0.217D-01-0.111D+00 0.905D-02 0.111D+01 - Coeff: -0.483D-03 0.139D-01-0.217D-01-0.111D+00 0.905D-02 0.111D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=6.04D-07 MaxDP=2.18D-05 DE=-3.95D-08 OVMax= 1.56D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.673603661995 Delta-E= -0.000000014750 Rises=F Damp=F - DIIS: error= 2.18D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.673603661995 IErMin= 7 ErrMin= 2.18D-06 - ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-09 BMatP= 1.15D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.141D-02 0.152D-01-0.778D-02-0.626D-01-0.171D+00 0.348D+00 - Coeff-Com: 0.879D+00 - Coeff: -0.141D-02 0.152D-01-0.778D-02-0.626D-01-0.171D+00 0.348D+00 - Coeff: 0.879D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=3.10D-07 MaxDP=1.27D-05 DE=-1.48D-08 OVMax= 8.66D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -230.673603666427 Delta-E= -0.000000004432 Rises=F Damp=F - DIIS: error= 1.21D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.673603666427 IErMin= 8 ErrMin= 1.21D-06 - ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-10 BMatP= 3.80D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.492D-03-0.759D-02 0.696D-02 0.460D-01 0.395D-01-0.390D+00 - Coeff-Com: -0.246D+00 0.155D+01 - Coeff: 0.492D-03-0.759D-02 0.696D-02 0.460D-01 0.395D-01-0.390D+00 - Coeff: -0.246D+00 0.155D+01 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=2.87D-07 MaxDP=1.23D-05 DE=-4.43D-09 OVMax= 8.62D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.673603668371 Delta-E= -0.000000001944 Rises=F Damp=F - DIIS: error= 4.83D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.673603668371 IErMin= 9 ErrMin= 4.83D-07 - ErrMax= 4.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 7.90D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.326D-03-0.406D-02 0.287D-02 0.190D-01 0.388D-01-0.140D+00 - Coeff-Com: -0.209D+00 0.359D+00 0.932D+00 - Coeff: 0.326D-03-0.406D-02 0.287D-02 0.190D-01 0.388D-01-0.140D+00 - Coeff: -0.209D+00 0.359D+00 0.932D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=8.55D-08 MaxDP=4.21D-06 DE=-1.94D-09 OVMax= 2.37D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.673603668576 Delta-E= -0.000000000205 Rises=F Damp=F - DIIS: error= 2.09D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.673603668576 IErMin=10 ErrMin= 2.09D-07 - ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-11 BMatP= 1.46D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.125D-04 0.537D-03-0.810D-03-0.553D-02 0.792D-02 0.504D-01 - Coeff-Com: -0.257D-01-0.284D+00 0.407D+00 0.850D+00 - Coeff: -0.125D-04 0.537D-03-0.810D-03-0.553D-02 0.792D-02 0.504D-01 - Coeff: -0.257D-01-0.284D+00 0.407D+00 0.850D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=3.88D-08 MaxDP=1.51D-06 DE=-2.05D-10 OVMax= 1.14D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.673603668612 Delta-E= -0.000000000035 Rises=F Damp=F - DIIS: error= 6.91D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.673603668612 IErMin=11 ErrMin= 6.91D-08 - ErrMax= 6.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-12 BMatP= 4.56D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.472D-04 0.728D-03-0.705D-03-0.451D-02-0.172D-02 0.358D-01 - Coeff-Com: 0.159D-01-0.144D+00 0.139D-01 0.293D+00 0.792D+00 - Coeff: -0.472D-04 0.728D-03-0.705D-03-0.451D-02-0.172D-02 0.358D-01 - Coeff: 0.159D-01-0.144D+00 0.139D-01 0.293D+00 0.792D+00 - Gap= 0.353 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=8.93D-09 MaxDP=4.15D-07 DE=-3.55D-11 OVMax= 2.22D-06 - - SCF Done: E(UM062X) = -230.673603669 A.U. after 11 cycles - NFock= 11 Conv=0.89D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 - = 0.000000000000E+00 - KE= 2.294663563112D+02 PE=-8.030931582454D+02 EE= 2.120546357659D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7598, after 0.7500 - Leave Link 502 at Thu May 23 11:41:16 2019, MaxMem= 671088640 cpu: 106.2 elap: 14.1 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:41:17 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:41:17 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:41:20 2019, MaxMem= 671088640 cpu: 60.4 elap: 3.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-2.58326335D-01 3.38392177D-01 6.57778718D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000072111 0.000020745 -0.000032549 - 2 8 0.003451340 -0.007050027 0.000388516 - 3 6 -0.004670146 -0.006598743 -0.003510505 - 4 6 -0.000003805 0.000029628 -0.000027414 - 5 1 0.001168918 0.013584336 0.003104511 - 6 1 0.000002339 0.000050073 -0.000006629 - 7 1 -0.000011533 0.000022667 -0.000042478 - 8 1 0.000006403 0.000024452 0.000015389 - 9 1 -0.000051043 -0.000030306 0.000052886 - 10 1 0.000006041 -0.000030426 0.000013727 - 11 1 0.000029376 -0.000022399 0.000044546 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013584336 RMS 0.003186175 - Leave Link 716 at Thu May 23 11:41:20 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.017172436 RMS 0.002912009 - Search for a local minimum. - Step number 53 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .56858D-04 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 39 43 42 44 46 - 47 48 49 50 51 - 52 53 - DE= -1.42D-05 DEPred=-1.02D-05 R= 1.39D+00 - TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 1.4142D-01 1.0002D-01 - Trust test= 1.39D+00 RLast= 3.33D-02 DXMaxT set to 1.00D-01 - ITU= 1 0 0 1 -1 -1 1 0 -1 1 -1 0 -1 -1 1 1 -1 0 0 -1 - ITU= 0 1 1 1 -1 1 0 1 1 0 1 0 -1 -1 0 0 -1 -1 1 0 - Eigenvalues --- 0.00043 0.00167 0.01257 0.02792 0.03893 - Eigenvalues --- 0.04787 0.05172 0.06352 0.10051 0.11917 - Eigenvalues --- 0.13310 0.15980 0.17039 0.18375 0.24231 - Eigenvalues --- 0.25020 0.31226 0.31745 0.33184 0.34279 - Eigenvalues --- 0.37023 0.43123 0.52086 0.570721000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 - RFO step: Lambda=-1.97640306D-06. - NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.42D-05 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.3122128662D-02 NUsed=10 OKEnD=T EnDIS=F - InvSVX: RCond= 1.55D-08 Info= 0 Equed=N FErr= 6.40D-11 BErr= 5.82D-17 - DIIS inversion failure, remove point 10. - InvSVX: RCond= 1.76D-08 Info= 0 Equed=N FErr= 5.39D-11 BErr= 7.77D-17 - DIIS inversion failure, remove point 9. - InvSVX: RCond= 1.08D-07 Info= 0 Equed=N FErr= 1.02D-11 BErr= 3.60D-17 - RFO-DIIS uses 8 points instead of 10 - DidBck=F Rises=F RFO-DIIS coefs: 0.86324 0.38762 -0.13473 -0.03879 -0.08750 - RFO-DIIS coefs: 0.06238 -0.08547 0.03326 0.00000 0.00000 - Iteration 1 RMS(Cart)= 0.00130775 RMS(Int)= 0.00000135 - Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000041 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.33D-03 DCOld= 1.00D+10 DXMaxT= 1.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.63193 0.00005 0.00005 0.00008 0.00012 2.63205 - R2 1.82304 0.00001 0.00006 -0.00005 0.00001 1.82305 - R3 2.19858 -0.00113 0.00000 0.00000 0.00000 2.19858 - R4 2.82680 0.00003 -0.00017 0.00016 -0.00001 2.82679 - R5 2.58636 0.00587 0.00000 0.00000 0.00000 2.58636 - R6 2.05439 -0.00000 0.00001 -0.00001 -0.00000 2.05439 - R7 2.05376 -0.00001 0.00000 -0.00005 -0.00004 2.05371 - R8 2.06698 -0.00001 -0.00005 0.00002 -0.00003 2.06695 - R9 2.05606 -0.00006 -0.00004 -0.00001 -0.00004 2.05602 - R10 2.05706 0.00002 0.00004 -0.00002 0.00003 2.05709 - A1 1.80095 -0.00004 0.00006 0.00002 0.00007 1.80102 - A2 1.82776 0.00010 -0.00022 -0.00012 -0.00034 1.82742 - A3 1.84222 0.00009 -0.00008 -0.00003 -0.00011 1.84211 - A4 2.02788 0.00003 -0.00004 0.00006 0.00002 2.02789 - A5 2.03857 -0.00006 0.00011 -0.00002 0.00010 2.03866 - A6 1.71827 -0.00003 0.00007 -0.00004 0.00003 1.71830 - A7 1.79848 -0.00004 0.00002 -0.00016 -0.00014 1.79834 - A8 1.98185 0.00002 -0.00008 0.00012 0.00004 1.98190 - A9 1.92974 0.00000 0.00002 0.00004 0.00006 1.92980 - A10 1.92897 0.00007 -0.00009 0.00008 -0.00001 1.92896 - A11 1.94334 -0.00003 0.00002 -0.00008 -0.00006 1.94328 - A12 1.88411 -0.00003 0.00005 -0.00001 0.00004 1.88415 - A13 1.88175 0.00000 0.00006 0.00000 0.00006 1.88182 - A14 1.89411 -0.00002 -0.00006 -0.00003 -0.00009 1.89402 - A15 2.57727 0.01717 0.00000 0.00000 0.00000 2.57727 - D1 -1.65499 -0.00003 -0.00077 -0.00005 -0.00082 -1.65581 - D2 -0.80821 -0.00024 -0.00444 0.00002 -0.00442 -0.81263 - D3 3.05190 0.00003 -0.00060 0.00009 -0.00051 3.05139 - D4 0.96678 0.00002 -0.00061 0.00002 -0.00059 0.96619 - D5 -1.13979 0.00002 -0.00049 0.00006 -0.00042 -1.14022 - D6 1.16922 -0.00000 -0.00061 0.00013 -0.00048 1.16874 - D7 -0.91590 -0.00001 -0.00063 0.00006 -0.00056 -0.91646 - D8 -3.02247 -0.00002 -0.00051 0.00011 -0.00040 -3.02287 - D9 -1.24561 0.00001 -0.00057 -0.00013 -0.00070 -1.24631 - D10 2.95246 -0.00000 -0.00059 -0.00020 -0.00079 2.95167 - D11 0.84588 -0.00000 -0.00046 -0.00016 -0.00062 0.84526 - D12 -0.53896 -0.00010 0.00517 -0.00005 0.00513 -0.53383 - D13 1.56061 -0.00005 0.00513 -0.00001 0.00512 1.56573 - D14 -2.68604 -0.00005 0.00508 0.00006 0.00514 -2.68091 - Item Value Threshold Converged? - Maximum Force 0.000241 0.002500 YES - RMS Force 0.000057 0.001667 YES - Maximum Displacement 0.003333 0.010000 YES - RMS Displacement 0.001308 0.006667 YES - Predicted change in Energy=-2.016111D-08 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3928 -DE/DX = 0.0001 ! - ! R2 R(1,11) 0.9647 -DE/DX = 0.0 ! - ! R3 R(2,5) 1.1634 -DE/DX = -0.0011 ! - ! R4 R(3,4) 1.4959 -DE/DX = 0.0 ! - ! R5 R(3,5) 1.3686 -DE/DX = 0.0059 ! - ! R6 R(3,6) 1.0871 -DE/DX = 0.0 ! - ! R7 R(3,7) 1.0868 -DE/DX = 0.0 ! - ! R8 R(4,8) 1.0938 -DE/DX = 0.0 ! - ! R9 R(4,9) 1.088 -DE/DX = -0.0001 ! - ! R10 R(4,10) 1.0885 -DE/DX = 0.0 ! - ! A1 A(2,1,11) 103.1866 -DE/DX = 0.0 ! - ! A2 A(1,2,5) 104.7227 -DE/DX = 0.0001 ! - ! A3 A(4,3,5) 105.5516 -DE/DX = 0.0001 ! - ! A4 A(4,3,6) 116.1888 -DE/DX = 0.0 ! - ! A5 A(4,3,7) 116.8014 -DE/DX = -0.0001 ! - ! A6 A(5,3,6) 98.4499 -DE/DX = 0.0 ! - ! A7 A(5,3,7) 103.0452 -DE/DX = 0.0 ! - ! A8 A(6,3,7) 113.5517 -DE/DX = 0.0 ! - ! A9 A(3,4,8) 110.5659 -DE/DX = 0.0 ! - ! A10 A(3,4,9) 110.522 -DE/DX = 0.0001 ! - ! A11 A(3,4,10) 111.3451 -DE/DX = 0.0 ! - ! A12 A(8,4,9) 107.9517 -DE/DX = 0.0 ! - ! A13 A(8,4,10) 107.8164 -DE/DX = 0.0 ! - ! A14 A(9,4,10) 108.5247 -DE/DX = 0.0 ! - ! A15 A(2,5,3) 147.6666 -DE/DX = 0.0172 ! - ! D1 D(11,1,2,5) -94.8238 -DE/DX = 0.0 ! - ! D2 D(1,2,5,3) -46.307 -DE/DX = -0.0002 ! - ! D3 D(5,3,4,8) 174.8608 -DE/DX = 0.0 ! - ! D4 D(5,3,4,9) 55.3923 -DE/DX = 0.0 ! - ! D5 D(5,3,4,10) -65.3054 -DE/DX = 0.0 ! - ! D6 D(6,3,4,8) 66.9915 -DE/DX = 0.0 ! - ! D7 D(6,3,4,9) -52.4771 -DE/DX = 0.0 ! - ! D8 D(6,3,4,10) -173.1747 -DE/DX = 0.0 ! - ! D9 D(7,3,4,8) -71.3682 -DE/DX = 0.0 ! - ! D10 D(7,3,4,9) 169.1632 -DE/DX = 0.0 ! - ! D11 D(7,3,4,10) 48.4656 -DE/DX = 0.0 ! - ! D12 D(4,3,5,2) -30.8801 -DE/DX = -0.0001 ! - ! D13 D(6,3,5,2) 89.4162 -DE/DX = 0.0 ! - ! D14 D(7,3,5,2) -153.8989 -DE/DX = -0.0001 ! - -------------------------------------------------------------------------------- - Lowest energy point so far. Saving SCF results. - Largest change from initial coordinates is atom 9 0.957 Angstoms. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:41:20 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.786415 1.019440 -0.064353 - 2 8 0 1.638652 -0.103415 0.746289 - 3 6 0 -0.422958 -0.759658 -0.365810 - 4 6 0 -1.210154 0.326180 0.296709 - 5 1 0 0.809463 -0.734567 0.228909 - 6 1 0 -0.110262 -0.569352 -1.389466 - 7 1 0 -0.756465 -1.780022 -0.196189 - 8 1 0 -2.187076 0.439384 -0.182044 - 9 1 0 -0.687178 1.277227 0.220583 - 10 1 0 -1.378607 0.107438 1.349663 - 11 1 0 2.518270 0.777346 -0.644390 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.392759 0.000000 - 3 C 2.852612 2.432623 0.000000 - 4 C 3.096837 2.915882 1.495879 0.000000 - 5 H 2.029034 1.163438 1.368643 2.282244 0.000000 - 6 H 2.806701 2.799508 1.087137 2.203390 1.868777 - 7 H 3.784258 3.071784 1.086803 2.210174 1.930237 - 8 H 4.017331 3.973994 2.140931 1.093799 3.244425 - 9 H 2.503258 2.755362 2.136018 1.088022 2.507453 - 10 H 3.584488 3.084213 2.146618 1.088549 2.598599 - 11 H 0.964710 1.866402 3.330287 3.871739 2.443062 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.818574 0.000000 - 8 H 2.605490 2.640571 0.000000 - 9 H 2.516932 3.086304 1.764592 0.000000 - 10 H 3.093473 2.517782 1.763502 1.766722 0.000000 - 11 H 3.045967 4.179104 4.740070 3.357522 4.428394 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 9.87D-16 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.494585 -0.530599 0.330496 - 2 8 0 1.133927 0.432417 -0.608814 - 3 6 0 -1.080789 0.695706 0.362455 - 4 6 0 -1.557019 -0.609933 -0.190866 - 5 1 0 0.154014 0.900365 -0.191222 - 6 1 0 -0.788247 0.694968 1.409492 - 7 1 0 -1.632663 1.583915 0.066381 - 8 1 0 -2.505289 -0.899906 0.270757 - 9 1 0 -0.832207 -1.396238 0.009539 - 10 1 0 -1.714511 -0.550659 -1.266330 - 11 1 0 2.117656 -0.061618 0.898391 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0095650 3.8609947 3.5661489 - Leave Link 202 at Thu May 23 11:41:20 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -19.68569 -19.68221 -10.55625 -10.53088 -1.26536 - Alpha occ. eigenvalues -- -0.98993 -0.86785 -0.71494 -0.61891 -0.58857 - Alpha occ. eigenvalues -- -0.53088 -0.51691 -0.48149 -0.45483 -0.42258 - Alpha occ. eigenvalues -- -0.39704 -0.37422 -0.29080 - Alpha virt. eigenvalues -- 0.06257 0.08454 0.10972 0.13098 0.13315 - Alpha virt. eigenvalues -- 0.15316 0.17485 0.21178 0.25823 0.29079 - Alpha virt. eigenvalues -- 0.29707 0.30383 0.31588 0.36584 0.43869 - Alpha virt. eigenvalues -- 0.46062 0.46579 0.48461 0.49515 0.50812 - Alpha virt. eigenvalues -- 0.51901 0.52378 0.54245 0.57092 0.59946 - Alpha virt. eigenvalues -- 0.62962 0.64810 0.67513 0.69260 0.70756 - Alpha virt. eigenvalues -- 0.73637 0.77400 0.80175 0.85562 0.86398 - Alpha virt. eigenvalues -- 0.90048 0.92220 0.95928 0.97861 1.02857 - Alpha virt. eigenvalues -- 1.06702 1.07526 1.09342 1.09866 1.11675 - Alpha virt. eigenvalues -- 1.14823 1.16617 1.18660 1.21014 1.25400 - Alpha virt. eigenvalues -- 1.28718 1.30737 1.33004 1.35535 1.36607 - Alpha virt. eigenvalues -- 1.42502 1.44117 1.48174 1.48498 1.53239 - Alpha virt. eigenvalues -- 1.55981 1.56296 1.61614 1.66291 1.70481 - Alpha virt. eigenvalues -- 1.76624 1.92356 1.94306 2.04586 2.09385 - Alpha virt. eigenvalues -- 2.16753 2.18493 2.22740 2.27083 2.30821 - Alpha virt. eigenvalues -- 2.34765 2.39184 2.42906 2.44423 2.53197 - Alpha virt. eigenvalues -- 2.56321 2.57612 2.61250 2.65295 2.71618 - Alpha virt. eigenvalues -- 2.74204 2.77954 2.83057 2.86821 2.88240 - Alpha virt. eigenvalues -- 2.92272 2.96245 2.98397 3.01709 3.04676 - Alpha virt. eigenvalues -- 3.05768 3.06680 3.08349 3.12311 3.14676 - Alpha virt. eigenvalues -- 3.19112 3.24079 3.25222 3.26606 3.30697 - Alpha virt. eigenvalues -- 3.31907 3.36169 3.37698 3.41244 3.43274 - Alpha virt. eigenvalues -- 3.44006 3.46236 3.49559 3.50079 3.51011 - Alpha virt. eigenvalues -- 3.57001 3.58237 3.68608 3.69061 3.71146 - Alpha virt. eigenvalues -- 3.74413 3.76937 3.78459 3.79255 3.80120 - Alpha virt. eigenvalues -- 3.81431 3.86387 3.89337 3.93010 3.94063 - Alpha virt. eigenvalues -- 3.95648 3.98808 4.01880 4.03748 4.05502 - Alpha virt. eigenvalues -- 4.07909 4.08317 4.10963 4.15311 4.18675 - Alpha virt. eigenvalues -- 4.19851 4.24716 4.26053 4.26882 4.35636 - Alpha virt. eigenvalues -- 4.40469 4.46081 4.47554 4.49511 4.59721 - Alpha virt. eigenvalues -- 4.70054 4.74668 4.75455 4.78590 4.80428 - Alpha virt. eigenvalues -- 4.85295 4.88363 4.89964 5.00674 5.02910 - Alpha virt. eigenvalues -- 5.06204 5.09625 5.13061 5.16051 5.17866 - Alpha virt. eigenvalues -- 5.20029 5.23189 5.28871 5.30060 5.32016 - Alpha virt. eigenvalues -- 5.41473 5.42552 5.48231 5.57738 5.73455 - Alpha virt. eigenvalues -- 5.79181 5.79996 5.83468 5.95258 6.08433 - Alpha virt. eigenvalues -- 6.18715 6.34095 6.36426 6.39349 6.47141 - Alpha virt. eigenvalues -- 6.54858 6.59371 6.61551 6.70116 6.71168 - Alpha virt. eigenvalues -- 6.86152 6.89700 7.15617 7.18737 7.45192 - Alpha virt. eigenvalues -- 7.60379 9.89488 11.25658 12.21430 13.47482 - Beta occ. eigenvalues -- -19.68459 -19.67319 -10.55074 -10.53120 -1.25011 - Beta occ. eigenvalues -- -0.96746 -0.85338 -0.69849 -0.60688 -0.55499 - Beta occ. eigenvalues -- -0.52197 -0.49930 -0.46501 -0.44624 -0.41855 - Beta occ. eigenvalues -- -0.36278 -0.36001 - Beta virt. eigenvalues -- -0.07039 0.06340 0.08339 0.10924 0.13177 - Beta virt. eigenvalues -- 0.13757 0.15425 0.17521 0.21664 0.26425 - Beta virt. eigenvalues -- 0.29103 0.29682 0.30435 0.31926 0.36936 - Beta virt. eigenvalues -- 0.44098 0.46955 0.47102 0.49657 0.50209 - Beta virt. eigenvalues -- 0.51616 0.52531 0.53031 0.54715 0.57590 - Beta virt. eigenvalues -- 0.60570 0.63357 0.64962 0.67745 0.69568 - Beta virt. eigenvalues -- 0.71062 0.73836 0.77481 0.80251 0.85692 - Beta virt. eigenvalues -- 0.86636 0.90128 0.92438 0.95985 0.98078 - Beta virt. eigenvalues -- 1.03558 1.06941 1.07779 1.09256 1.10286 - Beta virt. eigenvalues -- 1.12201 1.14883 1.17083 1.19065 1.21567 - Beta virt. eigenvalues -- 1.25717 1.29001 1.31311 1.33274 1.35691 - Beta virt. eigenvalues -- 1.37289 1.42832 1.44227 1.48546 1.48818 - Beta virt. eigenvalues -- 1.53530 1.56518 1.57534 1.62182 1.67109 - Beta virt. eigenvalues -- 1.71432 1.77285 1.92740 1.95359 2.04806 - Beta virt. eigenvalues -- 2.10586 2.17233 2.18643 2.23482 2.27905 - Beta virt. eigenvalues -- 2.31235 2.35354 2.40248 2.43449 2.44825 - Beta virt. eigenvalues -- 2.55131 2.57482 2.57944 2.62314 2.66489 - Beta virt. eigenvalues -- 2.73181 2.75372 2.78950 2.84616 2.87084 - Beta virt. eigenvalues -- 2.89416 2.92730 2.98228 3.00712 3.02227 - Beta virt. eigenvalues -- 3.05852 3.07471 3.08039 3.09446 3.15013 - Beta virt. eigenvalues -- 3.16093 3.20942 3.24327 3.26848 3.27578 - Beta virt. eigenvalues -- 3.30890 3.32330 3.36590 3.38674 3.41374 - Beta virt. eigenvalues -- 3.43574 3.44630 3.47195 3.50437 3.50584 - Beta virt. eigenvalues -- 3.51513 3.57409 3.59025 3.68790 3.69427 - Beta virt. eigenvalues -- 3.71865 3.74639 3.77283 3.79210 3.79536 - Beta virt. eigenvalues -- 3.80646 3.81645 3.86599 3.89674 3.93369 - Beta virt. eigenvalues -- 3.94190 3.96465 3.99261 4.02649 4.03982 - Beta virt. eigenvalues -- 4.05739 4.08619 4.08969 4.11647 4.15885 - Beta virt. eigenvalues -- 4.19135 4.19871 4.25184 4.27050 4.27861 - Beta virt. eigenvalues -- 4.36858 4.40914 4.47107 4.49490 4.50494 - Beta virt. eigenvalues -- 4.60474 4.71072 4.75373 4.77826 4.78990 - Beta virt. eigenvalues -- 4.80804 4.86341 4.89056 4.91185 5.01669 - Beta virt. eigenvalues -- 5.04344 5.06704 5.10804 5.13617 5.16831 - Beta virt. eigenvalues -- 5.19050 5.21297 5.24210 5.29291 5.30237 - Beta virt. eigenvalues -- 5.34104 5.43798 5.44400 5.51692 5.58233 - Beta virt. eigenvalues -- 5.76662 5.79717 5.79980 5.85681 5.95602 - Beta virt. eigenvalues -- 6.09845 6.20106 6.34568 6.36984 6.39585 - Beta virt. eigenvalues -- 6.47866 6.56337 6.60740 6.62736 6.71395 - Beta virt. eigenvalues -- 6.72053 6.86524 6.90956 7.15640 7.19612 - Beta virt. eigenvalues -- 7.45606 7.60504 9.90240 11.25805 12.22710 - Beta virt. eigenvalues -- 13.47717 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 7.903196 0.055321 0.009771 -0.021161 -0.032450 0.005470 - 2 O 0.055321 8.096591 -0.100774 0.017234 0.201755 -0.001264 - 3 C 0.009771 -0.100774 5.279935 0.285723 0.229300 0.386377 - 4 C -0.021161 0.017234 0.285723 4.939863 -0.020574 -0.042107 - 5 H -0.032450 0.201755 0.229300 -0.020574 0.411762 -0.017454 - 6 H 0.005470 -0.001264 0.386377 -0.042107 -0.017454 0.555988 - 7 H 0.001388 0.000104 0.383739 -0.034662 -0.008374 -0.029488 - 8 H -0.000359 0.000703 -0.038394 0.392923 0.002473 -0.002547 - 9 H 0.019427 -0.008392 -0.037474 0.397911 -0.001230 -0.004983 - 10 H -0.000343 0.002273 -0.037048 0.400812 -0.003002 0.006377 - 11 H 0.308466 -0.030095 -0.003062 0.001732 -0.003155 0.001459 - 7 8 9 10 11 - 1 O 0.001388 -0.000359 0.019427 -0.000343 0.308466 - 2 O 0.000104 0.000703 -0.008392 0.002273 -0.030095 - 3 C 0.383739 -0.038394 -0.037474 -0.037048 -0.003062 - 4 C -0.034662 0.392923 0.397911 0.400812 0.001732 - 5 H -0.008374 0.002473 -0.001230 -0.003002 -0.003155 - 6 H -0.029488 -0.002547 -0.004983 0.006377 0.001459 - 7 H 0.559827 -0.004064 0.006756 -0.004953 -0.000054 - 8 H -0.004064 0.604632 -0.036332 -0.032756 0.000028 - 9 H 0.006756 -0.036332 0.557616 -0.030694 -0.001282 - 10 H -0.004953 -0.032756 -0.030694 0.575692 0.000039 - 11 H -0.000054 0.000028 -0.001282 0.000039 0.456826 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 O 0.048315 -0.037923 0.018316 -0.002607 0.008901 -0.002160 - 2 O -0.037923 0.531619 -0.113020 0.011506 -0.037949 0.004215 - 3 C 0.018316 -0.113020 0.793773 -0.048253 0.067940 -0.007037 - 4 C -0.002607 0.011506 -0.048253 -0.030092 -0.002556 0.004176 - 5 H 0.008901 -0.037949 0.067940 -0.002556 -0.060277 0.001450 - 6 H -0.002160 0.004215 -0.007037 0.004176 0.001450 -0.034313 - 7 H -0.000308 0.002398 -0.003241 0.003582 0.000605 0.004204 - 8 H 0.000365 -0.001096 -0.017236 0.012706 0.000616 -0.001642 - 9 H -0.001466 0.002373 -0.005725 0.005284 -0.000361 0.000703 - 10 H -0.000201 0.001252 -0.005252 0.004219 -0.000381 0.000011 - 11 H 0.000583 -0.001146 -0.000096 -0.000061 0.000463 -0.000151 - 7 8 9 10 11 - 1 O -0.000308 0.000365 -0.001466 -0.000201 0.000583 - 2 O 0.002398 -0.001096 0.002373 0.001252 -0.001146 - 3 C -0.003241 -0.017236 -0.005725 -0.005252 -0.000096 - 4 C 0.003582 0.012706 0.005284 0.004219 -0.000061 - 5 H 0.000605 0.000616 -0.000361 -0.000381 0.000463 - 6 H 0.004204 -0.001642 0.000703 0.000011 -0.000151 - 7 H -0.036397 -0.001482 -0.000001 0.000817 -0.000006 - 8 H -0.001482 0.053078 -0.004421 -0.004222 0.000001 - 9 H -0.000001 -0.004421 0.010871 0.001147 -0.000003 - 10 H 0.000817 -0.004222 0.001147 0.008667 -0.000005 - 11 H -0.000006 0.000001 -0.000003 -0.000005 -0.000896 - Mulliken charges and spin densities: - 1 2 - 1 O -0.248727 0.031815 - 2 O -0.233455 0.362230 - 3 C -0.358092 0.680170 - 4 C -0.317694 -0.042096 - 5 H 0.240949 -0.021550 - 6 H 0.142171 -0.030543 - 7 H 0.129780 -0.029829 - 8 H 0.113693 0.036666 - 9 H 0.138678 0.008401 - 10 H 0.123601 0.006053 - 11 H 0.269097 -0.001316 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 O 0.020370 0.030499 - 2 O 0.007493 0.340680 - 3 C -0.086141 0.619798 - 4 C 0.058278 0.009023 - Electronic spatial extent (au): = 386.3094 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.6566 Y= 0.8601 Z= 1.6719 Tot= 1.9915 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -23.2318 YY= -26.5657 ZZ= -25.3831 - XY= 0.4710 XZ= 3.7493 YZ= 0.4749 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.8284 YY= -1.5055 ZZ= -0.3229 - XY= 0.4710 XZ= 3.7493 YZ= 0.4749 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 19.7030 YYY= 0.6673 ZZZ= 1.7087 XYY= 1.5347 - XXY= 0.9291 XXZ= 7.4049 XZZ= 5.8563 YZZ= -0.0608 - YYZ= -0.4532 XYZ= 1.2383 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -297.6988 YYYY= -98.0594 ZZZZ= -61.0415 XXXY= 1.7568 - XXXZ= 17.3414 YYYX= -3.5640 YYYZ= -3.0872 ZZZX= 6.7189 - ZZZY= -1.2751 XXYY= -72.4470 XXZZ= -58.8129 YYZZ= -27.6110 - XXYZ= -0.7961 YYXZ= 1.0513 ZZXY= -0.4431 - N-N= 1.308985624997D+02 E-N=-8.030931553242D+02 KE= 2.294663563112D+02 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 O(17) 0.00138 -0.83674 -0.29857 -0.27911 - 2 O(17) 0.10348 -62.73003 -22.38363 -20.92449 - 3 C(13) 0.17860 200.78045 71.64346 66.97315 - 4 C(13) -0.01710 -19.22199 -6.85888 -6.41176 - 5 H(1) -0.02948 -131.76331 -47.01643 -43.95151 - 6 H(1) -0.00622 -27.78560 -9.91459 -9.26828 - 7 H(1) -0.00480 -21.45453 -7.65551 -7.15646 - 8 H(1) 0.01940 86.69441 30.93472 28.91814 - 9 H(1) 0.00431 19.27549 6.87797 6.42961 - 10 H(1) 0.00296 13.25089 4.72825 4.42002 - 11 H(1) -0.00065 -2.88393 -1.02906 -0.96197 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.184398 -0.094587 -0.089812 - 2 Atom 0.991902 -0.774005 -0.217897 - 3 Atom 0.479643 -0.360155 -0.119488 - 4 Atom 0.015802 -0.003765 -0.012037 - 5 Atom 0.160212 -0.088742 -0.071470 - 6 Atom -0.001732 -0.047898 0.049629 - 7 Atom 0.004382 0.022546 -0.026927 - 8 Atom 0.004700 0.001587 -0.006287 - 9 Atom -0.004937 0.013085 -0.008148 - 10 Atom -0.000535 -0.001713 0.002248 - 11 Atom 0.004507 -0.008939 0.004432 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom -0.127183 -0.132242 0.100628 - 2 Atom -0.506783 -1.145859 0.292996 - 3 Atom 0.102116 -0.463112 -0.058537 - 4 Atom 0.014744 -0.007674 0.000336 - 5 Atom -0.046343 -0.114286 0.016043 - 6 Atom 0.001949 0.013856 -0.002227 - 7 Atom -0.034211 -0.003099 -0.030583 - 8 Atom 0.009291 -0.002854 0.000848 - 9 Atom 0.002116 -0.001413 0.000843 - 10 Atom 0.005033 0.006070 0.008326 - 11 Atom -0.002793 0.013006 0.001665 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.1929 13.956 4.980 4.655 -0.0067 0.7112 -0.7030 - 1 O(17) Bbb -0.1070 7.745 2.764 2.583 0.5327 0.5975 0.5994 - Bcc 0.2999 -21.701 -7.743 -7.239 0.8463 -0.3705 -0.3828 - - Baa -0.9181 66.430 23.704 22.159 0.5105 0.6493 0.5637 - 2 O(17) Bbb -0.8970 64.905 23.160 21.650 -0.2022 0.7278 -0.6552 - Bcc 1.8150 -131.335 -46.864 -43.809 0.8358 -0.2205 -0.5029 - - Baa -0.3748 -50.288 -17.944 -16.774 0.2241 0.7792 0.5853 - 3 C(13) Bbb -0.3694 -49.572 -17.689 -16.536 0.4325 -0.6177 0.6568 - Bcc 0.7442 99.861 35.633 33.310 0.8733 0.1060 -0.4755 - - Baa -0.0164 -2.200 -0.785 -0.734 0.4107 -0.4999 0.7625 - 4 C(13) Bbb -0.0085 -1.143 -0.408 -0.381 -0.2530 0.7410 0.6221 - Bcc 0.0249 3.342 1.193 1.115 0.8760 0.4484 -0.1779 - - Baa -0.1187 -63.328 -22.597 -21.124 0.3935 0.1207 0.9114 - 5 H(1) Bbb -0.0963 -51.382 -18.334 -17.139 0.1000 0.9798 -0.1729 - Bcc 0.2150 114.710 40.931 38.263 0.9139 -0.1592 -0.3735 - - Baa -0.0481 -25.645 -9.151 -8.554 -0.0510 0.9983 0.0300 - 6 H(1) Bbb -0.0051 -2.717 -0.970 -0.906 0.9684 0.0567 -0.2429 - Bcc 0.0532 28.362 10.120 9.461 0.2442 -0.0167 0.9696 - - Baa -0.0487 -25.979 -9.270 -8.666 0.3751 0.5119 0.7728 - 7 H(1) Bbb -0.0067 -3.572 -1.275 -1.192 0.7653 0.2994 -0.5698 - Bcc 0.0554 29.551 10.545 9.857 -0.5231 0.8052 -0.2795 - - Baa -0.0088 -4.714 -1.682 -1.573 0.4916 -0.4964 0.7155 - 8 H(1) Bbb -0.0039 -2.065 -0.737 -0.689 -0.4111 0.5921 0.6931 - Bcc 0.0127 6.779 2.419 2.261 0.7677 0.6349 -0.0870 - - Baa -0.0088 -4.691 -1.674 -1.565 0.3779 -0.0721 0.9230 - 9 H(1) Bbb -0.0046 -2.433 -0.868 -0.811 0.9190 -0.0919 -0.3834 - Bcc 0.0134 7.124 2.542 2.376 0.1125 0.9932 0.0316 - - Baa -0.0083 -4.428 -1.580 -1.477 -0.0451 0.7966 -0.6029 - 10 H(1) Bbb -0.0050 -2.676 -0.955 -0.892 0.8679 -0.2677 -0.4185 - Bcc 0.0133 7.103 2.535 2.369 0.4947 0.5421 0.6792 - - Baa -0.0119 -6.353 -2.267 -2.119 0.4962 0.7303 -0.4695 - 11 H(1) Bbb -0.0056 -2.984 -1.065 -0.995 -0.4991 0.6824 0.5341 - Bcc 0.0175 9.337 3.332 3.114 0.7104 -0.0307 0.7031 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu May 23 11:41:21 2019, MaxMem= 671088640 cpu: 7.8 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l9999.exe) - 1\1\GINC-C0140\FOpt\UM062X\CC-pVTZ\C2H7O2(2)\HARMS.N\23-May-2019\0\\#p - m062x/cc-pVTZ Opt=(ModRedun,Loose,maxcycles=900) Int(Grid=SG1) scf=(m - axcycle=900)\\Gaussian input prepared by ASE\\0,2\O,1.7864150361,1.019 - 4397248,-0.0643532567\O,1.6386515023,-0.1034149939,0.7462886007\C,-0.4 - 22958324,-0.759658412,-0.3658099922\C,-1.2101540735,0.3261799161,0.296 - 708649\H,0.8094633038,-0.7345673874,0.2289089261\H,-0.1102620502,-0.56 - 93521973,-1.3894663164\H,-0.7564650476,-1.780022196,-0.1961885933\H,-2 - .1870762605,0.4393843253,-0.1820436695\H,-0.6871775188,1.2772274917,0. - 2205825674\H,-1.3786068253,0.1074381382,1.3496634599\H,2.5182702577,0. - 7773455904,-0.6443903751\\Version=EM64L-G16RevA.03\State=2-A\HF=-230.6 - 736037\S2=0.759836\S2-1=0.\S2A=0.750048\RMSD=8.932e-09\RMSF=3.186e-03\ - Dipole=-0.1525613,-0.3104257,-0.7030473\Quadrupole=1.5335053,-1.059419 - 4,-0.4740858,0.5857224,-2.6931192,-0.3887857\PG=C01 [X(C2H7O2)]\\@ - - - SI MONUMENTUM REQUIRIS, CIRCUMSPICE - -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE - Job cpu time: 0 days 3 hours 10 minutes 49.9 seconds. - Elapsed time: 0 days 0 hours 20 minutes 9.1 seconds. - File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 32 Scr= 32 - Normal termination of Gaussian 16 at Thu May 23 11:41:21 2019. diff --git a/test/bin/log-files/CC+[O]O_[CH2]C+OO_reverse_0.log b/test/bin/log-files/CC+[O]O_[CH2]C+OO_reverse_0.log deleted file mode 100644 index f655e81a..00000000 --- a/test/bin/log-files/CC+[O]O_[CH2]C+OO_reverse_0.log +++ /dev/null @@ -1,88650 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /shared/centos7/gaussian/g16/l1.exe "/scratch/harms.n/gauss_scrdir/Gau-36433.inp" -scrdir="/scratch/harms.n/gauss_scrdir/" - Entering Link 1 = /shared/centos7/gaussian/g16/l1.exe PID= 36434. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, - Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision A.03, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. - - ****************************************** - Gaussian 16: EM64L-G16RevA.03 25-Dec-2016 - 23-May-2019 - ****************************************** - %nprocshared=20 - Will use up to 20 processors via shared memory. - %mem=5GB - ---------------------------------------------------------------------- - #p m062x/cc-pVTZ opt=(ts,calcfc,noeigentest,maxcycles=900) freq scf=(m - axcycle=900) IOP(7/33=1,2/16=3) - ---------------------------------------------------------------------- - 1/5=1,6=900,10=4,11=1,18=20,26=3,38=1/1,3; - 2/9=110,12=2,16=3,17=6,18=5,40=1/2; - 3/5=16,6=1,11=2,25=1,30=1,71=2,74=-55,140=1/1,2,3; - 4//1; - 5/5=2,7=900,38=5/2; - 8/6=4,10=90,11=11/1; - 11/6=1,8=1,9=11,15=111,16=1/1,2,10; - 10/6=1,13=1/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/10=1,18=20,25=1,33=1/1,2,3,16; - 1/5=1,6=900,10=4,11=1,18=20,26=3/3(2); - 2/9=110,16=3/2; - 99//99; - 2/9=110,16=3/2; - 3/5=16,6=1,11=2,25=1,30=1,71=1,74=-55/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=900,38=5/2; - 7/33=1/1,2,3,16; - 1/5=1,6=900,11=1,18=20,26=3/3(-5); - 2/9=110,16=3/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Thu May 23 13:31:31 2019, MaxMem= 671088640 cpu: 26.5 elap: 1.4 - (Enter /shared/centos7/gaussian/g16/l101.exe) - ------------------------------ - Gaussian input prepared by ASE - ------------------------------ - Symbolic Z-matrix: - Charge = 0 Multiplicity = 2 - O 1.72352 -0.44222 -0.40975 - O 2.06122 0.66893 0.19065 - C -2.38686 0.24985 -0.32252 - C -1.21047 -0.29212 0.48975 - H -3.31055 -0.28482 -0.0948 - H -2.20613 0.15597 -1.39228 - H -2.55741 1.30347 -0.10488 - H -1.00683 -1.33699 0.25314 - H -1.37603 -0.19526 1.55881 - H 1.93994 -1.21383 0.13415 - H -0.17703 0.01145 0.39528 - - Add virtual bond connecting atoms H11 and O1 Dist= 3.99D+00. - Add atom 1 valence 3 ND= 2 dihedral 2 1 10 11 - ITRead= 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 11 NQM= 11 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 16 12 12 1 1 1 1 1 1 - AtmWgt= 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 0 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 11 - IAtWgt= 1 - AtmWgt= 1.0078250 - NucSpn= 1 - AtZEff= -0.0000000 - NQMom= 0.0000000 - NMagM= 2.7928460 - AtZNuc= 1.0000000 - Leave Link 101 at Thu May 23 13:31:31 2019, MaxMem= 671088640 cpu: 6.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3074 calculate D2E/DX2 analytically ! - ! R2 R(1,10) 0.9685 calculate D2E/DX2 analytically ! - ! R3 R(1,11) 2.1133 calculate D2E/DX2 analytically ! - ! R4 R(3,4) 1.5289 calculate D2E/DX2 analytically ! - ! R5 R(3,5) 1.0913 calculate D2E/DX2 analytically ! - ! R6 R(3,6) 1.089 calculate D2E/DX2 analytically ! - ! R7 R(3,7) 1.0893 calculate D2E/DX2 analytically ! - ! R8 R(4,8) 1.0905 calculate D2E/DX2 analytically ! - ! R9 R(4,9) 1.0861 calculate D2E/DX2 analytically ! - ! R10 R(4,11) 1.0812 calculate D2E/DX2 analytically ! - ! A1 A(2,1,10) 111.1923 calculate D2E/DX2 analytically ! - ! A2 A(2,1,11) 82.8135 calculate D2E/DX2 analytically ! - ! A3 A(10,1,11) 99.0946 calculate D2E/DX2 analytically ! - ! A4 A(4,3,5) 111.5152 calculate D2E/DX2 analytically ! - ! A5 A(4,3,6) 111.325 calculate D2E/DX2 analytically ! - ! A6 A(4,3,7) 110.9288 calculate D2E/DX2 analytically ! - ! A7 A(5,3,6) 107.651 calculate D2E/DX2 analytically ! - ! A8 A(5,3,7) 107.4379 calculate D2E/DX2 analytically ! - ! A9 A(6,3,7) 107.7964 calculate D2E/DX2 analytically ! - ! A10 A(3,4,8) 111.5968 calculate D2E/DX2 analytically ! - ! A11 A(3,4,9) 111.9643 calculate D2E/DX2 analytically ! - ! A12 A(3,4,11) 126.1211 calculate D2E/DX2 analytically ! - ! A13 A(8,4,9) 109.1152 calculate D2E/DX2 analytically ! - ! A14 A(8,4,11) 94.1048 calculate D2E/DX2 analytically ! - ! A15 A(9,4,11) 101.9263 calculate D2E/DX2 analytically ! - ! A16 A(1,11,4) 146.3649 calculate D2E/DX2 analytically ! - ! D1 D(2,1,10,11) 85.7668 calculate D2E/DX2 analytically ! - ! D2 D(2,1,11,4) 179.9992 calculate D2E/DX2 analytically ! - ! D3 D(10,1,11,4) -69.5859 calculate D2E/DX2 analytically ! - ! D4 D(5,3,4,8) 62.375 calculate D2E/DX2 analytically ! - ! D5 D(5,3,4,9) -60.2686 calculate D2E/DX2 analytically ! - ! D6 D(5,3,4,11) 174.9691 calculate D2E/DX2 analytically ! - ! D7 D(6,3,4,8) -57.8754 calculate D2E/DX2 analytically ! - ! D8 D(6,3,4,9) 179.481 calculate D2E/DX2 analytically ! - ! D9 D(6,3,4,11) 54.7186 calculate D2E/DX2 analytically ! - ! D10 D(7,3,4,8) -177.9135 calculate D2E/DX2 analytically ! - ! D11 D(7,3,4,9) 59.443 calculate D2E/DX2 analytically ! - ! D12 D(7,3,4,11) -65.3194 calculate D2E/DX2 analytically ! - ! D13 D(3,4,11,1) -99.6385 calculate D2E/DX2 analytically ! - ! D14 D(8,4,11,1) 20.9726 calculate D2E/DX2 analytically ! - ! D15 D(9,4,11,1) 131.5035 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 100 maximum allowed number of steps= 100. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:31:31 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.723524 -0.442224 -0.409749 - 2 8 0 2.061225 0.668933 0.190650 - 3 6 0 -2.386858 0.249845 -0.322516 - 4 6 0 -1.210467 -0.292124 0.489745 - 5 1 0 -3.310551 -0.284815 -0.094803 - 6 1 0 -2.206133 0.155970 -1.392284 - 7 1 0 -2.557409 1.303468 -0.104878 - 8 1 0 -1.006832 -1.336987 0.253144 - 9 1 0 -1.376034 -0.195262 1.558810 - 10 1 0 1.939943 -1.213829 0.134149 - 11 1 0 -0.177027 0.011453 0.395279 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.307360 0.000000 - 3 C 4.169150 4.497156 0.000000 - 4 C 3.072446 3.423019 1.528854 0.000000 - 5 H 5.046373 5.463250 1.091294 2.179932 0.000000 - 6 H 4.094559 4.580301 1.088980 2.175815 1.759968 - 7 H 4.633225 4.671376 1.089300 2.171116 1.757830 - 8 H 2.948707 3.666142 2.180342 1.090498 2.556414 - 9 H 3.680146 3.799137 2.181576 1.086137 2.546529 - 10 H 0.968523 1.887510 4.590435 3.301677 5.336963 - 11 H 2.113288 2.341778 2.335683 1.081241 3.185424 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759989 0.000000 - 8 H 2.524812 3.082932 0.000000 - 9 H 3.085674 2.531738 1.773305 0.000000 - 10 H 4.625613 5.159466 2.951747 3.750045 0.000000 - 11 H 2.708051 2.754211 1.589676 1.683494 2.459892 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.723524 0.442224 -0.409749 - 2 8 0 -2.061225 -0.668933 0.190650 - 3 6 0 2.386858 -0.249845 -0.322516 - 4 6 0 1.210467 0.292124 0.489745 - 5 1 0 3.310551 0.284815 -0.094803 - 6 1 0 2.206133 -0.155970 -1.392284 - 7 1 0 2.557409 -1.303468 -0.104878 - 8 1 0 1.006832 1.336987 0.253144 - 9 1 0 1.376034 0.195262 1.558810 - 10 1 0 -1.939943 1.213829 0.134149 - 11 1 0 0.177027 -0.011453 0.395279 - --------------------------------------------------------------------- - Rotational constants (GHZ): 17.3347078 2.0936608 2.0463807 - Leave Link 202 at Thu May 23 13:31:31 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 118.7094058988 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:31:31 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.15D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:31:32 2019, MaxMem= 671088640 cpu: 6.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:31:32 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.641024061621 - JPrj=0 DoOrth=F DoCkMO=F. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Leave Link 401 at Thu May 23 13:31:32 2019, MaxMem= 671088640 cpu: 12.8 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.531810720314 - DIIS: error= 4.02D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.531810720314 IErMin= 1 ErrMin= 4.02D-02 - ErrMax= 4.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-01 BMatP= 7.70D-01 - IDIUse=3 WtCom= 5.98D-01 WtEn= 4.02D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.454 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - GapD= 0.278 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=2.04D-03 MaxDP=5.35D-02 OVMax= 1.67D-01 - - Cycle 2 Pass 0 IDiag 1: - E= -230.615239008465 Delta-E= -0.083428288151 Rises=F Damp=T - DIIS: error= 6.12D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.615239008465 IErMin= 2 ErrMin= 6.12D-03 - ErrMax= 6.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-02 BMatP= 7.70D-01 - IDIUse=3 WtCom= 9.39D-01 WtEn= 6.12D-02 - Coeff-Com: -0.109D+00 0.111D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.102D+00 0.110D+01 - Gap= 0.451 Goal= None Shift= 0.000 - Gap= 0.330 Goal= None Shift= 0.000 - RMSDP=4.11D-04 MaxDP=1.34D-02 DE=-8.34D-02 OVMax= 8.50D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.693335186594 Delta-E= -0.078096178128 Rises=F Damp=F - DIIS: error= 5.25D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.693335186594 IErMin= 3 ErrMin= 5.25D-03 - ErrMax= 5.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-02 BMatP= 6.15D-02 - IDIUse=3 WtCom= 9.47D-01 WtEn= 5.25D-02 - Coeff-Com: -0.812D-01 0.354D+00 0.727D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.770D-01 0.336D+00 0.741D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=1.85D-04 MaxDP=9.52D-03 DE=-7.81D-02 OVMax= 3.80D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.694960631500 Delta-E= -0.001625444906 Rises=F Damp=F - DIIS: error= 4.00D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.694960631500 IErMin= 4 ErrMin= 4.00D-03 - ErrMax= 4.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-03 BMatP= 1.50D-02 - IDIUse=3 WtCom= 9.60D-01 WtEn= 4.00D-02 - Coeff-Com: -0.337D-01 0.890D-01 0.463D+00 0.482D+00 - Coeff-En: 0.000D+00 0.000D+00 0.297D+00 0.703D+00 - Coeff: -0.324D-01 0.855D-01 0.456D+00 0.491D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=9.43D-05 MaxDP=4.06D-03 DE=-1.63D-03 OVMax= 1.01D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.696340287980 Delta-E= -0.001379656480 Rises=F Damp=F - DIIS: error= 9.98D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.696340287980 IErMin= 5 ErrMin= 9.98D-04 - ErrMax= 9.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 8.89D-03 - IDIUse=3 WtCom= 9.90D-01 WtEn= 9.98D-03 - Coeff-Com: 0.252D-02-0.149D-01 0.456D-01 0.766D-01 0.890D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.250D-02-0.148D-01 0.452D-01 0.759D-01 0.891D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=3.08D-05 MaxDP=1.63D-03 DE=-1.38D-03 OVMax= 7.23D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.696431972270 Delta-E= -0.000091684290 Rises=F Damp=F - DIIS: error= 4.14D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.696431972270 IErMin= 6 ErrMin= 4.14D-04 - ErrMax= 4.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-05 BMatP= 1.42D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.14D-03 - Coeff-Com: 0.500D-02-0.114D-01-0.662D-01-0.143D+00-0.110D+00 0.133D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.497D-02-0.114D-01-0.659D-01-0.142D+00-0.109D+00 0.132D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=3.07D-05 MaxDP=1.24D-03 DE=-9.17D-05 OVMax= 6.11D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.696479210227 Delta-E= -0.000047237957 Rises=F Damp=F - DIIS: error= 1.51D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.696479210227 IErMin= 7 ErrMin= 1.51D-04 - ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 6.27D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 - Coeff-Com: 0.655D-03 0.771D-03-0.208D-01-0.639D-01-0.181D+00 0.326D+00 - Coeff-Com: 0.938D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: 0.654D-03 0.769D-03-0.208D-01-0.638D-01-0.181D+00 0.326D+00 - Coeff: 0.938D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.22D-05 MaxDP=5.86D-04 DE=-4.72D-05 OVMax= 2.75D-03 - - Cycle 8 Pass 0 IDiag 1: - E= -230.696487591438 Delta-E= -0.000008381210 Rises=F Damp=F - DIIS: error= 6.50D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.696487591438 IErMin= 8 ErrMin= 6.50D-05 - ErrMax= 6.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 1.13D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.138D-02 0.307D-02 0.204D-01 0.334D-01 0.352D-01-0.399D+00 - Coeff-Com: 0.746D-01 0.123D+01 - Coeff: -0.138D-02 0.307D-02 0.204D-01 0.334D-01 0.352D-01-0.399D+00 - Coeff: 0.746D-01 0.123D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=7.25D-06 MaxDP=3.95D-04 DE=-8.38D-06 OVMax= 1.58D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 9 Pass 1 IDiag 1: - E= -230.696489676863 Delta-E= -0.000002085425 Rises=F Damp=F - DIIS: error= 1.70D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.696489676863 IErMin= 1 ErrMin= 1.70D-05 - ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-07 BMatP= 5.51D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=7.25D-06 MaxDP=3.95D-04 DE=-2.09D-06 OVMax= 9.94D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.696489775349 Delta-E= -0.000000098486 Rises=F Damp=F - DIIS: error= 5.61D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.696489775349 IErMin= 2 ErrMin= 5.61D-06 - ErrMax= 5.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 5.51D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.334D-01 0.103D+01 - Coeff: -0.334D-01 0.103D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=4.80D-07 MaxDP=2.11D-05 DE=-9.85D-08 OVMax= 8.66D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.696489786157 Delta-E= -0.000000010807 Rises=F Damp=F - DIIS: error= 4.02D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.696489786157 IErMin= 3 ErrMin= 4.02D-06 - ErrMax= 4.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 2.15D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.436D-01 0.423D+00 0.620D+00 - Coeff: -0.436D-01 0.423D+00 0.620D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.10D-07 MaxDP=7.94D-06 DE=-1.08D-08 OVMax= 4.54D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.696489790993 Delta-E= -0.000000004837 Rises=F Damp=F - DIIS: error= 4.04D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.696489790993 IErMin= 3 ErrMin= 4.02D-06 - ErrMax= 4.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-09 BMatP= 1.29D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.397D-02-0.207D+00 0.420D-01 0.116D+01 - Coeff: 0.397D-02-0.207D+00 0.420D-01 0.116D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.89D-07 MaxDP=1.53D-05 DE=-4.84D-09 OVMax= 8.47D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.696489795191 Delta-E= -0.000000004198 Rises=F Damp=F - DIIS: error= 3.03D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.696489795191 IErMin= 5 ErrMin= 3.03D-06 - ErrMax= 3.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 2.61D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.140D-01-0.260D+00-0.166D+00 0.795D+00 0.618D+00 - Coeff: 0.140D-01-0.260D+00-0.166D+00 0.795D+00 0.618D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.88D-07 MaxDP=8.27D-06 DE=-4.20D-09 OVMax= 5.93D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.696489797532 Delta-E= -0.000000002340 Rises=F Damp=F - DIIS: error= 2.71D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.696489797532 IErMin= 6 ErrMin= 2.71D-06 - ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-10 BMatP= 2.37D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.144D-02 0.783D-01-0.322D-01-0.416D+00-0.110D+00 0.148D+01 - Coeff: -0.144D-02 0.783D-01-0.322D-01-0.416D+00-0.110D+00 0.148D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.75D-07 MaxDP=1.34D-05 DE=-2.34D-09 OVMax= 9.44D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.696489800162 Delta-E= -0.000000002631 Rises=F Damp=F - DIIS: error= 2.08D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.696489800162 IErMin= 7 ErrMin= 2.08D-06 - ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-10 BMatP= 6.48D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.887D-02 0.139D+00 0.106D+00-0.394D+00-0.318D+00-0.335D+00 - Coeff-Com: 0.181D+01 - Coeff: -0.887D-02 0.139D+00 0.106D+00-0.394D+00-0.318D+00-0.335D+00 - Coeff: 0.181D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.58D-07 MaxDP=1.63D-05 DE=-2.63D-09 OVMax= 1.25D-04 - - Cycle 16 Pass 1 IDiag 1: - E= -230.696489802606 Delta-E= -0.000000002444 Rises=F Damp=F - DIIS: error= 1.32D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.696489802606 IErMin= 8 ErrMin= 1.32D-06 - ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 3.90D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.229D-03-0.356D-01 0.338D-01 0.198D+00 0.132D+00-0.103D+01 - Coeff-Com: 0.732D-01 0.163D+01 - Coeff: -0.229D-03-0.356D-01 0.338D-01 0.198D+00 0.132D+00-0.103D+01 - Coeff: 0.732D-01 0.163D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.55D-07 MaxDP=1.59D-05 DE=-2.44D-09 OVMax= 1.25D-04 - - Cycle 17 Pass 1 IDiag 1: - E= -230.696489803972 Delta-E= -0.000000001366 Rises=F Damp=F - DIIS: error= 5.55D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.696489803972 IErMin= 9 ErrMin= 5.55D-07 - ErrMax= 5.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-11 BMatP= 1.88D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.353D-02-0.671D-01-0.337D-01 0.192D+00 0.239D+00-0.140D+00 - Coeff-Com: -0.834D+00 0.464D+00 0.118D+01 - Coeff: 0.353D-02-0.671D-01-0.337D-01 0.192D+00 0.239D+00-0.140D+00 - Coeff: -0.834D+00 0.464D+00 0.118D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.96D-07 MaxDP=8.93D-06 DE=-1.37D-09 OVMax= 6.89D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.696489804287 Delta-E= -0.000000000315 Rises=F Damp=F - DIIS: error= 1.73D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.696489804287 IErMin=10 ErrMin= 1.73D-07 - ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 6.32D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.260D-03 0.167D-01-0.488D-02-0.952D-01-0.261D-02 0.292D+00 - Coeff-Com: 0.582D-02-0.486D+00-0.666D-01 0.134D+01 - Coeff: -0.260D-03 0.167D-01-0.488D-02-0.952D-01-0.261D-02 0.292D+00 - Coeff: 0.582D-02-0.486D+00-0.666D-01 0.134D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=6.60D-08 MaxDP=3.14D-06 DE=-3.15D-10 OVMax= 2.27D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.696489804320 Delta-E= -0.000000000033 Rises=F Damp=F - DIIS: error= 4.95D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.696489804320 IErMin=11 ErrMin= 4.95D-08 - ErrMax= 4.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 1.21D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.535D-03 0.117D-01 0.449D-02-0.463D-01-0.162D-01 0.539D-01 - Coeff-Com: 0.106D+00-0.133D+00-0.157D+00 0.189D+00 0.988D+00 - Coeff: -0.535D-03 0.117D-01 0.449D-02-0.463D-01-0.162D-01 0.539D-01 - Coeff: 0.106D+00-0.133D+00-0.157D+00 0.189D+00 0.988D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.10D-08 MaxDP=4.92D-07 DE=-3.31D-11 OVMax= 3.59D-06 - - Cycle 20 Pass 1 IDiag 1: - E= -230.696489804322 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 1.70D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.696489804322 IErMin=12 ErrMin= 1.70D-08 - ErrMax= 1.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-13 BMatP= 1.57D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.563D-04-0.578D-03 0.206D-02 0.599D-02 0.180D-02-0.460D-01 - Coeff-Com: 0.207D-01 0.605D-01-0.196D-01-0.207D+00 0.216D+00 0.967D+00 - Coeff: -0.563D-04-0.578D-03 0.206D-02 0.599D-02 0.180D-02-0.460D-01 - Coeff: 0.207D-01 0.605D-01-0.196D-01-0.207D+00 0.216D+00 0.967D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.54D-09 MaxDP=1.50D-07 DE=-1.82D-12 OVMax= 1.10D-06 - - SCF Done: E(UM062X) = -230.696489804 A.U. after 20 cycles - NFock= 20 Conv=0.35D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 - = 0.000000000000E+00 - KE= 2.295179101647D+02 PE=-7.783740005546D+02 EE= 1.994501946868D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7543, after 0.7500 - Leave Link 502 at Thu May 23 13:32:19 2019, MaxMem= 671088640 cpu: 630.4 elap: 47.0 - (Enter /shared/centos7/gaussian/g16/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 218 - NBasis= 218 NAE= 18 NBE= 17 NFC= 0 NFV= 0 - NROrb= 218 NOA= 18 NOB= 17 NVA= 200 NVB= 201 - - **** Warning!!: The largest alpha MO coefficient is 0.11143613D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.11146031D+02 - - Leave Link 801 at Thu May 23 13:32:20 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l1101.exe) - Using compressed storage, NAtomX= 11. - Will process 12 centers per pass. - Leave Link 1101 at Thu May 23 13:32:20 2019, MaxMem= 671088640 cpu: 5.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Thu May 23 13:32:20 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 11. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 671087712. - G2DrvN: will do 12 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Thu May 23 13:33:33 2019, MaxMem= 671088640 cpu: 1455.9 elap: 72.8 - (Enter /shared/centos7/gaussian/g16/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=11111111111 - Direct CPHF calculation. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - 3286 words used for storage of precomputed grid. - Keep R1 and R2 ints in memory in canonical form, NReq=591298479. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - MDV= 671088640 using IRadAn= 1. - Solving linear equations simultaneously, MaxMat= 0. - There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. - 30 vectors produced by pass 0 Test12= 1.95D-14 2.78D-09 XBig12= 1.75D-01 1.26D-01. - AX will form 30 AO Fock derivatives at one time. - 30 vectors produced by pass 1 Test12= 1.95D-14 2.78D-09 XBig12= 3.74D-02 5.26D-02. - 30 vectors produced by pass 2 Test12= 1.95D-14 2.78D-09 XBig12= 3.61D-03 2.10D-02. - 30 vectors produced by pass 3 Test12= 1.95D-14 2.78D-09 XBig12= 9.70D-05 1.87D-03. - 30 vectors produced by pass 4 Test12= 1.95D-14 2.78D-09 XBig12= 1.22D-06 1.61D-04. - 30 vectors produced by pass 5 Test12= 1.95D-14 2.78D-09 XBig12= 1.44D-08 1.99D-05. - 20 vectors produced by pass 6 Test12= 1.95D-14 2.78D-09 XBig12= 1.51D-10 1.89D-06. - 9 vectors produced by pass 7 Test12= 1.95D-14 2.78D-09 XBig12= 1.29D-12 1.77D-07. - 3 vectors produced by pass 8 Test12= 1.95D-14 2.78D-09 XBig12= 1.33D-14 1.41D-08. - InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 - Solved reduced A of dimension 212 with 30 vectors. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Thu May 23 13:34:49 2019, MaxMem= 671088640 cpu: 1515.9 elap: 75.9 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -19.75508 -19.71949 -10.52274 -10.51499 -1.35086 - Alpha occ. eigenvalues -- -1.00232 -0.84522 -0.70919 -0.66531 -0.60870 - Alpha occ. eigenvalues -- -0.57852 -0.50243 -0.48569 -0.44021 -0.40587 - Alpha occ. eigenvalues -- -0.39257 -0.39141 -0.38038 - Alpha virt. eigenvalues -- 0.04085 0.08421 0.12601 0.13974 0.15133 - Alpha virt. eigenvalues -- 0.16545 0.17290 0.20592 0.24928 0.28934 - Alpha virt. eigenvalues -- 0.30318 0.31477 0.32158 0.34333 0.41962 - Alpha virt. eigenvalues -- 0.47223 0.48035 0.49537 0.49964 0.52025 - Alpha virt. eigenvalues -- 0.53487 0.53896 0.56189 0.57120 0.58275 - Alpha virt. eigenvalues -- 0.60201 0.63401 0.65746 0.67849 0.69422 - Alpha virt. eigenvalues -- 0.72260 0.74978 0.80110 0.81774 0.83669 - Alpha virt. eigenvalues -- 0.85776 0.91357 0.94913 1.00255 1.01319 - Alpha virt. eigenvalues -- 1.02787 1.06499 1.07674 1.10437 1.11562 - Alpha virt. eigenvalues -- 1.13498 1.16663 1.18917 1.20817 1.21901 - Alpha virt. eigenvalues -- 1.25217 1.28930 1.30983 1.33285 1.34772 - Alpha virt. eigenvalues -- 1.37865 1.41831 1.42925 1.43904 1.49308 - Alpha virt. eigenvalues -- 1.53062 1.53946 1.56648 1.59349 1.62823 - Alpha virt. eigenvalues -- 1.66330 1.80569 1.85703 1.93904 2.00831 - Alpha virt. eigenvalues -- 2.15353 2.19104 2.21099 2.24161 2.25443 - Alpha virt. eigenvalues -- 2.29154 2.33831 2.35356 2.38504 2.40705 - Alpha virt. eigenvalues -- 2.56501 2.59020 2.60857 2.62602 2.77004 - Alpha virt. eigenvalues -- 2.80634 2.81445 2.82495 2.88081 2.89811 - Alpha virt. eigenvalues -- 2.91687 2.95701 2.97287 2.99902 3.05767 - Alpha virt. eigenvalues -- 3.07573 3.07641 3.10074 3.13454 3.14447 - Alpha virt. eigenvalues -- 3.19427 3.22181 3.23112 3.31859 3.33852 - Alpha virt. eigenvalues -- 3.38506 3.38910 3.41304 3.43529 3.44813 - Alpha virt. eigenvalues -- 3.49033 3.52108 3.52398 3.53897 3.55111 - Alpha virt. eigenvalues -- 3.55818 3.61273 3.64981 3.66044 3.67587 - Alpha virt. eigenvalues -- 3.72010 3.72635 3.74385 3.75999 3.77127 - Alpha virt. eigenvalues -- 3.78604 3.82428 3.87397 3.90859 3.96703 - Alpha virt. eigenvalues -- 3.97863 4.01958 4.02275 4.04446 4.07330 - Alpha virt. eigenvalues -- 4.07653 4.08906 4.10883 4.15171 4.18815 - Alpha virt. eigenvalues -- 4.26760 4.27379 4.31563 4.34519 4.36535 - Alpha virt. eigenvalues -- 4.37829 4.47593 4.63341 4.67691 4.71976 - Alpha virt. eigenvalues -- 4.75401 4.77497 4.78469 4.79332 4.80777 - Alpha virt. eigenvalues -- 4.84272 4.87544 4.89351 4.92364 4.96523 - Alpha virt. eigenvalues -- 5.00887 5.04250 5.11837 5.18554 5.19569 - Alpha virt. eigenvalues -- 5.19786 5.28942 5.30163 5.30890 5.31262 - Alpha virt. eigenvalues -- 5.33724 5.38061 5.40818 5.43109 5.54706 - Alpha virt. eigenvalues -- 5.60767 5.79511 5.80657 5.83376 5.93319 - Alpha virt. eigenvalues -- 5.96790 6.15466 6.15970 6.22945 6.32231 - Alpha virt. eigenvalues -- 6.35148 6.36869 6.37370 6.52093 6.57610 - Alpha virt. eigenvalues -- 6.61802 6.74139 6.99570 7.03405 7.23327 - Alpha virt. eigenvalues -- 7.57989 9.13548 11.69260 13.07626 13.24778 - Beta occ. eigenvalues -- -19.74774 -19.70445 -10.52274 -10.51501 -1.31776 - Beta occ. eigenvalues -- -0.95444 -0.84519 -0.70868 -0.64468 -0.55621 - Beta occ. eigenvalues -- -0.51861 -0.49996 -0.48066 -0.43761 -0.40388 - Beta occ. eigenvalues -- -0.37973 -0.36386 - Beta virt. eigenvalues -- -0.07028 0.04398 0.08432 0.12627 0.14014 - Beta virt. eigenvalues -- 0.15145 0.16548 0.18120 0.21679 0.24929 - Beta virt. eigenvalues -- 0.28981 0.30322 0.31480 0.32271 0.34437 - Beta virt. eigenvalues -- 0.42221 0.47255 0.48043 0.49583 0.50145 - Beta virt. eigenvalues -- 0.52134 0.53491 0.53925 0.56317 0.57215 - Beta virt. eigenvalues -- 0.58398 0.60394 0.63779 0.67081 0.68281 - Beta virt. eigenvalues -- 0.70337 0.72606 0.75466 0.80353 0.81825 - Beta virt. eigenvalues -- 0.84064 0.86063 0.91446 0.95144 1.00282 - Beta virt. eigenvalues -- 1.01346 1.03287 1.06583 1.07671 1.10453 - Beta virt. eigenvalues -- 1.11605 1.13581 1.16917 1.19058 1.21130 - Beta virt. eigenvalues -- 1.22197 1.25502 1.29738 1.31493 1.33408 - Beta virt. eigenvalues -- 1.36003 1.38060 1.42001 1.42960 1.44791 - Beta virt. eigenvalues -- 1.50571 1.53355 1.54417 1.57298 1.59859 - Beta virt. eigenvalues -- 1.63129 1.67389 1.81288 1.86648 1.94380 - Beta virt. eigenvalues -- 2.01857 2.16464 2.19414 2.21252 2.24504 - Beta virt. eigenvalues -- 2.25976 2.29152 2.33870 2.35349 2.38506 - Beta virt. eigenvalues -- 2.40727 2.56511 2.59118 2.60865 2.62823 - Beta virt. eigenvalues -- 2.77006 2.80624 2.81448 2.82489 2.88087 - Beta virt. eigenvalues -- 2.89829 2.91668 2.95719 2.97291 2.99910 - Beta virt. eigenvalues -- 3.05782 3.07568 3.07663 3.10078 3.13515 - Beta virt. eigenvalues -- 3.14467 3.20127 3.22413 3.23113 3.31859 - Beta virt. eigenvalues -- 3.33931 3.38633 3.39557 3.41317 3.43608 - Beta virt. eigenvalues -- 3.45207 3.49063 3.52165 3.52791 3.54160 - Beta virt. eigenvalues -- 3.55154 3.55969 3.61399 3.65331 3.67593 - Beta virt. eigenvalues -- 3.68890 3.72451 3.72850 3.74541 3.76505 - Beta virt. eigenvalues -- 3.78586 3.82301 3.83953 3.87404 3.90917 - Beta virt. eigenvalues -- 3.96736 3.97978 4.02120 4.02540 4.04485 - Beta virt. eigenvalues -- 4.07705 4.08158 4.09960 4.10913 4.15216 - Beta virt. eigenvalues -- 4.18815 4.26766 4.27371 4.31681 4.34571 - Beta virt. eigenvalues -- 4.36620 4.37924 4.47672 4.63486 4.68154 - Beta virt. eigenvalues -- 4.72759 4.75695 4.77660 4.78722 4.80122 - Beta virt. eigenvalues -- 4.80780 4.84366 4.87996 4.90300 4.93292 - Beta virt. eigenvalues -- 4.96569 5.01033 5.05534 5.14865 5.19536 - Beta virt. eigenvalues -- 5.19981 5.20302 5.28955 5.30292 5.31065 - Beta virt. eigenvalues -- 5.31865 5.33726 5.38055 5.40824 5.43135 - Beta virt. eigenvalues -- 5.54669 5.62164 5.79535 5.80658 5.83362 - Beta virt. eigenvalues -- 5.94027 5.97212 6.19996 6.23948 6.32662 - Beta virt. eigenvalues -- 6.34844 6.37505 6.38579 6.41761 6.52646 - Beta virt. eigenvalues -- 6.59555 6.62877 6.74715 7.00216 7.06588 - Beta virt. eigenvalues -- 7.23343 7.59059 9.15227 11.69904 13.07600 - Beta virt. eigenvalues -- 13.24773 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 7.752365 0.085347 0.000834 -0.004951 -0.000031 0.000447 - 2 O 0.085347 8.081230 0.000244 -0.005904 -0.000000 -0.000073 - 3 C 0.000834 0.000244 4.861746 0.311207 0.408970 0.403191 - 4 C -0.004951 -0.005904 0.311207 4.997402 -0.035446 -0.038236 - 5 H -0.000031 -0.000000 0.408970 -0.035446 0.605824 -0.038567 - 6 H 0.000447 -0.000073 0.403191 -0.038236 -0.038567 0.603021 - 7 H -0.000050 0.000034 0.406020 -0.040082 -0.038920 -0.033785 - 8 H 0.001979 0.000295 -0.036526 0.387793 -0.007675 -0.004398 - 9 H 0.000614 -0.000017 -0.036242 0.393973 -0.006003 0.007330 - 10 H 0.297062 -0.037507 -0.000011 -0.001684 0.000001 -0.000033 - 11 H -0.011697 0.007784 -0.021824 0.390679 0.005517 -0.003665 - 7 8 9 10 11 - 1 O -0.000050 0.001979 0.000614 0.297062 -0.011697 - 2 O 0.000034 0.000295 -0.000017 -0.037507 0.007784 - 3 C 0.406020 -0.036526 -0.036242 -0.000011 -0.021824 - 4 C -0.040082 0.387793 0.393973 -0.001684 0.390679 - 5 H -0.038920 -0.007675 -0.006003 0.000001 0.005517 - 6 H -0.033785 -0.004398 0.007330 -0.000033 -0.003665 - 7 H 0.601787 0.007870 -0.004746 0.000008 -0.003952 - 8 H 0.007870 0.667590 -0.034306 0.000789 -0.063946 - 9 H -0.004746 -0.034306 0.616794 -0.000282 -0.039994 - 10 H 0.000008 0.000789 -0.000282 0.465318 0.001371 - 11 H -0.003952 -0.063946 -0.039994 0.001371 0.609306 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 O 0.390905 -0.137448 -0.000051 0.006043 0.000002 0.000087 - 2 O -0.137448 0.891386 -0.000223 -0.000814 0.000001 -0.000040 - 3 C -0.000051 -0.000223 -0.000945 0.002023 0.000081 0.000134 - 4 C 0.006043 -0.000814 0.002023 -0.003552 -0.000252 -0.000000 - 5 H 0.000002 0.000001 0.000081 -0.000252 0.000258 0.000043 - 6 H 0.000087 -0.000040 0.000134 -0.000000 0.000043 0.000198 - 7 H -0.000030 0.000037 -0.000391 0.000106 -0.000051 -0.000162 - 8 H -0.000277 -0.000080 -0.000451 -0.000589 -0.000072 -0.000074 - 9 H 0.000293 -0.000217 0.000479 0.000571 0.000056 0.000039 - 10 H 0.005430 -0.000849 0.000020 0.000252 -0.000000 0.000002 - 11 H -0.008969 0.003798 -0.000508 0.001474 -0.000021 -0.000191 - 7 8 9 10 11 - 1 O -0.000030 -0.000277 0.000293 0.005430 -0.008969 - 2 O 0.000037 -0.000080 -0.000217 -0.000849 0.003798 - 3 C -0.000391 -0.000451 0.000479 0.000020 -0.000508 - 4 C 0.000106 -0.000589 0.000571 0.000252 0.001474 - 5 H -0.000051 -0.000072 0.000056 -0.000000 -0.000021 - 6 H -0.000162 -0.000074 0.000039 0.000002 -0.000191 - 7 H 0.000467 0.000034 -0.000131 -0.000000 0.000281 - 8 H 0.000034 0.001543 -0.000514 -0.000050 0.001689 - 9 H -0.000131 -0.000514 0.001149 0.000017 -0.000778 - 10 H -0.000000 -0.000050 0.000017 -0.014517 -0.000346 - 11 H 0.000281 0.001689 -0.000778 -0.000346 -0.005714 - Mulliken charges and spin densities: - 1 2 - 1 O -0.121920 0.255985 - 2 O -0.131433 0.755550 - 3 C -0.297611 0.000168 - 4 C -0.354751 0.005259 - 5 H 0.106330 0.000044 - 6 H 0.104767 0.000035 - 7 H 0.105816 0.000159 - 8 H 0.080535 0.001159 - 9 H 0.102880 0.000964 - 10 H 0.274967 -0.010040 - 11 H 0.130420 -0.009284 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 O 0.153048 0.245945 - 2 O -0.131433 0.755550 - 3 C 0.019302 0.000406 - 4 C -0.040916 -0.001902 - APT charges: - 1 - 1 O -0.349669 - 2 O -0.140665 - 3 C -1.140902 - 4 C -0.614839 - 5 H 0.504415 - 6 H 0.267866 - 7 H 0.342996 - 8 H 0.180812 - 9 H 0.305791 - 10 H 0.511259 - 11 H 0.132934 - Sum of APT charges = -0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 O 0.161590 - 2 O -0.140665 - 3 C -0.025624 - 4 C 0.004699 - Electronic spatial extent (au): = 589.9141 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.4147 Y= 2.0825 Z= 0.5164 Tot= 2.1853 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -25.2987 YY= -24.3922 ZZ= -26.8630 - XY= -4.7648 XZ= -0.9156 YZ= 0.4658 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.2192 YY= 1.1258 ZZ= -1.3450 - XY= -4.7648 XZ= -0.9156 YZ= 0.4658 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -20.8564 YYY= 3.7441 ZZZ= -1.0567 XYY= -10.9347 - XXY= 9.0542 XXZ= 0.9358 XZZ= -5.2619 YZZ= -0.2445 - YYZ= 0.2760 XYZ= -2.0811 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -598.7733 YYYY= -65.1605 ZZZZ= -62.2370 XXXY= -15.1668 - XXXZ= 2.8972 YYYX= -10.1803 YYYZ= -2.3118 ZZZX= 0.8169 - ZZZY= -1.4903 XXYY= -104.5617 XXZZ= -115.8668 YYZZ= -23.6146 - XXYZ= 1.8374 YYXZ= -1.3943 ZZXY= -0.2903 - N-N= 1.187094058988D+02 E-N=-7.783740007882D+02 KE= 2.295179101647D+02 - Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 - Approx polarizability: 39.103 0.934 46.812 -1.518 -3.635 38.810 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 O(17) 0.04100 -24.85596 -8.86923 -8.29106 - 2 O(17) 0.16386 -99.32982 -35.44335 -33.13286 - 3 C(13) 0.00001 0.00916 0.00327 0.00306 - 4 C(13) -0.00164 -1.84060 -0.65677 -0.61396 - 5 H(1) -0.00003 -0.14551 -0.05192 -0.04854 - 6 H(1) 0.00000 0.00583 0.00208 0.00195 - 7 H(1) 0.00002 0.08725 0.03113 0.02910 - 8 H(1) 0.00038 1.70258 0.60752 0.56792 - 9 H(1) 0.00015 0.66515 0.23734 0.22187 - 10 H(1) -0.00669 -29.91424 -10.67415 -9.97832 - 11 H(1) 0.00018 0.80307 0.28656 0.26788 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 1.066559 -0.727280 -0.339279 - 2 Atom 2.317277 -1.611178 -0.706099 - 3 Atom 0.003349 -0.001629 -0.001719 - 4 Atom 0.005056 -0.001830 -0.003225 - 5 Atom 0.001917 -0.000929 -0.000988 - 6 Atom 0.002781 -0.001620 -0.001161 - 7 Atom 0.002715 -0.001252 -0.001463 - 8 Atom 0.005089 -0.001299 -0.003790 - 9 Atom 0.003880 -0.002479 -0.001401 - 10 Atom -0.024388 0.041557 -0.017170 - 11 Atom 0.019909 -0.008885 -0.011024 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom -0.114508 0.870069 0.004891 - 2 Atom -0.179063 1.866573 -0.074023 - 3 Atom 0.000035 -0.000423 -0.000024 - 4 Atom 0.000506 0.001270 -0.001111 - 5 Atom 0.000310 -0.000075 -0.000039 - 6 Atom 0.000074 -0.001559 -0.000072 - 7 Atom -0.000857 -0.000199 -0.000005 - 8 Atom 0.004323 0.001158 0.000259 - 9 Atom 0.001179 0.003076 0.000431 - 10 Atom -0.017905 -0.000933 0.044839 - 11 Atom 0.004428 0.005898 -0.001690 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.7983 57.767 20.613 19.269 -0.3603 -0.6282 0.6896 - 1 O(17) Bbb -0.6885 49.817 17.776 16.617 -0.2383 0.7767 0.5830 - Bcc 1.4868 -107.584 -38.389 -35.886 0.9019 -0.0457 0.4296 - - Baa -1.6229 117.432 41.903 39.171 0.1889 0.9320 -0.3093 - 2 O(17) Bbb -1.5924 115.224 41.115 38.434 -0.3884 0.3602 0.8482 - Bcc 3.2153 -232.656 -83.017 -77.606 0.9019 -0.0401 0.4301 - - Baa -0.0018 -0.236 -0.084 -0.079 0.0805 0.1611 0.9836 - 3 C(13) Bbb -0.0016 -0.218 -0.078 -0.073 -0.0205 0.9869 -0.1600 - Bcc 0.0034 0.454 0.162 0.151 0.9965 0.0073 -0.0827 - - Baa -0.0040 -0.542 -0.194 -0.181 -0.1476 0.4706 0.8699 - 4 C(13) Bbb -0.0012 -0.164 -0.058 -0.055 0.0246 0.8810 -0.4725 - Bcc 0.0053 0.706 0.252 0.236 0.9887 0.0483 0.1416 - - Baa -0.0010 -0.539 -0.192 -0.180 -0.0355 0.5374 0.8426 - 5 H(1) Bbb -0.0009 -0.503 -0.179 -0.168 -0.1048 0.8365 -0.5379 - Bcc 0.0020 1.042 0.372 0.347 0.9939 0.1074 -0.0267 - - Baa -0.0017 -0.919 -0.328 -0.307 0.2945 0.3967 0.8694 - 6 H(1) Bbb -0.0016 -0.855 -0.305 -0.285 -0.1468 0.9178 -0.3690 - Bcc 0.0033 1.774 0.633 0.592 0.9443 0.0190 -0.3285 - - Baa -0.0015 -0.801 -0.286 -0.267 0.1453 0.5186 0.8426 - 7 H(1) Bbb -0.0014 -0.747 -0.267 -0.249 0.1471 0.8308 -0.5367 - Bcc 0.0029 1.548 0.552 0.516 0.9784 -0.2019 -0.0445 - - Baa -0.0041 -2.163 -0.772 -0.721 -0.2830 0.3605 0.8888 - 8 H(1) Bbb -0.0033 -1.779 -0.635 -0.593 -0.3591 0.8194 -0.4468 - Bcc 0.0074 3.942 1.407 1.315 0.8894 0.4456 0.1025 - - Baa -0.0029 -1.529 -0.546 -0.510 -0.4339 0.4577 0.7761 - 9 H(1) Bbb -0.0026 -1.400 -0.499 -0.467 0.0676 0.8755 -0.4785 - Bcc 0.0055 2.929 1.045 0.977 0.8984 0.1551 0.4108 - - Baa -0.0447 -23.851 -8.511 -7.956 -0.3934 -0.4870 0.7798 - 10 H(1) Bbb -0.0239 -12.765 -4.555 -4.258 0.9030 -0.0456 0.4271 - Bcc 0.0686 36.617 13.066 12.214 -0.1725 0.8722 0.4577 - - Baa -0.0136 -7.234 -2.581 -2.413 -0.2142 0.5054 0.8359 - 11 H(1) Bbb -0.0080 -4.258 -1.519 -1.420 -0.0250 0.8526 -0.5219 - Bcc 0.0215 11.491 4.100 3.833 0.9765 0.1327 0.1700 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu May 23 13:34:49 2019, MaxMem= 671088640 cpu: 7.9 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.54D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral second derivatives. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 2 MaxDer = 2 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33459994 working-precision words and 3376 shell-pairs - PRISM was handed 33459994 working-precision words and 3376 shell-pairs - PRISM was handed 33459994 working-precision words and 3376 shell-pairs - PRISM was handed 33459994 working-precision words and 3376 shell-pairs - PRISM was handed 33459994 working-precision words and 3376 shell-pairs - PRISM was handed 33459994 working-precision words and 3376 shell-pairs - PRISM was handed 33459994 working-precision words and 3376 shell-pairs - PRISM was handed 33459994 working-precision words and 3376 shell-pairs - PRISM was handed 33459994 working-precision words and 3376 shell-pairs - PRISM was handed 33459994 working-precision words and 3376 shell-pairs - PRISM was handed 33459994 working-precision words and 3376 shell-pairs - PRISM was handed 33459994 working-precision words and 3376 shell-pairs - PRISM was handed 33459994 working-precision words and 3376 shell-pairs - PRISM was handed 33459994 working-precision words and 3376 shell-pairs - PRISM was handed 33459994 working-precision words and 3376 shell-pairs - PRISM was handed 33459994 working-precision words and 3376 shell-pairs - PRISM was handed 33459994 working-precision words and 3376 shell-pairs - PRISM was handed 33459994 working-precision words and 3376 shell-pairs - PRISM was handed 33459994 working-precision words and 3376 shell-pairs - PRISM was handed 33459994 working-precision words and 3376 shell-pairs - IPart= 14 NShTot= 154 NBatch= 22 AvBLen= 7.0 - IPart= 2 NShTot= 193 NBatch= 50 AvBLen= 3.9 - IPart= 15 NShTot= 152 NBatch= 22 AvBLen= 6.9 - IPart= 18 NShTot= 150 NBatch= 22 AvBLen= 6.8 - IPart= 3 NShTot= 186 NBatch= 45 AvBLen= 4.1 - IPart= 6 NShTot= 172 NBatch= 32 AvBLen= 5.4 - IPart= 1 NShTot= 200 NBatch= 54 AvBLen= 3.7 - IPart= 7 NShTot= 169 NBatch= 30 AvBLen= 5.6 - IPart= 0 NShTot= 213 NBatch= 66 AvBLen= 3.2 - IPart= 19 NShTot= 149 NBatch= 22 AvBLen= 6.8 - IPart= 4 NShTot= 178 NBatch= 37 AvBLen= 4.8 - IPart= 5 NShTot= 175 NBatch= 34 AvBLen= 5.1 - IPart= 11 NShTot= 163 NBatch= 26 AvBLen= 6.3 - IPart= 10 NShTot= 165 NBatch= 27 AvBLen= 6.1 - IPart= 16 NShTot= 152 NBatch= 22 AvBLen= 6.9 - IPart= 9 NShTot= 166 NBatch= 28 AvBLen= 5.9 - IPart= 8 NShTot= 166 NBatch= 28 AvBLen= 5.9 - IPart= 13 NShTot= 160 NBatch= 26 AvBLen= 6.2 - IPart= 17 NShTot= 151 NBatch= 22 AvBLen= 6.9 - IPart= 12 NShTot= 162 NBatch= 26 AvBLen= 6.2 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 2 MaxDer = 2 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 16. - PRISM was handed 33474798 working-precision words and 3081 shell-pairs - PRISM was handed 33474798 working-precision words and 3081 shell-pairs - PRISM was handed 33474798 working-precision words and 3081 shell-pairs - PRISM was handed 33474798 working-precision words and 3081 shell-pairs - PRISM was handed 33474798 working-precision words and 3081 shell-pairs - PRISM was handed 33474798 working-precision words and 3081 shell-pairs - PRISM was handed 33474798 working-precision words and 3081 shell-pairs - PRISM was handed 33474798 working-precision words and 3081 shell-pairs - PRISM was handed 33474798 working-precision words and 3081 shell-pairs - PRISM was handed 33474798 working-precision words and 3081 shell-pairs - PRISM was handed 33474798 working-precision words and 3081 shell-pairs - PRISM was handed 33474798 working-precision words and 3081 shell-pairs - PRISM was handed 33474798 working-precision words and 3081 shell-pairs - PRISM was handed 33474798 working-precision words and 3081 shell-pairs - PRISM was handed 33474798 working-precision words and 3081 shell-pairs - PRISM was handed 33474798 working-precision words and 3081 shell-pairs - PRISM was handed 33474798 working-precision words and 3081 shell-pairs - PRISM was handed 33474798 working-precision words and 3081 shell-pairs - PRISM was handed 33474798 working-precision words and 3081 shell-pairs - PRISM was handed 33474798 working-precision words and 3081 shell-pairs - IPart= 14 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 9 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 1 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 4 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 10 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 12 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 8 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 15 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 2 NShTot= 1914 NBatch= 174 AvBLen= 11.0 - IPart= 5 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 19 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 3 NShTot= 1881 NBatch= 171 AvBLen= 11.0 - IPart= 13 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 0 NShTot= 2068 NBatch= 188 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 11 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 16 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 6 NShTot= 1771 NBatch= 161 AvBLen= 11.0 - PrSmSu: NxtVal= 321. - Polarizability after L701: - 1 2 3 - 1 0.000000D+00 - 2 0.000000D+00 0.000000D+00 - 3 0.000000D+00 0.000000D+00 0.000000D+00 - Dipole Derivatives after L701: - 1 2 3 4 5 - 1 -0.239943D+00 0.712300D+00 0.461616D+00 -0.157709D+00 0.277332D-01 - 2 0.100505D+00 -0.628900D+00 -0.317497D+00 0.277154D-02 -0.106663D+00 - 3 0.491656D-01 -0.998426D-01 -0.180165D+00 -0.829876D-04 0.355654D-01 - 6 7 8 9 10 - 1 0.201654D-01 -0.163035D+01 0.424941D+00 0.527104D+00 -0.143254D-01 - 2 0.237034D-01 -0.653128D-01 -0.915688D+00 0.425990D-01 0.109196D+00 - 3 -0.157621D+00 -0.756974D-01 0.427111D-01 -0.876666D+00 0.113124D+00 - 11 12 13 14 15 - 1 -0.488373D+00 -0.625556D+00 0.119413D+01 0.541423D+00 0.194556D+00 - 2 -0.861495D+00 0.611576D-01 0.137072D+00 0.200970D+00 0.516695D-01 - 3 0.936601D-03 -0.968697D+00 -0.113646D-02 0.225565D-01 0.118149D+00 - 16 17 18 19 20 - 1 0.371953D-01 0.503950D-01 -0.719298D+00 0.283398D+00 -0.850666D+00 - 2 -0.489262D-02 0.927443D-01 0.371614D-01 -0.824227D-01 0.639530D+00 - 3 0.991841D-01 -0.568463D-01 0.673659D+00 -0.167680D-01 -0.898043D-03 - 21 22 23 24 25 - 1 0.154912D+00 -0.902378D-01 0.279799D+00 -0.996637D-01 0.126005D+00 - 2 -0.122171D+00 -0.174642D+00 0.561378D+00 -0.151547D+00 -0.174847D-01 - 3 0.106061D+00 -0.681568D-01 0.123460D-01 0.712965D-01 0.511784D-01 - 26 27 28 29 30 - 1 -0.757007D-01 0.507524D+00 0.405509D+00 -0.726398D+00 -0.483770D+00 - 2 0.813109D-01 0.478947D-01 -0.872588D-01 0.761982D+00 0.288060D+00 - 3 -0.849286D-01 0.710058D+00 -0.448618D-01 0.547754D-01 0.366287D+00 - 31 32 33 - 1 0.863335D-01 0.104545D+00 0.624101D-01 - 2 0.824698D-01 0.174832D+00 0.389696D-01 - 3 -0.105948D+00 0.736245D-01 0.137638D+00 - Hessian after L701: - 1 2 3 4 5 - 1 0.119572D+02 - 2 -0.199197D+01 0.152943D+01 - 3 0.177472D+01 0.291354D+01 0.976855D+01 - 4 -0.754435D+01 0.252657D+01 -0.183938D+01 0.681123D+01 - 5 0.250391D+01 0.105907D+01 -0.437870D+01 -0.268477D+01 -0.773565D+00 - 6 -0.182911D+01 -0.436021D+01 -0.507853D+01 0.183286D+01 0.409935D+01 - 7 0.192368D+00 -0.480663D-01 0.499443D-02 0.149475D+00 0.230028D-01 - 8 -0.407099D-01 -0.108218D+00 0.728141D-03 0.418208D-01 -0.826008D-01 - 9 0.301913D-01 -0.173204D-02 -0.111171D+00 -0.125679D-01 0.209990D-02 - 10 0.499726D+00 0.157821D-01 0.247467D+00 0.353494D+00 0.144148D+00 - 11 -0.350392D-01 -0.293110D+00 -0.110540D-01 0.965016D-01 -0.166730D+00 - 12 0.162693D+00 0.647467D-02 -0.234579D+00 0.353461D-01 0.140580D-01 - 13 0.281429D-01 0.419607D-02 0.574329D-02 0.238043D-01 0.685996D-02 - 14 0.506094D-02 -0.642725D-02 0.160636D-02 0.815494D-02 -0.436100D-02 - 15 0.352263D-02 0.102105D-02 -0.753636D-02 0.117313D-03 0.337665D-03 - 16 0.312080D-01 -0.658228D-02 -0.101803D-01 0.144968D-01 0.291685D-02 - 17 -0.565608D-02 -0.168547D-01 0.890152D-03 0.525718D-02 -0.103728D-01 - 18 -0.358021D-01 0.119443D-02 -0.945150D-02 -0.288275D-01 -0.411979D-02 - 19 0.189089D-01 -0.106150D-01 0.320745D-02 0.249791D-01 -0.421128D-02 - 20 -0.261826D-01 -0.194207D-02 -0.505352D-02 -0.227849D-01 -0.710925D-02 - 21 0.514619D-02 -0.237606D-02 -0.986869D-02 0.177652D-02 -0.624038D-03 - 22 0.541092D-01 0.422934D-01 0.217196D-01 0.108787D-01 0.272183D-01 - 23 0.699647D-01 -0.122948D-01 0.158165D-01 0.440262D-01 0.155517D-01 - 24 0.192965D-01 0.380104D-02 -0.455097D-01 -0.114292D-02 -0.241532D-02 - 25 0.193451D-01 -0.205063D-02 0.376239D-01 0.261298D-01 0.108667D-01 - 26 -0.623927D-02 -0.240046D-01 -0.602816D-02 0.934215D-02 -0.170387D-01 - 27 0.488838D-01 -0.912371D-04 0.212743D-01 0.384304D-01 0.918649D-02 - 28 -0.513867D+01 -0.507523D+00 -0.288156D+00 0.944385D-01 -0.906659D-01 - 29 -0.420492D+00 -0.208637D+01 0.150480D+01 -0.122193D+00 0.362523D-01 - 30 -0.263416D+00 0.146988D+01 -0.430040D+01 -0.133283D-01 0.264229D+00 - 31 -0.118009D+00 -0.220300D-01 0.422456D-01 0.354210D-01 0.607226D-01 - 32 -0.526477D-01 -0.392827D-01 -0.365406D-01 0.980785D-01 -0.490957D-01 - 33 0.838813D-01 -0.315069D-01 0.722237D-02 -0.132826D-01 -0.339860D-02 - 6 7 8 9 10 - 6 0.534138D+01 - 7 -0.326005D-01 0.878915D+01 - 8 -0.272837D-02 0.600716D+00 0.108751D+02 - 9 -0.861321D-01 0.987344D+00 -0.263396D+00 0.104454D+02 - 10 0.714189D-01 -0.178077D+01 -0.103514D+01 -0.165362D+01 0.818617D+01 - 11 0.199833D-01 -0.102739D+01 -0.398060D+01 0.640163D+00 0.133087D+01 - 12 -0.178430D+00 -0.167659D+01 0.651898D+00 -0.331958D+01 0.112671D+01 - 13 -0.104058D-02 -0.143187D+01 0.804094D+00 0.313682D+00 0.392526D-01 - 14 0.254882D-03 0.759901D+00 -0.257604D+01 0.125617D+00 0.469647D-01 - 15 -0.614660D-02 0.280940D+00 0.117267D+00 -0.291276D+01 0.283591D-01 - 16 -0.919012D-02 -0.305392D+01 0.500426D-03 0.197642D+00 0.930585D-02 - 17 -0.213886D-02 -0.536055D-02 -0.303059D+01 -0.131411D+00 -0.282930D-02 - 18 0.809260D-03 0.312240D+00 -0.149502D+00 -0.110270D+01 0.259194D-01 - 19 -0.271961D-02 -0.296893D+01 -0.404494D+00 0.962859D-01 -0.121716D-02 - 20 0.118166D-02 -0.314145D+00 -0.117996D+01 -0.338764D+00 0.609495D-02 - 21 -0.106196D-01 0.757049D-01 -0.313696D+00 -0.296047D+01 0.916184D-02 - 22 0.200071D-02 0.614678D-02 0.933629D-03 -0.309694D-02 -0.305155D+01 - 23 -0.652286D-04 0.139297D-01 0.642779D-01 -0.212898D-01 -0.708778D+00 - 24 -0.220360D-01 0.139046D-01 -0.406963D-01 0.127625D-01 0.148386D+00 - 25 0.183113D-01 0.153751D-01 -0.364027D-02 0.366676D-01 -0.317494D+01 - 26 0.284518D-02 -0.123536D-02 0.105015D-01 -0.258391D-01 -0.271792D-01 - 27 -0.116659D-02 0.296837D-01 -0.127007D-01 0.420287D-01 0.875282D-01 - 28 -0.255845D-01 0.117517D-01 -0.575098D-02 -0.190997D-03 0.265865D-01 - 29 0.243263D+00 -0.173196D-01 -0.312111D-02 -0.171255D-02 -0.496875D-01 - 30 0.137455D+00 -0.922955D-02 0.245041D-02 -0.783824D-02 -0.183889D-01 - 31 -0.243419D-01 0.712329D-01 0.416744D-01 0.766287D-02 -0.110605D+01 - 32 -0.173852D-02 0.159695D-01 0.112070D-01 0.162643D-01 0.279760D+00 - 33 -0.965846D-01 0.136083D-01 0.103761D-01 0.480132D-03 -0.729394D-01 - 11 12 13 14 15 - 11 0.125591D+02 - 12 0.575399D-01 0.114940D+02 - 13 0.349408D-01 0.146028D-01 0.123542D+01 - 14 0.265075D-01 0.127344D-01 -0.706362D+00 0.262627D+01 - 15 0.170119D-01 0.478511D-02 -0.196329D+00 -0.661996D-01 0.289538D+01 - 16 0.129197D-03 0.566116D-01 -0.119670D-01 -0.303955D-01 -0.132255D+00 - 17 0.143361D-01 -0.187880D-01 -0.410640D-01 0.735094D-01 -0.649440D-01 - 18 -0.126960D-01 0.524737D-01 -0.136095D+00 -0.538945D-01 -0.524482D-01 - 19 0.317875D-01 0.733313D-02 0.542660D-01 -0.111491D+00 0.951889D-02 - 20 0.588655D-01 -0.256810D-01 -0.113770D+00 -0.132776D+00 -0.119819D-03 - 21 -0.386137D-01 0.169557D-01 0.396189D-02 -0.119955D-01 0.877474D-01 - 22 -0.599367D+00 0.146607D+00 -0.862991D-02 0.122521D-01 0.339357D-02 - 23 -0.154723D+01 -0.453110D+00 0.779362D-02 0.331976D-02 -0.273272D-02 - 24 -0.396885D+00 -0.310228D+01 0.619798D-02 -0.924783D-03 0.811308D-02 - 25 -0.340358D-01 0.145958D+00 -0.288136D-02 0.273531D-03 0.995609D-02 - 26 -0.312573D+01 -0.202413D+00 0.153608D-02 0.610814D-02 0.781251D-03 - 27 -0.235041D+00 -0.121073D+01 0.240873D-02 -0.295640D-02 -0.150768D-02 - 28 -0.148182D-01 0.233696D-02 0.316607D-02 0.292509D-03 -0.652667D-05 - 29 0.337355D-02 0.183942D-02 -0.534669D-02 -0.163731D-02 -0.268952D-03 - 30 0.760532D-02 -0.120946D-01 -0.301216D-02 -0.697658D-03 -0.820316D-03 - 31 0.216425D+00 -0.216071D-01 0.713015D-01 0.153493D-01 -0.721692D-02 - 32 -0.354874D+01 -0.445523D-01 0.712193D-02 -0.144711D-01 -0.215360D-02 - 33 -0.480136D-01 -0.351050D+01 -0.101194D-01 -0.354449D-02 -0.148028D-01 - 16 17 18 19 20 - 16 0.296097D+01 - 17 0.803963D-02 0.299915D+01 - 18 -0.622383D-01 0.809507D-01 0.107011D+01 - 19 0.641761D-01 0.386356D-01 -0.403000D-01 0.279919D+01 - 20 0.240847D-01 -0.139997D-01 0.119755D+00 0.501665D+00 0.120239D+01 - 21 -0.282867D-01 0.133734D+00 -0.436222D-01 -0.729444D-01 0.235482D+00 - 22 0.951159D-03 0.151004D-02 -0.313315D-02 0.256930D-02 -0.451759D-01 - 23 0.488234D-02 0.360753D-03 0.224273D-02 -0.431527D-01 0.637794D-01 - 24 0.516535D-02 -0.604940D-02 -0.131597D-02 -0.131146D-02 0.558421D-02 - 25 -0.163219D-01 -0.280800D-03 -0.195228D-01 0.114215D-02 0.167145D-02 - 26 -0.158466D-03 -0.177952D-01 0.690849D-02 0.381305D-02 0.136628D-03 - 27 -0.210683D-01 0.774186D-02 0.801671D-01 0.270258D-02 0.381638D-02 - 28 0.889359D-03 -0.538402D-03 -0.296944D-02 0.168802D-02 -0.278087D-02 - 29 -0.196507D-02 -0.341314D-03 0.553304D-02 -0.330109D-02 0.483091D-02 - 30 -0.144093D-02 0.350173D-03 0.296227D-02 -0.152237D-02 0.275135D-02 - 31 0.211835D-03 0.228671D-02 -0.927155D-02 0.323034D-02 -0.867662D-02 - 32 -0.145189D-02 0.259464D-02 0.362772D-02 0.136448D-02 0.578951D-02 - 33 0.524090D-02 -0.335952D-03 0.301454D-02 -0.250054D-03 0.104798D-02 - 21 22 23 24 25 - 21 0.294011D+01 - 22 -0.125838D-02 0.282171D+01 - 23 0.566213D-02 0.723088D+00 0.157465D+01 - 24 -0.198186D-01 -0.163885D+00 0.265414D+00 0.307546D+01 - 25 0.393622D-02 0.782945D-01 0.450108D-01 -0.435652D-01 0.308837D+01 - 26 -0.664156D-02 0.361140D-01 -0.185928D-01 0.154749D+00 0.744132D-02 - 27 -0.150804D-02 -0.325329D-01 0.156123D+00 -0.561213D-01 -0.204657D-01 - 28 0.352808D-04 0.129122D-01 0.443923D-02 -0.207301D-03 0.287068D-03 - 29 -0.648280D-03 -0.283250D-02 -0.986189D-02 0.102697D-02 -0.270572D-02 - 30 -0.100367D-02 -0.143704D-02 -0.289750D-02 -0.457003D-02 -0.999441D-03 - 31 0.276672D-02 0.726054D-01 -0.161204D+00 0.171614D-01 -0.347932D-01 - 32 -0.282769D-03 -0.196034D+00 -0.133959D+00 0.163954D-01 -0.225505D-01 - 33 0.208965D-02 0.316220D-01 0.348360D-01 0.155323D+00 -0.167901D+00 - 26 27 28 29 30 - 26 0.308887D+01 - 27 0.117195D+00 0.116984D+01 - 28 -0.100994D-02 0.309223D-02 0.499230D+01 - 29 0.331789D-03 -0.619057D-02 0.622806D+00 0.205782D+01 - 30 0.679862D-03 -0.337825D-02 0.309633D+00 -0.174546D+01 0.419725D+01 - 31 -0.224245D-01 -0.138663D+00 -0.534704D-02 0.303721D-02 0.314122D-02 - 32 0.972153D-01 -0.370828D-01 -0.445037D-02 -0.128357D-02 0.110767D-02 - 33 -0.422363D-01 -0.389031D-01 0.201707D-02 -0.217983D-02 -0.755830D-02 - 31 32 33 - 31 0.101020D+01 - 32 -0.125160D+00 0.367002D+01 - 33 0.128122D+00 0.849556D-01 0.350021D+01 - Leave Link 701 at Thu May 23 13:34:49 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:34:50 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 100147. - Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100147 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-08 IAcrcy= 12. - PrismS was handed 670733376 working-precision words and 3208 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5147236 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472071 working-precision words and 3208 shell-pairs - Enter PrismC: IPart= 16 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 2 JobTyp=22 DoJE=F Cont=F. - PrismC was handed 33472071 working-precision words and 3208 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472071 working-precision words and 3208 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=22 DoJE=F Cont=F. - PrismC was handed 33472071 working-precision words and 3208 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472071 working-precision words and 3208 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472071 working-precision words and 3208 shell-pairs - Enter PrismC: IPart= 5 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=22 DoJE=F Cont=F. - PrismC was handed 33472071 working-precision words and 3208 shell-pairs - Enter PrismC: IPart= 13 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472071 working-precision words and 3208 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472071 working-precision words and 3208 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472071 working-precision words and 3208 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472071 working-precision words and 3208 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472071 working-precision words and 3208 shell-pairs - Enter PrismC: IPart= 8 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=22 DoJE=F Cont=F. - PrismC was handed 33472071 working-precision words and 3208 shell-pairs - PrismC was handed 33472071 working-precision words and 3208 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=22 DoJE=F Cont=F. - PrismC was handed 33472071 working-precision words and 3208 shell-pairs - PrismC was handed 33472071 working-precision words and 3208 shell-pairs - Enter PrismC: IPart= 15 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472071 working-precision words and 3208 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472071 working-precision words and 3208 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472071 working-precision words and 3208 shell-pairs - Enter PrismC: IPart= 12 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472071 working-precision words and 3208 shell-pairs - IPart= 12 NShTot= 136532 NShNF= 136532 NShFF= 0 MinMC= 7 - NShCPU= 136532 NBCPU= 5404 AvBCPU= 25.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 149026 NShNF= 149026 NShFF= 0 MinMC= 7 - NShCPU= 149026 NBCPU= 6564 AvBCPU= 22.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 134617 NShNF= 134617 NShFF= 0 MinMC= 7 - NShCPU= 134617 NBCPU= 5791 AvBCPU= 23.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 155949 NShNF= 155949 NShFF= 0 MinMC= 7 - NShCPU= 155949 NBCPU= 6433 AvBCPU= 24.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 136182 NShNF= 136182 NShFF= 0 MinMC= 7 - NShCPU= 136182 NBCPU= 5970 AvBCPU= 22.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 149283 NShNF= 149283 NShFF= 0 MinMC= 7 - NShCPU= 149283 NBCPU= 6404 AvBCPU= 23.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 151218 NShNF= 151218 NShFF= 0 MinMC= 7 - NShCPU= 151218 NBCPU= 6121 AvBCPU= 24.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 305718 NShNF= 305718 NShFF= 0 MinMC= 7 - NShCPU= 305718 NBCPU= 12457 AvBCPU= 24.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 143937 NShNF= 143937 NShFF= 0 MinMC= 7 - NShCPU= 143937 NBCPU= 6388 AvBCPU= 22.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 154774 NShNF= 154774 NShFF= 0 MinMC= 7 - NShCPU= 154774 NBCPU= 6532 AvBCPU= 23.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 139646 NShNF= 139646 NShFF= 0 MinMC= 7 - NShCPU= 139646 NBCPU= 5651 AvBCPU= 24.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 150174 NShNF= 150174 NShFF= 0 MinMC= 7 - NShCPU= 150174 NBCPU= 6014 AvBCPU= 25.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 127500 NShNF= 127500 NShFF= 0 MinMC= 7 - NShCPU= 127500 NBCPU= 5370 AvBCPU= 23.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 141389 NShNF= 141389 NShFF= 0 MinMC= 7 - NShCPU= 141389 NBCPU= 5985 AvBCPU= 23.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 149590 NShNF= 149590 NShFF= 0 MinMC= 7 - NShCPU= 149590 NBCPU= 6414 AvBCPU= 23.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 143012 NShNF= 143012 NShFF= 0 MinMC= 7 - NShCPU= 143012 NBCPU= 5873 AvBCPU= 24.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 158962 NShNF= 158962 NShFF= 0 MinMC= 7 - NShCPU= 158962 NBCPU= 6077 AvBCPU= 26.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 169944 NShNF= 169944 NShFF= 0 MinMC= 7 - NShCPU= 169944 NBCPU= 6223 AvBCPU= 27.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 153908 NShNF= 153908 NShFF= 0 MinMC= 7 - NShCPU= 153908 NBCPU= 6530 AvBCPU= 23.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 154361 NShNF= 154361 NShFF= 0 MinMC= 7 - NShCPU= 154361 NBCPU= 6003 AvBCPU= 25.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5543937 LenVP= 33472072 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=F - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 5 13006 of 15174 points in 17 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 9925 of 10872 points in 11 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10185 of 11032 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9874 of 10444 points in 10 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 9694 of 10882 points in 12 batches and 92 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9924 of 11020 points in 12 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11642 of 12578 points in 13 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 13127 of 14764 points in 15 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 9156 of 10100 points in 11 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 15607 of 17842 points in 19 batches and 115 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11785 of 12224 points in 12 batches and 38 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11157 of 11940 points in 12 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10193 of 10716 points in 11 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10468 of 11260 points in 11 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11913 of 13684 points in 14 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11327 of 12062 points in 12 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10492 of 11374 points in 11 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 13964 of 15808 points in 16 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 11030 of 12010 points in 13 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10400 of 11268 points in 11 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Polarizability after L703: - 1 2 3 - 1 0.000000D+00 - 2 0.000000D+00 0.000000D+00 - 3 0.000000D+00 0.000000D+00 0.000000D+00 - Dipole Derivatives after L703: - 1 2 3 4 5 - 1 -0.239943D+00 0.712300D+00 0.461616D+00 -0.157709D+00 0.277332D-01 - 2 0.100505D+00 -0.628900D+00 -0.317497D+00 0.277154D-02 -0.106663D+00 - 3 0.491656D-01 -0.998426D-01 -0.180165D+00 -0.829876D-04 0.355654D-01 - 6 7 8 9 10 - 1 0.201654D-01 -0.163035D+01 0.424941D+00 0.527104D+00 -0.143254D-01 - 2 0.237034D-01 -0.653128D-01 -0.915688D+00 0.425990D-01 0.109196D+00 - 3 -0.157621D+00 -0.756974D-01 0.427111D-01 -0.876666D+00 0.113124D+00 - 11 12 13 14 15 - 1 -0.488373D+00 -0.625556D+00 0.119413D+01 0.541423D+00 0.194556D+00 - 2 -0.861495D+00 0.611576D-01 0.137072D+00 0.200970D+00 0.516695D-01 - 3 0.936601D-03 -0.968697D+00 -0.113646D-02 0.225565D-01 0.118149D+00 - 16 17 18 19 20 - 1 0.371953D-01 0.503950D-01 -0.719298D+00 0.283398D+00 -0.850666D+00 - 2 -0.489262D-02 0.927443D-01 0.371614D-01 -0.824227D-01 0.639530D+00 - 3 0.991841D-01 -0.568463D-01 0.673659D+00 -0.167680D-01 -0.898043D-03 - 21 22 23 24 25 - 1 0.154912D+00 -0.902378D-01 0.279799D+00 -0.996637D-01 0.126005D+00 - 2 -0.122171D+00 -0.174642D+00 0.561378D+00 -0.151547D+00 -0.174847D-01 - 3 0.106061D+00 -0.681568D-01 0.123460D-01 0.712965D-01 0.511784D-01 - 26 27 28 29 30 - 1 -0.757007D-01 0.507524D+00 0.405509D+00 -0.726398D+00 -0.483770D+00 - 2 0.813109D-01 0.478947D-01 -0.872588D-01 0.761982D+00 0.288060D+00 - 3 -0.849286D-01 0.710058D+00 -0.448618D-01 0.547754D-01 0.366287D+00 - 31 32 33 - 1 0.863335D-01 0.104545D+00 0.624101D-01 - 2 0.824698D-01 0.174832D+00 0.389696D-01 - 3 -0.105948D+00 0.736245D-01 0.137638D+00 - Hessian after L703: - 1 2 3 4 5 - 1 0.800616D-01 - 2 0.523277D-02 0.627017D+00 - 3 -0.167749D+00 0.538022D-01 0.355918D+00 - 4 -0.342396D-01 -0.991228D-01 0.733054D-01 0.374573D-01 - 5 -0.839788D-01 -0.343629D+00 0.140748D+00 0.994121D-01 0.389183D+00 - 6 0.755537D-01 0.173643D+00 -0.136201D+00 -0.610448D-01 -0.169751D+00 - 7 -0.604272D-03 -0.125564D-03 -0.306246D-03 0.485049D-04 0.204730D-03 - 8 -0.849699D-03 -0.216903D-03 -0.346318D-03 -0.883625D-05 0.392053D-03 - 9 -0.108406D-02 -0.432406D-03 -0.333204D-03 0.617103D-04 0.381349D-03 - 10 -0.113193D-02 -0.137415D-02 0.171527D-03 0.926995D-03 0.964032D-03 - 11 0.411768D-02 0.139849D-02 0.104976D-02 -0.350143D-03 -0.150088D-02 - 12 -0.225616D-02 -0.481137D-03 0.522128D-03 0.406098D-03 0.775812D-03 - 13 -0.493254D-03 -0.189504D-03 -0.146800D-03 0.139100D-04 0.240680D-03 - 14 0.219212D-03 0.100454D-03 0.754057D-04 -0.417144D-05 -0.107938D-03 - 15 0.375044D-03 0.795354D-04 0.950898D-04 -0.183866D-04 -0.124379D-03 - 16 0.109104D-03 0.110965D-03 -0.145709D-04 -0.144067D-04 -0.109588D-03 - 17 -0.487382D-05 -0.658487D-04 0.231676D-04 0.978449D-05 -0.368625D-05 - 18 0.198337D-03 -0.451165D-04 0.186723D-04 0.611280D-05 0.790347D-05 - 19 -0.117873D-03 -0.224293D-03 0.464875D-04 0.738410D-04 0.124731D-03 - 20 0.169399D-03 0.163242D-03 0.203153D-05 -0.225623D-04 -0.121598D-03 - 21 0.358179D-04 0.312300D-04 0.000000D+00 -0.193020D-04 -0.302963D-04 - 22 0.112295D-02 0.117744D-02 -0.919614D-05 -0.203086D-03 -0.789494D-03 - 23 0.341265D-03 0.103822D-02 -0.112674D-03 -0.358483D-03 -0.390487D-03 - 24 0.343595D-03 0.306864D-03 -0.177100D-04 0.183339D-04 -0.208560D-03 - 25 -0.171053D-02 -0.658028D-03 -0.133025D-03 0.198456D-03 0.708000D-03 - 26 -0.442477D-03 0.595313D-04 -0.571880D-05 0.138436D-03 0.253034D-03 - 27 -0.797845D-03 -0.385476D-03 -0.143193D-03 0.751998D-04 0.414307D-03 - 28 -0.311894D-01 0.930822D-01 0.990335D-01 0.398507D-03 -0.159393D-01 - 29 0.762619D-01 -0.284836D+00 -0.195485D+00 0.220869D-03 -0.459182D-01 - 30 0.971163D-01 -0.228233D+00 -0.220284D+00 -0.114586D-01 0.291639D-01 - 31 -0.118068D-01 0.209094D-02 -0.419769D-02 -0.466044D-02 -0.837095D-03 - 32 -0.106645D-02 -0.102993D-02 0.248898D-03 0.858365D-04 0.184409D-02 - 33 -0.173530D-02 0.171409D-02 0.425590D-03 -0.133173D-02 -0.137701D-02 - 6 7 8 9 10 - 6 0.113463D+00 - 7 -0.150303D-03 0.502037D+00 - 8 -0.279003D-03 0.245453D-01 0.562032D+00 - 9 -0.277662D-03 0.424387D-01 -0.168318D-01 0.550969D+00 - 10 -0.382954D-03 -0.151164D+00 0.314660D-01 0.482803D-01 0.576940D+00 - 11 0.875493D-03 0.374248D-01 -0.938914D-01 -0.272120D-01 -0.109138D-01 - 12 -0.422525D-04 0.526374D-01 -0.257281D-01 -0.115787D+00 0.140858D-01 - 13 -0.137444D-03 -0.233641D+00 -0.112364D+00 -0.498287D-01 -0.217151D-01 - 14 0.821067D-04 -0.113251D+00 -0.114352D+00 -0.290238D-01 0.136222D-01 - 15 0.113853D-03 -0.505908D-01 -0.292617D-01 -0.602439D-01 0.177418D-01 - 16 -0.159990D-04 -0.555757D-01 0.394722D-02 -0.486044D-01 0.513760D-02 - 17 -0.171067D-05 0.406799D-02 -0.501513D-01 0.247727D-01 -0.271031D-02 - 18 0.711415D-04 -0.477985D-01 0.243877D-01 -0.307181D+00 -0.211981D-02 - 19 -0.717299D-04 -0.523179D-01 0.368283D-01 -0.897457D-02 -0.467462D-02 - 20 0.660929D-04 0.374183D-01 -0.299898D+00 0.544450D-01 0.248692D-02 - 21 0.346859D-05 -0.904816D-02 0.550373D-01 -0.595292D-01 0.261222D-02 - 22 0.343451D-03 -0.424712D-02 0.254580D-01 -0.434590D-02 -0.473117D-01 - 23 0.603221D-04 0.108832D-02 -0.114613D-01 0.203726D-02 0.429659D-01 - 24 0.327554D-04 0.216120D-02 -0.206762D-01 0.365824D-02 -0.778941D-02 - 25 -0.176754D-03 0.416199D-02 -0.167922D-02 0.262713D-01 -0.535234D-01 - 26 -0.107824D-03 -0.320024D-02 0.928417D-03 -0.144974D-01 0.624425D-02 - 27 -0.149305D-03 -0.281756D-02 0.105487D-02 -0.162916D-01 -0.462121D-01 - 28 -0.130617D-01 -0.397800D-05 0.438280D-05 0.541680D-03 0.267207D-03 - 29 -0.393744D-02 -0.970619D-04 -0.304155D-03 -0.123851D-03 0.157920D-03 - 30 0.226574D-01 -0.304673D-04 0.128183D-03 0.923417D-04 0.370843D-04 - 31 -0.855552D-03 -0.869354D-02 -0.734783D-02 -0.475609D-02 -0.303752D+00 - 32 -0.650099D-03 0.119245D-01 0.692265D-02 0.648496D-02 -0.829090D-01 - 33 0.329272D-03 0.135048D-01 0.125150D-01 0.492401D-02 -0.264244D-01 - 11 12 13 14 15 - 11 0.499437D+00 - 12 -0.319525D-01 0.545701D+00 - 13 -0.112059D-01 -0.492243D-02 0.254314D+00 - 14 0.651957D-02 0.313143D-02 0.121376D+00 0.121796D+00 - 15 0.972620D-02 0.341807D-02 0.521457D-01 0.339920D-01 0.629773D-01 - 16 -0.280698D-02 0.277017D-01 -0.453751D-02 0.396173D-02 -0.266011D-01 - 17 0.677189D-03 -0.128145D-01 -0.233308D-02 0.119993D-02 -0.174783D-01 - 18 0.164394D-02 -0.159713D-01 -0.151344D-02 0.762378D-03 -0.636133D-02 - 19 0.263083D-01 -0.560283D-02 0.479689D-02 -0.266176D-01 0.667696D-02 - 20 -0.957087D-02 0.174693D-02 0.222195D-02 -0.155908D-01 0.381360D-02 - 21 -0.189885D-01 0.375473D-02 0.167468D-02 -0.835111D-02 0.797394D-03 - 22 0.389653D-01 -0.721282D-02 0.818906D-03 -0.356355D-03 -0.106899D-02 - 23 -0.288204D+00 0.564022D-01 0.129204D-03 0.891922D-03 0.118853D-03 - 24 0.563354D-01 -0.607882D-01 -0.867513D-03 0.808034D-03 0.655325D-03 - 25 0.653375D-02 -0.469241D-01 0.103748D-02 -0.836311D-03 -0.518714D-03 - 26 -0.481325D-01 0.237908D-01 -0.343465D-03 0.325690D-03 0.822800D-03 - 27 0.242688D-01 -0.311289D+00 0.149812D-03 0.444378D-03 0.673997D-03 - 28 0.145432D-04 -0.502124D-03 0.195428D-03 -0.435818D-04 -0.108874D-03 - 29 0.542393D-03 0.221446D-03 -0.125234D-03 0.501072D-04 0.528008D-04 - 30 -0.393822D-03 -0.137153D-03 0.721909D-04 -0.253549D-04 -0.235996D-04 - 31 -0.880875D-01 -0.274105D-01 -0.789860D-03 0.192972D-02 0.196747D-02 - 32 -0.672756D-01 -0.150924D-01 0.259281D-02 -0.832367D-03 -0.174136D-02 - 33 -0.153528D-01 -0.493805D-01 0.337401D-02 -0.189541D-02 -0.210226D-02 - 16 17 18 19 20 - 16 0.594474D-01 - 17 -0.638251D-02 0.494864D-01 - 18 0.496081D-01 -0.255149D-01 0.334044D+00 - 19 -0.210865D-02 0.588816D-02 -0.114159D-02 0.566391D-01 - 20 -0.215832D-03 -0.143484D-02 0.601020D-03 -0.433788D-01 0.325043D+00 - 21 -0.388777D-02 0.318766D-01 -0.540423D-02 0.652043D-02 -0.585175D-01 - 22 0.852534D-03 -0.597561D-03 -0.632780D-04 -0.371205D-02 0.140271D-02 - 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31 32 33 - 31 0.336512D+00 - 32 0.982328D-01 0.814702D-01 - 33 0.393343D-01 0.137636D-01 0.497016D-01 - Leave Link 703 at Thu May 23 13:35:59 2019, MaxMem= 671088640 cpu: 1390.1 elap: 69.5 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 1098 IFLen = 41 - IFFLen= 561 IFFFLn= 0 IEDerv= 1098 - LEDerv= 1637 IFroze= 3143 ICStrt= 98757 - Dipole =-1.63156330D-01 8.19329768D-01 2.03164660D-01 - DipoleDeriv =-2.39942628D-01 1.00504671D-01 4.91655785D-02 - 7.12300341D-01-6.28900390D-01-9.98425873D-02 - 4.61616206D-01-3.17497345D-01-1.80164613D-01 - -1.57709224D-01 2.77154024D-03-8.29876158D-05 - 2.77332146D-02-1.06663184D-01 3.55654480D-02 - 2.01653974D-02 2.37034170D-02-1.57621361D-01 - -1.63035157D+00-6.53128349D-02-7.56973745D-02 - 4.24941102D-01-9.15687798D-01 4.27110837D-02 - 5.27104353D-01 4.25989966D-02-8.76665889D-01 - -1.43254266D-02 1.09195593D-01 1.13123711D-01 - -4.88372726D-01-8.61495285D-01 9.36601030D-04 - -6.25555736D-01 6.11576431D-02-9.68697463D-01 - 1.19412635D+00 1.37072185D-01-1.13645569D-03 - 5.41423409D-01 2.00969680D-01 2.25564669D-02 - 1.94556051D-01 5.16694986D-02 1.18149072D-01 - 3.71952500D-02-4.89262330D-03 9.91841120D-02 - 5.03949639D-02 9.27442809D-02-5.68463331D-02 - -7.19298279D-01 3.71614247D-02 6.73659234D-01 - 2.83397643D-01-8.24226759D-02-1.67679708D-02 - -8.50666021D-01 6.39529678D-01-8.98042558D-04 - 1.54911502D-01-1.22171281D-01 1.06061278D-01 - -9.02377840D-02-1.74642209D-01-6.81568031D-02 - 2.79798538D-01 5.61377840D-01 1.23460135D-02 - -9.96637014D-02-1.51547056D-01 7.12964716D-02 - 1.26005052D-01-1.74846553D-02 5.11784232D-02 - -7.57006683D-02 8.13109317D-02-8.49286454D-02 - 5.07523828D-01 4.78947044D-02 7.10058272D-01 - 4.05508876D-01-8.72588288D-02-4.48618272D-02 - -7.26397589D-01 7.61982342D-01 5.47754497D-02 - -4.83769732D-01 2.88060421D-01 3.66287241D-01 - 8.63334623D-02 8.24698381D-02-1.05948406D-01 - 1.04545436D-01 1.74831905D-01 7.36245455D-02 - 6.24101110D-02 3.89695755D-02 1.37637758D-01 - Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 - 0.00000000D+00 0.00000000D+00 0.00000000D+00 - Quadrupole = 1.62991782D-01 8.36992827D-01-9.99984609D-01 - -3.54251101D+00-6.80703449D-01 3.46338258D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000179939 0.004557347 0.017849961 - 2 8 0.003010793 -0.009124581 -0.004181764 - 3 6 0.013000665 0.006314567 0.001444878 - 4 6 0.006443292 -0.019326642 -0.010207031 - 5 1 0.003461973 -0.001064923 -0.001717089 - 6 1 -0.000166967 0.000435940 0.000347708 - 7 1 -0.000270618 0.000356047 0.000775787 - 8 1 -0.014721488 -0.009084894 -0.004205606 - 9 1 -0.007254138 -0.004988888 -0.003032625 - 10 1 0.005823904 0.003063139 -0.010988331 - 11 1 -0.009507355 0.028862889 0.013914111 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.028862889 RMS 0.009344248 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-2 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000179939 0.004557347 -0.017849961 - 2 8 0.003010793 -0.009124582 0.004181764 - 3 6 0.013000665 0.006314567 -0.001444878 - 4 6 0.006443292 -0.019326643 0.010207031 - 5 1 0.003461973 -0.001064923 0.001717089 - 6 1 -0.000166967 0.000435940 -0.000347708 - 7 1 -0.000270618 0.000356047 -0.000775787 - 8 1 -0.014721488 -0.009084894 0.004205606 - 9 1 -0.007254138 -0.004988888 0.003032625 - 10 1 0.005823904 0.003063139 0.010988331 - 11 1 -0.009507354 0.028862889 -0.013914111 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.028862889 RMS 0.009344248 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.800616D-01 - 2 0.523277D-02 0.627017D+00 - 3 0.167749D+00 -0.538022D-01 0.355918D+00 - 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13 -0.112059D-01 0.492243D-02 0.254314D+00 - 14 0.651957D-02 -0.313143D-02 0.121376D+00 0.121796D+00 - 15 -0.972620D-02 0.341807D-02 -0.521457D-01 -0.339920D-01 0.629773D-01 - 16 -0.280698D-02 -0.277017D-01 -0.453751D-02 0.396173D-02 0.266011D-01 - 17 0.677189D-03 0.128145D-01 -0.233308D-02 0.119993D-02 0.174783D-01 - 18 -0.164394D-02 -0.159713D-01 0.151344D-02 -0.762378D-03 -0.636133D-02 - 19 0.263083D-01 0.560283D-02 0.479689D-02 -0.266176D-01 -0.667696D-02 - 20 -0.957087D-02 -0.174693D-02 0.222195D-02 -0.155908D-01 -0.381360D-02 - 21 0.189885D-01 0.375473D-02 -0.167468D-02 0.835111D-02 0.797394D-03 - 22 0.389653D-01 0.721282D-02 0.818906D-03 -0.356355D-03 0.106899D-02 - 23 -0.288204D+00 -0.564022D-01 0.129204D-03 0.891922D-03 -0.118853D-03 - 24 -0.563354D-01 -0.607882D-01 0.867513D-03 -0.808034D-03 0.655325D-03 - 25 0.653375D-02 0.469241D-01 0.103748D-02 -0.836311D-03 0.518714D-03 - 26 -0.481325D-01 -0.237908D-01 -0.343465D-03 0.325690D-03 -0.822800D-03 - 27 -0.242688D-01 -0.311289D+00 -0.149812D-03 -0.444378D-03 0.673997D-03 - 28 0.145432D-04 0.502124D-03 0.195428D-03 -0.435818D-04 0.108874D-03 - 29 0.542393D-03 -0.221446D-03 -0.125234D-03 0.501072D-04 -0.528008D-04 - 30 0.393822D-03 -0.137153D-03 -0.721909D-04 0.253549D-04 -0.235996D-04 - 31 -0.880875D-01 0.274105D-01 -0.789860D-03 0.192972D-02 -0.196747D-02 - 32 -0.672756D-01 0.150924D-01 0.259281D-02 -0.832367D-03 0.174136D-02 - 33 0.153528D-01 -0.493805D-01 -0.337401D-02 0.189541D-02 -0.210226D-02 - 16 17 18 19 20 - 16 0.594474D-01 - 17 -0.638251D-02 0.494864D-01 - 18 -0.496081D-01 0.255149D-01 0.334044D+00 - 19 -0.210865D-02 0.588816D-02 0.114159D-02 0.566391D-01 - 20 -0.215832D-03 -0.143484D-02 -0.601020D-03 -0.433788D-01 0.325043D+00 - 21 0.388777D-02 -0.318766D-01 -0.540423D-02 -0.652043D-02 0.585175D-01 - 22 0.852534D-03 -0.597561D-03 0.632780D-04 -0.371205D-02 0.140271D-02 - 23 -0.114581D-03 0.129469D-03 0.455259D-03 0.203040D-02 0.811849D-03 - 24 0.912436D-03 -0.206116D-04 0.549448D-03 -0.369288D-02 0.176510D-02 - 25 -0.392530D-02 0.216198D-02 -0.286992D-02 0.910424D-03 -0.104085D-03 - 26 0.257879D-02 -0.325704D-03 0.183472D-02 -0.804013D-03 0.211558D-03 - 27 -0.323658D-02 0.156737D-02 -0.100995D-03 0.139947D-03 0.407114D-03 - 28 0.141494D-04 0.204674D-04 0.915751D-04 0.155204D-03 -0.145052D-03 - 29 0.119033D-04 0.373187D-04 -0.298797D-04 0.425990D-04 -0.114663D-05 - 30 -0.856244D-05 0.334868D-04 -0.520191D-04 -0.183567D-04 0.246688D-04 - 31 0.600806D-03 -0.120051D-03 -0.457514D-04 0.355626D-03 0.167050D-03 - 32 -0.981102D-03 0.451078D-03 -0.417248D-03 -0.197808D-03 0.387388D-03 - 33 0.518655D-03 -0.717284D-03 0.387836D-03 0.102444D-02 -0.396416D-04 - 21 22 23 24 25 - 21 0.609217D-01 - 22 -0.330548D-02 0.569972D-01 - 23 0.189280D-02 -0.403698D-01 0.319737D+00 - 24 -0.160643D-02 -0.433263D-02 0.611688D-01 0.588911D-01 - 25 0.781610D-03 -0.300204D-02 -0.138591D-02 0.814754D-03 0.619523D-01 - 26 -0.641441D-04 0.741481D-02 0.365311D-03 -0.318974D-01 -0.819740D-02 - 27 0.443333D-03 0.151724D-02 0.477955D-03 -0.412486D-02 -0.512633D-01 - 28 0.977653D-04 -0.633834D-03 -0.754276D-03 -0.855851D-04 0.223091D-03 - 29 0.107408D-04 0.111003D-04 -0.284660D-03 -0.519234D-04 0.661324D-05 - 30 -0.128178D-04 0.396111D-04 0.287880D-04 0.118670D-03 0.289536D-04 - 31 0.314011D-03 -0.681822D-03 -0.357202D-02 0.250104D-03 -0.632245D-02 - 32 -0.781618D-03 -0.323162D-01 -0.226335D-01 0.560157D-02 0.345061D-02 - 33 0.631454D-03 -0.627548D-02 -0.551770D-02 0.263158D-02 0.310266D-01 - 26 27 28 29 30 - 26 0.452921D-01 - 27 0.245280D-01 0.338533D+00 - 28 -0.156233D-03 -0.134802D-03 0.313357D-01 - 29 -0.552940D-04 0.294588D-04 -0.772671D-01 0.331151D+00 - 30 -0.113422D-03 -0.506022D-04 0.855061D-01 -0.199157D+00 0.197740D+00 - 31 -0.323245D-02 0.337496D-02 -0.762123D-03 0.776464D-03 0.188649D-03 - 32 0.107789D-02 -0.121303D-02 0.118394D-02 -0.381910D-03 -0.176137D-03 - 33 0.157149D-01 -0.750063D-02 0.427479D-03 -0.728339D-04 -0.479195D-04 - 31 32 33 - 31 0.336512D+00 - 32 0.982328D-01 0.814702D-01 - 33 -0.393343D-01 -0.137636D-01 0.497016D-01 - Cartesian forces in FCRed: - I= 1 X= 1.799387179579D-04 Y= 4.557347223932D-03 Z= -1.784996061796D-02 - I= 2 X= 3.010792606872D-03 Y= -9.124581503422D-03 Z= 4.181763875398D-03 - I= 3 X= 1.300066467466D-02 Y= 6.314566722388D-03 Z= -1.444878375735D-03 - I= 4 X= 6.443292223811D-03 Y= -1.932664250447D-02 Z= 1.020703097133D-02 - I= 5 X= 3.461972696791D-03 Y= -1.064922670134D-03 Z= 1.717088506870D-03 - I= 6 X= -1.669673615281D-04 Y= 4.359397183428D-04 Z= -3.477076687113D-04 - I= 7 X= -2.706176037805D-04 Y= 3.560465800193D-04 Z= -7.757869459303D-04 - I= 8 X= -1.472148848178D-02 Y= -9.084894319455D-03 Z= 4.205605648849D-03 - I= 9 X= -7.254137636575D-03 Y= -4.988887794892D-03 Z= 3.032624763169D-03 - I= 10 X= 5.823904463373D-03 Y= 3.063139233768D-03 Z= 1.098833119808D-02 - I= 11 X= -9.507354299821D-03 Y= 2.886288931367D-02 Z= -1.391411135528D-02 - Cartesian force constants in FCRed: - 1 2 3 4 5 - 1 0.800616D-01 - 2 0.523277D-02 0.627017D+00 - 3 0.167749D+00 -0.538022D-01 0.355918D+00 - 4 -0.342396D-01 -0.991228D-01 -0.733054D-01 0.374573D-01 - 5 -0.839788D-01 -0.343629D+00 -0.140748D+00 0.994121D-01 0.389183D+00 - 6 -0.755537D-01 -0.173643D+00 -0.136201D+00 0.610448D-01 0.169751D+00 - 7 -0.604272D-03 -0.125564D-03 0.306246D-03 0.485049D-04 0.204730D-03 - 8 -0.849699D-03 -0.216903D-03 0.346318D-03 -0.883624D-05 0.392053D-03 - 9 0.108406D-02 0.432406D-03 -0.333204D-03 -0.617103D-04 -0.381349D-03 - 10 -0.113193D-02 -0.137415D-02 -0.171527D-03 0.926995D-03 0.964032D-03 - 11 0.411768D-02 0.139849D-02 -0.104976D-02 -0.350143D-03 -0.150088D-02 - 12 0.225616D-02 0.481137D-03 0.522128D-03 -0.406098D-03 -0.775812D-03 - 13 -0.493254D-03 -0.189504D-03 0.146800D-03 0.139100D-04 0.240680D-03 - 14 0.219212D-03 0.100454D-03 -0.754057D-04 -0.417144D-05 -0.107938D-03 - 15 -0.375044D-03 -0.795354D-04 0.950898D-04 0.183866D-04 0.124379D-03 - 16 0.109104D-03 0.110965D-03 0.145709D-04 -0.144067D-04 -0.109588D-03 - 17 -0.487382D-05 -0.658487D-04 -0.231676D-04 0.978449D-05 -0.368625D-05 - 18 -0.198337D-03 0.451165D-04 0.186723D-04 -0.611280D-05 -0.790347D-05 - 19 -0.117873D-03 -0.224293D-03 -0.464875D-04 0.738410D-04 0.124731D-03 - 20 0.169399D-03 0.163242D-03 -0.203153D-05 -0.225623D-04 -0.121598D-03 - 21 -0.358179D-04 -0.312300D-04 0.000000D+00 0.193020D-04 0.302963D-04 - 22 0.112295D-02 0.117744D-02 0.919614D-05 -0.203086D-03 -0.789494D-03 - 23 0.341265D-03 0.103822D-02 0.112674D-03 -0.358483D-03 -0.390487D-03 - 24 -0.343595D-03 -0.306864D-03 -0.177100D-04 -0.183339D-04 0.208560D-03 - 25 -0.171053D-02 -0.658028D-03 0.133025D-03 0.198456D-03 0.708000D-03 - 26 -0.442477D-03 0.595313D-04 0.571879D-05 0.138436D-03 0.253034D-03 - 27 0.797845D-03 0.385476D-03 -0.143193D-03 -0.751998D-04 -0.414307D-03 - 28 -0.311894D-01 0.930822D-01 -0.990335D-01 0.398507D-03 -0.159393D-01 - 29 0.762619D-01 -0.284836D+00 0.195485D+00 0.220868D-03 -0.459182D-01 - 30 -0.971163D-01 0.228233D+00 -0.220284D+00 0.114586D-01 -0.291639D-01 - 31 -0.118068D-01 0.209094D-02 0.419769D-02 -0.466044D-02 -0.837095D-03 - 32 -0.106645D-02 -0.102993D-02 -0.248898D-03 0.858366D-04 0.184409D-02 - 33 0.173530D-02 -0.171409D-02 0.425590D-03 0.133173D-02 0.137701D-02 - 6 7 8 9 10 - 6 0.113463D+00 - 7 0.150303D-03 0.502037D+00 - 8 0.279003D-03 0.245453D-01 0.562032D+00 - 9 -0.277662D-03 -0.424387D-01 0.168318D-01 0.550969D+00 - 10 0.382954D-03 -0.151164D+00 0.314660D-01 -0.482803D-01 0.576940D+00 - 11 -0.875493D-03 0.374248D-01 -0.938914D-01 0.272120D-01 -0.109138D-01 - 12 -0.422525D-04 -0.526374D-01 0.257281D-01 -0.115787D+00 -0.140858D-01 - 13 0.137444D-03 -0.233641D+00 -0.112364D+00 0.498287D-01 -0.217151D-01 - 14 -0.821067D-04 -0.113251D+00 -0.114352D+00 0.290238D-01 0.136222D-01 - 15 0.113853D-03 0.505908D-01 0.292617D-01 -0.602439D-01 -0.177418D-01 - 16 0.159990D-04 -0.555757D-01 0.394722D-02 0.486044D-01 0.513760D-02 - 17 0.171067D-05 0.406799D-02 -0.501513D-01 -0.247727D-01 -0.271031D-02 - 18 0.711415D-04 0.477985D-01 -0.243877D-01 -0.307181D+00 0.211981D-02 - 19 0.717299D-04 -0.523179D-01 0.368283D-01 0.897457D-02 -0.467462D-02 - 20 -0.660929D-04 0.374183D-01 -0.299898D+00 -0.544450D-01 0.248692D-02 - 21 0.346859D-05 0.904816D-02 -0.550373D-01 -0.595292D-01 -0.261222D-02 - 22 -0.343451D-03 -0.424712D-02 0.254580D-01 0.434590D-02 -0.473117D-01 - 23 -0.603221D-04 0.108832D-02 -0.114613D-01 -0.203726D-02 0.429659D-01 - 24 0.327554D-04 -0.216120D-02 0.206762D-01 0.365824D-02 0.778941D-02 - 25 0.176754D-03 0.416199D-02 -0.167922D-02 -0.262713D-01 -0.535234D-01 - 26 0.107824D-03 -0.320024D-02 0.928417D-03 0.144974D-01 0.624425D-02 - 27 -0.149305D-03 0.281756D-02 -0.105487D-02 -0.162916D-01 0.462121D-01 - 28 0.130617D-01 -0.397800D-05 0.438280D-05 -0.541680D-03 0.267207D-03 - 29 0.393744D-02 -0.970619D-04 -0.304155D-03 0.123851D-03 0.157920D-03 - 30 0.226574D-01 0.304673D-04 -0.128183D-03 0.923417D-04 -0.370843D-04 - 31 0.855552D-03 -0.869354D-02 -0.734783D-02 0.475609D-02 -0.303752D+00 - 32 0.650099D-03 0.119245D-01 0.692265D-02 -0.648496D-02 -0.829090D-01 - 33 0.329272D-03 -0.135048D-01 -0.125150D-01 0.492401D-02 0.264244D-01 - 11 12 13 14 15 - 11 0.499437D+00 - 12 0.319525D-01 0.545701D+00 - 13 -0.112059D-01 0.492243D-02 0.254314D+00 - 14 0.651957D-02 -0.313143D-02 0.121376D+00 0.121796D+00 - 15 -0.972620D-02 0.341807D-02 -0.521457D-01 -0.339920D-01 0.629773D-01 - 16 -0.280698D-02 -0.277017D-01 -0.453751D-02 0.396173D-02 0.266011D-01 - 17 0.677189D-03 0.128145D-01 -0.233308D-02 0.119993D-02 0.174783D-01 - 18 -0.164394D-02 -0.159713D-01 0.151344D-02 -0.762378D-03 -0.636133D-02 - 19 0.263083D-01 0.560283D-02 0.479689D-02 -0.266176D-01 -0.667696D-02 - 20 -0.957087D-02 -0.174693D-02 0.222195D-02 -0.155908D-01 -0.381360D-02 - 21 0.189885D-01 0.375473D-02 -0.167468D-02 0.835111D-02 0.797394D-03 - 22 0.389653D-01 0.721282D-02 0.818906D-03 -0.356355D-03 0.106899D-02 - 23 -0.288204D+00 -0.564022D-01 0.129204D-03 0.891922D-03 -0.118853D-03 - 24 -0.563354D-01 -0.607882D-01 0.867513D-03 -0.808034D-03 0.655325D-03 - 25 0.653375D-02 0.469241D-01 0.103748D-02 -0.836311D-03 0.518714D-03 - 26 -0.481325D-01 -0.237908D-01 -0.343465D-03 0.325690D-03 -0.822800D-03 - 27 -0.242688D-01 -0.311289D+00 -0.149812D-03 -0.444378D-03 0.673997D-03 - 28 0.145432D-04 0.502124D-03 0.195428D-03 -0.435818D-04 0.108874D-03 - 29 0.542393D-03 -0.221446D-03 -0.125234D-03 0.501072D-04 -0.528008D-04 - 30 0.393822D-03 -0.137153D-03 -0.721909D-04 0.253549D-04 -0.235996D-04 - 31 -0.880875D-01 0.274105D-01 -0.789860D-03 0.192972D-02 -0.196747D-02 - 32 -0.672756D-01 0.150924D-01 0.259281D-02 -0.832367D-03 0.174136D-02 - 33 0.153528D-01 -0.493805D-01 -0.337401D-02 0.189541D-02 -0.210226D-02 - 16 17 18 19 20 - 16 0.594474D-01 - 17 -0.638251D-02 0.494864D-01 - 18 -0.496081D-01 0.255149D-01 0.334044D+00 - 19 -0.210865D-02 0.588816D-02 0.114159D-02 0.566391D-01 - 20 -0.215832D-03 -0.143484D-02 -0.601020D-03 -0.433788D-01 0.325043D+00 - 21 0.388777D-02 -0.318766D-01 -0.540423D-02 -0.652043D-02 0.585175D-01 - 22 0.852534D-03 -0.597561D-03 0.632780D-04 -0.371205D-02 0.140271D-02 - 23 -0.114581D-03 0.129469D-03 0.455259D-03 0.203040D-02 0.811849D-03 - 24 0.912436D-03 -0.206116D-04 0.549448D-03 -0.369288D-02 0.176510D-02 - 25 -0.392530D-02 0.216198D-02 -0.286992D-02 0.910424D-03 -0.104085D-03 - 26 0.257879D-02 -0.325704D-03 0.183472D-02 -0.804013D-03 0.211558D-03 - 27 -0.323658D-02 0.156737D-02 -0.100995D-03 0.139947D-03 0.407114D-03 - 28 0.141494D-04 0.204674D-04 0.915751D-04 0.155204D-03 -0.145052D-03 - 29 0.119033D-04 0.373187D-04 -0.298797D-04 0.425990D-04 -0.114663D-05 - 30 -0.856244D-05 0.334868D-04 -0.520191D-04 -0.183567D-04 0.246688D-04 - 31 0.600806D-03 -0.120051D-03 -0.457514D-04 0.355626D-03 0.167050D-03 - 32 -0.981102D-03 0.451078D-03 -0.417248D-03 -0.197808D-03 0.387388D-03 - 33 0.518655D-03 -0.717284D-03 0.387836D-03 0.102444D-02 -0.396416D-04 - 21 22 23 24 25 - 21 0.609217D-01 - 22 -0.330548D-02 0.569972D-01 - 23 0.189280D-02 -0.403698D-01 0.319737D+00 - 24 -0.160643D-02 -0.433263D-02 0.611688D-01 0.588911D-01 - 25 0.781610D-03 -0.300204D-02 -0.138591D-02 0.814754D-03 0.619523D-01 - 26 -0.641441D-04 0.741481D-02 0.365311D-03 -0.318974D-01 -0.819740D-02 - 27 0.443333D-03 0.151724D-02 0.477955D-03 -0.412486D-02 -0.512633D-01 - 28 0.977653D-04 -0.633834D-03 -0.754276D-03 -0.855851D-04 0.223091D-03 - 29 0.107408D-04 0.111003D-04 -0.284660D-03 -0.519234D-04 0.661324D-05 - 30 -0.128178D-04 0.396111D-04 0.287880D-04 0.118670D-03 0.289536D-04 - 31 0.314011D-03 -0.681822D-03 -0.357202D-02 0.250104D-03 -0.632245D-02 - 32 -0.781618D-03 -0.323162D-01 -0.226335D-01 0.560157D-02 0.345061D-02 - 33 0.631454D-03 -0.627548D-02 -0.551770D-02 0.263158D-02 0.310266D-01 - 26 27 28 29 30 - 26 0.452921D-01 - 27 0.245280D-01 0.338533D+00 - 28 -0.156233D-03 -0.134802D-03 0.313357D-01 - 29 -0.552940D-04 0.294588D-04 -0.772671D-01 0.331151D+00 - 30 -0.113422D-03 -0.506022D-04 0.855061D-01 -0.199157D+00 0.197740D+00 - 31 -0.323245D-02 0.337496D-02 -0.762123D-03 0.776464D-03 0.188649D-03 - 32 0.107789D-02 -0.121303D-02 0.118394D-02 -0.381910D-03 -0.176137D-03 - 33 0.157149D-01 -0.750063D-02 0.427479D-03 -0.728339D-04 -0.479195D-04 - 31 32 33 - 31 0.336512D+00 - 32 0.982328D-01 0.814702D-01 - 33 -0.393343D-01 -0.137636D-01 0.497016D-01 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal forces: - 1 - 1 -0.505727D-02 - 2 0.503172D-02 - 3 0.945129D-02 - 4 -0.973659D-02 - 5 -0.205059D-02 - 6 0.275933D-03 - 7 0.232463D-03 - 8 0.504350D-02 - 9 0.364567D-02 - 10 0.865971D-02 - 11 -0.146225D-01 - 12 0.297783D-02 - 13 -0.141908D-03 - 14 -0.531974D-02 - 15 0.123430D-02 - 16 0.182383D-02 - 17 0.171544D-02 - 18 0.162948D-02 - 19 -0.946898D-03 - 20 -0.239924D-02 - 21 0.457341D-02 - 22 -0.355580D-01 - 23 -0.424476D-02 - 24 0.238082D-01 - 25 0.177150D-01 - 26 0.880243D-03 - 27 0.123687D-02 - 28 0.743711D-02 - 29 -0.703253D-02 - 30 -0.339679D-02 - 31 0.552759D-03 - 32 0.251300D-02 - 33 -0.279753D-02 - 34 0.115202D-02 - 35 0.311225D-02 - 36 -0.365024D-02 - 37 0.299311D-03 - 38 0.225955D-02 - 39 -0.141431D-02 - 40 -0.175080D-02 - 41 0.262904D-02 - Internal force constants: - 1 2 3 4 5 - 1 0.498230D+00 - 2 0.215202D-01 0.501299D+00 - 3 0.254278D-04 0.773056D-03 0.202580D-01 - 4 -0.251753D-03 -0.443436D-04 0.237820D-03 0.284407D+00 - 5 -0.140683D-03 -0.634812D-04 0.120387D-03 0.427715D-02 0.340216D+00 - 6 -0.457547D-04 -0.103884D-04 0.131930D-03 0.591137D-02 0.299605D-02 - 7 -0.143900D-03 -0.137717D-04 0.592644D-05 0.620256D-02 0.311067D-02 - 8 0.241870D-03 -0.122121D-03 0.910471D-03 0.611579D-02 0.536654D-03 - 9 -0.527295D-03 -0.921109D-04 0.808015D-03 0.592807D-02 0.530724D-03 - 10 -0.124376D-02 0.470487D-05 0.139566D-02 0.124227D-02 -0.106454D-02 - 11 0.401819D-01 -0.518823D-02 -0.273603D-03 0.914710D-04 -0.222059D-04 - 12 -0.375761D-02 -0.261577D-04 0.430816D-02 0.639524D-04 0.725044D-04 - 13 0.595795D-03 0.901675D-03 -0.371126D-03 -0.268949D-03 -0.262321D-03 - 14 -0.431070D-03 -0.155776D-03 0.742355D-03 0.156968D-01 -0.183569D-03 - 15 0.235321D-03 0.258615D-04 -0.155707D-03 0.150082D-01 -0.537673D-02 - 16 -0.168951D-03 0.393301D-04 -0.315888D-03 0.157175D-01 -0.535931D-02 - 17 0.102240D-03 0.493431D-04 -0.216700D-03 -0.164267D-01 0.569303D-02 - 18 0.262078D-03 0.499815D-04 -0.164396D-03 -0.166790D-01 0.577880D-02 - 19 0.224054D-04 -0.313598D-05 0.938876D-04 -0.162672D-01 0.131624D-03 - 20 -0.446272D-03 -0.995673D-05 -0.965240D-04 0.128577D-01 -0.825013D-03 - 21 0.750386D-03 0.156909D-03 -0.105095D-02 0.124802D-01 -0.854832D-03 - 22 -0.991686D-03 -0.354849D-03 0.716840D-03 0.125442D-02 0.270442D-02 - 23 -0.112833D-03 -0.707822D-04 0.214385D-03 -0.111288D-01 0.357399D-03 - 24 0.123836D-02 0.211194D-03 -0.533375D-03 -0.105509D-01 -0.560969D-03 - 25 -0.370521D-03 0.763362D-04 0.883417D-03 -0.112488D-01 -0.832007D-03 - 26 -0.180702D-02 0.313500D-03 0.410045D-02 -0.484125D-03 0.798345D-05 - 27 0.146073D-02 -0.372291D-03 0.447945D-02 -0.202110D-04 -0.234561D-04 - 28 -0.201393D-01 0.266937D-02 0.337835D-04 -0.113244D-03 -0.102882D-04 - 29 0.201554D-01 -0.267011D-02 0.317434D-03 0.772791D-05 -0.419321D-05 - 30 -0.163875D-03 -0.712318D-05 -0.704972D-04 0.206433D-02 -0.418834D-03 - 31 -0.236772D-03 -0.220267D-04 0.486827D-03 -0.196431D-02 0.343175D-03 - 32 0.464777D-03 0.272413D-04 -0.404859D-03 0.878419D-04 -0.329033D-04 - 33 -0.161068D-03 0.185902D-04 -0.194308D-03 0.200540D-02 -0.386254D-02 - 34 -0.233966D-03 0.368661D-05 0.363016D-03 -0.202324D-02 -0.310053D-02 - 35 0.467584D-03 0.529546D-04 -0.528670D-03 0.289175D-04 -0.347661D-02 - 36 -0.232919D-03 -0.211418D-04 0.324865D-05 0.198713D-02 0.316203D-02 - 37 -0.305816D-03 -0.360454D-04 0.560573D-03 -0.204151D-02 0.392404D-02 - 38 0.395733D-03 0.132227D-04 -0.331113D-03 0.106498D-04 0.354796D-02 - 39 0.819236D-04 0.540099D-04 -0.115869D-03 -0.294713D-03 0.114914D-03 - 40 0.752839D-04 0.459012D-04 -0.350924D-03 0.819762D-02 -0.975965D-04 - 41 0.213508D-03 0.379188D-04 -0.126335D-03 -0.772301D-02 0.000000D+00 - 6 7 8 9 10 - 6 0.345043D+00 - 7 0.270635D-02 0.344077D+00 - 8 0.563347D-03 -0.100279D-02 0.338527D+00 - 9 -0.984459D-03 0.495472D-03 0.132636D-02 0.349688D+00 - 10 0.347084D-03 0.259082D-03 0.764324D-02 0.504030D-02 0.359451D+00 - 11 0.341315D-04 0.157705D-04 -0.248630D-03 -0.163758D-04 0.130727D-03 - 12 0.683013D-04 0.654807D-04 0.158999D-03 0.703900D-04 -0.765108D-03 - 13 -0.145950D-03 -0.248586D-03 0.815872D-03 -0.233541D-03 0.370795D-03 - 14 -0.570824D-02 -0.565203D-02 -0.139495D-02 -0.113708D-02 0.304705D-02 - 15 0.107609D-02 -0.546392D-02 -0.746941D-03 0.390182D-02 -0.792818D-03 - 16 -0.555215D-02 0.857295D-03 0.429450D-02 -0.819574D-03 -0.897383D-03 - 17 0.538920D-02 0.257481D-03 0.257546D-03 -0.108431D-02 -0.851713D-03 - 18 0.243991D-03 0.550226D-02 -0.109275D-02 0.239064D-03 -0.829543D-03 - 19 0.516587D-02 0.519175D-02 -0.144808D-02 -0.123563D-02 0.241965D-03 - 20 -0.480960D-03 0.260524D-02 -0.175031D-02 -0.132631D-02 -0.542098D-02 - 21 0.261566D-02 -0.468742D-03 -0.781330D-03 -0.517936D-03 -0.449880D-02 - 22 -0.111581D-02 -0.828442D-03 -0.696393D-02 -0.709949D-02 -0.394583D-02 - 23 -0.851178D-03 -0.875325D-03 0.312122D-02 0.315652D-02 -0.381086D-03 - 24 0.430351D-03 -0.112667D-02 0.814947D-02 0.132468D-03 0.866495D-02 - 25 -0.108858D-02 0.430822D-03 0.439529D-03 0.704749D-02 0.788776D-02 - 26 -0.674124D-04 -0.267914D-04 0.108085D-03 0.304504D-03 0.102401D-02 - 27 0.232924D-04 -0.208625D-04 0.446570D-03 -0.141240D-04 -0.669781D-03 - 28 -0.110880D-03 0.200768D-04 -0.262903D-03 0.203712D-03 -0.334691D-04 - 29 -0.568178D-04 0.628372D-04 -0.556849D-03 0.213308D-03 -0.232883D-04 - 30 0.409327D-02 -0.373126D-02 -0.148510D-02 0.352397D-02 -0.403226D-02 - 31 0.364776D-02 -0.415921D-02 -0.369531D-02 0.765330D-03 0.371203D-02 - 32 0.343561D-02 -0.347022D-02 0.346465D-02 -0.275244D-02 0.363466D-03 - 33 0.389269D-03 0.353218D-02 -0.350889D-03 0.301053D-02 -0.448336D-02 - 34 -0.562363D-04 0.310423D-02 -0.256110D-02 0.251891D-03 0.326093D-02 - 35 -0.268392D-03 0.379322D-02 0.459887D-02 -0.326588D-02 -0.876339D-04 - 36 -0.312769D-02 0.402706D-04 -0.908065D-03 0.251883D-02 -0.365689D-02 - 37 -0.357320D-02 -0.387678D-03 -0.311828D-02 -0.239813D-03 0.408740D-02 - 38 -0.378535D-02 0.301310D-03 0.404169D-02 -0.375758D-02 0.738832D-03 - 39 0.799789D-03 -0.975037D-03 -0.287217D-02 0.228398D-02 0.836139D-04 - 40 -0.367645D-04 0.108832D-02 -0.155039D-02 -0.303392D-02 -0.150274D-02 - 41 -0.977663D-03 -0.339414D-04 0.380199D-02 0.136043D-02 0.151880D-02 - 11 12 13 14 15 - 11 0.975861D-01 - 12 -0.103497D-01 0.565480D-02 - 13 0.334893D-02 -0.452990D-02 0.850052D-03 - 14 -0.872565D-04 0.231849D-03 -0.409465D-03 0.100346D+00 - 15 0.441134D-04 0.688206D-05 -0.148040D-04 -0.209338D-01 0.100849D+00 - 16 0.110696D-03 -0.494966D-04 -0.238993D-03 -0.203407D-01 -0.190456D-01 - 17 -0.290302D-04 -0.944840D-04 0.227141D-03 -0.389577D-01 -0.394351D-01 - 18 -0.131645D-04 -0.841205D-04 0.323292D-03 -0.386082D-01 0.138272D-01 - 19 -0.294919D-04 -0.225347D-04 0.154301D-03 0.149136D-01 -0.393802D-01 - 20 0.416860D-04 0.102120D-03 -0.792528D-03 -0.594454D-02 -0.434565D-02 - 21 -0.356756D-04 -0.115070D-03 0.840302D-03 -0.658622D-02 0.128779D-01 - 22 0.260030D-03 0.286392D-03 -0.163642D-02 0.145806D-01 -0.747453D-02 - 23 0.291203D-04 0.393740D-04 -0.112828D-03 0.436538D-02 -0.318982D-02 - 24 -0.151493D-03 -0.210440D-03 0.156965D-02 -0.228098D-02 0.484326D-02 - 25 -0.171401D-03 -0.124578D-03 0.291583D-03 -0.320625D-02 -0.438879D-02 - 26 0.115657D-03 -0.481242D-03 -0.777661D-03 0.862994D-04 -0.364533D-03 - 27 0.294187D-02 0.303886D-02 -0.413316D-02 0.846942D-04 0.767155D-05 - 28 -0.486568D-01 0.474774D-02 -0.122611D-02 -0.589451D-04 -0.163656D-03 - 29 0.489090D-01 -0.472238D-02 0.154987D-02 -0.881404D-04 -0.116897D-03 - 30 -0.465973D-05 0.292146D-04 -0.126287D-03 -0.159283D-02 0.636546D-02 - 31 -0.471015D-04 -0.130034D-04 -0.110448D-04 0.187915D-02 0.431841D-02 - 32 0.770787D-05 0.338250D-04 0.175927D-03 0.127730D-03 0.370646D-02 - 33 0.616122D-04 -0.133045D-04 -0.126107D-03 -0.610270D-02 0.185269D-02 - 34 0.191704D-04 -0.555224D-04 -0.108641D-04 -0.263072D-02 -0.194361D-03 - 35 0.739798D-04 -0.869407D-05 0.176107D-03 -0.438214D-02 -0.806306D-03 - 36 -0.495049D-05 0.438542D-04 -0.150652D-03 0.268921D-02 -0.288335D-02 - 37 -0.473923D-04 0.163627D-05 -0.354099D-04 0.616119D-02 -0.493040D-02 - 38 0.741710D-05 0.484646D-04 0.151561D-03 0.440977D-02 -0.554234D-02 - 39 0.514736D-04 -0.484330D-04 0.477227D-03 0.586068D-03 0.439489D-02 - 40 0.106438D-03 0.486604D-04 -0.308634D-04 -0.190445D-02 -0.970288D-03 - 41 0.716132D-04 0.168487D-04 0.294100D-03 0.153367D-02 -0.372908D-02 - 16 17 18 19 20 - 16 0.101639D+00 - 17 0.136997D-01 0.510574D-01 - 18 -0.397607D-01 0.887332D-02 0.507738D-01 - 19 -0.400750D-01 0.882414D-02 0.893086D-02 0.510090D-01 - 20 0.125560D-01 0.322993D-02 -0.256070D-02 -0.306236D-02 0.613372D-01 - 21 -0.427336D-02 -0.244020D-02 0.340043D-02 -0.314898D-02 -0.128915D-01 - 22 -0.569763D-02 -0.258133D-02 -0.318082D-02 0.429236D-02 -0.144904D-01 - 23 -0.320706D-02 -0.788598D-04 -0.761226D-04 0.232423D-02 -0.220344D-01 - 24 -0.491663D-02 -0.587574D-03 0.272931D-02 0.343084D-03 -0.373647D-01 - 25 0.504214D-02 0.288738D-02 -0.284514D-03 0.124471D-03 0.178748D-01 - 26 -0.788302D-04 0.173152D-03 -0.213776D-04 0.228625D-03 0.807621D-04 - 27 -0.128979D-03 -0.203094D-04 0.292230D-04 0.299224D-04 -0.182884D-03 - 28 0.688945D-04 0.115918D-03 0.172903D-04 0.305145D-04 0.275775D-03 - 29 0.193089D-03 0.577067D-04 -0.307326D-04 -0.137924D-04 0.390166D-03 - 30 -0.453882D-02 0.559797D-02 -0.525535D-02 -0.663309D-03 0.278953D-02 - 31 -0.645036D-02 0.511215D-02 -0.575761D-02 0.849492D-03 -0.407868D-02 - 32 -0.379108D-02 0.594722D-02 -0.610519D-02 0.490726D-04 -0.298262D-02 - 33 0.491926D-02 -0.585631D-02 0.315667D-03 0.487301D-02 0.570382D-02 - 34 0.300772D-02 -0.634213D-02 -0.186587D-03 0.638581D-02 -0.116438D-02 - 35 0.566700D-02 -0.550706D-02 -0.534163D-03 0.558539D-02 -0.683212D-04 - 36 -0.193198D-04 0.104773D-03 0.651917D-02 -0.638727D-02 0.403692D-02 - 37 -0.193086D-02 -0.381047D-03 0.601692D-02 -0.487447D-02 -0.283129D-02 - 38 0.728420D-03 0.454022D-03 0.566934D-02 -0.567489D-02 -0.173523D-02 - 39 -0.504891D-02 -0.172006D-02 0.152748D-02 0.250014D-03 -0.177572D-01 - 40 0.447425D-02 0.757906D-03 -0.111458D-02 -0.133949D-02 0.237541D-01 - 41 0.702802D-03 0.977722D-03 -0.548674D-03 0.116942D-02 -0.567402D-02 - 21 22 23 24 25 - 21 0.629111D-01 - 22 -0.241124D-01 0.839817D-01 - 23 -0.221462D-01 0.209384D-01 0.298702D-01 - 24 0.193724D-01 -0.318501D-01 0.129843D-02 0.516056D-01 - 25 -0.345346D-01 -0.355525D-01 0.140578D-02 0.345578D-02 0.566338D-01 - 26 -0.877098D-03 0.238938D-03 0.500529D-03 -0.897480D-03 0.110304D-02 - 27 0.187689D-03 -0.273067D-03 0.385781D-05 0.344281D-03 -0.473057D-04 - 28 -0.224094D-03 -0.485140D-03 0.989643D-04 -0.116239D-03 0.526652D-03 - 29 -0.337566D-03 -0.629361D-04 0.141871D-03 -0.413810D-03 0.315305D-03 - 30 0.461981D-02 -0.999472D-03 0.350782D-02 -0.817028D-02 -0.286437D-02 - 31 -0.294749D-02 -0.659754D-04 -0.308743D-02 0.339913D-02 0.736989D-02 - 32 0.251054D-02 0.858820D-03 -0.334728D-03 0.704161D-02 -0.686059D-02 - 33 0.340776D-02 -0.254231D-02 0.281369D-02 -0.918004D-02 -0.135157D-02 - 34 -0.415953D-02 -0.160881D-02 -0.378156D-02 0.238937D-02 0.888269D-02 - 35 0.129849D-02 -0.684020D-03 -0.102886D-02 0.603185D-02 -0.534779D-02 - 36 0.166439D-02 0.850323D-03 0.416028D-02 -0.954222D-02 -0.196814D-02 - 37 -0.590291D-02 0.178382D-02 -0.243498D-02 0.202720D-02 0.826611D-02 - 38 -0.444878D-03 0.270862D-02 0.317727D-03 0.566968D-02 -0.596437D-02 - 39 0.158087D-01 0.820685D-03 0.145061D-02 0.833186D-02 -0.962859D-02 - 40 0.335010D-02 -0.370416D-02 -0.161521D-01 -0.122282D-01 -0.898906D-03 - 41 -0.200342D-01 0.436709D-02 0.152761D-01 0.267834D-02 0.102465D-01 - 26 27 28 29 30 - 26 0.622827D-02 - 27 -0.797911D-03 0.211367D-02 - 28 0.330104D-03 -0.174553D-02 0.241278D-01 - 29 0.446233D-03 0.192821D-02 -0.246031D-01 0.243628D-01 - 30 0.345997D-03 -0.166466D-04 0.123379D-03 0.131733D-03 0.139013D-01 - 31 0.274452D-03 -0.244234D-04 -0.441716D-04 -0.927861D-04 0.392773D-02 - 32 -0.692809D-03 0.103880D-03 -0.135754D-03 -0.136924D-03 0.408134D-02 - 33 0.316100D-03 -0.537890D-04 0.127962D-03 0.198335D-03 0.350746D-02 - 34 0.244555D-03 -0.615658D-04 -0.395884D-04 -0.261843D-04 -0.646609D-02 - 35 -0.722706D-03 0.667374D-04 -0.131170D-03 -0.703219D-04 -0.631248D-02 - 36 0.323403D-03 -0.100493D-04 0.152327D-03 0.164025D-03 0.314747D-02 - 37 0.251858D-03 -0.178261D-04 -0.152239D-04 -0.604939D-04 -0.682608D-02 - 38 -0.715403D-03 0.110477D-03 -0.106806D-03 -0.104631D-03 -0.667247D-02 - 39 0.101321D-03 0.134331D-03 -0.223073D-03 -0.212574D-03 0.239917D-02 - 40 -0.466416D-03 0.549796D-04 -0.206718D-03 -0.902882D-04 -0.165017D-02 - 41 -0.369764D-05 0.138502D-03 -0.517268D-04 0.103788D-05 -0.531943D-03 - 31 32 33 34 35 - 31 0.130803D-01 - 32 0.487295D-02 0.119903D-01 - 33 -0.681474D-02 -0.611134D-02 0.138557D-01 - 34 0.233788D-02 -0.531974D-02 0.353351D-02 0.123375D-01 - 35 -0.586952D-02 0.179763D-02 0.423690D-02 0.467986D-02 0.123470D-01 - 36 -0.643592D-02 -0.609951D-02 0.315282D-02 -0.643057D-02 -0.609416D-02 - 37 0.271669D-02 -0.530790D-02 -0.716938D-02 0.237339D-02 -0.565121D-02 - 38 -0.549070D-02 0.180946D-02 -0.646598D-02 -0.528422D-02 0.201595D-02 - 39 0.200319D-02 -0.197624D-02 0.118281D-02 0.786831D-03 -0.319260D-02 - 40 -0.473232D-03 0.736740D-03 -0.652702D-03 0.524233D-03 0.173420D-02 - 41 -0.165948D-02 0.109967D-02 -0.271397D-03 -0.139893D-02 0.136021D-02 - 36 37 38 39 40 - 36 0.131647D-01 - 37 0.358126D-02 0.131240D-01 - 38 0.391767D-02 0.509943D-02 0.123996D-01 - 39 0.132647D-02 0.930495D-03 -0.304894D-02 0.982605D-02 - 40 -0.131887D-02 -0.141938D-03 0.106803D-02 -0.614281D-02 0.129124D-01 - 41 0.267172D-03 -0.860365D-03 0.189878D-02 -0.403948D-02 -0.701310D-02 - 41 - 41 0.110520D-01 - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.498230D+00 - 2 0.215202D-01 0.501299D+00 - 3 0.254278D-04 0.773056D-03 0.202580D-01 - 4 -0.251753D-03 -0.443436D-04 0.237820D-03 0.284407D+00 - 5 -0.140683D-03 -0.634812D-04 0.120387D-03 0.427715D-02 0.340216D+00 - 6 -0.457547D-04 -0.103884D-04 0.131930D-03 0.591137D-02 0.299605D-02 - 7 -0.143900D-03 -0.137717D-04 0.592644D-05 0.620256D-02 0.311067D-02 - 8 0.241870D-03 -0.122121D-03 0.910471D-03 0.611579D-02 0.536654D-03 - 9 -0.527295D-03 -0.921109D-04 0.808015D-03 0.592807D-02 0.530724D-03 - 10 -0.124376D-02 0.470487D-05 0.139566D-02 0.124227D-02 -0.106454D-02 - 11 0.401819D-01 -0.518823D-02 -0.273603D-03 0.914710D-04 -0.222059D-04 - 12 -0.375761D-02 -0.261577D-04 0.430816D-02 0.639524D-04 0.725044D-04 - 13 0.595795D-03 0.901675D-03 -0.371126D-03 -0.268949D-03 -0.262321D-03 - 14 -0.431070D-03 -0.155776D-03 0.742355D-03 0.156968D-01 -0.183569D-03 - 15 0.235321D-03 0.258615D-04 -0.155707D-03 0.150082D-01 -0.537673D-02 - 16 -0.168951D-03 0.393301D-04 -0.315888D-03 0.157175D-01 -0.535931D-02 - 17 0.102240D-03 0.493431D-04 -0.216700D-03 -0.164267D-01 0.569303D-02 - 18 0.262078D-03 0.499815D-04 -0.164396D-03 -0.166790D-01 0.577880D-02 - 19 0.224054D-04 -0.313598D-05 0.938876D-04 -0.162672D-01 0.131624D-03 - 20 -0.446272D-03 -0.995673D-05 -0.965240D-04 0.128577D-01 -0.825013D-03 - 21 0.750386D-03 0.156909D-03 -0.105095D-02 0.124802D-01 -0.854832D-03 - 22 -0.991686D-03 -0.354849D-03 0.716840D-03 0.125442D-02 0.270442D-02 - 23 -0.112833D-03 -0.707822D-04 0.214385D-03 -0.111288D-01 0.357399D-03 - 24 0.123836D-02 0.211194D-03 -0.533375D-03 -0.105509D-01 -0.560969D-03 - 25 -0.370521D-03 0.763362D-04 0.883417D-03 -0.112488D-01 -0.832007D-03 - 26 -0.180702D-02 0.313500D-03 0.410045D-02 -0.484125D-03 0.798345D-05 - 27 0.146073D-02 -0.372291D-03 0.447945D-02 -0.202110D-04 -0.234561D-04 - 28 -0.201393D-01 0.266937D-02 0.337835D-04 -0.113244D-03 -0.102882D-04 - 29 0.201554D-01 -0.267011D-02 0.317434D-03 0.772791D-05 -0.419321D-05 - 30 -0.163875D-03 -0.712318D-05 -0.704972D-04 0.206433D-02 -0.418834D-03 - 31 -0.236772D-03 -0.220267D-04 0.486827D-03 -0.196431D-02 0.343175D-03 - 32 0.464777D-03 0.272413D-04 -0.404859D-03 0.878419D-04 -0.329033D-04 - 33 -0.161068D-03 0.185902D-04 -0.194308D-03 0.200540D-02 -0.386254D-02 - 34 -0.233966D-03 0.368661D-05 0.363016D-03 -0.202324D-02 -0.310053D-02 - 35 0.467584D-03 0.529546D-04 -0.528670D-03 0.289175D-04 -0.347661D-02 - 36 -0.232919D-03 -0.211418D-04 0.324865D-05 0.198713D-02 0.316203D-02 - 37 -0.305816D-03 -0.360454D-04 0.560573D-03 -0.204151D-02 0.392404D-02 - 38 0.395733D-03 0.132227D-04 -0.331113D-03 0.106498D-04 0.354796D-02 - 39 0.819236D-04 0.540099D-04 -0.115869D-03 -0.294713D-03 0.114914D-03 - 40 0.752839D-04 0.459012D-04 -0.350924D-03 0.819762D-02 -0.975965D-04 - 41 0.213508D-03 0.379188D-04 -0.126335D-03 -0.772301D-02 0.000000D+00 - 6 7 8 9 10 - 6 0.345043D+00 - 7 0.270635D-02 0.344077D+00 - 8 0.563347D-03 -0.100279D-02 0.338527D+00 - 9 -0.984459D-03 0.495472D-03 0.132636D-02 0.349688D+00 - 10 0.347084D-03 0.259082D-03 0.764324D-02 0.504030D-02 0.359451D+00 - 11 0.341315D-04 0.157705D-04 -0.248630D-03 -0.163758D-04 0.130727D-03 - 12 0.683013D-04 0.654807D-04 0.158999D-03 0.703900D-04 -0.765108D-03 - 13 -0.145950D-03 -0.248586D-03 0.815872D-03 -0.233541D-03 0.370795D-03 - 14 -0.570824D-02 -0.565203D-02 -0.139495D-02 -0.113708D-02 0.304705D-02 - 15 0.107609D-02 -0.546392D-02 -0.746941D-03 0.390182D-02 -0.792818D-03 - 16 -0.555215D-02 0.857295D-03 0.429450D-02 -0.819574D-03 -0.897383D-03 - 17 0.538920D-02 0.257481D-03 0.257546D-03 -0.108431D-02 -0.851713D-03 - 18 0.243991D-03 0.550226D-02 -0.109275D-02 0.239064D-03 -0.829543D-03 - 19 0.516587D-02 0.519175D-02 -0.144808D-02 -0.123563D-02 0.241965D-03 - 20 -0.480960D-03 0.260524D-02 -0.175031D-02 -0.132631D-02 -0.542098D-02 - 21 0.261566D-02 -0.468742D-03 -0.781330D-03 -0.517936D-03 -0.449880D-02 - 22 -0.111581D-02 -0.828442D-03 -0.696393D-02 -0.709949D-02 -0.394583D-02 - 23 -0.851178D-03 -0.875325D-03 0.312122D-02 0.315652D-02 -0.381086D-03 - 24 0.430351D-03 -0.112667D-02 0.814947D-02 0.132468D-03 0.866495D-02 - 25 -0.108858D-02 0.430822D-03 0.439529D-03 0.704749D-02 0.788776D-02 - 26 -0.674124D-04 -0.267914D-04 0.108085D-03 0.304504D-03 0.102401D-02 - 27 0.232924D-04 -0.208625D-04 0.446570D-03 -0.141240D-04 -0.669781D-03 - 28 -0.110880D-03 0.200768D-04 -0.262903D-03 0.203712D-03 -0.334691D-04 - 29 -0.568178D-04 0.628372D-04 -0.556849D-03 0.213308D-03 -0.232883D-04 - 30 0.409327D-02 -0.373126D-02 -0.148510D-02 0.352397D-02 -0.403226D-02 - 31 0.364776D-02 -0.415921D-02 -0.369531D-02 0.765330D-03 0.371203D-02 - 32 0.343561D-02 -0.347022D-02 0.346465D-02 -0.275244D-02 0.363466D-03 - 33 0.389269D-03 0.353218D-02 -0.350889D-03 0.301053D-02 -0.448336D-02 - 34 -0.562363D-04 0.310423D-02 -0.256110D-02 0.251891D-03 0.326093D-02 - 35 -0.268392D-03 0.379322D-02 0.459887D-02 -0.326588D-02 -0.876339D-04 - 36 -0.312769D-02 0.402706D-04 -0.908065D-03 0.251883D-02 -0.365689D-02 - 37 -0.357320D-02 -0.387678D-03 -0.311828D-02 -0.239813D-03 0.408740D-02 - 38 -0.378535D-02 0.301310D-03 0.404169D-02 -0.375758D-02 0.738832D-03 - 39 0.799789D-03 -0.975037D-03 -0.287217D-02 0.228398D-02 0.836139D-04 - 40 -0.367645D-04 0.108832D-02 -0.155039D-02 -0.303392D-02 -0.150274D-02 - 41 -0.977663D-03 -0.339414D-04 0.380199D-02 0.136043D-02 0.151880D-02 - 11 12 13 14 15 - 11 0.975861D-01 - 12 -0.103497D-01 0.565480D-02 - 13 0.334893D-02 -0.452990D-02 0.850052D-03 - 14 -0.872565D-04 0.231849D-03 -0.409465D-03 0.100346D+00 - 15 0.441134D-04 0.688206D-05 -0.148040D-04 -0.209338D-01 0.100849D+00 - 16 0.110696D-03 -0.494966D-04 -0.238993D-03 -0.203407D-01 -0.190456D-01 - 17 -0.290302D-04 -0.944840D-04 0.227141D-03 -0.389577D-01 -0.394351D-01 - 18 -0.131645D-04 -0.841205D-04 0.323292D-03 -0.386082D-01 0.138272D-01 - 19 -0.294919D-04 -0.225347D-04 0.154301D-03 0.149136D-01 -0.393802D-01 - 20 0.416860D-04 0.102120D-03 -0.792528D-03 -0.594454D-02 -0.434565D-02 - 21 -0.356756D-04 -0.115070D-03 0.840302D-03 -0.658622D-02 0.128779D-01 - 22 0.260030D-03 0.286392D-03 -0.163642D-02 0.145806D-01 -0.747453D-02 - 23 0.291203D-04 0.393740D-04 -0.112828D-03 0.436538D-02 -0.318982D-02 - 24 -0.151493D-03 -0.210440D-03 0.156965D-02 -0.228098D-02 0.484326D-02 - 25 -0.171401D-03 -0.124578D-03 0.291583D-03 -0.320625D-02 -0.438879D-02 - 26 0.115657D-03 -0.481242D-03 -0.777661D-03 0.862994D-04 -0.364533D-03 - 27 0.294187D-02 0.303886D-02 -0.413316D-02 0.846942D-04 0.767155D-05 - 28 -0.486568D-01 0.474774D-02 -0.122611D-02 -0.589451D-04 -0.163656D-03 - 29 0.489090D-01 -0.472238D-02 0.154987D-02 -0.881404D-04 -0.116897D-03 - 30 -0.465973D-05 0.292146D-04 -0.126287D-03 -0.159283D-02 0.636546D-02 - 31 -0.471015D-04 -0.130034D-04 -0.110448D-04 0.187915D-02 0.431841D-02 - 32 0.770787D-05 0.338250D-04 0.175927D-03 0.127730D-03 0.370646D-02 - 33 0.616122D-04 -0.133045D-04 -0.126107D-03 -0.610270D-02 0.185269D-02 - 34 0.191704D-04 -0.555224D-04 -0.108641D-04 -0.263072D-02 -0.194361D-03 - 35 0.739798D-04 -0.869407D-05 0.176107D-03 -0.438214D-02 -0.806306D-03 - 36 -0.495049D-05 0.438542D-04 -0.150652D-03 0.268921D-02 -0.288335D-02 - 37 -0.473923D-04 0.163627D-05 -0.354099D-04 0.616119D-02 -0.493040D-02 - 38 0.741710D-05 0.484646D-04 0.151561D-03 0.440977D-02 -0.554234D-02 - 39 0.514736D-04 -0.484330D-04 0.477227D-03 0.586068D-03 0.439489D-02 - 40 0.106438D-03 0.486604D-04 -0.308634D-04 -0.190445D-02 -0.970288D-03 - 41 0.716132D-04 0.168487D-04 0.294100D-03 0.153367D-02 -0.372908D-02 - 16 17 18 19 20 - 16 0.101639D+00 - 17 0.136997D-01 0.510574D-01 - 18 -0.397607D-01 0.887332D-02 0.507738D-01 - 19 -0.400750D-01 0.882414D-02 0.893086D-02 0.510090D-01 - 20 0.125560D-01 0.322993D-02 -0.256070D-02 -0.306236D-02 0.613372D-01 - 21 -0.427336D-02 -0.244020D-02 0.340043D-02 -0.314898D-02 -0.128915D-01 - 22 -0.569763D-02 -0.258133D-02 -0.318082D-02 0.429236D-02 -0.144904D-01 - 23 -0.320706D-02 -0.788598D-04 -0.761226D-04 0.232423D-02 -0.220344D-01 - 24 -0.491663D-02 -0.587574D-03 0.272931D-02 0.343084D-03 -0.373647D-01 - 25 0.504214D-02 0.288738D-02 -0.284514D-03 0.124471D-03 0.178748D-01 - 26 -0.788302D-04 0.173152D-03 -0.213776D-04 0.228625D-03 0.807621D-04 - 27 -0.128979D-03 -0.203094D-04 0.292230D-04 0.299224D-04 -0.182884D-03 - 28 0.688945D-04 0.115918D-03 0.172903D-04 0.305145D-04 0.275775D-03 - 29 0.193089D-03 0.577067D-04 -0.307326D-04 -0.137924D-04 0.390166D-03 - 30 -0.453882D-02 0.559797D-02 -0.525535D-02 -0.663309D-03 0.278953D-02 - 31 -0.645036D-02 0.511215D-02 -0.575761D-02 0.849492D-03 -0.407868D-02 - 32 -0.379108D-02 0.594722D-02 -0.610519D-02 0.490726D-04 -0.298262D-02 - 33 0.491926D-02 -0.585631D-02 0.315667D-03 0.487301D-02 0.570382D-02 - 34 0.300772D-02 -0.634213D-02 -0.186587D-03 0.638581D-02 -0.116438D-02 - 35 0.566700D-02 -0.550706D-02 -0.534163D-03 0.558539D-02 -0.683212D-04 - 36 -0.193198D-04 0.104773D-03 0.651917D-02 -0.638727D-02 0.403692D-02 - 37 -0.193086D-02 -0.381047D-03 0.601692D-02 -0.487447D-02 -0.283129D-02 - 38 0.728420D-03 0.454022D-03 0.566934D-02 -0.567489D-02 -0.173523D-02 - 39 -0.504891D-02 -0.172006D-02 0.152748D-02 0.250014D-03 -0.177572D-01 - 40 0.447425D-02 0.757906D-03 -0.111458D-02 -0.133949D-02 0.237541D-01 - 41 0.702802D-03 0.977722D-03 -0.548674D-03 0.116942D-02 -0.567402D-02 - 21 22 23 24 25 - 21 0.629111D-01 - 22 -0.241124D-01 0.839817D-01 - 23 -0.221462D-01 0.209384D-01 0.298702D-01 - 24 0.193724D-01 -0.318501D-01 0.129843D-02 0.516056D-01 - 25 -0.345346D-01 -0.355525D-01 0.140578D-02 0.345578D-02 0.566338D-01 - 26 -0.877098D-03 0.238938D-03 0.500529D-03 -0.897480D-03 0.110304D-02 - 27 0.187689D-03 -0.273067D-03 0.385781D-05 0.344281D-03 -0.473057D-04 - 28 -0.224094D-03 -0.485140D-03 0.989643D-04 -0.116239D-03 0.526652D-03 - 29 -0.337566D-03 -0.629361D-04 0.141871D-03 -0.413810D-03 0.315305D-03 - 30 0.461981D-02 -0.999472D-03 0.350782D-02 -0.817028D-02 -0.286437D-02 - 31 -0.294749D-02 -0.659754D-04 -0.308743D-02 0.339913D-02 0.736989D-02 - 32 0.251054D-02 0.858820D-03 -0.334728D-03 0.704161D-02 -0.686059D-02 - 33 0.340776D-02 -0.254231D-02 0.281369D-02 -0.918004D-02 -0.135157D-02 - 34 -0.415953D-02 -0.160881D-02 -0.378156D-02 0.238937D-02 0.888269D-02 - 35 0.129849D-02 -0.684020D-03 -0.102886D-02 0.603185D-02 -0.534779D-02 - 36 0.166439D-02 0.850323D-03 0.416028D-02 -0.954222D-02 -0.196814D-02 - 37 -0.590291D-02 0.178382D-02 -0.243498D-02 0.202720D-02 0.826611D-02 - 38 -0.444878D-03 0.270862D-02 0.317727D-03 0.566968D-02 -0.596437D-02 - 39 0.158087D-01 0.820685D-03 0.145061D-02 0.833186D-02 -0.962859D-02 - 40 0.335010D-02 -0.370416D-02 -0.161521D-01 -0.122282D-01 -0.898906D-03 - 41 -0.200342D-01 0.436709D-02 0.152761D-01 0.267834D-02 0.102465D-01 - 26 27 28 29 30 - 26 0.622827D-02 - 27 -0.797911D-03 0.211367D-02 - 28 0.330104D-03 -0.174553D-02 0.241278D-01 - 29 0.446233D-03 0.192821D-02 -0.246031D-01 0.243628D-01 - 30 0.345997D-03 -0.166466D-04 0.123379D-03 0.131733D-03 0.139013D-01 - 31 0.274452D-03 -0.244234D-04 -0.441716D-04 -0.927861D-04 0.392773D-02 - 32 -0.692809D-03 0.103880D-03 -0.135754D-03 -0.136924D-03 0.408134D-02 - 33 0.316100D-03 -0.537890D-04 0.127962D-03 0.198335D-03 0.350746D-02 - 34 0.244555D-03 -0.615658D-04 -0.395884D-04 -0.261843D-04 -0.646609D-02 - 35 -0.722706D-03 0.667374D-04 -0.131170D-03 -0.703219D-04 -0.631248D-02 - 36 0.323403D-03 -0.100493D-04 0.152327D-03 0.164025D-03 0.314747D-02 - 37 0.251858D-03 -0.178261D-04 -0.152239D-04 -0.604939D-04 -0.682608D-02 - 38 -0.715403D-03 0.110477D-03 -0.106806D-03 -0.104631D-03 -0.667247D-02 - 39 0.101321D-03 0.134331D-03 -0.223073D-03 -0.212574D-03 0.239917D-02 - 40 -0.466416D-03 0.549796D-04 -0.206718D-03 -0.902882D-04 -0.165017D-02 - 41 -0.369764D-05 0.138502D-03 -0.517268D-04 0.103788D-05 -0.531943D-03 - 31 32 33 34 35 - 31 0.130803D-01 - 32 0.487295D-02 0.119903D-01 - 33 -0.681474D-02 -0.611134D-02 0.138557D-01 - 34 0.233788D-02 -0.531974D-02 0.353351D-02 0.123375D-01 - 35 -0.586952D-02 0.179763D-02 0.423690D-02 0.467986D-02 0.123470D-01 - 36 -0.643592D-02 -0.609951D-02 0.315282D-02 -0.643057D-02 -0.609416D-02 - 37 0.271669D-02 -0.530790D-02 -0.716938D-02 0.237339D-02 -0.565121D-02 - 38 -0.549070D-02 0.180946D-02 -0.646598D-02 -0.528422D-02 0.201595D-02 - 39 0.200319D-02 -0.197624D-02 0.118281D-02 0.786831D-03 -0.319260D-02 - 40 -0.473232D-03 0.736740D-03 -0.652702D-03 0.524233D-03 0.173420D-02 - 41 -0.165948D-02 0.109967D-02 -0.271397D-03 -0.139893D-02 0.136021D-02 - 36 37 38 39 40 - 36 0.131647D-01 - 37 0.358126D-02 0.131240D-01 - 38 0.391767D-02 0.509943D-02 0.123996D-01 - 39 0.132647D-02 0.930495D-03 -0.304894D-02 0.982605D-02 - 40 -0.131887D-02 -0.141938D-03 0.106803D-02 -0.614281D-02 0.129124D-01 - 41 0.267172D-03 -0.860365D-03 0.189878D-02 -0.403948D-02 -0.701310D-02 - 41 - 41 0.110520D-01 - Final forces over variables, Energy=-2.30696490D+02: - -5.05726732D-03 5.03172466D-03 9.45129289D-03-9.73659082D-03 - -2.05058752D-03 2.75932744D-04 2.32463083D-04 5.04350207D-03 - 3.64567461D-03 8.65970768D-03-1.46224809D-02 2.97782872D-03 - -1.41908486D-04-5.31973622D-03 1.23429669D-03 1.82383436D-03 - 1.71543729D-03 1.62947828D-03-9.46898241D-04-2.39923613D-03 - 4.57340960D-03-3.55579748D-02-4.24475963D-03 2.38081512D-02 - 1.77150430D-02 8.80243031D-04 1.23687114D-03 7.43710976D-03 - -7.03252650D-03-3.39678967D-03 5.52759298D-04 2.51299565D-03 - -2.79753273D-03 1.15201624D-03 3.11225259D-03-3.65023799D-03 - 2.99310976D-04 2.25954733D-03-1.41430502D-03-1.75079721D-03 - 2.62903874D-03 - Leave Link 716 at Thu May 23 13:35:59 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.035557975 RMS 0.008525002 - Search for a saddle point. - Step number 1 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.00399 -0.00056 0.00000 0.00178 0.00490 - Eigenvalues --- 0.00904 0.02345 0.03102 0.03949 0.04503 - Eigenvalues --- 0.04551 0.09291 0.11476 0.11678 0.11975 - Eigenvalues --- 0.14060 0.16191 0.16429 0.29615 0.33709 - Eigenvalues --- 0.33909 0.34259 0.34898 0.35140 0.36553 - Eigenvalues --- 0.48281 0.52383 - Eigenvectors required to have negative eigenvalues: - A3 D1 A2 A16 R3 - 1 0.74669 0.54523 0.24445 0.17753 -0.16452 - D3 D15 D13 D14 D2 - 1 -0.08147 -0.07759 -0.07542 -0.07275 -0.05291 - Eigenvalue 2 is -5.56D-04 should be greater than 0.000000 Eigenvector: - D2 D3 D14 D13 D15 - 1 -0.58192 -0.57741 -0.32108 -0.31829 -0.31506 - A3 D1 A2 R3 D10 - 1 -0.11241 -0.09213 -0.04627 0.02756 0.00699 - RFO step: Lambda0=9.612735335D-05 Lambda=-2.06299987D-02. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.652 - Iteration 1 RMS(Cart)= 0.16774061 RMS(Int)= 0.02644923 - Iteration 2 RMS(Cart)= 0.04401759 RMS(Int)= 0.00289660 - Iteration 3 RMS(Cart)= 0.00191811 RMS(Int)= 0.00228408 - Iteration 4 RMS(Cart)= 0.00000318 RMS(Int)= 0.00228408 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00228408 - ITry= 1 IFail=0 DXMaxC= 7.24D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47055 -0.00506 0.00000 -0.00055 -0.00055 2.47000 - R2 1.83024 0.00503 0.00000 0.00488 0.00488 1.83512 - R3 3.99354 0.00945 0.00000 0.11730 0.11730 4.11084 - R4 2.88912 -0.00974 0.00000 -0.01255 -0.01255 2.87656 - R5 2.06225 -0.00205 0.00000 -0.00199 -0.00199 2.06026 - R6 2.05787 0.00028 0.00000 0.00081 0.00081 2.05868 - R7 2.05848 0.00023 0.00000 0.00033 0.00033 2.05881 - R8 2.06074 0.00504 0.00000 0.00115 0.00115 2.06189 - R9 2.05250 0.00365 0.00000 0.00289 0.00289 2.05540 - R10 2.04325 0.00866 0.00000 0.00812 0.00812 2.05136 - A1 1.94067 -0.01462 0.00000 -0.05680 -0.06091 1.87976 - A2 1.44537 0.00298 0.00000 0.07122 0.07498 1.52035 - A3 1.72953 -0.00014 0.00000 0.13946 0.14086 1.87039 - A4 1.94631 -0.00532 0.00000 -0.00337 -0.00337 1.94293 - A5 1.94299 0.00123 0.00000 -0.00047 -0.00047 1.94251 - A6 1.93607 0.00182 0.00000 0.00334 0.00334 1.93942 - A7 1.87886 0.00172 0.00000 0.00095 0.00095 1.87981 - A8 1.87515 0.00163 0.00000 0.00162 0.00162 1.87677 - A9 1.88140 -0.00095 0.00000 -0.00203 -0.00203 1.87937 - A10 1.94773 -0.00240 0.00000 -0.00504 -0.00139 1.94635 - A11 1.95415 0.00457 0.00000 0.00408 0.00347 1.95761 - A12 2.20123 -0.03556 0.00000 -0.15870 -0.15883 2.04240 - A13 1.90442 -0.00424 0.00000 -0.00791 -0.01065 1.89377 - A14 1.64244 0.02381 0.00000 0.12311 0.12342 1.76586 - A15 1.77895 0.01772 0.00000 0.06825 0.06445 1.84340 - A16 2.55455 0.00088 0.00000 0.02597 0.02597 2.58052 - D1 1.49691 0.00124 0.00000 0.12204 0.11709 1.61401 - D2 3.14158 0.00744 0.00000 0.30627 0.30082 -2.84079 - D3 -1.21450 -0.00703 0.00000 0.24696 0.25241 -0.96210 - D4 1.08865 -0.00340 0.00000 -0.02321 -0.02352 1.06513 - D5 -1.05188 0.00055 0.00000 -0.01220 -0.01118 -1.06307 - D6 3.05379 0.00251 0.00000 0.03282 0.03212 3.08591 - D7 -1.01012 -0.00280 0.00000 -0.02179 -0.02211 -1.03222 - D8 3.13253 0.00115 0.00000 -0.01079 -0.00977 3.12276 - D9 0.95502 0.00311 0.00000 0.03424 0.03353 0.98855 - D10 -3.10518 -0.00365 0.00000 -0.02116 -0.02147 -3.12665 - D11 1.03748 0.00030 0.00000 -0.01015 -0.00914 1.02834 - D12 -1.14004 0.00226 0.00000 0.03487 0.03417 -1.10587 - D13 -1.73902 -0.00141 0.00000 0.12254 0.12453 -1.61449 - D14 0.36604 -0.00175 0.00000 0.14365 0.13764 0.50368 - D15 2.29517 0.00263 0.00000 0.17718 0.18120 2.47637 - Item Value Threshold Converged? - Maximum Force 0.035558 0.000450 NO - RMS Force 0.008525 0.000300 NO - Maximum Displacement 0.723808 0.001800 NO - RMS Displacement 0.194641 0.001200 NO - Predicted change in Energy=-9.970683D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:35:59 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.682838 -0.268424 -0.492489 - 2 8 0 2.164819 0.570742 0.386103 - 3 6 0 -2.336050 0.220322 -0.343266 - 4 6 0 -1.270362 -0.326883 0.595885 - 5 1 0 -3.306442 -0.238304 -0.151884 - 6 1 0 -2.080036 0.031433 -1.385182 - 7 1 0 -2.451928 1.296684 -0.220913 - 8 1 0 -1.138362 -1.402409 0.468095 - 9 1 0 -1.502825 -0.129241 1.639878 - 10 1 0 1.986775 -1.157984 -0.248874 - 11 1 0 -0.255045 0.028491 0.450194 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.307069 0.000000 - 3 C 4.051247 4.573029 0.000000 - 4 C 3.147915 3.556713 1.522212 0.000000 - 5 H 5.000983 5.556859 1.090241 2.170858 0.000000 - 6 H 3.878923 4.631102 1.089408 2.169929 1.760072 - 7 H 4.429402 4.712728 1.089473 2.167769 1.758165 - 8 H 3.188701 3.848513 2.173942 1.091106 2.537733 - 9 H 3.835988 3.938722 2.179294 1.087668 2.544670 - 10 H 0.971104 1.850240 4.538221 3.466019 5.373394 - 11 H 2.175362 2.480702 2.235388 1.085535 3.121651 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759172 0.000000 - 8 H 2.525330 3.079820 0.000000 - 9 H 3.083826 2.529150 1.768295 0.000000 - 10 H 4.386897 5.072303 3.215629 4.099146 0.000000 - 11 H 2.588283 2.623927 1.681680 1.731237 2.631003 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 1.84D+00 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.662276 0.577669 0.224676 - 2 8 0 -2.167307 -0.415664 -0.458451 - 3 6 0 2.344000 0.320112 -0.319398 - 4 6 0 1.285687 -0.514137 0.388509 - 5 1 0 3.323250 0.193393 0.142813 - 6 1 0 2.097742 1.380867 -0.288335 - 7 1 0 2.435446 0.032178 -1.366147 - 8 1 0 1.178133 -0.220822 1.433933 - 9 1 0 1.508197 -1.578092 0.349615 - 10 1 0 -1.947794 0.476836 1.147365 - 11 1 0 0.263561 -0.416244 0.036287 - --------------------------------------------------------------------- - Rotational constants (GHZ): 16.8131154 2.0579702 2.0167512 - Leave Link 202 at Thu May 23 13:35:59 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 118.0682115907 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:35:59 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.18D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:36:00 2019, MaxMem= 671088640 cpu: 5.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:36:00 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.786289 -0.617784 -0.007927 0.005471 Ang= -76.32 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.649607342321 - Leave Link 401 at Thu May 23 13:36:00 2019, MaxMem= 671088640 cpu: 12.6 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.647189578806 - DIIS: error= 1.10D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.647189578806 IErMin= 1 ErrMin= 1.10D-02 - ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-01 BMatP= 1.61D-01 - IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.75D-03 MaxDP=4.14D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.540940588874 Delta-E= 0.106248989932 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.32D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.647189578806 IErMin= 1 ErrMin= 1.10D-02 - ErrMax= 4.32D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.74D-01 BMatP= 1.61D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.832D+00 0.168D+00 - Coeff: 0.832D+00 0.168D+00 - Gap= 0.462 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=8.65D-04 MaxDP=2.24D-02 DE= 1.06D-01 OVMax= 1.60D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.700135791557 Delta-E= -0.159195202683 Rises=F Damp=F - DIIS: error= 5.56D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.700135791557 IErMin= 3 ErrMin= 5.56D-03 - ErrMax= 5.56D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-02 BMatP= 1.61D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.893D-01 0.117D+00 0.973D+00 - Coeff: -0.893D-01 0.117D+00 0.973D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=2.85D-04 MaxDP=7.33D-03 DE=-1.59D-01 OVMax= 4.19D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.705605830215 Delta-E= -0.005470038658 Rises=F Damp=F - DIIS: error= 1.12D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.705605830215 IErMin= 4 ErrMin= 1.12D-03 - ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-03 BMatP= 1.76D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.325D-01 0.814D-02 0.188D+00 0.836D+00 - Coeff: -0.325D-01 0.814D-02 0.188D+00 0.836D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=7.02D-05 MaxDP=1.79D-03 DE=-5.47D-03 OVMax= 1.14D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.705875742344 Delta-E= -0.000269912128 Rises=F Damp=F - DIIS: error= 1.07D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.705875742344 IErMin= 5 ErrMin= 1.07D-03 - ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.90D-04 BMatP= 1.02D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.991D-02-0.537D-02 0.212D-01 0.434D+00 0.560D+00 - Coeff: -0.991D-02-0.537D-02 0.212D-01 0.434D+00 0.560D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.49D-05 MaxDP=1.70D-03 DE=-2.70D-04 OVMax= 7.46D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.706010904121 Delta-E= -0.000135161777 Rises=F Damp=F - DIIS: error= 6.27D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.706010904121 IErMin= 6 ErrMin= 6.27D-04 - ErrMax= 6.27D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.76D-05 BMatP= 4.90D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.248D-02-0.292D-02-0.386D-01-0.197D-01 0.253D+00 0.805D+00 - Coeff: 0.248D-02-0.292D-02-0.386D-01-0.197D-01 0.253D+00 0.805D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.47D-05 MaxDP=1.19D-03 DE=-1.35D-04 OVMax= 1.10D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.706098829289 Delta-E= -0.000087925168 Rises=F Damp=F - DIIS: error= 5.31D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.706098829289 IErMin= 7 ErrMin= 5.31D-04 - ErrMax= 5.31D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.76D-05 BMatP= 9.76D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.206D-02 0.125D-02-0.441D-02-0.963D-01-0.895D-01-0.991D-01 - Coeff-Com: 0.129D+01 - Coeff: 0.206D-02 0.125D-02-0.441D-02-0.963D-01-0.895D-01-0.991D-01 - Coeff: 0.129D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=4.24D-05 MaxDP=1.61D-03 DE=-8.79D-05 OVMax= 1.46D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.706182764189 Delta-E= -0.000083934900 Rises=F Damp=F - DIIS: error= 4.44D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.706182764189 IErMin= 8 ErrMin= 4.44D-04 - ErrMax= 4.44D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.82D-05 BMatP= 2.76D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.104D-02 0.736D-03 0.186D-01 0.266D-01-0.960D-01-0.457D+00 - Coeff-Com: -0.253D-01 0.153D+01 - Coeff: -0.104D-02 0.736D-03 0.186D-01 0.266D-01-0.960D-01-0.457D+00 - Coeff: -0.253D-01 0.153D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=5.49D-05 MaxDP=2.24D-03 DE=-8.39D-05 OVMax= 1.92D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.706266501307 Delta-E= -0.000083737118 Rises=F Damp=F - DIIS: error= 3.20D-04 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.706266501307 IErMin= 9 ErrMin= 3.20D-04 - ErrMax= 3.20D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.88D-06 BMatP= 1.82D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.247D-02-0.468D-03 0.102D-01 0.914D-01 0.378D-01 0.232D-02 - Coeff-Com: -0.116D+01 0.349D+00 0.167D+01 - Coeff: -0.247D-02-0.468D-03 0.102D-01 0.914D-01 0.378D-01 0.232D-02 - Coeff: -0.116D+01 0.349D+00 0.167D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.67D-05 MaxDP=3.39D-03 DE=-8.37D-05 OVMax= 2.70D-02 - - Cycle 10 Pass 0 IDiag 1: - E= -230.706338889210 Delta-E= -0.000072387903 Rises=F Damp=F - DIIS: error= 1.52D-04 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.706338889210 IErMin=10 ErrMin= 1.52D-04 - ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-06 BMatP= 9.88D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.717D-03 0.350D-04-0.917D-02-0.378D-01 0.795D-02 0.267D+00 - Coeff-Com: 0.223D+00-0.631D+00-0.566D+00 0.175D+01 - Coeff: 0.717D-03 0.350D-04-0.917D-02-0.378D-01 0.795D-02 0.267D+00 - Coeff: 0.223D+00-0.631D+00-0.566D+00 0.175D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=4.71D-05 MaxDP=2.32D-03 DE=-7.24D-05 OVMax= 1.66D-02 - - Cycle 11 Pass 0 IDiag 1: - E= -230.706358874634 Delta-E= -0.000019985424 Rises=F Damp=F - DIIS: error= 4.93D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.706358874634 IErMin=11 ErrMin= 4.93D-05 - ErrMax= 4.93D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.47D-07 BMatP= 3.12D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.452D-03 0.505D-04-0.314D-02-0.169D-01-0.130D-01 0.562D-01 - Coeff-Com: 0.182D+00-0.979D-01-0.379D+00 0.100D+00 0.117D+01 - Coeff: 0.452D-03 0.505D-04-0.314D-02-0.169D-01-0.130D-01 0.562D-01 - Coeff: 0.182D+00-0.979D-01-0.379D+00 0.100D+00 0.117D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.63D-05 MaxDP=8.51D-04 DE=-2.00D-05 OVMax= 5.66D-03 - - Cycle 12 Pass 0 IDiag 1: - E= -230.706361370753 Delta-E= -0.000002496118 Rises=F Damp=F - DIIS: error= 1.81D-05 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.706361370753 IErMin=12 ErrMin= 1.81D-05 - ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.16D-07 BMatP= 7.47D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.893D-04 0.133D-04 0.185D-02 0.763D-02-0.124D-01-0.569D-01 - Coeff-Com: -0.342D-01 0.184D+00 0.736D-01-0.534D+00 0.373D+00 0.998D+00 - Coeff: -0.893D-04 0.133D-04 0.185D-02 0.763D-02-0.124D-01-0.569D-01 - Coeff: -0.342D-01 0.184D+00 0.736D-01-0.534D+00 0.373D+00 0.998D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=5.79D-06 MaxDP=3.06D-04 DE=-2.50D-06 OVMax= 1.95D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 13 Pass 1 IDiag 1: - E= -230.706379031348 Delta-E= -0.000017660595 Rises=F Damp=F - DIIS: error= 2.50D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.706379031348 IErMin= 1 ErrMin= 2.50D-05 - ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.28D-07 BMatP= 6.28D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=5.79D-06 MaxDP=3.06D-04 DE=-1.77D-05 OVMax= 9.74D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.706379123327 Delta-E= -0.000000091979 Rises=F Damp=F - DIIS: error= 7.57D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.706379123327 IErMin= 2 ErrMin= 7.57D-06 - ErrMax= 7.57D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.31D-08 BMatP= 6.28D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.971D-02 0.990D+00 - Coeff: 0.971D-02 0.990D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=4.26D-07 MaxDP=2.17D-05 DE=-9.20D-08 OVMax= 8.19D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.706379127626 Delta-E= -0.000000004299 Rises=F Damp=F - DIIS: error= 7.79D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.706379127626 IErMin= 2 ErrMin= 7.57D-06 - ErrMax= 7.79D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.21D-08 BMatP= 2.31D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.295D-01 0.603D+00 0.427D+00 - Coeff: -0.295D-01 0.603D+00 0.427D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=2.16D-07 MaxDP=9.22D-06 DE=-4.30D-09 OVMax= 2.97D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.706379135354 Delta-E= -0.000000007729 Rises=F Damp=F - DIIS: error= 2.78D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.706379135354 IErMin= 4 ErrMin= 2.78D-06 - ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D-09 BMatP= 2.31D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.632D-02 0.453D-02-0.480D-02 0.101D+01 - Coeff: -0.632D-02 0.453D-02-0.480D-02 0.101D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.90D-07 MaxDP=1.12D-05 DE=-7.73D-09 OVMax= 5.42D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.706379138063 Delta-E= -0.000000002709 Rises=F Damp=F - DIIS: error= 2.49D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.706379138063 IErMin= 5 ErrMin= 2.49D-06 - ErrMax= 2.49D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.64D-09 BMatP= 1.94D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.121D-01-0.280D+00-0.277D+00 0.459D+00 0.109D+01 - Coeff: 0.121D-01-0.280D+00-0.277D+00 0.459D+00 0.109D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=2.55D-07 MaxDP=1.40D-05 DE=-2.71D-09 OVMax= 7.87D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.706379140863 Delta-E= -0.000000002800 Rises=F Damp=F - DIIS: error= 2.12D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.706379140863 IErMin= 6 ErrMin= 2.12D-06 - ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.53D-10 BMatP= 1.64D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.502D-03 0.365D-01 0.836D-02-0.338D+00-0.160D+00 0.145D+01 - Coeff: 0.502D-03 0.365D-01 0.836D-02-0.338D+00-0.160D+00 0.145D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=2.39D-07 MaxDP=1.32D-05 DE=-2.80D-09 OVMax= 8.13D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.706379142679 Delta-E= -0.000000001815 Rises=F Damp=F - DIIS: error= 1.66D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.706379142679 IErMin= 7 ErrMin= 1.66D-06 - ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.39D-10 BMatP= 4.53D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.435D-02 0.933D-01 0.111D+00-0.111D+00-0.345D+00-0.387D+00 - Coeff-Com: 0.164D+01 - Coeff: -0.435D-02 0.933D-01 0.111D+00-0.111D+00-0.345D+00-0.387D+00 - Coeff: 0.164D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=2.29D-07 MaxDP=1.16D-05 DE=-1.82D-09 OVMax= 8.03D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.706379143945 Delta-E= -0.000000001267 Rises=F Damp=F - DIIS: error= 1.16D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.706379143945 IErMin= 8 ErrMin= 1.16D-06 - ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-10 BMatP= 2.39D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.875D-03-0.599D-01-0.200D-01 0.243D+00 0.303D+00-0.958D+00 - Coeff-Com: -0.822D+00 0.231D+01 - Coeff: 0.875D-03-0.599D-01-0.200D-01 0.243D+00 0.303D+00-0.958D+00 - Coeff: -0.822D+00 0.231D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.24D-07 MaxDP=1.54D-05 DE=-1.27D-09 OVMax= 1.14D-04 - - Cycle 21 Pass 1 IDiag 1: - E= -230.706379144977 Delta-E= -0.000000001032 Rises=F Damp=F - DIIS: error= 4.32D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.706379144977 IErMin= 9 ErrMin= 4.32D-07 - ErrMax= 4.32D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.36D-11 BMatP= 1.32D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.214D-02-0.562D-01-0.432D-01 0.103D+00 0.248D+00-0.161D+00 - Coeff-Com: -0.956D+00 0.830D+00 0.103D+01 - Coeff: 0.214D-02-0.562D-01-0.432D-01 0.103D+00 0.248D+00-0.161D+00 - Coeff: -0.956D+00 0.830D+00 0.103D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.51D-07 MaxDP=6.85D-06 DE=-1.03D-09 OVMax= 5.32D-05 - - Cycle 22 Pass 1 IDiag 1: - E= -230.706379145142 Delta-E= -0.000000000165 Rises=F Damp=F - DIIS: error= 9.73D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.706379145142 IErMin=10 ErrMin= 9.73D-08 - ErrMax= 9.73D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.57D-12 BMatP= 3.36D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D-03 0.753D-02 0.180D-02-0.608D-01-0.375D-01 0.250D+00 - Coeff-Com: 0.600D-01-0.489D+00 0.170D+00 0.110D+01 - Coeff: 0.100D-03 0.753D-02 0.180D-02-0.608D-01-0.375D-01 0.250D+00 - Coeff: 0.600D-01-0.489D+00 0.170D+00 0.110D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=4.06D-08 MaxDP=1.72D-06 DE=-1.65D-10 OVMax= 1.41D-05 - - Cycle 23 Pass 1 IDiag 1: - E= -230.706379145154 Delta-E= -0.000000000012 Rises=F Damp=F - DIIS: error= 1.79D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.706379145154 IErMin=11 ErrMin= 1.79D-08 - ErrMax= 1.79D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.34D-13 BMatP= 4.57D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.169D-03 0.524D-02 0.448D-02-0.159D-01-0.211D-01 0.388D-01 - Coeff-Com: 0.725D-01-0.102D+00-0.644D-01 0.816D-01 0.100D+01 - Coeff: -0.169D-03 0.524D-02 0.448D-02-0.159D-01-0.211D-01 0.388D-01 - Coeff: 0.725D-01-0.102D+00-0.644D-01 0.816D-01 0.100D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.19D-09 MaxDP=1.10D-07 DE=-1.15D-11 OVMax= 9.30D-07 - - SCF Done: E(UM062X) = -230.706379145 A.U. after 23 cycles - NFock= 23 Conv=0.32D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295257027580D+02 PE=-7.771490614354D+02 EE= 1.988487679416D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7543, after 0.7500 - Leave Link 502 at Thu May 23 13:36:53 2019, MaxMem= 671088640 cpu: 689.0 elap: 52.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.19D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670713554 working-precision words and 3212 shell-pairs - IPart= 0 NShTot= 3212 NBatch= 62 AvBLen= 51.8 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33463092 working-precision words and 3347 shell-pairs - PRISM was handed 33463092 working-precision words and 3347 shell-pairs - PRISM was handed 33463092 working-precision words and 3347 shell-pairs - PRISM was handed 33463092 working-precision words and 3347 shell-pairs - PRISM was handed 33463092 working-precision words and 3347 shell-pairs - PRISM was handed 33463092 working-precision words and 3347 shell-pairs - PRISM was handed 33463092 working-precision words and 3347 shell-pairs - PRISM was handed 33463092 working-precision words and 3347 shell-pairs - PRISM was handed 33463092 working-precision words and 3347 shell-pairs - PRISM was handed 33463092 working-precision words and 3347 shell-pairs - PRISM was handed 33463092 working-precision words and 3347 shell-pairs - PRISM was handed 33463092 working-precision words and 3347 shell-pairs - PRISM was handed 33463092 working-precision words and 3347 shell-pairs - PRISM was handed 33463092 working-precision words and 3347 shell-pairs - PRISM was handed 33463092 working-precision words and 3347 shell-pairs - PRISM was handed 33463092 working-precision words and 3347 shell-pairs - PRISM was handed 33463092 working-precision words and 3347 shell-pairs - PRISM was handed 33463092 working-precision words and 3347 shell-pairs - PRISM was handed 33463092 working-precision words and 3347 shell-pairs - PRISM was handed 33463092 working-precision words and 3347 shell-pairs - IPart= 6 NShTot= 175 NBatch= 32 AvBLen= 5.5 - IPart= 2 NShTot= 191 NBatch= 48 AvBLen= 4.0 - IPart= 18 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 19 NShTot= 146 NBatch= 20 AvBLen= 7.3 - IPart= 10 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 15 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 0 NShTot= 204 NBatch= 60 AvBLen= 3.4 - IPart= 7 NShTot= 170 NBatch= 28 AvBLen= 6.1 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 4 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 3 NShTot= 187 NBatch= 44 AvBLen= 4.3 - IPart= 12 NShTot= 157 NBatch= 25 AvBLen= 6.3 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 14 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 11 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 9 NShTot= 164 NBatch= 28 AvBLen= 5.9 - IPart= 1 NShTot= 199 NBatch= 55 AvBLen= 3.6 - IPart= 5 NShTot= 177 NBatch= 34 AvBLen= 5.2 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 16. - PRISM was handed 33477415 working-precision words and 3051 shell-pairs - PRISM was handed 33477415 working-precision words and 3051 shell-pairs - PRISM was handed 33477415 working-precision words and 3051 shell-pairs - PRISM was handed 33477415 working-precision words and 3051 shell-pairs - PRISM was handed 33477415 working-precision words and 3051 shell-pairs - PRISM was handed 33477415 working-precision words and 3051 shell-pairs - PRISM was handed 33477415 working-precision words and 3051 shell-pairs - PRISM was handed 33477415 working-precision words and 3051 shell-pairs - PRISM was handed 33477415 working-precision words and 3051 shell-pairs - PRISM was handed 33477415 working-precision words and 3051 shell-pairs - PRISM was handed 33477415 working-precision words and 3051 shell-pairs - PRISM was handed 33477415 working-precision words and 3051 shell-pairs - PRISM was handed 33477415 working-precision words and 3051 shell-pairs - PRISM was handed 33477415 working-precision words and 3051 shell-pairs - PRISM was handed 33477415 working-precision words and 3051 shell-pairs - PRISM was handed 33477415 working-precision words and 3051 shell-pairs - PRISM was handed 33477415 working-precision words and 3051 shell-pairs - PRISM was handed 33477415 working-precision words and 3051 shell-pairs - PRISM was handed 33477415 working-precision words and 3051 shell-pairs - PRISM was handed 33477415 working-precision words and 3051 shell-pairs - IPart= 7 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 6 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 18 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 19 NShTot= 1485 NBatch= 135 AvBLen= 11.0 - IPart= 16 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 8 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 14 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 11 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 2 NShTot= 1914 NBatch= 174 AvBLen= 11.0 - IPart= 15 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 13 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 12 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 4 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 9 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 1 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 10 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 5 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 3 NShTot= 1870 NBatch= 170 AvBLen= 11.0 - IPart= 0 NShTot= 2057 NBatch= 187 AvBLen= 11.0 - PrSmSu: NxtVal= 321. - Force l701 out - I= 0 X= -1.621423522196D-01 Y= 2.174134640298D-01 Z= 8.181587188562D-01 - I= 1 X= 1.686010792508D+00 Y= 8.910911092855D+00 Z= 1.949038393069D+00 - I= 2 X= -6.482334685978D+00 Y= -8.073226344233D+00 Z= -6.257119441192D+00 - I= 3 X= 3.097596725124D+00 Y= 1.142580601881D+00 Z= -9.343364193610D-01 - I= 4 X= 1.982974264998D+00 Y= -1.593657556651D+00 Z= 8.942911128774D-01 - I= 5 X= 2.737059642936D+00 Y= -8.990328247490D-02 Z= 9.128316494026D-01 - I= 6 X= -1.234312955691D-01 Y= 2.862577857874D+00 Z= -8.432610841913D-02 - I= 7 X= 6.628084939353D-01 Y= -5.363986631326D-01 Z= -2.758922131134D+00 - I= 8 X= -4.366888382387D-01 Y= 5.206686802378D-01 Z= 2.724192262606D+00 - I= 9 X= 4.861549527179D-01 Y= -2.945554935895D+00 Z= 2.602967632667D-02 - I= 10 X= -9.993542819237D-01 Y= -7.555687837695D-02 Z= 3.936871868770D+00 - I= 11 X= -2.610795770509D+00 Y= -1.224405720848D-01 Z= -4.085508629450D-01 - Leave Link 701 at Thu May 23 13:36:53 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:36:53 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670736157 working-precision words and 3215 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5169720 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473302 working-precision words and 3215 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473302 working-precision words and 3215 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473302 working-precision words and 3215 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473302 working-precision words and 3215 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473302 working-precision words and 3215 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473302 working-precision words and 3215 shell-pairs - PrismC was handed 33473302 working-precision words and 3215 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473302 working-precision words and 3215 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473302 working-precision words and 3215 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473302 working-precision words and 3215 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473302 working-precision words and 3215 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473302 working-precision words and 3215 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473302 working-precision words and 3215 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473302 working-precision words and 3215 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473302 working-precision words and 3215 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473302 working-precision words and 3215 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473302 working-precision words and 3215 shell-pairs - PrismC was handed 33473302 working-precision words and 3215 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473302 working-precision words and 3215 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473302 working-precision words and 3215 shell-pairs - IPart= 16 NShTot= 194807 NShNF= 194807 NShFF= 0 MinMC= 7 - NShCPU= 194807 NBCPU= 4438 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 189387 NShNF= 189387 NShFF= 0 MinMC= 7 - NShCPU= 189387 NBCPU= 4661 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 214216 NShNF= 214216 NShFF= 0 MinMC= 7 - NShCPU= 214216 NBCPU= 4656 AvBCPU= 46.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 203216 NShNF= 203216 NShFF= 0 MinMC= 7 - NShCPU= 203216 NBCPU= 4765 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 208434 NShNF= 208434 NShFF= 0 MinMC= 7 - NShCPU= 208434 NBCPU= 4848 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 208561 NShNF= 208561 NShFF= 0 MinMC= 7 - NShCPU= 208561 NBCPU= 4905 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 192328 NShNF= 192328 NShFF= 0 MinMC= 7 - NShCPU= 192328 NBCPU= 4459 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 216107 NShNF= 216107 NShFF= 0 MinMC= 7 - NShCPU= 216107 NBCPU= 5681 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 195121 NShNF= 195121 NShFF= 0 MinMC= 7 - NShCPU= 195121 NBCPU= 4492 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 202640 NShNF= 202640 NShFF= 0 MinMC= 7 - NShCPU= 202640 NBCPU= 4588 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 203064 NShNF= 203064 NShFF= 0 MinMC= 7 - NShCPU= 203064 NBCPU= 4537 AvBCPU= 44.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 197250 NShNF= 197250 NShFF= 0 MinMC= 7 - NShCPU= 197250 NBCPU= 4833 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 207411 NShNF= 207411 NShFF= 0 MinMC= 7 - NShCPU= 207411 NBCPU= 4473 AvBCPU= 46.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 204499 NShNF= 204499 NShFF= 0 MinMC= 7 - NShCPU= 204499 NBCPU= 4590 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 223258 NShNF= 223258 NShFF= 0 MinMC= 7 - NShCPU= 223258 NBCPU= 5387 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 215243 NShNF= 215243 NShFF= 0 MinMC= 7 - NShCPU= 215243 NBCPU= 4787 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 194764 NShNF= 194764 NShFF= 0 MinMC= 7 - NShCPU= 194764 NBCPU= 4527 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 196005 NShNF= 196005 NShFF= 0 MinMC= 7 - NShCPU= 196005 NBCPU= 4571 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 192843 NShNF= 192843 NShFF= 0 MinMC= 7 - NShCPU= 192843 NBCPU= 4638 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 201448 NShNF= 201448 NShFF= 0 MinMC= 7 - NShCPU= 201448 NBCPU= 4607 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5571585 LenVP= 33473303 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 17 11764 of 13598 points in 13 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10023 of 11048 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10045 of 10718 points in 10 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10917 of 12088 points in 13 batches and 95 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11085 of 12362 points in 12 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10788 of 11960 points in 10 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10777 of 11364 points in 9 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10715 of 11604 points in 10 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11409 of 13112 points in 13 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11237 of 12200 points in 12 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 12088 of 13808 points in 14 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 12591 of 13704 points in 12 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9986 of 10564 points in 8 batches and 33 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11331 of 12088 points in 10 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10201 of 10648 points in 10 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 11685 of 13492 points in 13 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10123 of 10732 points in 10 batches and 41 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11425 of 12614 points in 13 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 13714 of 15422 points in 14 batches and 80 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 13118 of 13928 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -1.621423522196D-01 Y= 2.174134640298D-01 Z= 8.181587188562D-01 - I= 1 X= 1.782797324978D-03 Y= -6.157316642573D-03 Z= 3.441974333426D-03 - I= 2 X= 1.476033171645D-03 Y= 9.516845450364D-05 Z= -3.186674031627D-03 - I= 3 X= 4.486992355888D-03 Y= -3.318500855265D-05 Z= 2.407520375730D-03 - I= 4 X= 6.618792040362D-03 Y= 3.044853391490D-03 Z= -9.303594934160D-03 - I= 5 X= 1.067859320297D-03 Y= 5.380086484428D-04 Z= -5.012752326573D-04 - I= 6 X= 1.973262181296D-05 Y= -1.348030091060D-04 Z= 1.640471878408D-04 - I= 7 X= 4.051798249072D-05 Y= -3.426503339709D-04 Z= 1.808158132506D-04 - I= 8 X= -7.592352057176D-03 Y= 1.910873189232D-03 Z= -3.330865313012D-03 - I= 9 X= -3.708136978454D-03 Y= 8.967506001039D-04 Z= -2.055517481348D-03 - I= 10 X= 2.879628549798D-03 Y= 3.464433549554D-03 Z= -7.411407946325D-04 - I= 11 X= -7.071864331696D-03 Y= -3.282132839139D-03 Z= 1.292471007719D-02 - Leave Link 703 at Thu May 23 13:36:58 2019, MaxMem= 671088640 cpu: 102.2 elap: 5.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-1.62142352D-01 2.17413464D-01 8.18158719D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001782797 -0.006157317 0.003441974 - 2 8 0.001476033 0.000095168 -0.003186674 - 3 6 0.004486992 -0.000033185 0.002407520 - 4 6 0.006618792 0.003044853 -0.009303595 - 5 1 0.001067859 0.000538009 -0.000501275 - 6 1 0.000019733 -0.000134803 0.000164047 - 7 1 0.000040518 -0.000342650 0.000180816 - 8 1 -0.007592352 0.001910873 -0.003330865 - 9 1 -0.003708137 0.000896751 -0.002055517 - 10 1 0.002879629 0.003464434 -0.000741141 - 11 1 -0.007071864 -0.003282133 0.012924710 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.012924710 RMS 0.004165409 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001763311 0.002489392 -0.006605434 - 2 8 0.001541707 -0.003100486 0.000593928 - 3 6 0.004435598 0.002472010 -0.000380779 - 4 6 0.006786024 -0.008574139 0.004480005 - 5 1 0.001073455 -0.000388587 0.000614612 - 6 1 0.000017450 0.000141683 -0.000158412 - 7 1 0.000039674 0.000126641 -0.000366242 - 8 1 -0.007537006 -0.003162938 0.002362047 - 9 1 -0.003671793 -0.001973899 0.001183745 - 10 1 0.002864503 -0.000134086 0.003552533 - 11 1 -0.007312923 0.012104410 -0.005276003 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.012104410 RMS 0.004165409 - Final forces over variables, Energy=-2.30706379D+02: - -5.05726732D-03 5.03172466D-03 9.45129289D-03-9.73659082D-03 - -2.05058752D-03 2.75932744D-04 2.32463083D-04 5.04350207D-03 - 3.64567461D-03 8.65970768D-03-1.46224809D-02 2.97782872D-03 - -1.41908486D-04-5.31973622D-03 1.23429669D-03 1.82383436D-03 - 1.71543729D-03 1.62947828D-03-9.46898241D-04-2.39923613D-03 - 4.57340960D-03-3.55579748D-02-4.24475963D-03 2.38081512D-02 - 1.77150430D-02 8.80243031D-04 1.23687114D-03 7.43710976D-03 - -7.03252650D-03-3.39678967D-03 5.52759298D-04 2.51299565D-03 - -2.79753273D-03 1.15201624D-03 3.11225259D-03-3.65023799D-03 - 2.99310976D-04 2.25954733D-03-1.41430502D-03-1.75079721D-03 - 2.62903874D-03 - Leave Link 716 at Thu May 23 13:36:58 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.015005447 RMS 0.003666692 - Search for a saddle point. - Step number 2 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 - ITU= 0 0 - Eigenvalues --- -0.00403 -0.00063 0.00001 0.00178 0.00489 - Eigenvalues --- 0.00902 0.02325 0.03126 0.03947 0.04503 - Eigenvalues --- 0.04549 0.09203 0.11450 0.11653 0.11971 - Eigenvalues --- 0.13991 0.16173 0.16459 0.29626 0.33708 - Eigenvalues --- 0.33910 0.34259 0.34898 0.35141 0.36548 - Eigenvalues --- 0.48283 0.52386 - Eigenvectors required to have negative eigenvalues: - A3 D1 A2 A16 R3 - 1 -0.76670 -0.52217 -0.25646 -0.17671 0.15550 - D2 D15 D13 D14 A1 - 1 0.07451 0.06191 0.05729 0.05440 0.04542 - Eigenvalue 2 is -6.32D-04 should be greater than 0.000000 Eigenvector: - D3 D2 D13 D14 D15 - 1 0.53658 0.52677 0.37950 0.37492 0.36272 - A3 D1 R3 D7 D4 - 1 0.11518 0.04465 0.02143 -0.02055 -0.02004 - RFO step: Lambda0=5.190883789D-06 Lambda=-5.69935167D-03. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.797 - Iteration 1 RMS(Cart)= 0.17049638 RMS(Int)= 0.03611469 - Iteration 2 RMS(Cart)= 0.07010285 RMS(Int)= 0.00451802 - Iteration 3 RMS(Cart)= 0.00455723 RMS(Int)= 0.00077287 - Iteration 4 RMS(Cart)= 0.00001644 RMS(Int)= 0.00077280 - Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077280 - ITry= 1 IFail=0 DXMaxC= 8.61D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47000 -0.00102 0.00000 0.00191 0.00191 2.47191 - R2 1.83512 0.00191 0.00000 0.00195 0.00195 1.83707 - R3 4.11084 0.00666 0.00000 0.22267 0.22267 4.33351 - R4 2.87656 -0.00287 0.00000 0.00132 0.00132 2.87788 - R5 2.06026 -0.00068 0.00000 -0.00073 -0.00073 2.05953 - R6 2.05868 0.00013 0.00000 0.00081 0.00081 2.05949 - R7 2.05881 0.00008 0.00000 0.00006 0.00006 2.05887 - R8 2.06189 0.00193 0.00000 -0.00047 -0.00047 2.06142 - R9 2.05540 0.00156 0.00000 0.00198 0.00198 2.05738 - R10 2.05136 0.00369 0.00000 0.00362 0.00362 2.05498 - A1 1.87976 -0.00523 0.00000 -0.02658 -0.02740 1.85237 - A2 1.52035 0.00174 0.00000 0.00595 0.00698 1.52733 - A3 1.87039 0.00054 0.00000 0.13987 0.14022 2.01061 - A4 1.94293 -0.00166 0.00000 0.00178 0.00178 1.94472 - A5 1.94251 0.00032 0.00000 -0.00165 -0.00165 1.94087 - A6 1.93942 0.00060 0.00000 -0.00025 -0.00025 1.93917 - A7 1.87981 0.00056 0.00000 0.00010 0.00010 1.87991 - A8 1.87677 0.00057 0.00000 0.00206 0.00206 1.87883 - A9 1.87937 -0.00034 0.00000 -0.00204 -0.00204 1.87734 - A10 1.94635 -0.00087 0.00000 -0.00516 -0.00379 1.94256 - A11 1.95761 0.00142 0.00000 -0.00866 -0.00896 1.94866 - A12 2.04240 -0.01501 0.00000 -0.08549 -0.08551 1.95689 - A13 1.89377 -0.00209 0.00000 -0.01116 -0.01242 1.88135 - A14 1.76586 0.01078 0.00000 0.08762 0.08758 1.85344 - A15 1.84340 0.00718 0.00000 0.03464 0.03281 1.87620 - A16 2.58052 0.00060 0.00000 -0.01451 -0.01451 2.56601 - D1 1.61401 0.00040 0.00000 0.04450 0.04302 1.65703 - D2 -2.84079 0.00257 0.00000 0.31322 0.31182 -2.52897 - D3 -0.96210 -0.00235 0.00000 0.29353 0.29493 -0.66717 - D4 1.06513 -0.00191 0.00000 -0.02829 -0.02838 1.03676 - D5 -1.06307 0.00041 0.00000 -0.00385 -0.00343 -1.06649 - D6 3.08591 0.00133 0.00000 0.02449 0.02415 3.11006 - D7 -1.03222 -0.00171 0.00000 -0.02850 -0.02859 -1.06081 - D8 3.12276 0.00061 0.00000 -0.00407 -0.00364 3.11912 - D9 0.98855 0.00153 0.00000 0.02428 0.02394 1.01249 - D10 -3.12665 -0.00190 0.00000 -0.02466 -0.02474 3.13180 - D11 1.02834 0.00042 0.00000 -0.00022 0.00021 1.02855 - D12 -1.10587 0.00134 0.00000 0.02813 0.02779 -1.07809 - D13 -1.61449 -0.00045 0.00000 0.20824 0.20901 -1.40548 - D14 0.50368 -0.00194 0.00000 0.21833 0.21598 0.71966 - D15 2.47637 0.00236 0.00000 0.25169 0.25328 2.72965 - Item Value Threshold Converged? - Maximum Force 0.015005 0.000450 NO - RMS Force 0.003667 0.000300 NO - Maximum Displacement 0.861189 0.001800 NO - RMS Displacement 0.228114 0.001200 NO - Predicted change in Energy=-3.195377D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:36:58 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.677885 -0.091811 -0.538254 - 2 8 0 2.260209 0.288544 0.569583 - 3 6 0 -2.286795 0.173899 -0.367269 - 4 6 0 -1.325497 -0.312145 0.709263 - 5 1 0 -3.280741 -0.253382 -0.235783 - 6 1 0 -1.936530 -0.101313 -1.361912 - 7 1 0 -2.387574 1.258453 -0.342613 - 8 1 0 -1.229800 -1.398687 0.693820 - 9 1 0 -1.656986 -0.021470 1.704718 - 10 1 0 1.981013 -1.000375 -0.704595 - 11 1 0 -0.321802 0.082716 0.570587 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308080 0.000000 - 3 C 3.977251 4.643930 0.000000 - 4 C 3.259624 3.638355 1.522910 0.000000 - 5 H 4.970470 5.625338 1.089856 2.172451 0.000000 - 6 H 3.707088 4.636301 1.089836 2.169695 1.760169 - 7 H 4.288292 4.834740 1.089505 2.168232 1.759205 - 8 H 3.417684 3.878447 2.171676 1.090857 2.526310 - 9 H 4.019607 4.090117 2.174387 1.088718 2.540847 - 10 H 0.972134 1.833792 4.439244 3.661374 5.335151 - 11 H 2.293193 2.590202 2.179240 1.087451 3.085209 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758230 0.000000 - 8 H 2.531537 3.078153 0.000000 - 9 H 3.080379 2.522603 1.761002 0.000000 - 10 H 4.072778 4.931317 3.524704 4.471922 0.000000 - 11 H 2.525028 2.546312 1.741896 1.754943 2.846424 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 2.93D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.640998 0.626202 0.129269 - 2 8 0 -2.241457 -0.453784 -0.299860 - 3 6 0 2.317161 0.427200 -0.205255 - 4 6 0 1.350809 -0.663137 0.238120 - 5 1 0 3.315673 0.262795 0.199380 - 6 1 0 1.982361 1.409638 0.127110 - 7 1 0 2.401795 0.458651 -1.291013 - 8 1 0 1.271180 -0.703946 1.325302 - 9 1 0 1.666602 -1.645370 -0.109442 - 10 1 0 -1.928895 0.747663 1.049816 - 11 1 0 0.343105 -0.493157 -0.133618 - --------------------------------------------------------------------- - Rotational constants (GHZ): 16.3866667 2.0615045 1.9361527 - Leave Link 202 at Thu May 23 13:36:58 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 117.3209208799 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:36:59 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.20D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:36:59 2019, MaxMem= 671088640 cpu: 5.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:36:59 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.998162 -0.060360 -0.004571 -0.002978 Ang= -6.95 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.651891586867 - Leave Link 401 at Thu May 23 13:37:00 2019, MaxMem= 671088640 cpu: 13.0 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.622601288467 - DIIS: error= 1.46D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.622601288467 IErMin= 1 ErrMin= 1.46D-02 - ErrMax= 1.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-01 BMatP= 2.31D-01 - IDIUse=3 WtCom= 8.54D-01 WtEn= 1.46D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.83D-03 MaxDP=3.73D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.544602321164 Delta-E= 0.077998967303 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.55D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.622601288467 IErMin= 1 ErrMin= 1.46D-02 - ErrMax= 4.55D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.71D-01 BMatP= 2.31D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.778D+00 0.222D+00 - Coeff: 0.778D+00 0.222D+00 - Gap= 0.459 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.03D-03 MaxDP=2.81D-02 DE= 7.80D-02 OVMax= 1.31D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.700052509287 Delta-E= -0.155450188122 Rises=F Damp=F - DIIS: error= 9.00D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.700052509287 IErMin= 3 ErrMin= 9.00D-03 - ErrMax= 9.00D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.07D-02 BMatP= 2.31D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.758D-01 0.154D+00 0.922D+00 - Coeff: -0.758D-01 0.154D+00 0.922D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=3.39D-04 MaxDP=7.76D-03 DE=-1.55D-01 OVMax= 4.11D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.708839404738 Delta-E= -0.008786895452 Rises=F Damp=F - DIIS: error= 1.53D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.708839404738 IErMin= 4 ErrMin= 1.53D-03 - ErrMax= 1.53D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-03 BMatP= 3.07D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.290D-01 0.760D-02 0.159D+00 0.862D+00 - Coeff: -0.290D-01 0.760D-02 0.159D+00 0.862D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=7.23D-05 MaxDP=2.00D-03 DE=-8.79D-03 OVMax= 9.70D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.709188220873 Delta-E= -0.000348816135 Rises=F Damp=F - DIIS: error= 9.85D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.709188220873 IErMin= 5 ErrMin= 9.85D-04 - ErrMax= 9.85D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.47D-04 BMatP= 1.25D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.847D-02-0.502D-02 0.177D-01 0.363D+00 0.633D+00 - Coeff: -0.847D-02-0.502D-02 0.177D-01 0.363D+00 0.633D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.36D-05 MaxDP=1.48D-03 DE=-3.49D-04 OVMax= 6.42D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.709286403751 Delta-E= -0.000098182877 Rises=F Damp=F - DIIS: error= 5.21D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.709286403751 IErMin= 6 ErrMin= 5.21D-04 - ErrMax= 5.21D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-04 BMatP= 3.47D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.141D-02-0.359D-02-0.306D-01-0.712D-02 0.367D+00 0.673D+00 - Coeff: 0.141D-02-0.359D-02-0.306D-01-0.712D-02 0.367D+00 0.673D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=2.69D-05 MaxDP=1.01D-03 DE=-9.82D-05 OVMax= 7.46D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.709349960367 Delta-E= -0.000063556616 Rises=F Damp=F - DIIS: error= 4.28D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.709349960367 IErMin= 7 ErrMin= 4.28D-04 - ErrMax= 4.28D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.09D-05 BMatP= 1.35D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.204D-02 0.938D-03-0.789D-02-0.874D-01-0.568D-01-0.594D-02 - Coeff-Com: 0.116D+01 - Coeff: 0.204D-02 0.938D-03-0.789D-02-0.874D-01-0.568D-01-0.594D-02 - Coeff: 0.116D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.05D-05 MaxDP=1.21D-03 DE=-6.36D-05 OVMax= 1.01D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.709399697933 Delta-E= -0.000049737567 Rises=F Damp=F - DIIS: error= 3.55D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.709399697933 IErMin= 8 ErrMin= 3.55D-04 - ErrMax= 3.55D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-05 BMatP= 2.09D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.718D-04 0.629D-03 0.873D-02 0.661D-02-0.962D-01-0.287D+00 - Coeff-Com: 0.126D+00 0.124D+01 - Coeff: -0.718D-04 0.629D-03 0.873D-02 0.661D-02-0.962D-01-0.287D+00 - Coeff: 0.126D+00 0.124D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.17D-05 MaxDP=1.24D-03 DE=-4.97D-05 OVMax= 1.09D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.709440402282 Delta-E= -0.000040704348 Rises=F Damp=F - DIIS: error= 2.75D-04 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.709440402282 IErMin= 9 ErrMin= 2.75D-04 - ErrMax= 2.75D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.04D-06 BMatP= 1.31D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.168D-02-0.302D-03 0.718D-02 0.644D-01 0.313D-01-0.928D-02 - Coeff-Com: -0.824D+00-0.138D-01 0.175D+01 - Coeff: -0.168D-02-0.302D-03 0.718D-02 0.644D-01 0.313D-01-0.928D-02 - Coeff: -0.824D+00-0.138D-01 0.175D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.86D-05 MaxDP=2.00D-03 DE=-4.07D-05 OVMax= 1.70D-02 - - Cycle 10 Pass 0 IDiag 1: - E= -230.709484000174 Delta-E= -0.000043597892 Rises=F Damp=F - DIIS: error= 1.61D-04 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.709484000174 IErMin=10 ErrMin= 1.61D-04 - ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.06D-06 BMatP= 7.04D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.840D-03-0.990D-04-0.862D-02-0.449D-01 0.233D-01 0.241D+00 - Coeff-Com: 0.315D+00-0.580D+00-0.118D+01 0.223D+01 - Coeff: 0.840D-03-0.990D-04-0.862D-02-0.449D-01 0.233D-01 0.241D+00 - Coeff: 0.315D+00-0.580D+00-0.118D+01 0.223D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.80D-05 MaxDP=2.27D-03 DE=-4.36D-05 OVMax= 1.69D-02 - - Cycle 11 Pass 0 IDiag 1: - E= -230.709507150018 Delta-E= -0.000023149844 Rises=F Damp=F - DIIS: error= 6.02D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.709507150018 IErMin=11 ErrMin= 6.02D-05 - ErrMax= 6.02D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.56D-07 BMatP= 3.06D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.306D-03 0.106D-03-0.154D-02-0.128D-01-0.130D-01 0.189D-01 - Coeff-Com: 0.144D+00 0.713D-01-0.417D+00-0.176D+00 0.138D+01 - Coeff: 0.306D-03 0.106D-03-0.154D-02-0.128D-01-0.130D-01 0.189D-01 - Coeff: 0.144D+00 0.713D-01-0.417D+00-0.176D+00 0.138D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.06D-05 MaxDP=1.03D-03 DE=-2.31D-05 OVMax= 7.22D-03 - - Cycle 12 Pass 0 IDiag 1: - E= -230.709511025360 Delta-E= -0.000003875342 Rises=F Damp=F - DIIS: error= 1.83D-05 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.709511025360 IErMin=12 ErrMin= 1.83D-05 - ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.25D-07 BMatP= 7.56D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.199D-03 0.672D-04 0.253D-02 0.123D-01-0.165D-01-0.699D-01 - Coeff-Com: -0.839D-01 0.245D+00 0.288D+00-0.866D+00 0.511D+00 0.978D+00 - Coeff: -0.199D-03 0.672D-04 0.253D-02 0.123D-01-0.165D-01-0.699D-01 - Coeff: -0.839D-01 0.245D+00 0.288D+00-0.866D+00 0.511D+00 0.978D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.80D-06 MaxDP=3.94D-04 DE=-3.88D-06 OVMax= 2.69D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 13 Pass 1 IDiag 1: - E= -230.709507899946 Delta-E= 0.000003125414 Rises=F Damp=F - DIIS: error= 3.47D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.709507899946 IErMin= 1 ErrMin= 3.47D-05 - ErrMax= 3.47D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.39D-07 BMatP= 6.39D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.80D-06 MaxDP=3.94D-04 DE= 3.13D-06 OVMax= 1.11D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.709507996842 Delta-E= -0.000000096895 Rises=F Damp=F - DIIS: error= 9.06D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.709507996842 IErMin= 2 ErrMin= 9.06D-06 - ErrMax= 9.06D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.15D-08 BMatP= 6.39D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.261D-01 0.974D+00 - Coeff: 0.261D-01 0.974D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.86D-07 MaxDP=2.14D-05 DE=-9.69D-08 OVMax= 8.78D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.709508000542 Delta-E= -0.000000003701 Rises=F Damp=F - DIIS: error= 9.29D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.709508000542 IErMin= 2 ErrMin= 9.06D-06 - ErrMax= 9.29D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.90D-08 BMatP= 3.15D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.310D-01 0.604D+00 0.427D+00 - Coeff: -0.310D-01 0.604D+00 0.427D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.46D-07 MaxDP=1.03D-05 DE=-3.70D-09 OVMax= 3.35D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.709508011050 Delta-E= -0.000000010507 Rises=F Damp=F - DIIS: error= 3.00D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.709508011050 IErMin= 4 ErrMin= 3.00D-06 - ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.24D-09 BMatP= 3.15D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.962D-02 0.657D-01 0.262D-01 0.918D+00 - Coeff: -0.962D-02 0.657D-01 0.262D-01 0.918D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.79D-07 MaxDP=9.19D-06 DE=-1.05D-08 OVMax= 5.27D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.709508013793 Delta-E= -0.000000002743 Rises=F Damp=F - DIIS: error= 2.74D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.709508013793 IErMin= 5 ErrMin= 2.74D-06 - ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.78D-09 BMatP= 2.24D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.125D-01-0.273D+00-0.275D+00 0.359D+00 0.118D+01 - Coeff: 0.125D-01-0.273D+00-0.275D+00 0.359D+00 0.118D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.79D-07 MaxDP=1.37D-05 DE=-2.74D-09 OVMax= 8.81D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.709508017080 Delta-E= -0.000000003287 Rises=F Damp=F - DIIS: error= 2.26D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.709508017080 IErMin= 6 ErrMin= 2.26D-06 - ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.01D-10 BMatP= 1.78D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.636D-04 0.466D-01 0.381D-01-0.341D+00-0.276D+00 0.153D+01 - Coeff: 0.636D-04 0.466D-01 0.381D-01-0.341D+00-0.276D+00 0.153D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.63D-07 MaxDP=1.36D-05 DE=-3.29D-09 OVMax= 9.00D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.709508019214 Delta-E= -0.000000002134 Rises=F Damp=F - DIIS: error= 1.70D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.709508019214 IErMin= 7 ErrMin= 1.70D-06 - ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.69D-10 BMatP= 5.01D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.433D-02 0.868D-01 0.101D+00-0.687D-01-0.354D+00-0.448D+00 - Coeff-Com: 0.169D+01 - Coeff: -0.433D-02 0.868D-01 0.101D+00-0.687D-01-0.354D+00-0.448D+00 - Coeff: 0.169D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.57D-07 MaxDP=1.26D-05 DE=-2.13D-09 OVMax= 9.03D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.709508020694 Delta-E= -0.000000001481 Rises=F Damp=F - DIIS: error= 1.16D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.709508020694 IErMin= 8 ErrMin= 1.16D-06 - ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-10 BMatP= 2.69D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.240D-03-0.390D-01-0.147D-01 0.224D+00 0.263D+00-0.113D+01 - Coeff-Com: -0.140D+00 0.183D+01 - Coeff: -0.240D-03-0.390D-01-0.147D-01 0.224D+00 0.263D+00-0.113D+01 - Coeff: -0.140D+00 0.183D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.99D-07 MaxDP=1.41D-05 DE=-1.48D-09 OVMax= 1.05D-04 - - Cycle 21 Pass 1 IDiag 1: - E= -230.709508021715 Delta-E= -0.000000001021 Rises=F Damp=F - DIIS: error= 5.09D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.709508021715 IErMin= 9 ErrMin= 5.09D-07 - ErrMax= 5.09D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.23D-11 BMatP= 1.46D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.263D-02-0.597D-01-0.491D-01 0.937D-01 0.285D+00-0.161D+00 - Coeff-Com: -0.881D+00 0.570D+00 0.120D+01 - Coeff: 0.263D-02-0.597D-01-0.491D-01 0.937D-01 0.285D+00-0.161D+00 - Coeff: -0.881D+00 0.570D+00 0.120D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.87D-07 MaxDP=8.32D-06 DE=-1.02D-09 OVMax= 6.57D-05 - - Cycle 22 Pass 1 IDiag 1: - E= -230.709508021949 Delta-E= -0.000000000234 Rises=F Damp=F - DIIS: error= 1.01D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.709508021949 IErMin=10 ErrMin= 1.01D-07 - ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.29D-12 BMatP= 4.23D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.909D-04 0.557D-02 0.506D-02-0.497D-01-0.382D-01 0.224D+00 - Coeff-Com: -0.151D-01-0.342D+00 0.978D-01 0.111D+01 - Coeff: 0.909D-04 0.557D-02 0.506D-02-0.497D-01-0.382D-01 0.224D+00 - Coeff: -0.151D-01-0.342D+00 0.978D-01 0.111D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.70D-08 MaxDP=1.48D-06 DE=-2.34D-10 OVMax= 1.28D-05 - - Cycle 23 Pass 1 IDiag 1: - E= -230.709508021958 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 2.42D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.709508021958 IErMin=11 ErrMin= 2.42D-08 - ErrMax= 2.42D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.49D-13 BMatP= 4.29D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.216D-03 0.586D-02 0.525D-02-0.154D-01-0.280D-01 0.410D-01 - Coeff-Com: 0.693D-01-0.750D-01-0.108D+00 0.806D-01 0.102D+01 - Coeff: -0.216D-03 0.586D-02 0.525D-02-0.154D-01-0.280D-01 0.410D-01 - Coeff: 0.693D-01-0.750D-01-0.108D+00 0.806D-01 0.102D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.99D-09 MaxDP=1.83D-07 DE=-9.27D-12 OVMax= 1.57D-06 - - SCF Done: E(UM062X) = -230.709508022 A.U. after 23 cycles - NFock= 23 Conv=0.50D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295172703307D+02 PE=-7.756736041481D+02 EE= 1.981259049155D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 13:37:54 2019, MaxMem= 671088640 cpu: 717.1 elap: 54.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.99D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670714032 working-precision words and 3206 shell-pairs - IPart= 0 NShTot= 3206 NBatch= 62 AvBLen= 51.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33463274 working-precision words and 3347 shell-pairs - PRISM was handed 33463274 working-precision words and 3347 shell-pairs - PRISM was handed 33463274 working-precision words and 3347 shell-pairs - PRISM was handed 33463274 working-precision words and 3347 shell-pairs - PRISM was handed 33463274 working-precision words and 3347 shell-pairs - PRISM was handed 33463274 working-precision words and 3347 shell-pairs - PRISM was handed 33463274 working-precision words and 3347 shell-pairs - PRISM was handed 33463274 working-precision words and 3347 shell-pairs - PRISM was handed 33463274 working-precision words and 3347 shell-pairs - PRISM was handed 33463274 working-precision words and 3347 shell-pairs - PRISM was handed 33463274 working-precision words and 3347 shell-pairs - PRISM was handed 33463274 working-precision words and 3347 shell-pairs - PRISM was handed 33463274 working-precision words and 3347 shell-pairs - PRISM was handed 33463274 working-precision words and 3347 shell-pairs - PRISM was handed 33463274 working-precision words and 3347 shell-pairs - PRISM was handed 33463274 working-precision words and 3347 shell-pairs - PRISM was handed 33463274 working-precision words and 3347 shell-pairs - PRISM was handed 33463274 working-precision words and 3347 shell-pairs - PRISM was handed 33463274 working-precision words and 3347 shell-pairs - PRISM was handed 33463274 working-precision words and 3347 shell-pairs - IPart= 13 NShTot= 155 NBatch= 23 AvBLen= 6.7 - IPart= 7 NShTot= 171 NBatch= 28 AvBLen= 6.1 - IPart= 5 NShTot= 176 NBatch= 33 AvBLen= 5.3 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 2 NShTot= 190 NBatch= 46 AvBLen= 4.1 - IPart= 12 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 3 NShTot= 184 NBatch= 41 AvBLen= 4.5 - IPart= 15 NShTot= 153 NBatch= 21 AvBLen= 7.3 - IPart= 0 NShTot= 208 NBatch= 62 AvBLen= 3.4 - IPart= 9 NShTot= 164 NBatch= 27 AvBLen= 6.1 - IPart= 8 NShTot= 168 NBatch= 27 AvBLen= 6.2 - IPart= 11 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 14 NShTot= 153 NBatch= 21 AvBLen= 7.3 - IPart= 10 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 6 NShTot= 174 NBatch= 31 AvBLen= 5.6 - IPart= 19 NShTot= 146 NBatch= 20 AvBLen= 7.3 - IPart= 1 NShTot= 200 NBatch= 56 AvBLen= 3.6 - IPart= 4 NShTot= 177 NBatch= 34 AvBLen= 5.2 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 16. - PRISM was handed 33477668 working-precision words and 3045 shell-pairs - PRISM was handed 33477668 working-precision words and 3045 shell-pairs - PRISM was handed 33477668 working-precision words and 3045 shell-pairs - PRISM was handed 33477668 working-precision words and 3045 shell-pairs - PRISM was handed 33477668 working-precision words and 3045 shell-pairs - PRISM was handed 33477668 working-precision words and 3045 shell-pairs - PRISM was handed 33477668 working-precision words and 3045 shell-pairs - PRISM was handed 33477668 working-precision words and 3045 shell-pairs - PRISM was handed 33477668 working-precision words and 3045 shell-pairs - PRISM was handed 33477668 working-precision words and 3045 shell-pairs - PRISM was handed 33477668 working-precision words and 3045 shell-pairs - PRISM was handed 33477668 working-precision words and 3045 shell-pairs - PRISM was handed 33477668 working-precision words and 3045 shell-pairs - PRISM was handed 33477668 working-precision words and 3045 shell-pairs - PRISM was handed 33477668 working-precision words and 3045 shell-pairs - PRISM was handed 33477668 working-precision words and 3045 shell-pairs - PRISM was handed 33477668 working-precision words and 3045 shell-pairs - PRISM was handed 33477668 working-precision words and 3045 shell-pairs - PRISM was handed 33477668 working-precision words and 3045 shell-pairs - PRISM was handed 33477668 working-precision words and 3045 shell-pairs - IPart= 5 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 13 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 9 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 7 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 16 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 8 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 1 NShTot= 1969 NBatch= 179 AvBLen= 11.0 - IPart= 17 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 18 NShTot= 1485 NBatch= 135 AvBLen= 11.0 - IPart= 15 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 19 NShTot= 1463 NBatch= 133 AvBLen= 11.0 - IPart= 11 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 14 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 6 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 12 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 3 NShTot= 1848 NBatch= 168 AvBLen= 11.0 - IPart= 4 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 10 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 0 NShTot= 2057 NBatch= 187 AvBLen= 11.0 - IPart= 2 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - PrSmSu: NxtVal= 321. - Force l701 out - I= 0 X= -1.270863445199D-01 Y= 3.959285373439D-01 Z= 7.542483305118D-01 - I= 1 X= 2.552657831445D+00 Y= 8.735837646853D+00 Z= -4.899277471415D-02 - I= 2 X= -7.184690430492D+00 Y= -8.806624381208D+00 Z= -3.992206425787D+00 - I= 3 X= 2.885353805455D+00 Y= 1.479168659309D+00 Z= -5.890758859551D-01 - I= 4 X= 1.653917054782D+00 Y= -2.092898380391D+00 Z= 7.458881614624D-01 - I= 5 X= 2.741349072452D+00 Y= -1.374648909866D-01 Z= 8.531824136311D-01 - I= 6 X= -3.485744756310D-01 Y= 2.715923516601D+00 Z= 7.313419265872D-01 - I= 7 X= 6.187755392939D-01 Y= 3.188972602497D-01 Z= -2.792619564682D+00 - I= 8 X= -2.225246775018D-01 Y= -4.021012369765D-01 Z= 2.842652629348D+00 - I= 9 X= 8.066966939907D-01 Y= -2.776899575256D+00 Z= -8.012723607356D-01 - I= 10 X= -1.026776701949D+00 Y= 9.011112976415D-01 Z= 3.853590642967D+00 - I= 11 X= -2.476183711846D+00 Y= 6.505008416368D-02 Z= -8.024887621222D-01 - Leave Link 701 at Thu May 23 13:37:54 2019, MaxMem= 671088640 cpu: 14.0 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:37:54 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670736795 working-precision words and 3209 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5150445 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473639 working-precision words and 3209 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473639 working-precision words and 3209 shell-pairs - PrismC was handed 33473639 working-precision words and 3209 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473639 working-precision words and 3209 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33473639 working-precision words and 3209 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473639 working-precision words and 3209 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33473639 working-precision words and 3209 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473639 working-precision words and 3209 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473639 working-precision words and 3209 shell-pairs - PrismC was handed 33473639 working-precision words and 3209 shell-pairs - PrismC was handed 33473639 working-precision words and 3209 shell-pairs - PrismC was handed 33473639 working-precision words and 3209 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33473639 working-precision words and 3209 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473639 working-precision words and 3209 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473639 working-precision words and 3209 shell-pairs - PrismC was handed 33473639 working-precision words and 3209 shell-pairs - PrismC was handed 33473639 working-precision words and 3209 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473639 working-precision words and 3209 shell-pairs - PrismC was handed 33473639 working-precision words and 3209 shell-pairs - PrismC was handed 33473639 working-precision words and 3209 shell-pairs - IPart= 13 NShTot= 288537 NShNF= 288537 NShFF= 0 MinMC= 7 - NShCPU= 288537 NBCPU= 6126 AvBCPU= 47.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 197877 NShNF= 197877 NShFF= 0 MinMC= 7 - NShCPU= 197877 NBCPU= 4133 AvBCPU= 47.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 180458 NShNF= 180458 NShFF= 0 MinMC= 7 - NShCPU= 180458 NBCPU= 4041 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 177463 NShNF= 177463 NShFF= 0 MinMC= 7 - NShCPU= 177463 NBCPU= 4742 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 177907 NShNF= 177907 NShFF= 0 MinMC= 7 - NShCPU= 177907 NBCPU= 4325 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 227006 NShNF= 227006 NShFF= 0 MinMC= 7 - NShCPU= 227006 NBCPU= 5141 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 186674 NShNF= 186674 NShFF= 0 MinMC= 7 - NShCPU= 186674 NBCPU= 4149 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 178349 NShNF= 178349 NShFF= 0 MinMC= 7 - NShCPU= 178349 NBCPU= 4500 AvBCPU= 39.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 193655 NShNF= 193655 NShFF= 0 MinMC= 7 - NShCPU= 193655 NBCPU= 4231 AvBCPU= 45.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 204024 NShNF= 204024 NShFF= 0 MinMC= 7 - NShCPU= 204024 NBCPU= 4784 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 192832 NShNF= 192832 NShFF= 0 MinMC= 7 - NShCPU= 192832 NBCPU= 4704 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 193102 NShNF= 193102 NShFF= 0 MinMC= 7 - NShCPU= 193102 NBCPU= 4698 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 177022 NShNF= 177022 NShFF= 0 MinMC= 7 - NShCPU= 177022 NBCPU= 4340 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 263352 NShNF= 263352 NShFF= 0 MinMC= 7 - NShCPU= 263352 NBCPU= 6121 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 187700 NShNF= 187700 NShFF= 0 MinMC= 7 - NShCPU= 187700 NBCPU= 4396 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 221654 NShNF= 221654 NShFF= 0 MinMC= 7 - NShCPU= 221654 NBCPU= 4344 AvBCPU= 51.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 182907 NShNF= 182907 NShFF= 0 MinMC= 7 - NShCPU= 182907 NBCPU= 5047 AvBCPU= 36.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 240155 NShNF= 240155 NShFF= 0 MinMC= 7 - NShCPU= 240155 NBCPU= 4711 AvBCPU= 51.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 160757 NShNF= 160757 NShFF= 0 MinMC= 7 - NShCPU= 160757 NBCPU= 4373 AvBCPU= 36.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 175064 NShNF= 175064 NShFF= 0 MinMC= 7 - NShCPU= 175064 NBCPU= 3785 AvBCPU= 46.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5552129 LenVP= 33473640 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 8 10956 of 12390 points in 11 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11022 of 11856 points in 12 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10503 of 11308 points in 10 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 13304 of 14798 points in 14 batches and 96 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10979 of 12024 points in 12 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10215 of 11054 points in 9 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10483 of 11054 points in 9 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9980 of 11680 points in 13 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10357 of 11210 points in 10 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11274 of 12018 points in 11 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10712 of 11378 points in 10 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 12327 of 13240 points in 13 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10966 of 11666 points in 10 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 12012 of 13240 points in 13 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10862 of 11926 points in 12 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11145 of 12362 points in 12 batches and 88 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 9742 of 10746 points in 11 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 13461 of 15242 points in 13 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11697 of 12446 points in 10 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 13226 of 15718 points in 14 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -1.270863445199D-01 Y= 3.959285373439D-01 Z= 7.542483305118D-01 - I= 1 X= 2.141085358333D-03 Y= -2.253366774903D-03 Z= 3.175352151674D-04 - I= 2 X= 3.455731160535D-04 Y= 4.280394559864D-05 Z= -4.630481356118D-04 - I= 3 X= 6.592934222964D-04 Y= 6.950849931520D-05 Z= 4.642047905934D-04 - I= 4 X= 2.264086085718D-03 Y= 1.103588486751D-03 Z= -1.879256970129D-03 - I= 5 X= 1.739545466690D-04 Y= 7.201766564041D-05 Z= -4.315426924728D-05 - I= 6 X= -2.800913242229D-06 Y= -8.024126219253D-05 Z= 8.812401292690D-06 - I= 7 X= 3.957957762990D-05 Y= -1.376732106382D-04 Z= 1.832320569006D-05 - I= 8 X= -1.950058713339D-03 Y= 5.418605215970D-04 Z= -4.840179189429D-04 - I= 9 X= -1.186666459495D-03 Y= 3.610917843493D-04 Z= -3.804447854814D-04 - I= 10 X= 6.980218102826D-04 Y= 4.139836909015D-04 Z= -2.991912049786D-04 - I= 11 X= -3.182067830902D-03 Y= -1.335733464805D-04 Z= 2.740237671610D-03 - Leave Link 703 at Thu May 23 13:37:58 2019, MaxMem= 671088640 cpu: 76.0 elap: 3.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-1.27086345D-01 3.95928537D-01 7.54248331D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002141085 -0.002253367 0.000317535 - 2 8 0.000345573 0.000042804 -0.000463048 - 3 6 0.000659293 0.000069508 0.000464205 - 4 6 0.002264086 0.001103588 -0.001879257 - 5 1 0.000173955 0.000072018 -0.000043154 - 6 1 -0.000002801 -0.000080241 0.000008812 - 7 1 0.000039580 -0.000137673 0.000018323 - 8 1 -0.001950059 0.000541861 -0.000484018 - 9 1 -0.001186666 0.000361092 -0.000380445 - 10 1 0.000698022 0.000413984 -0.000299191 - 11 1 -0.003182068 -0.000133573 0.002740238 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003182068 RMS 0.001169149 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002159914 0.000467071 -0.002208925 - 2 8 0.000352092 -0.000459562 0.000022375 - 3 6 0.000651387 0.000469480 0.000101336 - 4 6 0.002280481 -0.001901516 0.001029196 - 5 1 0.000173812 -0.000044343 0.000071638 - 6 1 -0.000002079 0.000012986 -0.000079694 - 7 1 0.000040762 0.000026128 -0.000136059 - 8 1 -0.001948146 -0.000540335 0.000493336 - 9 1 -0.001184532 -0.000416239 0.000327005 - 10 1 0.000698034 -0.000310358 0.000405659 - 11 1 -0.003221725 0.002696686 -0.000025867 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003221725 RMS 0.001169149 - Final forces over variables, Energy=-2.30709508D+02: - -1.02275515D-03 1.91035931D-03 6.66343504D-03-2.87200187D-03 - -6.84363403D-04 1.30666278D-04 8.04105617D-05 1.92979041D-03 - 1.56200432D-03 3.68699749D-03-5.22907219D-03 1.73843522D-03 - 5.43343619D-04-1.65926806D-03 3.16578367D-04 5.97398947D-04 - 5.55721791D-04 5.72122499D-04-3.35555295D-04-8.66756537D-04 - 1.41870023D-03-1.50054469D-02-2.08958908D-03 1.07760160D-02 - 7.18399089D-03 5.96747542D-04 4.01232133D-04 2.56730435D-03 - -2.35049925D-03-1.91430045D-03 4.05578254D-04 1.32946616D-03 - -1.70981338D-03 6.10065331D-04 1.53395324D-03-1.89967600D-03 - 4.20202709D-04 1.34409062D-03-4.53767443D-04-1.93685709D-03 - 2.35836221D-03 - Leave Link 716 at Thu May 23 13:37:58 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.003682983 RMS 0.000966769 - Search for a saddle point. - Step number 3 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 2 3 - ITU= 0 0 0 - Eigenvalues --- -0.00400 -0.00000 0.00014 0.00178 0.00476 - Eigenvalues --- 0.00891 0.02247 0.03120 0.03943 0.04503 - Eigenvalues --- 0.04549 0.09087 0.11389 0.11616 0.11967 - Eigenvalues --- 0.13679 0.16141 0.16449 0.29618 0.33708 - Eigenvalues --- 0.33909 0.34258 0.34898 0.35141 0.36544 - Eigenvalues --- 0.48270 0.52378 - Eigenvectors required to have negative eigenvalues: - A3 D1 A2 A16 R3 - 1 0.75622 0.51113 0.25655 0.17894 -0.16078 - D2 D15 D13 D14 A1 - 1 -0.13159 -0.08556 -0.08199 -0.07808 -0.07072 - Eigenvalue 2 is -2.32D-06 should be greater than 0.000000 Eigenvector: - D3 D2 D15 D14 D13 - 1 -0.60302 -0.60168 0.29939 0.29112 0.28735 - A16 A3 R3 A12 A2 - 1 0.10588 -0.05839 -0.03925 -0.01747 0.01593 - RFO step: Lambda0=1.269715430D-05 Lambda=-1.21989196D-03. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.857 - Iteration 1 RMS(Cart)= 0.12758544 RMS(Int)= 0.01174000 - Iteration 2 RMS(Cart)= 0.01395192 RMS(Int)= 0.00006962 - Iteration 3 RMS(Cart)= 0.00008077 RMS(Int)= 0.00004151 - Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004151 - ITry= 1 IFail=0 DXMaxC= 4.45D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47191 0.00004 0.00000 0.00098 0.00098 2.47290 - R2 1.83707 0.00044 0.00000 0.00005 0.00005 1.83712 - R3 4.33351 0.00368 0.00000 0.21168 0.21168 4.54519 - R4 2.87788 -0.00037 0.00000 0.00236 0.00236 2.88025 - R5 2.05953 -0.00013 0.00000 -0.00009 -0.00009 2.05944 - R6 2.05949 0.00007 0.00000 0.00050 0.00050 2.05999 - R7 2.05887 0.00002 0.00000 0.00012 0.00012 2.05899 - R8 2.06142 0.00036 0.00000 -0.00056 -0.00056 2.06087 - R9 2.05738 0.00055 0.00000 0.00117 0.00117 2.05855 - R10 2.05498 0.00109 0.00000 0.00139 0.00139 2.05638 - A1 1.85237 -0.00090 0.00000 -0.00835 -0.00828 1.84409 - A2 1.52733 0.00035 0.00000 -0.02809 -0.02805 1.49928 - A3 2.01061 0.00040 0.00000 0.18561 0.18562 2.19624 - A4 1.94472 -0.00021 0.00000 0.00078 0.00078 1.94550 - A5 1.94087 0.00005 0.00000 -0.00031 -0.00031 1.94055 - A6 1.93917 0.00014 0.00000 0.00088 0.00088 1.94005 - A7 1.87991 0.00005 0.00000 -0.00062 -0.00062 1.87928 - A8 1.87883 0.00007 0.00000 0.00050 0.00050 1.87932 - A9 1.87734 -0.00010 0.00000 -0.00131 -0.00131 1.87602 - A10 1.94256 -0.00027 0.00000 -0.00467 -0.00463 1.93793 - A11 1.94866 0.00006 0.00000 -0.00514 -0.00515 1.94351 - A12 1.95689 -0.00316 0.00000 -0.01460 -0.01458 1.94231 - A13 1.88135 -0.00047 0.00000 -0.00581 -0.00594 1.87541 - A14 1.85344 0.00246 0.00000 0.02150 0.02148 1.87492 - A15 1.87620 0.00163 0.00000 0.01063 0.01056 1.88676 - A16 2.56601 -0.00000 0.00000 -0.09087 -0.09087 2.47513 - D1 1.65703 0.00009 0.00000 0.02488 0.02489 1.68192 - D2 -2.52897 0.00040 0.00000 0.10944 0.10950 -2.41947 - D3 -0.66717 -0.00038 0.00000 0.10448 0.10442 -0.56275 - D4 1.03676 -0.00054 0.00000 -0.00865 -0.00864 1.02811 - D5 -1.06649 0.00020 0.00000 0.00552 0.00553 -1.06096 - D6 3.11006 0.00029 0.00000 0.00573 0.00572 3.11578 - D7 -1.06081 -0.00050 0.00000 -0.00817 -0.00817 -1.06898 - D8 3.11912 0.00025 0.00000 0.00600 0.00601 3.12513 - D9 1.01249 0.00034 0.00000 0.00621 0.00619 1.01869 - D10 3.13180 -0.00050 0.00000 -0.00690 -0.00689 3.12490 - D11 1.02855 0.00025 0.00000 0.00728 0.00728 1.03583 - D12 -1.07809 0.00034 0.00000 0.00748 0.00747 -1.07062 - D13 -1.40548 -0.00002 0.00000 0.12577 0.12578 -1.27970 - D14 0.71966 -0.00060 0.00000 0.12550 0.12537 0.84503 - D15 2.72965 0.00081 0.00000 0.13423 0.13435 2.86400 - Item Value Threshold Converged? - Maximum Force 0.003683 0.000450 NO - RMS Force 0.000967 0.000300 NO - Maximum Displacement 0.445183 0.001800 NO - RMS Displacement 0.133041 0.001200 NO - Predicted change in Energy=-6.890581D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:37:58 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.670525 -0.058925 -0.561809 - 2 8 0 2.282931 0.096883 0.584105 - 3 6 0 -2.255343 0.151656 -0.376872 - 4 6 0 -1.366826 -0.282605 0.782879 - 5 1 0 -3.247579 -0.293724 -0.307656 - 6 1 0 -1.825940 -0.143901 -1.334255 - 7 1 0 -2.378979 1.234058 -0.393658 - 8 1 0 -1.258093 -1.367448 0.807807 - 9 1 0 -1.785153 0.025904 1.740210 - 10 1 0 2.026854 -0.880487 -0.940176 - 11 1 0 -0.369017 0.143017 0.696972 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308601 0.000000 - 3 C 3.935859 4.639225 0.000000 - 4 C 3.329222 3.674812 1.524161 0.000000 - 5 H 4.930260 5.615545 1.089810 2.174080 0.000000 - 6 H 3.581781 4.541024 1.090102 2.170778 1.759946 - 7 H 4.254240 4.897202 1.089570 2.170014 1.759540 - 8 H 3.487819 3.838379 2.169250 1.090563 2.520952 - 9 H 4.153095 4.229766 2.172309 1.089339 2.536653 - 10 H 0.972161 1.828731 4.440703 3.852719 5.344532 - 11 H 2.405212 2.654750 2.170585 1.088189 3.079957 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757653 0.000000 - 8 H 2.531392 3.076969 0.000000 - 9 H 3.079420 2.523026 1.757441 0.000000 - 10 H 3.942319 4.917454 3.752793 4.747359 0.000000 - 11 H 2.516114 2.533731 1.756201 1.762810 3.077014 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 7.00D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.641210 0.638918 0.063012 - 2 8 0 -2.251386 -0.487193 -0.205309 - 3 6 0 2.285806 0.478636 -0.146375 - 4 6 0 1.396893 -0.718358 0.170019 - 5 1 0 3.276125 0.367707 0.294815 - 6 1 0 1.853807 1.402697 0.238089 - 7 1 0 2.414274 0.599767 -1.221543 - 8 1 0 1.283328 -0.847815 1.246899 - 9 1 0 1.817873 -1.641129 -0.227384 - 10 1 0 -2.001725 0.936030 0.915567 - 11 1 0 0.400891 -0.592724 -0.249923 - --------------------------------------------------------------------- - Rotational constants (GHZ): 15.8412581 2.0724915 1.9086065 - Leave Link 202 at Thu May 23 13:37:58 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 116.9372294660 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:37:58 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.21D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:37:59 2019, MaxMem= 671088640 cpu: 7.3 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:37:59 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999950 -0.008513 0.000229 -0.005193 Ang= -1.14 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652127808435 - Leave Link 401 at Thu May 23 13:38:00 2019, MaxMem= 671088640 cpu: 13.4 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.687035927786 - DIIS: error= 8.20D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.687035927786 IErMin= 1 ErrMin= 8.20D-03 - ErrMax= 8.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-02 BMatP= 6.27D-02 - IDIUse=3 WtCom= 9.18D-01 WtEn= 8.20D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.006 Goal= None Shift= 0.000 - Gap= 0.982 Goal= None Shift= 0.000 - GapD= 0.982 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.78D-04 MaxDP=1.41D-02 OVMax= 4.42D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.708159872780 Delta-E= -0.021123944994 Rises=F Damp=F - DIIS: error= 1.95D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.708159872780 IErMin= 2 ErrMin= 1.95D-03 - ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-03 BMatP= 6.27D-02 - IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02 - Coeff-Com: -0.131D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.128D+00 0.113D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.62D-04 MaxDP=4.75D-03 DE=-2.11D-02 OVMax= 2.16D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.709497769162 Delta-E= -0.001337896381 Rises=F Damp=F - DIIS: error= 1.33D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.709497769162 IErMin= 3 ErrMin= 1.33D-03 - ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-03 BMatP= 2.66D-03 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 - Coeff-Com: -0.850D-01 0.544D+00 0.541D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.839D-01 0.537D+00 0.547D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.69D-05 MaxDP=2.01D-03 DE=-1.34D-03 OVMax= 9.25D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.709808084138 Delta-E= -0.000310314977 Rises=F Damp=F - DIIS: error= 7.21D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.709808084138 IErMin= 4 ErrMin= 7.21D-04 - ErrMax= 7.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-04 BMatP= 1.56D-03 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.21D-03 - Coeff-Com: -0.318D-03-0.893D-01 0.253D+00 0.837D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.316D-03-0.886D-01 0.251D+00 0.838D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.85D-05 MaxDP=1.88D-03 DE=-3.10D-04 OVMax= 1.36D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.709973405784 Delta-E= -0.000165321645 Rises=F Damp=F - DIIS: error= 6.36D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.709973405784 IErMin= 5 ErrMin= 6.36D-04 - ErrMax= 6.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-05 BMatP= 2.80D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.36D-03 - Coeff-Com: 0.974D-02-0.839D-01-0.848D-02 0.203D+00 0.879D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.968D-02-0.833D-01-0.842D-02 0.202D+00 0.880D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.50D-05 MaxDP=1.48D-03 DE=-1.65D-04 OVMax= 1.19D-02 - - Cycle 6 Pass 0 IDiag 1: - E= -230.710061307844 Delta-E= -0.000087902060 Rises=F Damp=F - DIIS: error= 5.54D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.710061307844 IErMin= 6 ErrMin= 5.54D-04 - ErrMax= 5.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-05 BMatP= 4.98D-05 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.54D-03 - Coeff-Com: -0.110D-02 0.408D-01-0.767D-01-0.303D+00-0.176D+00 0.152D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.110D-02 0.405D-01-0.763D-01-0.301D+00-0.175D+00 0.151D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.52D-05 MaxDP=2.63D-03 DE=-8.79D-05 OVMax= 1.93D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.710175099401 Delta-E= -0.000113791557 Rises=F Damp=F - DIIS: error= 4.32D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.710175099401 IErMin= 7 ErrMin= 4.32D-04 - ErrMax= 4.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 2.94D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03 - Coeff-Com: -0.948D-02 0.819D-01 0.117D-01-0.197D+00-0.810D+00 0.908D-01 - Coeff-Com: 0.183D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.944D-02 0.816D-01 0.117D-01-0.196D+00-0.806D+00 0.904D-01 - Coeff: 0.183D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.94D-05 MaxDP=4.35D-03 DE=-1.14D-04 OVMax= 3.15D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.710300795883 Delta-E= -0.000125696482 Rises=F Damp=F - DIIS: error= 2.26D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.710300795883 IErMin= 8 ErrMin= 2.26D-04 - ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-06 BMatP= 1.82D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 - Coeff-Com: 0.427D-02-0.573D-01 0.309D-01 0.256D+00 0.546D+00-0.103D+01 - Coeff-Com: -0.884D+00 0.214D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.426D-02-0.572D-01 0.308D-01 0.256D+00 0.545D+00-0.103D+01 - Coeff: -0.882D+00 0.213D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.65D-05 MaxDP=4.42D-03 DE=-1.26D-04 OVMax= 3.05D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.710354900927 Delta-E= -0.000054105044 Rises=F Damp=F - DIIS: error= 4.64D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.710354900927 IErMin= 9 ErrMin= 4.64D-05 - ErrMax= 4.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-07 BMatP= 6.22D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.508D-03-0.209D-02-0.422D-02-0.105D-01 0.519D-01 0.754D-01 - Coeff-Com: -0.726D-01-0.374D+00 0.134D+01 - Coeff: 0.508D-03-0.209D-02-0.422D-02-0.105D-01 0.519D-01 0.754D-01 - Coeff: -0.726D-01-0.374D+00 0.134D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.01D-05 MaxDP=1.07D-03 DE=-5.41D-05 OVMax= 7.03D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.710357957034 Delta-E= -0.000003056107 Rises=F Damp=F - DIIS: error= 1.82D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.710357957034 IErMin=10 ErrMin= 1.82D-05 - ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 6.81D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.488D-03 0.797D-02-0.463D-02-0.452D-01-0.698D-01 0.179D+00 - Coeff-Com: 0.123D+00-0.474D+00 0.511D+00 0.773D+00 - Coeff: -0.488D-03 0.797D-02-0.463D-02-0.452D-01-0.698D-01 0.179D+00 - Coeff: 0.123D+00-0.474D+00 0.511D+00 0.773D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.57D-06 MaxDP=2.41D-04 DE=-3.06D-06 OVMax= 1.58D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 11 Pass 1 IDiag 1: - E= -230.710331752447 Delta-E= 0.000026204587 Rises=F Damp=F - DIIS: error= 2.36D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.710331752447 IErMin= 1 ErrMin= 2.36D-05 - ErrMax= 2.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-07 BMatP= 6.19D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.57D-06 MaxDP=2.41D-04 DE= 2.62D-05 OVMax= 7.91D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.710331838897 Delta-E= -0.000000086449 Rises=F Damp=F - DIIS: error= 7.08D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.710331838897 IErMin= 2 ErrMin= 7.08D-06 - ErrMax= 7.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 6.19D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.385D-01 0.962D+00 - Coeff: 0.385D-01 0.962D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.29D-07 MaxDP=1.12D-05 DE=-8.64D-08 OVMax= 5.00D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.710331844109 Delta-E= -0.000000005212 Rises=F Damp=F - DIIS: error= 6.50D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.710331844109 IErMin= 3 ErrMin= 6.50D-06 - ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 2.34D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.224D-01 0.439D+00 0.583D+00 - Coeff: -0.224D-01 0.439D+00 0.583D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.75D-07 MaxDP=5.71D-06 DE=-5.21D-09 OVMax= 2.75D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.710331848504 Delta-E= -0.000000004395 Rises=F Damp=F - DIIS: error= 1.76D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.710331848504 IErMin= 4 ErrMin= 1.76D-06 - ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-10 BMatP= 1.54D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.263D-02-0.431D-01 0.216D-01 0.102D+01 - Coeff: -0.263D-02-0.431D-01 0.216D-01 0.102D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.41D-07 MaxDP=8.46D-06 DE=-4.39D-09 OVMax= 4.23D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.710331849801 Delta-E= -0.000000001297 Rises=F Damp=F - DIIS: error= 1.61D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.710331849801 IErMin= 5 ErrMin= 1.61D-06 - ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-10 BMatP= 9.05D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.613D-02-0.176D+00-0.186D+00 0.710D+00 0.645D+00 - Coeff: 0.613D-02-0.176D+00-0.186D+00 0.710D+00 0.645D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.15D-07 MaxDP=5.67D-06 DE=-1.30D-09 OVMax= 3.64D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.710331850730 Delta-E= -0.000000000929 Rises=F Damp=F - DIIS: error= 1.48D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.710331850730 IErMin= 6 ErrMin= 1.48D-06 - ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 9.05D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.163D-02 0.898D-02-0.292D-01-0.388D+00-0.903D-01 0.150D+01 - Coeff: 0.163D-02 0.898D-02-0.292D-01-0.388D+00-0.903D-01 0.150D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.77D-07 MaxDP=1.00D-05 DE=-9.29D-10 OVMax= 6.08D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.710331851778 Delta-E= -0.000000001048 Rises=F Damp=F - DIIS: error= 1.23D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.710331851778 IErMin= 7 ErrMin= 1.23D-06 - ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 2.61D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.332D-02 0.834D-01 0.101D+00-0.198D+00-0.303D+00-0.451D+00 - Coeff-Com: 0.177D+01 - Coeff: -0.332D-02 0.834D-01 0.101D+00-0.198D+00-0.303D+00-0.451D+00 - Coeff: 0.177D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.93D-07 MaxDP=1.01D-05 DE=-1.05D-09 OVMax= 6.78D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.710331852588 Delta-E= -0.000000000810 Rises=F Damp=F - DIIS: error= 8.57D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.710331852588 IErMin= 8 ErrMin= 8.57D-07 - ErrMax= 8.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-11 BMatP= 1.45D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.995D-03-0.917D-02 0.220D-01 0.258D+00 0.169D+00-0.114D+01 - Coeff-Com: -0.117D-01 0.172D+01 - Coeff: -0.995D-03-0.917D-02 0.220D-01 0.258D+00 0.169D+00-0.114D+01 - Coeff: -0.117D-01 0.172D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.04D-07 MaxDP=1.08D-05 DE=-8.10D-10 OVMax= 7.20D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.710331853096 Delta-E= -0.000000000508 Rises=F Damp=F - DIIS: error= 3.95D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.710331853096 IErMin= 9 ErrMin= 3.95D-07 - ErrMax= 3.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-11 BMatP= 7.42D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.131D-02-0.430D-01-0.409D-01 0.147D+00 0.261D+00-0.197D+00 - Coeff-Com: -0.807D+00 0.469D+00 0.121D+01 - Coeff: 0.131D-02-0.430D-01-0.409D-01 0.147D+00 0.261D+00-0.197D+00 - Coeff: -0.807D+00 0.469D+00 0.121D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.28D-07 MaxDP=6.92D-06 DE=-5.08D-10 OVMax= 4.50D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.710331853226 Delta-E= -0.000000000130 Rises=F Damp=F - DIIS: error= 1.01D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.710331853226 IErMin=10 ErrMin= 1.01D-07 - ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-12 BMatP= 2.40D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.292D-04 0.869D-02 0.145D-02-0.990D-01-0.300D-01 0.259D+00 - Coeff-Com: 0.128D+00-0.503D+00-0.991D-01 0.133D+01 - Coeff: 0.292D-04 0.869D-02 0.145D-02-0.990D-01-0.300D-01 0.259D+00 - Coeff: 0.128D+00-0.503D+00-0.991D-01 0.133D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.74D-08 MaxDP=1.93D-06 DE=-1.30D-10 OVMax= 1.30D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.710331853236 Delta-E= -0.000000000010 Rises=F Damp=F - DIIS: error= 2.58D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.710331853236 IErMin=11 ErrMin= 2.58D-08 - ErrMax= 2.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-13 BMatP= 4.05D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.174D-03 0.633D-02 0.639D-02-0.284D-01-0.259D-01 0.277D-01 - Coeff-Com: 0.126D+00-0.103D+00-0.166D+00 0.917D-01 0.106D+01 - Coeff: -0.174D-03 0.633D-02 0.639D-02-0.284D-01-0.259D-01 0.277D-01 - Coeff: 0.126D+00-0.103D+00-0.166D+00 0.917D-01 0.106D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.39D-09 MaxDP=3.07D-07 DE=-1.02D-11 OVMax= 2.08D-06 - - SCF Done: E(UM062X) = -230.710331853 A.U. after 21 cycles - NFock= 21 Conv=0.64D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295088077352D+02 PE=-7.749221956288D+02 EE= 1.977658265744D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 13:38:44 2019, MaxMem= 671088640 cpu: 581.2 elap: 44.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.39D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670714428 working-precision words and 3201 shell-pairs - IPart= 0 NShTot= 3201 NBatch= 63 AvBLen= 50.8 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33463324 working-precision words and 3348 shell-pairs - PRISM was handed 33463324 working-precision words and 3348 shell-pairs - PRISM was handed 33463324 working-precision words and 3348 shell-pairs - PRISM was handed 33463324 working-precision words and 3348 shell-pairs - PRISM was handed 33463324 working-precision words and 3348 shell-pairs - PRISM was handed 33463324 working-precision words and 3348 shell-pairs - PRISM was handed 33463324 working-precision words and 3348 shell-pairs - PRISM was handed 33463324 working-precision words and 3348 shell-pairs - PRISM was handed 33463324 working-precision words and 3348 shell-pairs - PRISM was handed 33463324 working-precision words and 3348 shell-pairs - PRISM was handed 33463324 working-precision words and 3348 shell-pairs - PRISM was handed 33463324 working-precision words and 3348 shell-pairs - PRISM was handed 33463324 working-precision words and 3348 shell-pairs - PRISM was handed 33463324 working-precision words and 3348 shell-pairs - PRISM was handed 33463324 working-precision words and 3348 shell-pairs - PRISM was handed 33463324 working-precision words and 3348 shell-pairs - PRISM was handed 33463324 working-precision words and 3348 shell-pairs - PRISM was handed 33463324 working-precision words and 3348 shell-pairs - PRISM was handed 33463324 working-precision words and 3348 shell-pairs - PRISM was handed 33463324 working-precision words and 3348 shell-pairs - IPart= 9 NShTot= 165 NBatch= 28 AvBLen= 5.9 - IPart= 6 NShTot= 174 NBatch= 31 AvBLen= 5.6 - IPart= 7 NShTot= 172 NBatch= 29 AvBLen= 5.9 - IPart= 8 NShTot= 166 NBatch= 28 AvBLen= 5.9 - IPart= 2 NShTot= 189 NBatch= 46 AvBLen= 4.1 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 1 NShTot= 199 NBatch= 56 AvBLen= 3.6 - IPart= 13 NShTot= 157 NBatch= 23 AvBLen= 6.8 - IPart= 5 NShTot= 177 NBatch= 34 AvBLen= 5.2 - IPart= 0 NShTot= 206 NBatch= 62 AvBLen= 3.3 - IPart= 19 NShTot= 145 NBatch= 21 AvBLen= 6.9 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 4 NShTot= 177 NBatch= 34 AvBLen= 5.2 - IPart= 12 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 15 NShTot= 153 NBatch= 21 AvBLen= 7.3 - IPart= 3 NShTot= 186 NBatch= 43 AvBLen= 4.3 - IPart= 14 NShTot= 153 NBatch= 21 AvBLen= 7.3 - IPart= 10 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 18 NShTot= 149 NBatch= 21 AvBLen= 7.1 - IPart= 11 NShTot= 159 NBatch= 25 AvBLen= 6.4 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 16. - PRISM was handed 33477930 working-precision words and 3036 shell-pairs - PRISM was handed 33477930 working-precision words and 3036 shell-pairs - PRISM was handed 33477930 working-precision words and 3036 shell-pairs - PRISM was handed 33477930 working-precision words and 3036 shell-pairs - PRISM was handed 33477930 working-precision words and 3036 shell-pairs - PRISM was handed 33477930 working-precision words and 3036 shell-pairs - PRISM was handed 33477930 working-precision words and 3036 shell-pairs - PRISM was handed 33477930 working-precision words and 3036 shell-pairs - PRISM was handed 33477930 working-precision words and 3036 shell-pairs - PRISM was handed 33477930 working-precision words and 3036 shell-pairs - PRISM was handed 33477930 working-precision words and 3036 shell-pairs - PRISM was handed 33477930 working-precision words and 3036 shell-pairs - PRISM was handed 33477930 working-precision words and 3036 shell-pairs - PRISM was handed 33477930 working-precision words and 3036 shell-pairs - PRISM was handed 33477930 working-precision words and 3036 shell-pairs - PRISM was handed 33477930 working-precision words and 3036 shell-pairs - PRISM was handed 33477930 working-precision words and 3036 shell-pairs - PRISM was handed 33477930 working-precision words and 3036 shell-pairs - PRISM was handed 33477930 working-precision words and 3036 shell-pairs - PRISM was handed 33477930 working-precision words and 3036 shell-pairs - IPart= 2 NShTot= 1914 NBatch= 174 AvBLen= 11.0 - IPart= 10 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 11 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 3 NShTot= 1859 NBatch= 169 AvBLen= 11.0 - IPart= 9 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 8 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 6 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 17 NShTot= 1485 NBatch= 135 AvBLen= 11.0 - IPart= 19 NShTot= 1452 NBatch= 132 AvBLen= 11.0 - IPart= 12 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 16 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 15 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 18 NShTot= 1474 NBatch= 134 AvBLen= 11.0 - IPart= 7 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 14 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 13 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 1 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 0 NShTot= 2068 NBatch= 188 AvBLen= 11.0 - IPart= 5 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 4 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - PrSmSu: NxtVal= 321. - Force l701 out - I= 0 X= -1.736150963864D-01 Y= 5.303870651206D-01 Z= 6.668650291129D-01 - I= 1 X= 2.965421291081D+00 Y= 8.320172379555D+00 Z= -1.054129007189D+00 - I= 2 X= -7.236987738313D+00 Y= -9.232546780163D+00 Z= -2.586858187758D+00 - I= 3 X= 2.794358923979D+00 Y= 1.624372896788D+00 Z= -4.095329261593D-01 - I= 4 X= 1.549408630821D+00 Y= -2.263019131113D+00 Z= 5.507252164769D-01 - I= 5 X= 2.702412696797D+00 Y= 7.957475304129D-03 Z= 9.727000468187D-01 - I= 6 X= -5.883343561817D-01 Y= 2.601121597184D+00 Z= 8.948648373632D-01 - I= 7 X= 7.025452224367D-01 Y= 5.672082131902D-01 Z= -2.728180261784D+00 - I= 8 X= -2.435883090100D-01 Y= -6.633444163719D-01 Z= 2.807295811856D+00 - I= 9 X= 1.091563294406D+00 Y= -2.628356070384D+00 Z= -9.279170089792D-01 - I= 10 X= -1.342348359780D+00 Y= 1.715718138803D+00 Z= 3.504046201051D+00 - I= 11 X= -2.394451296235D+00 Y= -4.928430279228D-02 Z= -1.023014721696D+00 - Leave Link 701 at Thu May 23 13:38:45 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:38:45 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670737167 working-precision words and 3203 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5131206 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473817 working-precision words and 3203 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473817 working-precision words and 3203 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473817 working-precision words and 3203 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473817 working-precision words and 3203 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33473817 working-precision words and 3203 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473817 working-precision words and 3203 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473817 working-precision words and 3203 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473817 working-precision words and 3203 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473817 working-precision words and 3203 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473817 working-precision words and 3203 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473817 working-precision words and 3203 shell-pairs - PrismC was handed 33473817 working-precision words and 3203 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473817 working-precision words and 3203 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33473817 working-precision words and 3203 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473817 working-precision words and 3203 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473817 working-precision words and 3203 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473817 working-precision words and 3203 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473817 working-precision words and 3203 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473817 working-precision words and 3203 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473817 working-precision words and 3203 shell-pairs - IPart= 8 NShTot= 243413 NShNF= 243413 NShFF= 0 MinMC= 7 - NShCPU= 243413 NBCPU= 5383 AvBCPU= 45.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 218295 NShNF= 218295 NShFF= 0 MinMC= 7 - NShCPU= 218295 NBCPU= 4663 AvBCPU= 46.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 264275 NShNF= 264275 NShFF= 0 MinMC= 7 - NShCPU= 264275 NBCPU= 5924 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 182119 NShNF= 182119 NShFF= 0 MinMC= 7 - NShCPU= 182119 NBCPU= 4256 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 180749 NShNF= 180749 NShFF= 0 MinMC= 7 - NShCPU= 180749 NBCPU= 4471 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 146968 NShNF= 146968 NShFF= 0 MinMC= 7 - NShCPU= 146968 NBCPU= 3925 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 236183 NShNF= 236183 NShFF= 0 MinMC= 7 - NShCPU= 236183 NBCPU= 4846 AvBCPU= 48.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 204300 NShNF= 204300 NShFF= 0 MinMC= 7 - NShCPU= 204300 NBCPU= 4415 AvBCPU= 46.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 254405 NShNF= 254405 NShFF= 0 MinMC= 7 - NShCPU= 254405 NBCPU= 5617 AvBCPU= 45.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 189526 NShNF= 189526 NShFF= 0 MinMC= 7 - NShCPU= 189526 NBCPU= 4523 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 224805 NShNF= 224805 NShFF= 0 MinMC= 7 - NShCPU= 224805 NBCPU= 4617 AvBCPU= 48.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 176106 NShNF= 176106 NShFF= 0 MinMC= 7 - NShCPU= 176106 NBCPU= 4077 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 216064 NShNF= 216064 NShFF= 0 MinMC= 7 - NShCPU= 216064 NBCPU= 5477 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 223130 NShNF= 223130 NShFF= 0 MinMC= 7 - NShCPU= 223130 NBCPU= 4688 AvBCPU= 47.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 141822 NShNF= 141822 NShFF= 0 MinMC= 7 - NShCPU= 141822 NBCPU= 3702 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 169251 NShNF= 169251 NShFF= 0 MinMC= 7 - NShCPU= 169251 NBCPU= 4669 AvBCPU= 36.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 164471 NShNF= 164471 NShFF= 0 MinMC= 7 - NShCPU= 164471 NBCPU= 4192 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 180017 NShNF= 180017 NShFF= 0 MinMC= 7 - NShCPU= 180017 NBCPU= 3659 AvBCPU= 49.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 205578 NShNF= 205578 NShFF= 0 MinMC= 7 - NShCPU= 205578 NBCPU= 4310 AvBCPU= 47.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 151223 NShNF= 151223 NShFF= 0 MinMC= 7 - NShCPU= 151223 NBCPU= 4302 AvBCPU= 35.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5532673 LenVP= 33473818 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 1 13592 of 16610 points in 17 batches and 94 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11949 of 13906 points in 15 batches and 99 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11034 of 11786 points in 10 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 12356 of 14146 points in 14 batches and 90 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10945 of 11786 points in 9 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 12626 of 14046 points in 13 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10373 of 11442 points in 11 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 9225 of 10086 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10938 of 11786 points in 10 batches and 40 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 11048 of 12024 points in 12 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9098 of 9672 points in 9 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10801 of 11856 points in 13 batches and 91 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11655 of 12698 points in 9 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 8887 of 9278 points in 7 batches and 36 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11520 of 11828 points in 11 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 12604 of 14448 points in 15 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10458 of 11652 points in 12 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10100 of 10458 points in 8 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 13461 of 14236 points in 12 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 12653 of 13612 points in 11 batches and 80 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -1.736150963864D-01 Y= 5.303870651206D-01 Z= 6.668650291129D-01 - I= 1 X= 1.641173059586D-03 Y= -1.113327440056D-03 Z= -5.856589515680D-04 - I= 2 X= -1.861080469050D-04 Y= 2.506237656732D-04 Z= 2.359067241828D-04 - I= 3 X= 3.759696443288D-04 Y= 1.222446771623D-04 Z= 2.304949907859D-04 - I= 4 X= 5.619828393999D-05 Y= 5.006473330571D-05 Z= -6.949897860864D-04 - I= 5 X= 6.704710934180D-05 Y= 5.058430004826D-05 Z= -2.654225724541D-06 - I= 6 X= 5.968065721740D-05 Y= 3.213085327225D-05 Z= -2.546228033029D-05 - I= 7 X= 1.646150536150D-05 Y= -3.454417174265D-05 Z= 1.360556590457D-05 - I= 8 X= -1.668260898638D-04 Y= 7.382685971191D-05 Z= -1.206323680631D-04 - I= 9 X= -2.129468368364D-04 Y= -9.157117380365D-06 Z= 1.468192596501D-04 - I= 10 X= 6.825955894230D-05 Y= -3.765320997364D-04 Z= -1.756749785242D-05 - I= 11 X= -1.718908845135D-03 Y= 9.540856398956D-04 Z= 8.201385690658D-04 - Leave Link 703 at Thu May 23 13:38:48 2019, MaxMem= 671088640 cpu: 73.5 elap: 3.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-1.73615096D-01 5.30387065D-01 6.66865029D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001641173 -0.001113327 -0.000585659 - 2 8 -0.000186108 0.000250624 0.000235907 - 3 6 0.000375970 0.000122245 0.000230495 - 4 6 0.000056198 0.000050065 -0.000694990 - 5 1 0.000067047 0.000050584 -0.000002654 - 6 1 0.000059681 0.000032131 -0.000025462 - 7 1 0.000016462 -0.000034544 0.000013606 - 8 1 -0.000166826 0.000073827 -0.000120632 - 9 1 -0.000212947 -0.000009157 0.000146819 - 10 1 0.000068260 -0.000376532 -0.000017567 - 11 1 -0.001718909 0.000954086 0.000820139 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001718909 RMS 0.000548834 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001637472 -0.000482997 -0.001166766 - 2 8 -0.000184799 0.000211488 0.000272438 - 3 6 0.000377133 0.000215952 0.000143387 - 4 6 0.000053050 -0.000696825 -0.000017216 - 5 1 0.000067079 -0.000007817 0.000050004 - 6 1 0.000059592 -0.000028708 0.000029448 - 7 1 0.000016493 0.000016797 -0.000033094 - 8 1 -0.000167313 -0.000126436 0.000062080 - 9 1 -0.000212278 0.000147972 0.000005317 - 10 1 0.000067842 0.000018495 -0.000376563 - 11 1 -0.001714272 0.000732078 0.001030965 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001714272 RMS 0.000548834 - Final forces over variables, Energy=-2.30710332D+02: - 4.21379095D-05 4.39405712D-04 3.68298309D-03-3.65761252D-04 - -1.33124156D-04 6.87706097D-05 2.01241527D-05 3.60178139D-04 - 5.48481597D-04 1.08683518D-03-8.96503775D-04 3.51015074D-04 - 4.01334427D-04-2.11746359D-04 5.31539912D-05 1.41776319D-04 - 4.80445025D-05 7.40194783D-05-1.03862538D-04-2.67871415D-04 - 5.64417421D-05-3.16077281D-03-4.70882431D-04 2.46443967D-03 - 1.62579941D-03-4.11211728D-06 9.19599191D-05 4.03656879D-04 - -3.84644500D-04-5.43840020D-04 2.03316384D-04 2.91025039D-04 - -4.97615259D-04 2.49541144D-04 3.37249800D-04-4.96569915D-04 - 2.50586488D-04 3.38295143D-04-1.80127561D-05-6.01693378D-04 - 8.14593264D-04 - Leave Link 716 at Thu May 23 13:38:48 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001975960 RMS 0.000400343 - Search for a saddle point. - Step number 4 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 3 4 - ITU= 0 0 0 0 - Eigenvalues --- -0.00393 -0.00001 0.00060 0.00178 0.00324 - Eigenvalues --- 0.00848 0.02122 0.03114 0.03940 0.04503 - Eigenvalues --- 0.04549 0.09052 0.11361 0.11592 0.11961 - Eigenvalues --- 0.13028 0.16133 0.16437 0.29607 0.33708 - Eigenvalues --- 0.33909 0.34258 0.34897 0.35140 0.36543 - Eigenvalues --- 0.48241 0.52357 - Eigenvectors required to have negative eigenvalues: - A3 D1 A2 A16 R3 - 1 0.69245 0.50839 0.25679 0.21697 -0.20772 - D2 D15 D13 D14 A1 - 1 -0.19961 -0.13845 -0.13665 -0.13152 -0.09613 - Eigenvalue 2 is -6.76D-06 should be greater than 0.000000 Eigenvector: - D2 D3 D15 D14 D13 - 1 -0.52103 -0.51854 0.39348 0.38741 0.38610 - A16 A3 A12 D1 R3 - 1 0.06630 0.02283 -0.01375 0.01223 0.01048 - RFO step: Lambda0=5.284422495D-05 Lambda=-1.12884258D-03. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.474 - Iteration 1 RMS(Cart)= 0.10318059 RMS(Int)= 0.00781371 - Iteration 2 RMS(Cart)= 0.01093071 RMS(Int)= 0.00029311 - Iteration 3 RMS(Cart)= 0.00014120 RMS(Int)= 0.00026634 - Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00026634 - ITry= 1 IFail=0 DXMaxC= 2.98D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47290 0.00018 0.00000 0.00002 0.00002 2.47292 - R2 1.83712 0.00016 0.00000 -0.00022 -0.00022 1.83690 - R3 4.54519 0.00198 0.00000 0.15054 0.15054 4.69573 - R4 2.88025 -0.00039 0.00000 -0.00053 -0.00053 2.87971 - R5 2.05944 -0.00005 0.00000 0.00007 0.00007 2.05951 - R6 2.05999 0.00001 0.00000 0.00022 0.00022 2.06021 - R7 2.05899 0.00002 0.00000 0.00016 0.00016 2.05915 - R8 2.06087 0.00011 0.00000 -0.00039 -0.00039 2.06048 - R9 2.05855 0.00013 0.00000 0.00019 0.00019 2.05874 - R10 2.05638 0.00003 0.00000 -0.00008 -0.00008 2.05630 - A1 1.84409 0.00042 0.00000 -0.00090 -0.00088 1.84321 - A2 1.49928 -0.00044 0.00000 -0.04187 -0.04255 1.45673 - A3 2.19624 0.00044 0.00000 0.22196 0.22168 2.41792 - A4 1.94550 -0.00008 0.00000 0.00092 0.00092 1.94642 - A5 1.94055 -0.00010 0.00000 -0.00113 -0.00113 1.93942 - A6 1.94005 0.00006 0.00000 0.00055 0.00055 1.94060 - A7 1.87928 0.00007 0.00000 -0.00007 -0.00007 1.87921 - A8 1.87932 0.00003 0.00000 -0.00006 -0.00006 1.87926 - A9 1.87602 0.00002 0.00000 -0.00024 -0.00024 1.87579 - A10 1.93793 0.00015 0.00000 0.00079 0.00078 1.93871 - A11 1.94351 0.00005 0.00000 -0.00037 -0.00037 1.94314 - A12 1.94231 -0.00099 0.00000 -0.00461 -0.00461 1.93770 - A13 1.87541 -0.00004 0.00000 0.00195 0.00195 1.87736 - A14 1.87492 0.00048 0.00000 -0.00026 -0.00026 1.87466 - A15 1.88676 0.00040 0.00000 0.00277 0.00276 1.88952 - A16 2.47513 -0.00047 0.00000 -0.12659 -0.12659 2.34854 - D1 1.68192 -0.00008 0.00000 0.02598 0.02700 1.70892 - D2 -2.41947 -0.00013 0.00000 0.03132 0.03212 -2.38734 - D3 -0.56275 0.00014 0.00000 0.03012 0.02931 -0.53344 - D4 1.02811 -0.00000 0.00000 0.00023 0.00023 1.02834 - D5 -1.06096 -0.00008 0.00000 -0.00252 -0.00251 -1.06348 - D6 3.11578 0.00005 0.00000 -0.00262 -0.00262 3.11315 - D7 -1.06898 0.00002 0.00000 0.00047 0.00047 -1.06851 - D8 3.12513 -0.00006 0.00000 -0.00228 -0.00228 3.12285 - D9 1.01869 0.00008 0.00000 -0.00238 -0.00238 1.01630 - D10 3.12490 0.00003 0.00000 0.00116 0.00116 3.12606 - D11 1.03583 -0.00005 0.00000 -0.00159 -0.00159 1.03424 - D12 -1.07062 0.00008 0.00000 -0.00170 -0.00170 -1.07231 - D13 -1.27970 0.00007 0.00000 0.08743 0.08743 -1.19227 - D14 0.84503 -0.00004 0.00000 0.08543 0.08543 0.93045 - D15 2.86400 0.00036 0.00000 0.08898 0.08898 2.95298 - Item Value Threshold Converged? - Maximum Force 0.001976 0.000450 NO - RMS Force 0.000400 0.000300 NO - Maximum Displacement 0.298329 0.001800 NO - RMS Displacement 0.108245 0.001200 NO - Predicted change in Energy=-4.531064D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:38:48 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.613422 -0.084556 -0.593280 - 2 8 0 2.241234 -0.025869 0.553398 - 3 6 0 -2.209593 0.138761 -0.381882 - 4 6 0 -1.395972 -0.256500 0.844492 - 5 1 0 -3.189693 -0.337857 -0.382068 - 6 1 0 -1.700433 -0.151180 -1.301264 - 7 1 0 -2.365815 1.216476 -0.420268 - 8 1 0 -1.254039 -1.336645 0.889502 - 9 1 0 -1.892766 0.048458 1.764856 - 10 1 0 2.055934 -0.787597 -1.098045 - 11 1 0 -0.408898 0.200937 0.822107 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308611 0.000000 - 3 C 3.835362 4.551012 0.000000 - 4 C 3.339641 3.656117 1.523878 0.000000 - 5 H 4.814425 5.519729 1.089845 2.174512 0.000000 - 6 H 3.389294 4.358005 1.090216 2.169805 1.760019 - 7 H 4.190101 4.869943 1.089655 2.170224 1.759598 - 8 H 3.462470 3.748070 2.169406 1.090359 2.522147 - 9 H 4.227511 4.308492 2.171870 1.089437 2.537822 - 10 H 0.972045 1.828067 4.423319 3.996395 5.313332 - 11 H 2.484874 2.673358 2.167016 1.088148 3.077850 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757660 0.000000 - 8 H 2.530622 3.077332 0.000000 - 9 H 3.078625 2.522461 1.758614 0.000000 - 10 H 3.815314 4.901791 3.899708 4.948476 0.000000 - 11 H 2.510130 2.530680 1.755837 1.764622 3.277130 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 3.93D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.614178 0.637024 0.036326 - 2 8 0 -2.216142 -0.508868 -0.156118 - 3 6 0 2.216516 0.521393 -0.113406 - 4 6 0 1.420271 -0.754392 0.132702 - 5 1 0 3.185387 0.490347 0.384675 - 6 1 0 1.681633 1.395999 0.257455 - 7 1 0 2.396174 0.674477 -1.177191 - 8 1 0 1.254980 -0.914049 1.198569 - 9 1 0 1.943152 -1.628645 -0.253498 - 10 1 0 -2.083008 1.057646 0.776695 - 11 1 0 0.443518 -0.703025 -0.344144 - --------------------------------------------------------------------- - Rotational constants (GHZ): 15.2572914 2.1447619 1.9471204 - Leave Link 202 at Thu May 23 13:38:48 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 117.2804358665 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:38:49 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.21D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:38:49 2019, MaxMem= 671088640 cpu: 11.8 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:38:49 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999980 -0.001528 0.001192 -0.005971 Ang= -0.72 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652352799564 - Leave Link 401 at Thu May 23 13:38:50 2019, MaxMem= 671088640 cpu: 13.9 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.698344944950 - DIIS: error= 6.20D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.698344944950 IErMin= 1 ErrMin= 6.20D-03 - ErrMax= 6.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-02 BMatP= 3.54D-02 - IDIUse=3 WtCom= 9.38D-01 WtEn= 6.20D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.010 Goal= None Shift= 0.000 - Gap= 0.981 Goal= None Shift= 0.000 - GapD= 0.981 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.77D-04 MaxDP=1.08D-02 OVMax= 2.79D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.709268778196 Delta-E= -0.010923833246 Rises=F Damp=F - DIIS: error= 1.42D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.709268778196 IErMin= 2 ErrMin= 1.42D-03 - ErrMax= 1.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 3.54D-02 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 - Coeff-Com: -0.117D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.116D+00 0.112D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.20D-04 MaxDP=4.12D-03 DE=-1.09D-02 OVMax= 2.03D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.710020027003 Delta-E= -0.000751248807 Rises=F Damp=F - DIIS: error= 7.93D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.710020027003 IErMin= 3 ErrMin= 7.93D-04 - ErrMax= 7.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-04 BMatP= 1.21D-03 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.93D-03 - Coeff-Com: -0.685D-01 0.483D+00 0.585D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.679D-01 0.479D+00 0.589D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.29D-05 MaxDP=1.78D-03 DE=-7.51D-04 OVMax= 1.01D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.710192029635 Delta-E= -0.000172002632 Rises=F Damp=F - DIIS: error= 7.50D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.710192029635 IErMin= 4 ErrMin= 7.50D-04 - ErrMax= 7.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 5.71D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.50D-03 - Coeff-Com: 0.203D-02-0.105D+00 0.301D+00 0.802D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.202D-02-0.104D+00 0.298D+00 0.804D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.61D-05 MaxDP=2.64D-03 DE=-1.72D-04 OVMax= 1.45D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.710346983260 Delta-E= -0.000154953625 Rises=F Damp=F - DIIS: error= 6.60D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.710346983260 IErMin= 5 ErrMin= 6.60D-04 - ErrMax= 6.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-05 BMatP= 1.75D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.60D-03 - Coeff-Com: 0.113D-01-0.103D+00-0.268D-01 0.196D+00 0.923D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.112D-01-0.102D+00-0.267D-01 0.194D+00 0.923D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.11D-05 MaxDP=2.24D-03 DE=-1.55D-04 OVMax= 1.42D-02 - - Cycle 6 Pass 0 IDiag 1: - E= -230.710458289939 Delta-E= -0.000111306679 Rises=F Damp=F - DIIS: error= 5.73D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.710458289939 IErMin= 6 ErrMin= 5.73D-04 - ErrMax= 5.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-05 BMatP= 5.19D-05 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.73D-03 - Coeff-Com: -0.440D-02 0.957D-01-0.177D+00-0.582D+00-0.272D+00 0.194D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.438D-02 0.951D-01-0.176D+00-0.579D+00-0.271D+00 0.193D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.70D-05 MaxDP=5.25D-03 DE=-1.11D-04 OVMax= 3.06D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.710642095277 Delta-E= -0.000183805338 Rises=F Damp=F - DIIS: error= 3.90D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.710642095277 IErMin= 7 ErrMin= 3.90D-04 - ErrMax= 3.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 3.42D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03 - Coeff-Com: -0.104D-01 0.978D-01 0.220D-01-0.200D+00-0.784D+00 0.820D-01 - Coeff-Com: 0.179D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.103D-01 0.974D-01 0.219D-01-0.199D+00-0.781D+00 0.817D-01 - Coeff: 0.179D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.10D-04 MaxDP=6.65D-03 DE=-1.84D-04 OVMax= 3.87D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.710776199900 Delta-E= -0.000134104623 Rises=F Damp=F - DIIS: error= 1.50D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.710776199900 IErMin= 8 ErrMin= 1.50D-04 - ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-06 BMatP= 1.68D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 - Coeff-Com: 0.373D-02-0.592D-01 0.524D-01 0.292D+00 0.341D+00-0.868D+00 - Coeff-Com: -0.401D+00 0.164D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.373D-02-0.591D-01 0.523D-01 0.291D+00 0.340D+00-0.867D+00 - Coeff: -0.401D+00 0.164D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.96D-05 MaxDP=3.63D-03 DE=-1.34D-04 OVMax= 2.10D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.710804142710 Delta-E= -0.000027942810 Rises=F Damp=F - DIIS: error= 3.69D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.710804142710 IErMin= 9 ErrMin= 3.69D-05 - ErrMax= 3.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-07 BMatP= 4.15D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.614D-03-0.395D-02-0.351D-02-0.212D-01 0.678D-01 0.448D-01 - Coeff-Com: -0.160D+00-0.205D+00 0.128D+01 - Coeff: 0.614D-03-0.395D-02-0.351D-02-0.212D-01 0.678D-01 0.448D-01 - Coeff: -0.160D+00-0.205D+00 0.128D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.79D-05 MaxDP=1.08D-03 DE=-2.79D-05 OVMax= 6.29D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.710806100065 Delta-E= -0.000001957355 Rises=F Damp=F - DIIS: error= 7.62D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.710806100065 IErMin=10 ErrMin= 7.62D-06 - ErrMax= 7.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-08 BMatP= 4.12D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.188D-03 0.380D-02-0.314D-02-0.270D-01-0.164D-01 0.680D-01 - Coeff-Com: 0.169D-01-0.156D+00 0.178D+00 0.937D+00 - Coeff: -0.188D-03 0.380D-02-0.314D-02-0.270D-01-0.164D-01 0.680D-01 - Coeff: 0.169D-01-0.156D+00 0.178D+00 0.937D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.72D-06 MaxDP=8.95D-05 DE=-1.96D-06 OVMax= 5.68D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 11 Pass 1 IDiag 1: - E= -230.710817899842 Delta-E= -0.000011799777 Rises=F Damp=F - DIIS: error= 2.24D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.710817899842 IErMin= 1 ErrMin= 2.24D-05 - ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-07 BMatP= 5.76D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.72D-06 MaxDP=8.95D-05 DE=-1.18D-05 OVMax= 5.72D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.710817985719 Delta-E= -0.000000085877 Rises=F Damp=F - DIIS: error= 4.90D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.710817985719 IErMin= 2 ErrMin= 4.90D-06 - ErrMax= 4.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 5.76D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.375D-03 0.100D+01 - Coeff: -0.375D-03 0.100D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.56D-07 MaxDP=1.17D-05 DE=-8.59D-08 OVMax= 2.89D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.710817988159 Delta-E= -0.000000002440 Rises=F Damp=F - DIIS: error= 4.03D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.710817988159 IErMin= 3 ErrMin= 4.03D-06 - ErrMax= 4.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 1.71D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.286D-01 0.462D+00 0.566D+00 - Coeff: -0.286D-01 0.462D+00 0.566D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.40D-07 MaxDP=5.86D-06 DE=-2.44D-09 OVMax= 1.79D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.710817991035 Delta-E= -0.000000002876 Rises=F Damp=F - DIIS: error= 1.17D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.710817991035 IErMin= 4 ErrMin= 1.17D-06 - ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-10 BMatP= 1.20D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.905D-02 0.930D-01 0.196D+00 0.720D+00 - Coeff: -0.905D-02 0.930D-01 0.196D+00 0.720D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.55D-08 MaxDP=1.90D-06 DE=-2.88D-09 OVMax= 9.73D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.710817991298 Delta-E= -0.000000000263 Rises=F Damp=F - DIIS: error= 7.37D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.710817991298 IErMin= 5 ErrMin= 7.37D-07 - ErrMax= 7.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 7.48D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.562D-02-0.123D+00-0.893D-01 0.390D+00 0.817D+00 - Coeff: 0.562D-02-0.123D+00-0.893D-01 0.390D+00 0.817D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.30D-08 MaxDP=3.09D-06 DE=-2.63D-10 OVMax= 1.27D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.710817991517 Delta-E= -0.000000000219 Rises=F Damp=F - DIIS: error= 4.21D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.710817991517 IErMin= 6 ErrMin= 4.21D-07 - ErrMax= 4.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-11 BMatP= 2.78D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.151D-04 0.195D-01-0.497D-02-0.384D+00-0.697D-01 0.144D+01 - Coeff: -0.151D-04 0.195D-01-0.497D-02-0.384D+00-0.697D-01 0.144D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.66D-08 MaxDP=3.10D-06 DE=-2.19D-10 OVMax= 1.70D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.710817991643 Delta-E= -0.000000000126 Rises=F Damp=F - DIIS: error= 3.66D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.710817991643 IErMin= 7 ErrMin= 3.66D-07 - ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 6.92D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.108D-02 0.278D-01 0.201D-01-0.136D+00-0.140D+00 0.129D+00 - Coeff-Com: 0.110D+01 - Coeff: -0.108D-02 0.278D-01 0.201D-01-0.136D+00-0.140D+00 0.129D+00 - Coeff: 0.110D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.40D-08 MaxDP=1.94D-06 DE=-1.26D-10 OVMax= 1.15D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.710817991691 Delta-E= -0.000000000049 Rises=F Damp=F - DIIS: error= 3.20D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.710817991691 IErMin= 8 ErrMin= 3.20D-07 - ErrMax= 3.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 1.78D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.110D-03-0.857D-02 0.195D-02 0.161D+00 0.408D-01-0.553D+00 - Coeff-Com: -0.218D+00 0.158D+01 - Coeff: -0.110D-03-0.857D-02 0.195D-02 0.161D+00 0.408D-01-0.553D+00 - Coeff: -0.218D+00 0.158D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.01D-08 MaxDP=2.46D-06 DE=-4.87D-11 OVMax= 1.41D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.710817991741 Delta-E= -0.000000000050 Rises=F Damp=F - DIIS: error= 2.39D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.710817991741 IErMin= 9 ErrMin= 2.39D-07 - ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-12 BMatP= 1.04D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.916D-03-0.243D-01-0.168D-01 0.160D+00 0.105D+00-0.187D+00 - Coeff-Com: -0.992D+00 0.193D+00 0.176D+01 - Coeff: 0.916D-03-0.243D-01-0.168D-01 0.160D+00 0.105D+00-0.187D+00 - Coeff: -0.992D+00 0.193D+00 0.176D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.75D-08 MaxDP=3.58D-06 DE=-4.96D-11 OVMax= 2.03D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.710817991781 Delta-E= -0.000000000040 Rises=F Damp=F - DIIS: error= 1.10D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.710817991781 IErMin=10 ErrMin= 1.10D-07 - ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-12 BMatP= 6.16D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.341D-05 0.482D-02-0.175D-02-0.686D-01-0.470D-01 0.294D+00 - Coeff-Com: 0.933D-01-0.847D+00 0.936D-01 0.148D+01 - Coeff: 0.341D-05 0.482D-02-0.175D-02-0.686D-01-0.470D-01 0.294D+00 - Coeff: 0.933D-01-0.847D+00 0.936D-01 0.148D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.99D-08 MaxDP=2.50D-06 DE=-4.01D-11 OVMax= 1.41D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.710817991797 Delta-E= -0.000000000016 Rises=F Damp=F - DIIS: error= 2.40D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.710817991797 IErMin=11 ErrMin= 2.40D-08 - ErrMax= 2.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-13 BMatP= 1.89D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.164D-03 0.469D-02 0.282D-02-0.267D-01-0.289D-01 0.417D-01 - Coeff-Com: 0.192D+00-0.296D-01-0.383D+00 0.748D-01 0.115D+01 - Coeff: -0.164D-03 0.469D-02 0.282D-02-0.267D-01-0.289D-01 0.417D-01 - Coeff: 0.192D+00-0.296D-01-0.383D+00 0.748D-01 0.115D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.58D-09 MaxDP=5.93D-07 DE=-1.62D-11 OVMax= 3.34D-06 - - SCF Done: E(UM062X) = -230.710817992 A.U. after 21 cycles - NFock= 21 Conv=0.96D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295058987082D+02 PE=-7.756295743575D+02 EE= 1.981324217910D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 13:39:38 2019, MaxMem= 671088640 cpu: 647.8 elap: 48.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 9.58D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670714200 working-precision words and 3206 shell-pairs - IPart= 0 NShTot= 3206 NBatch= 62 AvBLen= 51.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33463214 working-precision words and 3350 shell-pairs - PRISM was handed 33463214 working-precision words and 3350 shell-pairs - PRISM was handed 33463214 working-precision words and 3350 shell-pairs - PRISM was handed 33463214 working-precision words and 3350 shell-pairs - PRISM was handed 33463214 working-precision words and 3350 shell-pairs - PRISM was handed 33463214 working-precision words and 3350 shell-pairs - PRISM was handed 33463214 working-precision words and 3350 shell-pairs - PRISM was handed 33463214 working-precision words and 3350 shell-pairs - PRISM was handed 33463214 working-precision words and 3350 shell-pairs - PRISM was handed 33463214 working-precision words and 3350 shell-pairs - PRISM was handed 33463214 working-precision words and 3350 shell-pairs - PRISM was handed 33463214 working-precision words and 3350 shell-pairs - PRISM was handed 33463214 working-precision words and 3350 shell-pairs - PRISM was handed 33463214 working-precision words and 3350 shell-pairs - PRISM was handed 33463214 working-precision words and 3350 shell-pairs - PRISM was handed 33463214 working-precision words and 3350 shell-pairs - PRISM was handed 33463214 working-precision words and 3350 shell-pairs - PRISM was handed 33463214 working-precision words and 3350 shell-pairs - PRISM was handed 33463214 working-precision words and 3350 shell-pairs - PRISM was handed 33463214 working-precision words and 3350 shell-pairs - IPart= 0 NShTot= 208 NBatch= 63 AvBLen= 3.3 - IPart= 15 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 4 NShTot= 178 NBatch= 35 AvBLen= 5.1 - IPart= 1 NShTot= 199 NBatch= 56 AvBLen= 3.6 - IPart= 13 NShTot= 155 NBatch= 23 AvBLen= 6.7 - IPart= 6 NShTot= 174 NBatch= 31 AvBLen= 5.6 - IPart= 12 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 8 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 3 NShTot= 186 NBatch= 43 AvBLen= 4.3 - IPart= 5 NShTot= 178 NBatch= 35 AvBLen= 5.1 - IPart= 7 NShTot= 172 NBatch= 29 AvBLen= 5.9 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 10 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 14 NShTot= 153 NBatch= 21 AvBLen= 7.3 - IPart= 9 NShTot= 165 NBatch= 27 AvBLen= 6.1 - IPart= 2 NShTot= 190 NBatch= 47 AvBLen= 4.0 - IPart= 11 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 18 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 19 NShTot= 146 NBatch= 21 AvBLen= 7.0 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 16. - PRISM was handed 33477788 working-precision words and 3038 shell-pairs - PRISM was handed 33477788 working-precision words and 3038 shell-pairs - PRISM was handed 33477788 working-precision words and 3038 shell-pairs - PRISM was handed 33477788 working-precision words and 3038 shell-pairs - PRISM was handed 33477788 working-precision words and 3038 shell-pairs - PRISM was handed 33477788 working-precision words and 3038 shell-pairs - PRISM was handed 33477788 working-precision words and 3038 shell-pairs - PRISM was handed 33477788 working-precision words and 3038 shell-pairs - PRISM was handed 33477788 working-precision words and 3038 shell-pairs - PRISM was handed 33477788 working-precision words and 3038 shell-pairs - PRISM was handed 33477788 working-precision words and 3038 shell-pairs - PRISM was handed 33477788 working-precision words and 3038 shell-pairs - PRISM was handed 33477788 working-precision words and 3038 shell-pairs - PRISM was handed 33477788 working-precision words and 3038 shell-pairs - PRISM was handed 33477788 working-precision words and 3038 shell-pairs - PRISM was handed 33477788 working-precision words and 3038 shell-pairs - PRISM was handed 33477788 working-precision words and 3038 shell-pairs - PRISM was handed 33477788 working-precision words and 3038 shell-pairs - PRISM was handed 33477788 working-precision words and 3038 shell-pairs - PRISM was handed 33477788 working-precision words and 3038 shell-pairs - IPart= 6 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 5 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 10 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 9 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 15 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 13 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 8 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 7 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 1 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 0 NShTot= 2024 NBatch= 184 AvBLen= 11.0 - IPart= 12 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 17 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 14 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 19 NShTot= 1452 NBatch= 132 AvBLen= 11.0 - IPart= 16 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 3 NShTot= 1859 NBatch= 169 AvBLen= 11.0 - IPart= 18 NShTot= 1474 NBatch= 134 AvBLen= 11.0 - IPart= 4 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 2 NShTot= 1914 NBatch= 174 AvBLen= 11.0 - IPart= 11 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - PrSmSu: NxtVal= 321. - Force l701 out - I= 0 X= -2.589321642929D-01 Y= 6.223616619760D-01 Z= 5.694690776578D-01 - I= 1 X= 3.255456438590D+00 Y= 7.923694924786D+00 Z= -1.203796046824D+00 - I= 2 X= -7.201226957738D+00 Y= -9.445794734086D+00 Z= -1.908390799795D+00 - I= 3 X= 2.740105188891D+00 Y= 1.746246736692D+00 Z= -3.195035787132D-01 - I= 4 X= 1.659456637420D+00 Y= -2.390465261785D+00 Z= 4.437084138558D-01 - I= 5 X= 2.639384811193D+00 Y= 2.139674142791D-01 Z= 1.128889095386D+00 - I= 6 X= -8.380092118562D-01 Y= 2.519238414156D+00 Z= 8.869002474204D-01 - I= 7 X= 8.100167015126D-01 Y= 6.649997385526D-01 Z= -2.684046609297D+00 - I= 8 X= -3.471673713216D-01 Y= -7.605560939560D-01 Z= 2.775882985769D+00 - I= 9 X= 1.359064900831D+00 Y= -2.516833129158D+00 Z= -9.119661013072D-01 - I= 10 X= -1.779905388952D+00 Y= 2.303037785866D+00 Z= 3.001149919615D+00 - I= 11 X= -2.297175748569D+00 Y= -2.575357953460D-01 Z= -1.208827526110D+00 - Leave Link 701 at Thu May 23 13:39:39 2019, MaxMem= 671088640 cpu: 5.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:39:39 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670736810 working-precision words and 3210 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5153655 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473655 working-precision words and 3210 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33473655 working-precision words and 3210 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473655 working-precision words and 3210 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473655 working-precision words and 3210 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33473655 working-precision words and 3210 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473655 working-precision words and 3210 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473655 working-precision words and 3210 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473655 working-precision words and 3210 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473655 working-precision words and 3210 shell-pairs - PrismC was handed 33473655 working-precision words and 3210 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473655 working-precision words and 3210 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473655 working-precision words and 3210 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473655 working-precision words and 3210 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33473655 working-precision words and 3210 shell-pairs - PrismC was handed 33473655 working-precision words and 3210 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33473655 working-precision words and 3210 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473655 working-precision words and 3210 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473655 working-precision words and 3210 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473655 working-precision words and 3210 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473655 working-precision words and 3210 shell-pairs - IPart= 5 NShTot= 196382 NShNF= 196382 NShFF= 0 MinMC= 7 - NShCPU= 196382 NBCPU= 4467 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 353049 NShNF= 353049 NShFF= 0 MinMC= 7 - NShCPU= 353049 NBCPU= 7458 AvBCPU= 47.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 182571 NShNF= 182571 NShFF= 0 MinMC= 7 - NShCPU= 182571 NBCPU= 4617 AvBCPU= 39.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 187014 NShNF= 187014 NShFF= 0 MinMC= 7 - NShCPU= 187014 NBCPU= 4341 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 179432 NShNF= 179432 NShFF= 0 MinMC= 7 - NShCPU= 179432 NBCPU= 4463 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 195449 NShNF= 195449 NShFF= 0 MinMC= 7 - NShCPU= 195449 NBCPU= 4466 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 176780 NShNF= 176780 NShFF= 0 MinMC= 7 - NShCPU= 176780 NBCPU= 4138 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 182828 NShNF= 182828 NShFF= 0 MinMC= 7 - NShCPU= 182828 NBCPU= 4333 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 203511 NShNF= 203511 NShFF= 0 MinMC= 7 - NShCPU= 203511 NBCPU= 4671 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 155163 NShNF= 155163 NShFF= 0 MinMC= 7 - NShCPU= 155163 NBCPU= 3908 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 170674 NShNF= 170674 NShFF= 0 MinMC= 7 - NShCPU= 170674 NBCPU= 4093 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 195791 NShNF= 195791 NShFF= 0 MinMC= 7 - NShCPU= 195791 NBCPU= 4655 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 195677 NShNF= 195677 NShFF= 0 MinMC= 7 - NShCPU= 195677 NBCPU= 4633 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 154144 NShNF= 154144 NShFF= 0 MinMC= 7 - NShCPU= 154144 NBCPU= 4280 AvBCPU= 36.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 189535 NShNF= 189535 NShFF= 0 MinMC= 7 - NShCPU= 189535 NBCPU= 4297 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 190815 NShNF= 190815 NShFF= 0 MinMC= 7 - NShCPU= 190815 NBCPU= 4375 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 205454 NShNF= 205454 NShFF= 0 MinMC= 7 - NShCPU= 205454 NBCPU= 4435 AvBCPU= 46.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 249244 NShNF= 249244 NShFF= 0 MinMC= 7 - NShCPU= 249244 NBCPU= 5572 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 199530 NShNF= 199530 NShFF= 0 MinMC= 7 - NShCPU= 199530 NBCPU= 4425 AvBCPU= 45.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 221235 NShNF= 221235 NShFF= 0 MinMC= 7 - NShCPU= 221235 NBCPU= 4435 AvBCPU= 49.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5557249 LenVP= 33473656 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 3 9152 of 10472 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 8681 of 9496 points in 10 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10511 of 11498 points in 10 batches and 87 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10571 of 11870 points in 10 batches and 88 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 11330 of 12088 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11138 of 12074 points in 10 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 9293 of 10486 points in 12 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 18250 of 20010 points in 20 batches and 105 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 17395 of 19848 points in 17 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9284 of 10156 points in 10 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9298 of 9630 points in 8 batches and 41 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10691 of 11378 points in 10 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10822 of 11856 points in 12 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11530 of 12726 points in 10 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 9504 of 10436 points in 11 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10080 of 10774 points in 9 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11908 of 12938 points in 12 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11313 of 13112 points in 13 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11854 of 12608 points in 12 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 12986 of 14202 points in 13 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -2.589321642929D-01 Y= 6.223616619760D-01 Z= 5.694690776578D-01 - I= 1 X= 1.020786129392D-03 Y= -8.479296986730D-04 Z= -6.257234027602D-04 - I= 2 X= -3.937875612152D-04 Y= 3.270923866570D-04 Z= 2.752338686420D-04 - I= 3 X= 1.495406768033D-04 Y= -9.747483247025D-05 Z= 6.166638890914D-05 - I= 4 X= 8.033693888709D-05 Y= -3.651554706963D-04 Z= -4.842759956581D-04 - I= 5 X= 2.125562052724D-05 Y= 8.013842544469D-05 Z= 1.859746124544D-05 - I= 6 X= 6.084222934521D-05 Y= 1.021883499543D-04 Z= -3.645123176410D-06 - I= 7 X= 2.273979850220D-05 Y= 6.647321003528D-06 Z= -2.223480659147D-06 - I= 8 X= -1.030297224480D-04 Y= 6.638869779163D-05 Z= -7.574642667496D-05 - I= 9 X= -3.336716787605D-05 Y= -1.919482338453D-05 Z= 1.333554347680D-04 - I= 10 X= 5.378998518957D-05 Y= -4.263926290662D-04 Z= 2.159372446542D-05 - I= 11 X= -8.791069271044D-04 Y= 1.173692273323D-03 Z= 6.811675508844D-04 - Leave Link 703 at Thu May 23 13:39:43 2019, MaxMem= 671088640 cpu: 91.5 elap: 4.6 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-2.58932164D-01 6.22361662D-01 5.69469078D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001020786 -0.000847930 -0.000625723 - 2 8 -0.000393788 0.000327092 0.000275234 - 3 6 0.000149541 -0.000097475 0.000061666 - 4 6 0.000080337 -0.000365155 -0.000484276 - 5 1 0.000021256 0.000080138 0.000018597 - 6 1 0.000060842 0.000102188 -0.000003645 - 7 1 0.000022740 0.000006647 -0.000002223 - 8 1 -0.000103030 0.000066389 -0.000075746 - 9 1 -0.000033367 -0.000019195 0.000133355 - 10 1 0.000053790 -0.000426393 0.000021594 - 11 1 -0.000879107 0.001173692 0.000681168 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001173692 RMS 0.000417853 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000989051 -0.000557096 -0.000929485 - 2 8 -0.000380711 0.000248569 0.000362055 - 3 6 0.000149169 0.000068071 -0.000093710 - 4 6 0.000061550 -0.000445396 -0.000414909 - 5 1 0.000023200 0.000009684 0.000081165 - 6 1 0.000062631 -0.000015617 0.000099955 - 7 1 0.000022798 -0.000003415 0.000005900 - 8 1 -0.000103607 -0.000079891 0.000060358 - 9 1 -0.000030424 0.000135347 -0.000004587 - 10 1 0.000046335 0.000064568 -0.000422912 - 11 1 -0.000839991 0.000575175 0.001256169 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001256169 RMS 0.000417853 - Final forces over variables, Energy=-2.30710818D+02: - 1.76974728D-04 1.56258888D-04 1.97595996D-03-3.91850541D-04 - -5.46363734D-05 5.42299123D-06 1.52103917D-05 1.10135143D-04 - 1.28299796D-04 2.83483683D-05 4.22313501D-04-4.35955081D-04 - 4.35649429D-04-7.54764708D-05-1.00085385D-04 5.97114480D-05 - 7.42150936D-05 3.16405803D-05 1.74692038D-05 1.49635186D-04 - 5.41777970D-05-9.93306245D-04-4.20737048D-05 4.84703083D-04 - 3.99680645D-04-4.71197359D-04-8.24511682D-05-1.27178939D-04 - 1.37966352D-04-1.05330030D-06-8.41327245D-05 5.10056253D-05 - 2.38362342D-05-5.92431900D-05 7.58951598D-05 2.86732462D-05 - -5.44061780D-05 8.07321718D-05 6.70704351D-05-3.80104453D-05 - 3.63863594D-04 - Leave Link 716 at Thu May 23 13:39:43 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001124453 RMS 0.000302438 - Search for a saddle point. - Step number 5 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 4 5 - ITU= 0 0 0 0 0 - Eigenvalues --- -0.00377 -0.00006 0.00014 0.00178 0.00281 - Eigenvalues --- 0.00832 0.02117 0.03112 0.03940 0.04503 - Eigenvalues --- 0.04549 0.09045 0.11352 0.11573 0.11933 - Eigenvalues --- 0.12039 0.16130 0.16437 0.29606 0.33708 - Eigenvalues --- 0.33909 0.34258 0.34897 0.35140 0.36543 - Eigenvalues --- 0.48199 0.52331 - Eigenvectors required to have negative eigenvalues: - A3 D1 A16 R3 A2 - 1 -0.59580 -0.50716 -0.27726 0.26147 -0.25111 - D2 D15 D13 D14 A1 - 1 0.24540 0.18713 0.18656 0.18011 0.12661 - Eigenvalue 2 is -6.21D-05 should be greater than 0.000000 Eigenvector: - D15 D3 D13 D14 D2 - 1 0.40212 -0.40036 0.39966 0.39718 -0.39151 - A3 A16 R3 A2 D1 - 1 0.35823 -0.20769 0.16836 -0.07283 0.04235 - RFO step: Lambda0=1.067239246D-04 Lambda=-1.33955981D-03. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.325 - Iteration 1 RMS(Cart)= 0.09348384 RMS(Int)= 0.00756865 - Iteration 2 RMS(Cart)= 0.01122960 RMS(Int)= 0.00041719 - Iteration 3 RMS(Cart)= 0.00019180 RMS(Int)= 0.00037854 - Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00037854 - ITry= 1 IFail=0 DXMaxC= 2.48D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47292 0.00015 0.00000 -0.00040 -0.00040 2.47252 - R2 1.83690 0.00019 0.00000 0.00001 0.00001 1.83691 - R3 4.69573 0.00112 0.00000 0.10376 0.10376 4.79950 - R4 2.87971 -0.00020 0.00000 -0.00042 -0.00042 2.87929 - R5 2.05951 -0.00003 0.00000 0.00009 0.00009 2.05960 - R6 2.06021 -0.00005 0.00000 -0.00009 -0.00009 2.06012 - R7 2.05915 -0.00001 0.00000 0.00012 0.00012 2.05927 - R8 2.06048 0.00007 0.00000 -0.00040 -0.00040 2.06008 - R9 2.05874 0.00005 0.00000 0.00017 0.00017 2.05891 - R10 2.05630 -0.00003 0.00000 -0.00009 -0.00009 2.05621 - A1 1.84321 0.00064 0.00000 -0.00126 -0.00208 1.84113 - A2 1.45673 -0.00072 0.00000 -0.04224 -0.04361 1.41312 - A3 2.41792 0.00048 0.00000 0.23535 0.23485 2.65276 - A4 1.94642 -0.00007 0.00000 0.00034 0.00034 1.94676 - A5 1.93942 -0.00013 0.00000 -0.00146 -0.00146 1.93796 - A6 1.94060 0.00001 0.00000 0.00033 0.00033 1.94093 - A7 1.87921 0.00011 0.00000 0.00077 0.00077 1.87998 - A8 1.87926 0.00004 0.00000 -0.00018 -0.00018 1.87908 - A9 1.87579 0.00006 0.00000 0.00025 0.00025 1.87603 - A10 1.93871 0.00003 0.00000 0.00066 0.00066 1.93937 - A11 1.94314 0.00010 0.00000 0.00003 0.00003 1.94317 - A12 1.93770 -0.00046 0.00000 -0.00086 -0.00087 1.93684 - A13 1.87736 -0.00002 0.00000 0.00180 0.00180 1.87917 - A14 1.87466 0.00027 0.00000 -0.00272 -0.00272 1.87194 - A15 1.88952 0.00010 0.00000 0.00109 0.00109 1.89062 - A16 2.34854 -0.00083 0.00000 -0.14817 -0.14817 2.20037 - D1 1.70892 -0.00016 0.00000 0.03547 0.03679 1.74571 - D2 -2.38734 -0.00015 0.00000 -0.00610 -0.00528 -2.39262 - D3 -0.53344 0.00011 0.00000 -0.00700 -0.00782 -0.54125 - D4 1.02834 0.00001 0.00000 0.00241 0.00241 1.03076 - D5 -1.06348 -0.00005 0.00000 -0.00033 -0.00033 -1.06381 - D6 3.11315 0.00007 0.00000 -0.00115 -0.00115 3.11201 - D7 -1.06851 0.00001 0.00000 0.00219 0.00220 -1.06631 - D8 3.12285 -0.00006 0.00000 -0.00055 -0.00055 3.12231 - D9 1.01630 0.00006 0.00000 -0.00136 -0.00136 1.01494 - D10 3.12606 0.00002 0.00000 0.00263 0.00263 3.12870 - D11 1.03424 -0.00005 0.00000 -0.00011 -0.00011 1.03413 - D12 -1.07231 0.00007 0.00000 -0.00092 -0.00092 -1.07324 - D13 -1.19227 0.00015 0.00000 0.04971 0.04971 -1.14256 - D14 0.93045 0.00008 0.00000 0.04824 0.04825 0.97870 - D15 2.95298 0.00025 0.00000 0.04950 0.04950 3.00248 - Item Value Threshold Converged? - Maximum Force 0.001124 0.000450 NO - RMS Force 0.000302 0.000300 NO - Maximum Displacement 0.248178 0.001800 NO - RMS Displacement 0.099507 0.001200 NO - Predicted change in Energy=-3.999922D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:39:43 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.517541 -0.145010 -0.625704 - 2 8 0 2.166549 -0.098822 0.509447 - 3 6 0 -2.152357 0.131630 -0.385298 - 4 6 0 -1.410084 -0.233891 0.894136 - 5 1 0 -3.110820 -0.382823 -0.452772 - 6 1 0 -1.569103 -0.136686 -1.266373 - 7 1 0 -2.347640 1.202533 -0.435496 - 8 1 0 -1.226947 -1.307147 0.949002 - 9 1 0 -1.980318 0.049876 1.778092 - 10 1 0 2.048760 -0.716563 -1.205371 - 11 1 0 -0.442199 0.261332 0.937884 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308401 0.000000 - 3 C 3.688153 4.416630 0.000000 - 4 C 3.299819 3.599796 1.523655 0.000000 - 5 H 4.637692 5.371884 1.089893 2.174591 0.000000 - 6 H 3.152442 4.136431 1.090171 2.168533 1.760518 - 7 H 4.097765 4.792113 1.089720 2.170311 1.759573 - 8 H 3.370827 3.628921 2.169520 1.090150 2.523553 - 9 H 4.248674 4.339133 2.171759 1.089527 2.538114 - 10 H 0.972049 1.826494 4.363637 4.074863 5.224849 - 11 H 2.539784 2.668114 2.166165 1.088100 3.077401 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757836 0.000000 - 8 H 2.528821 3.077545 0.000000 - 9 H 3.077771 2.522602 1.759679 0.000000 - 10 H 3.664547 4.858392 3.964891 5.071681 0.000000 - 11 H 2.507405 2.530363 1.753875 1.765353 3.428512 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 4.14D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.561190 0.628616 0.039796 - 2 8 0 -2.159300 -0.521422 -0.137945 - 3 6 0 2.123621 0.556416 -0.099574 - 4 6 0 1.422335 -0.779118 0.115068 - 5 1 0 3.057430 0.612492 0.459642 - 6 1 0 1.493543 1.385561 0.222904 - 7 1 0 2.358513 0.713653 -1.151997 - 8 1 0 1.199674 -0.940750 1.169925 - 9 1 0 2.040143 -1.610191 -0.223607 - 10 1 0 -2.138482 1.131636 0.638615 - 11 1 0 0.477362 -0.813742 -0.423251 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.7972698 2.2680167 2.0332276 - Leave Link 202 at Thu May 23 13:39:43 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 118.1778253385 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:39:43 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.21D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:39:44 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:39:44 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999982 0.001494 0.001422 -0.005683 Ang= 0.69 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652515249602 - Leave Link 401 at Thu May 23 13:39:45 2019, MaxMem= 671088640 cpu: 13.7 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.701566603685 - DIIS: error= 6.24D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.701566603685 IErMin= 1 ErrMin= 6.24D-03 - ErrMax= 6.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-02 BMatP= 2.87D-02 - IDIUse=3 WtCom= 9.38D-01 WtEn= 6.24D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.010 Goal= None Shift= 0.000 - Gap= 0.981 Goal= None Shift= 0.000 - GapD= 0.981 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.62D-04 MaxDP=1.29D-02 OVMax= 2.45D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.709849452321 Delta-E= -0.008282848636 Rises=F Damp=F - DIIS: error= 1.15D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.709849452321 IErMin= 2 ErrMin= 1.15D-03 - ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-04 BMatP= 2.87D-02 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 - Coeff-Com: -0.112D+00 0.111D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.111D+00 0.111D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.07D-04 MaxDP=4.78D-03 DE=-8.28D-03 OVMax= 2.08D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.710426289374 Delta-E= -0.000576837054 Rises=F Damp=F - DIIS: error= 7.34D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.710426289374 IErMin= 3 ErrMin= 7.34D-04 - ErrMax= 7.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-04 BMatP= 8.50D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.34D-03 - Coeff-Com: -0.525D-01 0.378D+00 0.674D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.521D-01 0.375D+00 0.677D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.10D-05 MaxDP=1.86D-03 DE=-5.77D-04 OVMax= 1.17D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.710568559122 Delta-E= -0.000142269748 Rises=F Damp=F - DIIS: error= 7.16D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.710568559122 IErMin= 4 ErrMin= 7.16D-04 - ErrMax= 7.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 2.73D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.16D-03 - Coeff-Com: 0.131D-02-0.868D-01 0.370D+00 0.716D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.130D-02-0.862D-01 0.367D+00 0.718D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.14D-05 MaxDP=2.62D-03 DE=-1.42D-04 OVMax= 1.35D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.710706169151 Delta-E= -0.000137610029 Rises=F Damp=F - DIIS: error= 6.37D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.710706169151 IErMin= 5 ErrMin= 6.37D-04 - ErrMax= 6.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-05 BMatP= 1.40D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.37D-03 - Coeff-Com: 0.121D-01-0.116D+00-0.389D-01 0.225D+00 0.917D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.120D-01-0.115D+00-0.386D-01 0.224D+00 0.918D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.44D-05 MaxDP=2.59D-03 DE=-1.38D-04 OVMax= 1.55D-02 - - Cycle 6 Pass 0 IDiag 1: - E= -230.710830097398 Delta-E= -0.000123928247 Rises=F Damp=F - DIIS: error= 5.59D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.710830097398 IErMin= 6 ErrMin= 5.59D-04 - ErrMax= 5.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-05 BMatP= 5.47D-05 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.59D-03 - Coeff-Com: -0.513D-02 0.124D+00-0.353D+00-0.832D+00-0.273D+00 0.234D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.510D-02 0.123D+00-0.351D+00-0.827D+00-0.272D+00 0.233D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.21D-04 MaxDP=7.54D-03 DE=-1.24D-04 OVMax= 4.26D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711077135141 Delta-E= -0.000247037743 Rises=F Damp=F - DIIS: error= 3.28D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711077135141 IErMin= 7 ErrMin= 3.28D-04 - ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 3.66D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 - Coeff-Com: -0.954D-02 0.102D+00 0.150D-02-0.222D+00-0.633D+00 0.152D+00 - Coeff-Com: 0.161D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.950D-02 0.102D+00 0.149D-02-0.221D+00-0.631D+00 0.152D+00 - Coeff: 0.161D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.09D-04 MaxDP=6.69D-03 DE=-2.47D-04 OVMax= 3.86D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711186652486 Delta-E= -0.000109517345 Rises=F Damp=F - DIIS: error= 1.02D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711186652486 IErMin= 8 ErrMin= 1.02D-04 - ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 1.34D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 - Coeff-Com: 0.289D-02-0.508D-01 0.779D-01 0.284D+00 0.213D+00-0.694D+00 - Coeff-Com: -0.278D+00 0.144D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.289D-02-0.507D-01 0.778D-01 0.284D+00 0.213D+00-0.693D+00 - Coeff: -0.278D+00 0.144D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.81D-05 MaxDP=2.26D-03 DE=-1.10D-04 OVMax= 1.33D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711199586194 Delta-E= -0.000012933708 Rises=F Damp=F - DIIS: error= 2.89D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711199586194 IErMin= 9 ErrMin= 2.89D-05 - ErrMax= 2.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-07 BMatP= 2.74D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.102D-02-0.127D-01 0.828D-02 0.142D-01 0.908D-01-0.809D-01 - Coeff-Com: -0.200D+00 0.146D+00 0.103D+01 - Coeff: 0.102D-02-0.127D-01 0.828D-02 0.142D-01 0.908D-01-0.809D-01 - Coeff: -0.200D+00 0.146D+00 0.103D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.46D-05 MaxDP=8.64D-04 DE=-1.29D-05 OVMax= 5.12D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711200812113 Delta-E= -0.000001225919 Rises=F Damp=F - DIIS: error= 6.94D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711200812113 IErMin=10 ErrMin= 6.94D-06 - ErrMax= 6.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-08 BMatP= 3.43D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.263D-04 0.153D-02-0.336D-02-0.224D-01 0.766D-02 0.310D-01 - Coeff-Com: -0.165D-01-0.799D-01 0.238D+00 0.844D+00 - Coeff: -0.263D-04 0.153D-02-0.336D-02-0.224D-01 0.766D-02 0.310D-01 - Coeff: -0.165D-01-0.799D-01 0.238D+00 0.844D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.10D-06 MaxDP=4.91D-05 DE=-1.23D-06 OVMax= 3.46D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 11 Pass 1 IDiag 1: - E= -230.711203919148 Delta-E= -0.000003107035 Rises=F Damp=F - DIIS: error= 2.24D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711203919148 IErMin= 1 ErrMin= 2.24D-05 - ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-07 BMatP= 5.17D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.10D-06 MaxDP=4.91D-05 DE=-3.11D-06 OVMax= 5.99D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711204002568 Delta-E= -0.000000083420 Rises=F Damp=F - DIIS: error= 2.87D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711204002568 IErMin= 2 ErrMin= 2.87D-06 - ErrMax= 2.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-09 BMatP= 5.17D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.516D-01 0.105D+01 - Coeff: -0.516D-01 0.105D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.78D-07 MaxDP=1.67D-05 DE=-8.34D-08 OVMax= 2.44D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711204005427 Delta-E= -0.000000002859 Rises=F Damp=F - DIIS: error= 2.48D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711204005427 IErMin= 3 ErrMin= 2.48D-06 - ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-09 BMatP= 9.25D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.304D-01 0.421D+00 0.610D+00 - Coeff: -0.304D-01 0.421D+00 0.610D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.03D-07 MaxDP=3.45D-06 DE=-2.86D-09 OVMax= 1.87D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711204006607 Delta-E= -0.000000001180 Rises=F Damp=F - DIIS: error= 1.36D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711204006607 IErMin= 4 ErrMin= 1.36D-06 - ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-10 BMatP= 4.29D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.170D-02-0.449D-01 0.234D+00 0.813D+00 - Coeff: -0.170D-02-0.449D-01 0.234D+00 0.813D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.63D-08 MaxDP=3.16D-06 DE=-1.18D-09 OVMax= 1.50D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711204007034 Delta-E= -0.000000000427 Rises=F Damp=F - DIIS: error= 8.89D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711204007034 IErMin= 5 ErrMin= 8.89D-07 - ErrMax= 8.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 9.33D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.734D-02-0.137D+00-0.905D-02 0.396D+00 0.743D+00 - Coeff: 0.734D-02-0.137D+00-0.905D-02 0.396D+00 0.743D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.44D-08 MaxDP=2.61D-06 DE=-4.27D-10 OVMax= 1.39D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711204007273 Delta-E= -0.000000000239 Rises=F Damp=F - DIIS: error= 5.20D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711204007273 IErMin= 6 ErrMin= 5.20D-07 - ErrMax= 5.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 2.89D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.381D-03 0.340D-01-0.501D-01-0.446D+00 0.798D-01 0.138D+01 - Coeff: -0.381D-03 0.340D-01-0.501D-01-0.446D+00 0.798D-01 0.138D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.17D-08 MaxDP=3.07D-06 DE=-2.39D-10 OVMax= 2.21D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711204007471 Delta-E= -0.000000000198 Rises=F Damp=F - DIIS: error= 4.41D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711204007471 IErMin= 7 ErrMin= 4.41D-07 - ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 1.07D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.133D-02 0.291D-01 0.135D-02-0.121D+00-0.108D+00 0.773D-01 - Coeff-Com: 0.112D+01 - Coeff: -0.133D-02 0.291D-01 0.135D-02-0.121D+00-0.108D+00 0.773D-01 - Coeff: 0.112D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.24D-08 MaxDP=2.12D-06 DE=-1.98D-10 OVMax= 1.45D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711204007549 Delta-E= -0.000000000078 Rises=F Damp=F - DIIS: error= 3.76D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711204007549 IErMin= 8 ErrMin= 3.76D-07 - ErrMax= 3.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 2.66D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.864D-04-0.122D-01 0.221D-01 0.204D+00-0.489D-01-0.617D+00 - Coeff-Com: -0.117D+00 0.157D+01 - Coeff: -0.864D-04-0.122D-01 0.221D-01 0.204D+00-0.489D-01-0.617D+00 - Coeff: -0.117D+00 0.157D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.45D-08 MaxDP=3.16D-06 DE=-7.83D-11 OVMax= 1.91D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711204007632 Delta-E= -0.000000000082 Rises=F Damp=F - DIIS: error= 2.73D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711204007632 IErMin= 9 ErrMin= 2.73D-07 - ErrMax= 2.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-12 BMatP= 1.64D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.116D-02-0.255D-01-0.151D-02 0.141D+00 0.566D-01-0.933D-01 - Coeff-Com: -0.985D+00 0.171D+00 0.174D+01 - Coeff: 0.116D-02-0.255D-01-0.151D-02 0.141D+00 0.566D-01-0.933D-01 - Coeff: -0.985D+00 0.171D+00 0.174D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.12D-08 MaxDP=4.29D-06 DE=-8.22D-11 OVMax= 2.51D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711204007693 Delta-E= -0.000000000061 Rises=F Damp=F - DIIS: error= 1.22D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711204007693 IErMin=10 ErrMin= 1.22D-07 - ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 9.22D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.167D-03 0.108D-01-0.127D-01-0.113D+00-0.188D-01 0.334D+00 - Coeff-Com: 0.249D+00-0.836D+00-0.307D+00 0.169D+01 - Coeff: -0.167D-03 0.108D-01-0.127D-01-0.113D+00-0.188D-01 0.334D+00 - Coeff: 0.249D+00-0.836D+00-0.307D+00 0.169D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.02D-08 MaxDP=3.12D-06 DE=-6.14D-11 OVMax= 1.77D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711204007711 Delta-E= -0.000000000018 Rises=F Damp=F - DIIS: error= 2.06D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711204007711 IErMin=11 ErrMin= 2.06D-08 - ErrMax= 2.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-13 BMatP= 2.49D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.204D-03 0.406D-02-0.503D-05-0.150D-01-0.157D-01 0.457D-02 - Coeff-Com: 0.154D+00 0.290D-01-0.311D+00-0.389D-01 0.119D+01 - Coeff: -0.204D-03 0.406D-02-0.503D-05-0.150D-01-0.157D-01 0.457D-02 - Coeff: 0.154D+00 0.290D-01-0.311D+00-0.389D-01 0.119D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.06D-09 MaxDP=5.70D-07 DE=-1.85D-11 OVMax= 3.13D-06 - - SCF Done: E(UM062X) = -230.711204008 A.U. after 21 cycles - NFock= 21 Conv=0.91D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295047001557D+02 PE=-7.774448301483D+02 EE= 1.990511006463D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 13:40:35 2019, MaxMem= 671088640 cpu: 692.1 elap: 50.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 9.06D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670713304 working-precision words and 3220 shell-pairs - IPart= 0 NShTot= 3220 NBatch= 63 AvBLen= 51.1 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462793 working-precision words and 3360 shell-pairs - PRISM was handed 33462793 working-precision words and 3360 shell-pairs - PRISM was handed 33462793 working-precision words and 3360 shell-pairs - PRISM was handed 33462793 working-precision words and 3360 shell-pairs - PRISM was handed 33462793 working-precision words and 3360 shell-pairs - PRISM was handed 33462793 working-precision words and 3360 shell-pairs - PRISM was handed 33462793 working-precision words and 3360 shell-pairs - PRISM was handed 33462793 working-precision words and 3360 shell-pairs - PRISM was handed 33462793 working-precision words and 3360 shell-pairs - PRISM was handed 33462793 working-precision words and 3360 shell-pairs - PRISM was handed 33462793 working-precision words and 3360 shell-pairs - PRISM was handed 33462793 working-precision words and 3360 shell-pairs - PRISM was handed 33462793 working-precision words and 3360 shell-pairs - PRISM was handed 33462793 working-precision words and 3360 shell-pairs - PRISM was handed 33462793 working-precision words and 3360 shell-pairs - PRISM was handed 33462793 working-precision words and 3360 shell-pairs - PRISM was handed 33462793 working-precision words and 3360 shell-pairs - PRISM was handed 33462793 working-precision words and 3360 shell-pairs - PRISM was handed 33462793 working-precision words and 3360 shell-pairs - PRISM was handed 33462793 working-precision words and 3360 shell-pairs - IPart= 0 NShTot= 206 NBatch= 60 AvBLen= 3.4 - IPart= 3 NShTot= 189 NBatch= 45 AvBLen= 4.2 - IPart= 2 NShTot= 191 NBatch= 47 AvBLen= 4.1 - IPart= 5 NShTot= 178 NBatch= 35 AvBLen= 5.1 - IPart= 1 NShTot= 200 NBatch= 55 AvBLen= 3.6 - IPart= 4 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 6 NShTot= 176 NBatch= 33 AvBLen= 5.3 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 9 NShTot= 166 NBatch= 27 AvBLen= 6.1 - IPart= 10 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 7 NShTot= 172 NBatch= 29 AvBLen= 5.9 - IPart= 19 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 12 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 15 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 8 NShTot= 168 NBatch= 27 AvBLen= 6.2 - IPart= 11 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 14 NShTot= 155 NBatch= 23 AvBLen= 6.7 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 16. - PRISM was handed 33477257 working-precision words and 3065 shell-pairs - PRISM was handed 33477257 working-precision words and 3065 shell-pairs - PRISM was handed 33477257 working-precision words and 3065 shell-pairs - PRISM was handed 33477257 working-precision words and 3065 shell-pairs - PRISM was handed 33477257 working-precision words and 3065 shell-pairs - PRISM was handed 33477257 working-precision words and 3065 shell-pairs - PRISM was handed 33477257 working-precision words and 3065 shell-pairs - PRISM was handed 33477257 working-precision words and 3065 shell-pairs - PRISM was handed 33477257 working-precision words and 3065 shell-pairs - PRISM was handed 33477257 working-precision words and 3065 shell-pairs - PRISM was handed 33477257 working-precision words and 3065 shell-pairs - PRISM was handed 33477257 working-precision words and 3065 shell-pairs - PRISM was handed 33477257 working-precision words and 3065 shell-pairs - PRISM was handed 33477257 working-precision words and 3065 shell-pairs - PRISM was handed 33477257 working-precision words and 3065 shell-pairs - PRISM was handed 33477257 working-precision words and 3065 shell-pairs - PRISM was handed 33477257 working-precision words and 3065 shell-pairs - PRISM was handed 33477257 working-precision words and 3065 shell-pairs - PRISM was handed 33477257 working-precision words and 3065 shell-pairs - PRISM was handed 33477257 working-precision words and 3065 shell-pairs - IPart= 6 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 2 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 3 NShTot= 1881 NBatch= 171 AvBLen= 11.0 - IPart= 7 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 8 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 9 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 5 NShTot= 1771 NBatch= 161 AvBLen= 11.0 - IPart= 16 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 17 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 13 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 14 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 18 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 12 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 19 NShTot= 1474 NBatch= 134 AvBLen= 11.0 - IPart= 11 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 4 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 0 NShTot= 2079 NBatch= 189 AvBLen= 11.0 - IPart= 15 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 10 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 1 NShTot= 1969 NBatch= 179 AvBLen= 11.0 - PrSmSu: NxtVal= 321. - Force l701 out - I= 0 X= -3.462455849995D-01 Y= 6.810175131818D-01 Z= 4.668825840299D-01 - I= 1 X= 3.480923617411D+00 Y= 7.613148966068D+00 Z= -7.697829114710D-01 - I= 2 X= -7.239466573398D+00 Y= -9.521221715438D+00 Z= -1.733962710939D+00 - I= 3 X= 2.725912793827D+00 Y= 1.840180110222D+00 Z= -2.876731283445D-01 - I= 4 X= 1.832420616641D+00 Y= -2.484145638797D+00 Z= 4.027813837274D-01 - I= 5 X= 2.553752772250D+00 Y= 4.373343927957D-01 Z= 1.289284134763D+00 - I= 6 X= -1.062191973224D+00 Y= 2.455539376484D+00 Z= 7.824283554066D-01 - I= 7 X= 9.321095281695D-01 Y= 6.904521637555D-01 Z= -2.653610349386D+00 - I= 8 X= -4.614827387473D-01 Y= -7.854697078964D-01 Z= 2.755550327504D+00 - I= 9 X= 1.610221163272D+00 Y= -2.423594572489D+00 Z= -8.068716203137D-01 - I= 10 X= -2.205758304902D+00 Y= 2.685540091836D+00 Z= 2.416018477578D+00 - I= 11 X= -2.166440901299D+00 Y= -5.077634665408D-01 Z= -1.394161958525D+00 - Leave Link 701 at Thu May 23 13:40:36 2019, MaxMem= 671088640 cpu: 4.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:40:36 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670735856 working-precision words and 3222 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5192253 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473173 working-precision words and 3222 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473173 working-precision words and 3222 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473173 working-precision words and 3222 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33473173 working-precision words and 3222 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33473173 working-precision words and 3222 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473173 working-precision words and 3222 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473173 working-precision words and 3222 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473173 working-precision words and 3222 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473173 working-precision words and 3222 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473173 working-precision words and 3222 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473173 working-precision words and 3222 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473173 working-precision words and 3222 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473173 working-precision words and 3222 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473173 working-precision words and 3222 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473173 working-precision words and 3222 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473173 working-precision words and 3222 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473173 working-precision words and 3222 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473173 working-precision words and 3222 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473173 working-precision words and 3222 shell-pairs - PrismC was handed 33473173 working-precision words and 3222 shell-pairs - IPart= 4 NShTot= 331499 NShNF= 331499 NShFF= 0 MinMC= 7 - NShCPU= 331499 NBCPU= 6499 AvBCPU= 51.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 197272 NShNF= 197272 NShFF= 0 MinMC= 7 - NShCPU= 197272 NBCPU= 4952 AvBCPU= 39.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 184961 NShNF= 184961 NShFF= 0 MinMC= 7 - NShCPU= 184961 NBCPU= 4074 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 228377 NShNF= 228377 NShFF= 0 MinMC= 7 - NShCPU= 228377 NBCPU= 4915 AvBCPU= 46.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 182535 NShNF= 182535 NShFF= 0 MinMC= 7 - NShCPU= 182535 NBCPU= 4284 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 184029 NShNF= 184029 NShFF= 0 MinMC= 7 - NShCPU= 184029 NBCPU= 3985 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 200291 NShNF= 200291 NShFF= 0 MinMC= 7 - NShCPU= 200291 NBCPU= 5666 AvBCPU= 35.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 159793 NShNF= 159793 NShFF= 0 MinMC= 7 - NShCPU= 159793 NBCPU= 3997 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 188244 NShNF= 188244 NShFF= 0 MinMC= 7 - NShCPU= 188244 NBCPU= 4250 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 198748 NShNF= 198748 NShFF= 0 MinMC= 7 - NShCPU= 198748 NBCPU= 4528 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 174671 NShNF= 174671 NShFF= 0 MinMC= 7 - NShCPU= 174671 NBCPU= 3800 AvBCPU= 46.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 194299 NShNF= 194299 NShFF= 0 MinMC= 7 - NShCPU= 194299 NBCPU= 4688 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 187916 NShNF= 187916 NShFF= 0 MinMC= 7 - NShCPU= 187916 NBCPU= 4408 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 202484 NShNF= 202484 NShFF= 0 MinMC= 7 - NShCPU= 202484 NBCPU= 4878 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 288063 NShNF= 288063 NShFF= 0 MinMC= 7 - NShCPU= 288063 NBCPU= 6606 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 176771 NShNF= 176771 NShFF= 0 MinMC= 7 - NShCPU= 176771 NBCPU= 4535 AvBCPU= 39.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 166087 NShNF= 166087 NShFF= 0 MinMC= 7 - NShCPU= 166087 NBCPU= 4003 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 187123 NShNF= 187123 NShFF= 0 MinMC= 7 - NShCPU= 187123 NBCPU= 4141 AvBCPU= 45.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 211820 NShNF= 211820 NShFF= 0 MinMC= 7 - NShCPU= 211820 NBCPU= 4833 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 192259 NShNF= 192259 NShFF= 0 MinMC= 7 - NShCPU= 192259 NBCPU= 4474 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5595137 LenVP= 33473174 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 19 9612 of 10780 points in 9 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11678 of 13226 points in 13 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10911 of 11828 points in 9 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10911 of 12326 points in 13 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11857 of 13254 points in 14 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11008 of 12376 points in 13 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 9840 of 10732 points in 11 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9495 of 10100 points in 11 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10278 of 10704 points in 9 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11131 of 11786 points in 10 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 12265 of 13562 points in 11 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 11899 of 13042 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11808 of 12938 points in 12 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11535 of 13112 points in 13 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10637 of 11308 points in 10 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10128 of 10662 points in 11 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 13067 of 15424 points in 16 batches and 94 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11271 of 11694 points in 8 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 12754 of 13970 points in 13 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 13362 of 14834 points in 13 batches and 88 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -3.462455849995D-01 Y= 6.810175131818D-01 Z= 4.668825840299D-01 - I= 1 X= 8.063155122064D-04 Y= -7.911765962811D-04 Z= -7.073195725100D-04 - I= 2 X= -4.514681300973D-04 Y= 6.894536483060D-04 Z= 4.130111929868D-04 - I= 3 X= 9.734440800191D-05 Y= -1.778715355858D-04 Z= -3.272706764923D-05 - I= 4 X= 1.960191862875D-04 Y= -5.406186944854D-04 Z= -3.854942492527D-04 - I= 5 X= -1.127517733845D-05 Y= 8.175927628595D-05 Z= 2.818747282185D-05 - I= 6 X= 5.363846071149D-05 Y= 1.597134509193D-04 Z= 3.570251877805D-06 - I= 7 X= 1.246927519283D-05 Y= 1.975083458439D-05 Z= 4.134221977647D-06 - I= 8 X= -1.614459954848D-04 Y= 5.591820331941D-05 Z= -1.492847227325D-04 - I= 9 X= 1.273628464693D-05 Y= 6.229353242126D-07 Z= 1.000273057987D-04 - I= 10 X= -1.474287892376D-04 Y= -5.808318673219D-04 Z= 3.240724742781D-05 - I= 11 X= -4.069050348958D-04 Y= 1.083280344993D-03 Z= 6.934879192806D-04 - Leave Link 703 at Thu May 23 13:40:40 2019, MaxMem= 671088640 cpu: 88.1 elap: 4.4 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-3.46245585D-01 6.81017513D-01 4.66882584D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000806316 -0.000791177 -0.000707320 - 2 8 -0.000451468 0.000689454 0.000413011 - 3 6 0.000097344 -0.000177872 -0.000032727 - 4 6 0.000196019 -0.000540619 -0.000385494 - 5 1 -0.000011275 0.000081759 0.000028187 - 6 1 0.000053638 0.000159713 0.000003570 - 7 1 0.000012469 0.000019751 0.000004134 - 8 1 -0.000161446 0.000055918 -0.000149285 - 9 1 0.000012736 0.000000623 0.000100027 - 10 1 -0.000147429 -0.000580832 0.000032407 - 11 1 -0.000406905 0.001083280 0.000693488 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001083280 RMS 0.000405492 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000744106 -0.000661643 -0.000885969 - 2 8 -0.000406423 0.000364385 0.000742827 - 3 6 0.000088931 -0.000019809 -0.000184077 - 4 6 0.000158310 -0.000340845 -0.000581430 - 5 1 -0.000006898 0.000020868 0.000084399 - 6 1 0.000059848 -0.000013436 0.000156958 - 7 1 0.000013386 0.000001783 0.000019501 - 8 1 -0.000165446 -0.000147389 0.000048800 - 9 1 0.000017041 0.000098956 0.000009234 - 10 1 -0.000168138 0.000092150 -0.000568673 - 11 1 -0.000334717 0.000604980 0.001158429 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001158429 RMS 0.000405492 - Final forces over variables, Energy=-2.30711204D+02: - 1.46386738D-04 1.93171113D-04 1.12445312D-03-1.97238766D-04 - -2.56489942D-05-5.11928023D-05-5.93586497D-06 6.93565962D-05 - 4.73114624D-05-3.43352532D-05 6.44900056D-04-7.21286645D-04 - 4.84389541D-04-6.67306067D-05-1.31283939D-04 1.07081179D-05 - 1.07936553D-04 3.62319851D-05 5.51283131D-05 3.15862139D-05 - 1.01663719D-04-4.59752030D-04-2.04868131D-05 2.70562498D-04 - 9.72337260D-05-8.31532985D-04-1.59734682D-04-1.51175247D-04 - 1.07724247D-04 8.38908948D-06-5.48838109D-05 6.63212200D-05 - 5.74494412D-06-5.75279563D-05 6.36770747D-05 1.64982452D-05 - -4.67746552D-05 7.44303757D-05 1.45005930D-04 8.01155253D-05 - 2.46012387D-04 - Leave Link 716 at Thu May 23 13:40:40 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000990305 RMS 0.000314680 - Search for a saddle point. - Step number 6 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 5 6 - ITU= 0 0 0 0 0 0 - Eigenvalues --- -0.00349 -0.00000 0.00037 0.00178 0.00275 - Eigenvalues --- 0.00808 0.02113 0.03112 0.03941 0.04503 - Eigenvalues --- 0.04549 0.09045 0.10671 0.11372 0.11606 - Eigenvalues --- 0.11965 0.16129 0.16437 0.29606 0.33708 - Eigenvalues --- 0.33910 0.34259 0.34898 0.35140 0.36543 - Eigenvalues --- 0.48151 0.52309 - Eigenvectors required to have negative eigenvalues: - D1 A3 A16 R3 D2 - 1 -0.49437 -0.44440 -0.36985 0.32232 0.27762 - A2 D13 D15 D14 A1 - 1 -0.24187 0.23067 0.22998 0.22285 0.16054 - Eigenvalue 2 is -1.88D-06 should be greater than 0.000000 Eigenvector: - D2 D3 D15 D14 D13 - 1 -0.57415 -0.56091 0.34164 0.33557 0.33348 - A3 D1 A12 A1 D4 - 1 0.11327 0.04072 -0.01305 -0.00963 0.00753 - RFO step: Lambda0=2.244498162D-04 Lambda=-9.92500428D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.358 - Iteration 1 RMS(Cart)= 0.07576343 RMS(Int)= 0.01218609 - Iteration 2 RMS(Cart)= 0.01426406 RMS(Int)= 0.00157066 - Iteration 3 RMS(Cart)= 0.00090646 RMS(Int)= 0.00113578 - Iteration 4 RMS(Cart)= 0.00000997 RMS(Int)= 0.00113575 - Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00113575 - ITry= 1 IFail=0 DXMaxC= 2.01D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47252 0.00045 0.00000 -0.00001 -0.00001 2.47251 - R2 1.83691 0.00019 0.00000 0.00014 0.00014 1.83705 - R3 4.79950 0.00061 0.00000 0.05147 0.05147 4.85096 - R4 2.87929 -0.00015 0.00000 -0.00048 -0.00048 2.87881 - R5 2.05960 -0.00001 0.00000 0.00014 0.00014 2.05974 - R6 2.06012 -0.00009 0.00000 -0.00032 -0.00032 2.05980 - R7 2.05927 -0.00000 0.00000 0.00017 0.00017 2.05944 - R8 2.06008 0.00012 0.00000 -0.00031 -0.00031 2.05977 - R9 2.05891 0.00002 0.00000 0.00030 0.00030 2.05921 - R10 2.05621 0.00005 0.00000 0.00029 0.00029 2.05650 - A1 1.84113 0.00097 0.00000 -0.00963 -0.01459 1.82654 - A2 1.41312 -0.00099 0.00000 -0.03044 -0.03547 1.37765 - A3 2.65276 0.00033 0.00000 0.26055 0.25911 2.91187 - A4 1.94676 -0.00005 0.00000 0.00015 0.00015 1.94691 - A5 1.93796 -0.00018 0.00000 -0.00189 -0.00189 1.93607 - A6 1.94093 0.00000 0.00000 0.00041 0.00041 1.94134 - A7 1.87998 0.00013 0.00000 0.00122 0.00122 1.88121 - A8 1.87908 0.00003 0.00000 -0.00038 -0.00038 1.87870 - A9 1.87603 0.00008 0.00000 0.00058 0.00058 1.87661 - A10 1.93937 -0.00007 0.00000 0.00063 0.00063 1.94000 - A11 1.94317 0.00013 0.00000 -0.00032 -0.00032 1.94285 - A12 1.93684 -0.00027 0.00000 0.00090 0.00090 1.93774 - A13 1.87917 -0.00003 0.00000 0.00137 0.00137 1.88054 - A14 1.87194 0.00026 0.00000 -0.00277 -0.00277 1.86917 - A15 1.89062 -0.00001 0.00000 0.00010 0.00010 1.89071 - A16 2.20037 -0.00099 0.00000 -0.13542 -0.13542 2.06495 - D1 1.74571 -0.00009 0.00000 0.07357 0.07445 1.82017 - D2 -2.39262 -0.00020 0.00000 -0.04866 -0.04889 -2.44151 - D3 -0.54125 0.00013 0.00000 -0.02960 -0.02938 -0.57063 - D4 1.03076 -0.00002 0.00000 0.00345 0.00345 1.03421 - D5 -1.06381 -0.00003 0.00000 0.00150 0.00150 -1.06231 - D6 3.11201 0.00009 0.00000 0.00097 0.00097 3.11298 - D7 -1.06631 -0.00003 0.00000 0.00308 0.00308 -1.06323 - D8 3.12231 -0.00004 0.00000 0.00113 0.00113 3.12344 - D9 1.01494 0.00008 0.00000 0.00061 0.00061 1.01554 - D10 3.12870 -0.00002 0.00000 0.00334 0.00334 3.13204 - D11 1.03413 -0.00002 0.00000 0.00139 0.00139 1.03553 - D12 -1.07324 0.00009 0.00000 0.00087 0.00087 -1.07237 - D13 -1.14256 0.00018 0.00000 0.00779 0.00779 -1.13477 - D14 0.97870 0.00010 0.00000 0.00733 0.00733 0.98603 - D15 3.00248 0.00020 0.00000 0.00755 0.00755 3.01003 - Item Value Threshold Converged? - Maximum Force 0.000990 0.000450 NO - RMS Force 0.000315 0.000300 NO - Maximum Displacement 0.200858 0.001800 NO - RMS Displacement 0.082188 0.001200 NO - Predicted change in Energy=-2.701831D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:40:40 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.411251 -0.242722 -0.642713 - 2 8 0 2.089217 -0.121655 0.469762 - 3 6 0 -2.102424 0.130435 -0.387265 - 4 6 0 -1.411128 -0.217619 0.924875 - 5 1 0 -3.037914 -0.416546 -0.504305 - 6 1 0 -1.466370 -0.111771 -1.238658 - 7 1 0 -2.332765 1.194223 -0.441914 - 8 1 0 -1.189979 -1.283385 0.982334 - 9 1 0 -2.034318 0.038933 1.781164 - 10 1 0 2.032484 -0.656536 -1.265490 - 11 1 0 -0.464673 0.311070 1.019757 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308395 0.000000 - 3 C 3.542657 4.285780 0.000000 - 4 C 3.228589 3.531112 1.523399 0.000000 - 5 H 4.454710 5.227164 1.089967 2.174525 0.000000 - 6 H 2.941599 3.944743 1.089999 2.166825 1.761225 - 7 H 4.015319 4.702831 1.089811 2.170444 1.759462 - 8 H 3.238852 3.516458 2.169619 1.089984 2.525147 - 9 H 4.222139 4.330024 2.171428 1.089687 2.537328 - 10 H 0.972123 1.816705 4.299775 4.104729 5.132828 - 11 H 2.567019 2.648038 2.166696 1.088251 3.077947 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758141 0.000000 - 8 H 2.526238 3.077822 0.000000 - 9 H 3.076460 2.523062 1.760558 0.000000 - 10 H 3.541111 4.812378 3.978683 5.128807 0.000000 - 11 H 2.506518 2.531049 1.752072 1.765668 3.520570 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 5.04D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.499061 0.614737 0.077607 - 2 8 0 -2.103360 -0.522765 -0.152195 - 3 6 0 2.038599 0.577240 -0.106716 - 4 6 0 1.407207 -0.790892 0.117569 - 5 1 0 2.934596 0.708954 0.499805 - 6 1 0 1.341725 1.374681 0.151263 - 7 1 0 2.322747 0.714532 -1.149835 - 8 1 0 1.132279 -0.930610 1.163016 - 9 1 0 2.092323 -1.592968 -0.155757 - 10 1 0 -2.177128 1.173886 0.493058 - 11 1 0 0.497994 -0.902339 -0.469970 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.5710521 2.4040992 2.1372708 - Leave Link 202 at Thu May 23 13:40:40 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.3001581634 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:40:40 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.18D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:40:41 2019, MaxMem= 671088640 cpu: 5.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:40:41 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999984 0.003867 0.001288 -0.003889 Ang= 0.65 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652483312305 - Leave Link 401 at Thu May 23 13:40:41 2019, MaxMem= 671088640 cpu: 11.4 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.700442859275 - DIIS: error= 7.47D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.700442859275 IErMin= 1 ErrMin= 7.47D-03 - ErrMax= 7.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-02 BMatP= 3.10D-02 - IDIUse=3 WtCom= 9.25D-01 WtEn= 7.47D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.015 Goal= None Shift= 0.000 - Gap= 0.981 Goal= None Shift= 0.000 - GapD= 0.981 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.01D-04 MaxDP=1.76D-02 OVMax= 3.23D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.709581666119 Delta-E= -0.009138806844 Rises=F Damp=F - DIIS: error= 1.50D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.709581666119 IErMin= 2 ErrMin= 1.50D-03 - ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 3.10D-02 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 - Coeff-Com: -0.119D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.117D+00 0.112D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.22D-04 MaxDP=6.02D-03 DE=-9.14D-03 OVMax= 2.46D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.710314947716 Delta-E= -0.000733281597 Rises=F Damp=F - DIIS: error= 8.22D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.710314947716 IErMin= 3 ErrMin= 8.22D-04 - ErrMax= 8.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-04 BMatP= 1.11D-03 - IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03 - Coeff-Com: -0.516D-01 0.327D+00 0.724D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.512D-01 0.325D+00 0.727D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=4.92D-05 MaxDP=1.92D-03 DE=-7.33D-04 OVMax= 1.46D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.710512609434 Delta-E= -0.000197661718 Rises=F Damp=F - DIIS: error= 7.44D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.710512609434 IErMin= 4 ErrMin= 7.44D-04 - ErrMax= 7.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 3.04D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.44D-03 - Coeff-Com: 0.212D-02-0.883D-01 0.364D+00 0.722D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.211D-02-0.876D-01 0.361D+00 0.724D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=4.70D-05 MaxDP=2.61D-03 DE=-1.98D-04 OVMax= 1.55D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.710690458869 Delta-E= -0.000177849435 Rises=F Damp=F - DIIS: error= 6.76D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.710690458869 IErMin= 5 ErrMin= 6.76D-04 - ErrMax= 6.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-05 BMatP= 1.65D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.76D-03 - Coeff-Com: 0.139D-01-0.127D+00-0.288D-01 0.310D+00 0.832D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.138D-01-0.126D+00-0.286D-01 0.308D+00 0.833D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.92D-05 MaxDP=2.38D-03 DE=-1.78D-04 OVMax= 1.71D-02 - - Cycle 6 Pass 0 IDiag 1: - E= -230.710850694676 Delta-E= -0.000160235807 Rises=F Damp=F - DIIS: error= 6.07D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.710850694676 IErMin= 6 ErrMin= 6.07D-04 - ErrMax= 6.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-05 BMatP= 7.80D-05 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.07D-03 - Coeff-Com: -0.630D-02 0.135D+00-0.392D+00-0.954D+00-0.210D+00 0.243D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.627D-02 0.134D+00-0.390D+00-0.948D+00-0.209D+00 0.242D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.48D-04 MaxDP=7.57D-03 DE=-1.60D-04 OVMax= 5.17D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711198849873 Delta-E= -0.000348155197 Rises=F Damp=F - DIIS: error= 3.65D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711198849873 IErMin= 7 ErrMin= 3.65D-04 - ErrMax= 3.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 5.05D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.65D-03 - Coeff-Com: -0.106D-01 0.105D+00 0.173D-01-0.216D+00-0.505D+00 0.339D-02 - Coeff-Com: 0.161D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.105D-01 0.105D+00 0.173D-01-0.215D+00-0.503D+00 0.338D-02 - Coeff: 0.160D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.20D-04 MaxDP=5.75D-03 DE=-3.48D-04 OVMax= 4.19D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711336083508 Delta-E= -0.000137233635 Rises=F Damp=F - DIIS: error= 1.34D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711336083508 IErMin= 8 ErrMin= 1.34D-04 - ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-06 BMatP= 1.73D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 - Coeff-Com: 0.375D-02-0.614D-01 0.908D-01 0.340D+00 0.182D+00-0.695D+00 - Coeff-Com: -0.356D+00 0.150D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.375D-02-0.613D-01 0.906D-01 0.340D+00 0.181D+00-0.694D+00 - Coeff: -0.356D+00 0.150D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.26D-05 MaxDP=1.94D-03 DE=-1.37D-04 OVMax= 1.49D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711354150663 Delta-E= -0.000018067155 Rises=F Damp=F - DIIS: error= 4.50D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711354150663 IErMin= 9 ErrMin= 4.50D-05 - ErrMax= 4.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-07 BMatP= 4.02D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.142D-02-0.174D-01 0.956D-02 0.281D-01 0.831D-01-0.934D-01 - Coeff-Com: -0.225D+00 0.219D+00 0.995D+00 - Coeff: 0.142D-02-0.174D-01 0.956D-02 0.281D-01 0.831D-01-0.934D-01 - Coeff: -0.225D+00 0.219D+00 0.995D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.93D-05 MaxDP=8.67D-04 DE=-1.81D-05 OVMax= 6.74D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711356361046 Delta-E= -0.000002210382 Rises=F Damp=F - DIIS: error= 1.15D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711356361046 IErMin=10 ErrMin= 1.15D-05 - ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-08 BMatP= 5.85D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.121D-03 0.296D-02-0.627D-02-0.298D-01 0.263D-02 0.447D-01 - Coeff-Com: -0.361D-02-0.117D+00 0.237D+00 0.869D+00 - Coeff: -0.121D-03 0.296D-02-0.627D-02-0.298D-01 0.263D-02 0.447D-01 - Coeff: -0.361D-02-0.117D+00 0.237D+00 0.869D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.73D-06 MaxDP=7.46D-05 DE=-2.21D-06 OVMax= 5.52D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 11 Pass 1 IDiag 1: - E= -230.711399676047 Delta-E= -0.000043315002 Rises=F Damp=F - DIIS: error= 1.78D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711399676047 IErMin= 1 ErrMin= 1.78D-05 - ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-07 BMatP= 6.80D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.73D-06 MaxDP=7.46D-05 DE=-4.33D-05 OVMax= 8.49D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711399805943 Delta-E= -0.000000129896 Rises=F Damp=F - DIIS: error= 4.87D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711399805943 IErMin= 2 ErrMin= 4.87D-06 - ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 6.80D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.612D-01 0.106D+01 - Coeff: -0.612D-01 0.106D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.30D-07 MaxDP=1.55D-05 DE=-1.30D-07 OVMax= 5.78D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711399813135 Delta-E= -0.000000007192 Rises=F Damp=F - DIIS: error= 3.29D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711399813135 IErMin= 3 ErrMin= 3.29D-06 - ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-09 BMatP= 1.18D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.343D-01 0.413D+00 0.622D+00 - Coeff: -0.343D-01 0.413D+00 0.622D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.47D-07 MaxDP=6.33D-06 DE=-7.19D-09 OVMax= 2.43D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711399815045 Delta-E= -0.000000001910 Rises=F Damp=F - DIIS: error= 2.99D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711399815045 IErMin= 4 ErrMin= 2.99D-06 - ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 6.19D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.618D-02-0.196D+00 0.264D+00 0.925D+00 - Coeff: 0.618D-02-0.196D+00 0.264D+00 0.925D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.58D-07 MaxDP=7.68D-06 DE=-1.91D-09 OVMax= 3.88D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711399816717 Delta-E= -0.000000001672 Rises=F Damp=F - DIIS: error= 1.41D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711399816717 IErMin= 5 ErrMin= 1.41D-06 - ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-10 BMatP= 1.76D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.910D-02-0.154D+00-0.922D-01 0.414D+00 0.823D+00 - Coeff: 0.910D-02-0.154D+00-0.922D-01 0.414D+00 0.823D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.10D-07 MaxDP=4.48D-06 DE=-1.67D-09 OVMax= 3.26D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711399817533 Delta-E= -0.000000000815 Rises=F Damp=F - DIIS: error= 1.15D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711399817533 IErMin= 6 ErrMin= 1.15D-06 - ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 7.93D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.150D-02 0.580D-01-0.165D+00-0.232D+00 0.104D+00 0.124D+01 - Coeff: -0.150D-02 0.580D-01-0.165D+00-0.232D+00 0.104D+00 0.124D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.31D-07 MaxDP=5.85D-06 DE=-8.15D-10 OVMax= 4.36D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711399818230 Delta-E= -0.000000000697 Rises=F Damp=F - DIIS: error= 8.95D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711399818230 IErMin= 7 ErrMin= 8.95D-07 - ErrMax= 8.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 2.40D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.244D-02 0.399D-01 0.459D-01-0.913D-01-0.295D+00-0.158D+00 - Coeff-Com: 0.146D+01 - Coeff: -0.244D-02 0.399D-01 0.459D-01-0.913D-01-0.295D+00-0.158D+00 - Coeff: 0.146D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.26D-07 MaxDP=5.63D-06 DE=-6.97D-10 OVMax= 4.37D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711399818723 Delta-E= -0.000000000493 Rises=F Damp=F - DIIS: error= 6.68D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711399818723 IErMin= 8 ErrMin= 6.68D-07 - ErrMax= 6.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-11 BMatP= 1.14D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.206D-02-0.642D-01 0.130D+00 0.198D+00 0.952D-01-0.956D+00 - Coeff-Com: -0.701D+00 0.230D+01 - Coeff: 0.206D-02-0.642D-01 0.130D+00 0.198D+00 0.952D-01-0.956D+00 - Coeff: -0.701D+00 0.230D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.98D-07 MaxDP=8.72D-06 DE=-4.93D-10 OVMax= 6.93D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711399819206 Delta-E= -0.000000000484 Rises=F Damp=F - DIIS: error= 3.17D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711399819206 IErMin= 9 ErrMin= 3.17D-07 - ErrMax= 3.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 6.41D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.668D-03-0.562D-02-0.335D-01-0.245D-01 0.146D+00 0.216D+00 - Coeff-Com: -0.447D+00-0.512D+00 0.166D+01 - Coeff: 0.668D-03-0.562D-02-0.335D-01-0.245D-01 0.146D+00 0.216D+00 - Coeff: -0.447D+00-0.512D+00 0.166D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.20D-07 MaxDP=5.59D-06 DE=-4.84D-10 OVMax= 4.20D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711399819329 Delta-E= -0.000000000123 Rises=F Damp=F - DIIS: error= 9.47D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711399819329 IErMin=10 ErrMin= 9.47D-08 - ErrMax= 9.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-12 BMatP= 1.83D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.494D-03 0.166D-01-0.336D-01-0.681D-01 0.635D-02 0.263D+00 - Coeff-Com: 0.137D+00-0.650D+00 0.183D+00 0.115D+01 - Coeff: -0.494D-03 0.166D-01-0.336D-01-0.681D-01 0.635D-02 0.263D+00 - Coeff: 0.137D+00-0.650D+00 0.183D+00 0.115D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.75D-08 MaxDP=1.87D-06 DE=-1.23D-10 OVMax= 1.30D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711399819339 Delta-E= -0.000000000010 Rises=F Damp=F - DIIS: error= 2.91D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711399819339 IErMin=11 ErrMin= 2.91D-08 - ErrMax= 2.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-13 BMatP= 3.45D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.256D-03 0.568D-02-0.313D-02-0.186D-01-0.168D-01 0.398D-01 - Coeff-Com: 0.103D+00-0.934D-01-0.214D+00 0.306D+00 0.892D+00 - Coeff: -0.256D-03 0.568D-02-0.313D-02-0.186D-01-0.168D-01 0.398D-01 - Coeff: 0.103D+00-0.934D-01-0.214D+00 0.306D+00 0.892D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.90D-09 MaxDP=3.77D-07 DE=-1.02D-11 OVMax= 2.28D-06 - - SCF Done: E(UM062X) = -230.711399819 A.U. after 21 cycles - NFock= 21 Conv=0.69D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295063800121D+02 PE=-7.797083489799D+02 EE= 2.001904109852D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 13:41:32 2019, MaxMem= 671088640 cpu: 698.0 elap: 50.7 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.90D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670712204 working-precision words and 3237 shell-pairs - IPart= 0 NShTot= 3237 NBatch= 62 AvBLen= 52.2 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462348 working-precision words and 3369 shell-pairs - PRISM was handed 33462348 working-precision words and 3369 shell-pairs - PRISM was handed 33462348 working-precision words and 3369 shell-pairs - PRISM was handed 33462348 working-precision words and 3369 shell-pairs - PRISM was handed 33462348 working-precision words and 3369 shell-pairs - PRISM was handed 33462348 working-precision words and 3369 shell-pairs - PRISM was handed 33462348 working-precision words and 3369 shell-pairs - PRISM was handed 33462348 working-precision words and 3369 shell-pairs - PRISM was handed 33462348 working-precision words and 3369 shell-pairs - PRISM was handed 33462348 working-precision words and 3369 shell-pairs - PRISM was handed 33462348 working-precision words and 3369 shell-pairs - PRISM was handed 33462348 working-precision words and 3369 shell-pairs - PRISM was handed 33462348 working-precision words and 3369 shell-pairs - PRISM was handed 33462348 working-precision words and 3369 shell-pairs - PRISM was handed 33462348 working-precision words and 3369 shell-pairs - PRISM was handed 33462348 working-precision words and 3369 shell-pairs - PRISM was handed 33462348 working-precision words and 3369 shell-pairs - PRISM was handed 33462348 working-precision words and 3369 shell-pairs - PRISM was handed 33462348 working-precision words and 3369 shell-pairs - PRISM was handed 33462348 working-precision words and 3369 shell-pairs - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 15 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 12 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 0 NShTot= 206 NBatch= 61 AvBLen= 3.4 - IPart= 1 NShTot= 201 NBatch= 57 AvBLen= 3.5 - IPart= 6 NShTot= 176 NBatch= 33 AvBLen= 5.3 - IPart= 4 NShTot= 180 NBatch= 36 AvBLen= 5.0 - IPart= 11 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 10 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 5 NShTot= 178 NBatch= 35 AvBLen= 5.1 - IPart= 9 NShTot= 167 NBatch= 28 AvBLen= 6.0 - IPart= 7 NShTot= 170 NBatch= 28 AvBLen= 6.1 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 2 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 19 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 8 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 3 NShTot= 189 NBatch= 45 AvBLen= 4.2 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 16. - PRISM was handed 33476654 working-precision words and 3088 shell-pairs - PRISM was handed 33476654 working-precision words and 3088 shell-pairs - PRISM was handed 33476654 working-precision words and 3088 shell-pairs - PRISM was handed 33476654 working-precision words and 3088 shell-pairs - PRISM was handed 33476654 working-precision words and 3088 shell-pairs - PRISM was handed 33476654 working-precision words and 3088 shell-pairs - PRISM was handed 33476654 working-precision words and 3088 shell-pairs - PRISM was handed 33476654 working-precision words and 3088 shell-pairs - PRISM was handed 33476654 working-precision words and 3088 shell-pairs - PRISM was handed 33476654 working-precision words and 3088 shell-pairs - PRISM was handed 33476654 working-precision words and 3088 shell-pairs - PRISM was handed 33476654 working-precision words and 3088 shell-pairs - PRISM was handed 33476654 working-precision words and 3088 shell-pairs - PRISM was handed 33476654 working-precision words and 3088 shell-pairs - PRISM was handed 33476654 working-precision words and 3088 shell-pairs - PRISM was handed 33476654 working-precision words and 3088 shell-pairs - PRISM was handed 33476654 working-precision words and 3088 shell-pairs - PRISM was handed 33476654 working-precision words and 3088 shell-pairs - PRISM was handed 33476654 working-precision words and 3088 shell-pairs - PRISM was handed 33476654 working-precision words and 3088 shell-pairs - IPart= 15 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 4 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 5 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 17 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 8 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 9 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 12 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 16 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 0 NShTot= 2079 NBatch= 189 AvBLen= 11.0 - IPart= 14 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 1 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 19 NShTot= 1485 NBatch= 135 AvBLen= 11.0 - IPart= 13 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 3 NShTot= 1881 NBatch= 171 AvBLen= 11.0 - IPart= 2 NShTot= 1914 NBatch= 174 AvBLen= 11.0 - IPart= 11 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 10 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 18 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - PrSmSu: NxtVal= 321. - Force l701 out - I= 0 X= -4.250407126739D-01 Y= 7.179710490859D-01 Z= 3.534526583310D-01 - I= 1 X= 3.730364891210D+00 Y= 7.301508570641D+00 Z= 3.355419813959D-01 - I= 2 X= -7.372913319293D+00 Y= -9.430058217323D+00 Z= -2.100280670367D+00 - I= 3 X= 2.765007504377D+00 Y= 1.882951099987D+00 Z= -3.229896095275D-01 - I= 4 X= 1.997043555074D+00 Y= -2.544544034441D+00 Z= 4.186514091210D-01 - I= 5 X= 2.468093702720D+00 Y= 6.323333325330D-01 Z= 1.409283185442D+00 - I= 6 X= -1.214648155443D+00 Y= 2.422149018052D+00 Z= 6.163588982064D-01 - I= 7 X= 1.044070988780D+00 Y= 6.522108883323D-01 Z= -2.636508547590D+00 - I= 8 X= -5.598206142791D-01 Y= -7.450818715845D-01 Z= 2.755321379142D+00 - I= 9 X= 1.786277371768D+00 Y= -2.365640632496D+00 Z= -6.525361926423D-01 - I= 10 X= -2.608200571940D+00 Y= 2.922699847831D+00 Z= 1.708077887775D+00 - I= 11 X= -2.035275352974D+00 Y= -7.285280015305D-01 Z= -1.530919720956D+00 - Leave Link 701 at Thu May 23 13:41:32 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:41:33 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670734778 working-precision words and 3236 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5237466 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472632 working-precision words and 3236 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472632 working-precision words and 3236 shell-pairs - PrismC was handed 33472632 working-precision words and 3236 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472632 working-precision words and 3236 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472632 working-precision words and 3236 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472632 working-precision words and 3236 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472632 working-precision words and 3236 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472632 working-precision words and 3236 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472632 working-precision words and 3236 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472632 working-precision words and 3236 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472632 working-precision words and 3236 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472632 working-precision words and 3236 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472632 working-precision words and 3236 shell-pairs - PrismC was handed 33472632 working-precision words and 3236 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472632 working-precision words and 3236 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472632 working-precision words and 3236 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472632 working-precision words and 3236 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472632 working-precision words and 3236 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472632 working-precision words and 3236 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472632 working-precision words and 3236 shell-pairs - IPart= 11 NShTot= 198313 NShNF= 198313 NShFF= 0 MinMC= 7 - NShCPU= 198313 NBCPU= 4509 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 199104 NShNF= 199104 NShFF= 0 MinMC= 7 - NShCPU= 199104 NBCPU= 4825 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 357143 NShNF= 357143 NShFF= 0 MinMC= 7 - NShCPU= 357143 NBCPU= 7575 AvBCPU= 47.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 167478 NShNF= 167478 NShFF= 0 MinMC= 7 - NShCPU= 167478 NBCPU= 3923 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 198854 NShNF= 198854 NShFF= 0 MinMC= 7 - NShCPU= 198854 NBCPU= 4716 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 195645 NShNF= 195645 NShFF= 0 MinMC= 7 - NShCPU= 195645 NBCPU= 4607 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 372951 NShNF= 372951 NShFF= 0 MinMC= 7 - NShCPU= 372951 NBCPU= 7943 AvBCPU= 47.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 177946 NShNF= 177946 NShFF= 0 MinMC= 7 - NShCPU= 177946 NBCPU= 4284 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 197525 NShNF= 197525 NShFF= 0 MinMC= 7 - NShCPU= 197525 NBCPU= 5007 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 183305 NShNF= 183305 NShFF= 0 MinMC= 7 - NShCPU= 183305 NBCPU= 4019 AvBCPU= 45.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 171388 NShNF= 171388 NShFF= 0 MinMC= 7 - NShCPU= 171388 NBCPU= 3996 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 164436 NShNF= 164436 NShFF= 0 MinMC= 7 - NShCPU= 164436 NBCPU= 4016 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 200447 NShNF= 200447 NShFF= 0 MinMC= 7 - NShCPU= 200447 NBCPU= 4976 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 181832 NShNF= 181832 NShFF= 0 MinMC= 7 - NShCPU= 181832 NBCPU= 4543 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 212949 NShNF= 212949 NShFF= 0 MinMC= 7 - NShCPU= 212949 NBCPU= 4832 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 184431 NShNF= 184431 NShFF= 0 MinMC= 7 - NShCPU= 184431 NBCPU= 4394 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 202893 NShNF= 202893 NShFF= 0 MinMC= 7 - NShCPU= 202893 NBCPU= 4574 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 176285 NShNF= 176285 NShFF= 0 MinMC= 7 - NShCPU= 176285 NBCPU= 4009 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 195553 NShNF= 195553 NShFF= 0 MinMC= 7 - NShCPU= 195553 NBCPU= 4745 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 175664 NShNF= 175664 NShFF= 0 MinMC= 7 - NShCPU= 175664 NBCPU= 4217 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5640193 LenVP= 33472633 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 13 8840 of 9530 points in 9 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11236 of 13548 points in 15 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 9132 of 10774 points in 12 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 8834 of 10148 points in 10 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9780 of 10676 points in 11 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 9584 of 10332 points in 9 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11639 of 12678 points in 11 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 9369 of 10156 points in 10 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 19564 of 21290 points in 19 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10310 of 10908 points in 10 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 12067 of 13548 points in 12 batches and 87 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9812 of 10430 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11345 of 12382 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 18606 of 19962 points in 17 batches and 90 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 9469 of 9826 points in 9 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10490 of 11112 points in 9 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10318 of 11048 points in 11 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 12633 of 15444 points in 15 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11052 of 11982 points in 11 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11305 of 11884 points in 10 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -4.250407126739D-01 Y= 7.179710490859D-01 Z= 3.534526583310D-01 - I= 1 X= 2.767171019149D-03 Y= -8.583116028538D-04 Z= -1.160236780058D-03 - I= 2 X= -1.031027431757D-03 Y= 2.226172098268D-03 Z= 1.123043820241D-03 - I= 3 X= 8.449830167034D-05 Y= -2.852367503159D-04 Z= -7.048734331805D-05 - I= 4 X= 2.450202190227D-04 Y= -4.333250134612D-04 Z= -2.388803612259D-04 - I= 5 X= 1.569927011502D-06 Y= 8.967849901864D-05 Z= 3.017102435821D-05 - I= 6 X= -2.804512184262D-05 Y= 1.593840624596D-04 Z= -1.289216826461D-05 - I= 7 X= -1.206744793647D-05 Y= 5.562222577826D-05 Z= 1.264585816285D-05 - I= 8 X= -2.106010670802D-04 Y= -1.602306387871D-05 Z= -2.245790851414D-04 - I= 9 X= 6.741294594481D-05 Y= 1.413121646987D-05 Z= 5.219825680747D-05 - I= 10 X= -1.567140485458D-03 Y= -1.871441081383D-03 Z= -1.530668473040D-04 - I= 11 X= -3.167908587081D-04 Y= 9.193494098837D-04 Z= 6.420836256946D-04 - Leave Link 703 at Thu May 23 13:41:37 2019, MaxMem= 671088640 cpu: 95.9 elap: 4.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-4.25040713D-01 7.17971049D-01 3.53452658D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002767171 -0.000858312 -0.001160237 - 2 8 -0.001031027 0.002226172 0.001123044 - 3 6 0.000084498 -0.000285237 -0.000070487 - 4 6 0.000245020 -0.000433325 -0.000238880 - 5 1 0.000001570 0.000089678 0.000030171 - 6 1 -0.000028045 0.000159384 -0.000012892 - 7 1 -0.000012067 0.000055622 0.000012646 - 8 1 -0.000210601 -0.000016023 -0.000224579 - 9 1 0.000067413 0.000014131 0.000052198 - 10 1 -0.001567140 -0.001871441 -0.000153067 - 11 1 -0.000316791 0.000919349 0.000642084 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002767171 RMS 0.000868632 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002644171 -0.001249496 -0.001089588 - 2 8 -0.000840814 0.001027913 0.002348726 - 3 6 0.000064530 -0.000055983 -0.000293548 - 4 6 0.000206680 -0.000222695 -0.000461042 - 5 1 0.000008222 0.000024055 0.000091152 - 6 1 -0.000019976 -0.000021846 0.000159624 - 7 1 -0.000008251 0.000009582 0.000056916 - 8 1 -0.000223817 -0.000211271 -0.000017783 - 9 1 0.000070996 0.000047416 0.000013424 - 10 1 -0.001673482 0.000056094 -0.001782683 - 11 1 -0.000228257 0.000596230 0.000974802 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002644171 RMS 0.000868632 - Final forces over variables, Energy=-2.30711400D+02: - 4.53143061D-04 1.93811447D-04 6.06264546D-04-1.47245976D-04 - -8.97895334D-06-9.33985277D-05-9.59216569D-07 1.20808977D-04 - 2.41167540D-05 5.20472810D-05 9.68524714D-04-9.90305252D-04 - 3.33076519D-04-5.11273675D-05-1.75712927D-04 3.42262250D-06 - 1.29029320D-04 2.75381227D-05 8.10317990D-05-7.01737267D-05 - 1.27857762D-04-2.71647800D-04-2.61675527D-05 2.64712716D-04 - -1.16874998D-05-9.87434285D-04-9.37077656D-05-2.01121710D-04 - 1.26391253D-04-2.20213610D-05-2.74481185D-05 8.60527356D-05 - -3.18142055D-05-3.72409630D-05 7.62598911D-05-1.93746723D-05 - -2.48014298D-05 8.86994242D-05 1.78923398D-04 9.94040118D-05 - 2.00418079D-04 - Leave Link 716 at Thu May 23 13:41:37 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002712762 RMS 0.000660816 - Search for a saddle point. - Step number 7 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 6 7 - ITU= 0 0 0 0 0 0 0 - Eigenvalues --- -0.00331 0.00003 0.00067 0.00178 0.00308 - Eigenvalues --- 0.00823 0.02080 0.03112 0.03942 0.04503 - Eigenvalues --- 0.04549 0.09045 0.09311 0.11369 0.11601 - Eigenvalues --- 0.11964 0.16130 0.16438 0.29607 0.33708 - Eigenvalues --- 0.33910 0.34259 0.34898 0.35140 0.36544 - Eigenvalues --- 0.48122 0.52300 - Eigenvectors required to have negative eigenvalues: - A16 R3 D1 A2 D13 - 1 -0.59644 0.40635 -0.36965 -0.28662 0.23537 - D15 D14 D2 A1 D3 - 1 0.23383 0.22770 0.21077 0.19211 -0.11232 - RFO step: Lambda0=7.340434805D-04 Lambda=-3.63314542D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.952 - Iteration 1 RMS(Cart)= 0.18514347 RMS(Int)= 0.02704590 - Iteration 2 RMS(Cart)= 0.01653649 RMS(Int)= 0.01848584 - Iteration 3 RMS(Cart)= 0.02483138 RMS(Int)= 0.00814358 - Iteration 4 RMS(Cart)= 0.00645261 RMS(Int)= 0.00301798 - Iteration 5 RMS(Cart)= 0.00102463 RMS(Int)= 0.00296199 - Iteration 6 RMS(Cart)= 0.00000343 RMS(Int)= 0.00296197 - Iteration 7 RMS(Cart)= 0.00000012 RMS(Int)= 0.00296197 - ITry= 1 IFail=0 DXMaxC= 6.03D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47251 0.00165 0.00000 0.00194 0.00194 2.47444 - R2 1.83705 0.00005 0.00000 -0.00028 -0.00028 1.83676 - R3 4.85096 0.00047 0.00000 -0.11843 -0.11843 4.73253 - R4 2.87881 -0.00004 0.00000 -0.00003 -0.00003 2.87878 - R5 2.05974 -0.00003 0.00000 0.00014 0.00014 2.05988 - R6 2.05980 -0.00013 0.00000 -0.00044 -0.00044 2.05937 - R7 2.05944 0.00001 0.00000 0.00025 0.00025 2.05970 - R8 2.05977 0.00016 0.00000 -0.00085 -0.00085 2.05892 - R9 2.05921 -0.00002 0.00000 0.00066 0.00066 2.05987 - R10 2.05650 0.00016 0.00000 0.00049 0.00049 2.05699 - A1 1.82654 0.00271 0.00000 -0.03433 -0.04703 1.77951 - A2 1.37765 -0.00251 0.00000 0.00120 -0.01148 1.36617 - A3 2.91187 -0.00039 0.00000 0.22386 0.21933 3.13120 - A4 1.94691 -0.00008 0.00000 -0.00075 -0.00075 1.94616 - A5 1.93607 -0.00009 0.00000 0.00122 0.00122 1.93729 - A6 1.94134 -0.00003 0.00000 0.00008 0.00008 1.94141 - A7 1.88121 0.00010 0.00000 -0.00034 -0.00034 1.88086 - A8 1.87870 0.00004 0.00000 -0.00083 -0.00083 1.87787 - A9 1.87661 0.00009 0.00000 0.00060 0.00060 1.87721 - A10 1.94000 -0.00017 0.00000 0.00358 0.00357 1.94357 - A11 1.94285 0.00010 0.00000 -0.00442 -0.00441 1.93844 - A12 1.93774 -0.00006 0.00000 0.00568 0.00567 1.94341 - A13 1.88054 -0.00001 0.00000 0.00060 0.00060 1.88114 - A14 1.86917 0.00026 0.00000 0.00015 0.00012 1.86930 - A15 1.89071 -0.00011 0.00000 -0.00578 -0.00578 1.88494 - A16 2.06495 -0.00072 0.00000 0.14740 0.14740 2.21235 - D1 1.82017 0.00008 0.00000 0.15596 0.15366 1.97382 - D2 -2.44151 -0.00046 0.00000 -0.04972 -0.05214 -2.49365 - D3 -0.57063 0.00032 0.00000 0.05039 0.05281 -0.51782 - D4 1.03421 -0.00006 0.00000 0.00529 0.00528 1.03949 - D5 -1.06231 0.00000 0.00000 0.00509 0.00509 -1.05723 - D6 3.11298 0.00012 0.00000 0.01156 0.01156 3.12454 - D7 -1.06323 -0.00006 0.00000 0.00540 0.00539 -1.05784 - D8 3.12344 0.00000 0.00000 0.00520 0.00520 3.12863 - D9 1.01554 0.00011 0.00000 0.01167 0.01167 1.02722 - D10 3.13204 -0.00009 0.00000 0.00377 0.00377 3.13581 - D11 1.03553 -0.00002 0.00000 0.00357 0.00357 1.03910 - D12 -1.07237 0.00009 0.00000 0.01004 0.01005 -1.06232 - D13 -1.13477 0.00010 0.00000 -0.29593 -0.29593 -1.43070 - D14 0.98603 0.00003 0.00000 -0.28805 -0.28805 0.69798 - D15 3.01003 0.00009 0.00000 -0.29018 -0.29018 2.71985 - Item Value Threshold Converged? - Maximum Force 0.002713 0.000450 NO - RMS Force 0.000661 0.000300 NO - Maximum Displacement 0.602518 0.001800 NO - RMS Displacement 0.223382 0.001200 NO - Predicted change in Energy= 1.986963D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:41:37 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.578636 -0.416241 -0.563401 - 2 8 0 2.136251 0.023663 0.536657 - 3 6 0 -2.260971 0.160298 -0.364239 - 4 6 0 -1.384086 -0.232632 0.817867 - 5 1 0 -3.220885 -0.355552 -0.338636 - 6 1 0 -1.776338 -0.085771 -1.308790 - 7 1 0 -2.462559 1.231435 -0.367398 - 8 1 0 -1.186089 -1.303993 0.826241 - 9 1 0 -1.862165 0.024933 1.763003 - 10 1 0 2.351323 -0.692560 -1.084298 - 11 1 0 -0.419736 0.270847 0.780542 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.309419 0.000000 - 3 C 3.887756 4.490639 0.000000 - 4 C 3.274039 3.540838 1.523383 0.000000 - 5 H 4.805164 5.441401 1.090043 2.174038 0.000000 - 6 H 3.452632 4.327356 1.089769 2.167510 1.760879 - 7 H 4.368582 4.839946 1.089945 2.170587 1.759095 - 8 H 3.219147 3.589494 2.171811 1.089535 2.529204 - 9 H 4.176829 4.182255 2.168531 1.090037 2.531358 - 10 H 0.971972 1.785140 4.745430 4.216994 5.631970 - 11 H 2.504349 2.579467 2.170919 1.088510 3.080807 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758451 0.000000 - 8 H 2.528006 3.079373 0.000000 - 9 H 3.074985 2.520858 1.760865 0.000000 - 10 H 4.178059 5.233465 4.066606 5.135698 0.000000 - 11 H 2.516516 2.532512 1.752000 1.762471 3.476283 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 1.45D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.627763 0.611626 0.175042 - 2 8 0 -2.133580 -0.515375 -0.259235 - 3 6 0 2.242297 0.489827 -0.174882 - 4 6 0 1.371617 -0.700652 0.206391 - 5 1 0 3.171151 0.504501 0.395386 - 6 1 0 1.722655 1.429368 0.011751 - 7 1 0 2.505284 0.463988 -1.232309 - 8 1 0 1.112321 -0.679928 1.264419 - 9 1 0 1.885395 -1.641305 0.007934 - 10 1 0 -2.426899 1.121652 0.389481 - 11 1 0 0.437351 -0.703331 -0.352174 - --------------------------------------------------------------------- - Rotational constants (GHZ): 15.5627934 2.1650212 1.9903560 - Leave Link 202 at Thu May 23 13:41:37 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 117.7438255692 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:41:38 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.15D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:41:38 2019, MaxMem= 671088640 cpu: 5.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:41:38 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999636 0.025326 0.003656 0.008577 Ang= 3.09 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.651767949600 - Leave Link 401 at Thu May 23 13:41:39 2019, MaxMem= 671088640 cpu: 14.7 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.659417298573 - DIIS: error= 1.53D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.659417298573 IErMin= 1 ErrMin= 1.53D-02 - ErrMax= 1.53D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-01 BMatP= 1.30D-01 - IDIUse=3 WtCom= 8.47D-01 WtEn= 1.53D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.67D-03 MaxDP=3.40D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.545849307338 Delta-E= 0.113567991235 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.78D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.659417298573 IErMin= 1 ErrMin= 1.53D-02 - ErrMax= 4.78D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.69D-01 BMatP= 1.30D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.861D+00 0.139D+00 - Coeff: 0.861D+00 0.139D+00 - Gap= 0.469 Goal= None Shift= 0.000 - Gap= 0.273 Goal= None Shift= 0.000 - RMSDP=7.90D-04 MaxDP=2.50D-02 DE= 1.14D-01 OVMax= 1.62D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.704971200479 Delta-E= -0.159121893141 Rises=F Damp=F - DIIS: error= 5.51D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.704971200479 IErMin= 3 ErrMin= 5.51D-03 - ErrMax= 5.51D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D-02 BMatP= 1.30D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.997D-01 0.104D+00 0.996D+00 - Coeff: -0.997D-01 0.104D+00 0.996D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=2.62D-04 MaxDP=6.98D-03 DE=-1.59D-01 OVMax= 3.89D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.709700437208 Delta-E= -0.004729236728 Rises=F Damp=F - DIIS: error= 1.93D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.709700437208 IErMin= 4 ErrMin= 1.93D-03 - ErrMax= 1.93D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D-03 BMatP= 1.45D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.453D-01 0.152D-01 0.285D+00 0.745D+00 - Coeff: -0.453D-01 0.152D-01 0.285D+00 0.745D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=6.91D-05 MaxDP=3.20D-03 DE=-4.73D-03 OVMax= 1.30D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.710023756524 Delta-E= -0.000323319316 Rises=F Damp=F - DIIS: error= 1.21D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.710023756524 IErMin= 5 ErrMin= 1.21D-03 - ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.00D-04 BMatP= 1.52D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.131D-01-0.459D-02 0.323D-01 0.424D+00 0.561D+00 - Coeff: -0.131D-01-0.459D-02 0.323D-01 0.424D+00 0.561D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.97D-05 MaxDP=1.43D-03 DE=-3.23D-04 OVMax= 8.76D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.710204326298 Delta-E= -0.000180569774 Rises=F Damp=F - DIIS: error= 4.74D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.710204326298 IErMin= 6 ErrMin= 4.74D-04 - ErrMax= 4.74D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.52D-05 BMatP= 7.00D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.439D-02-0.367D-02-0.513D-01-0.218D-01 0.156D+00 0.916D+00 - Coeff: 0.439D-02-0.367D-02-0.513D-01-0.218D-01 0.156D+00 0.916D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.84D-05 MaxDP=1.92D-03 DE=-1.81D-04 OVMax= 1.22D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.710306513224 Delta-E= -0.000102186926 Rises=F Damp=F - DIIS: error= 4.17D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.710306513224 IErMin= 7 ErrMin= 4.17D-04 - ErrMax= 4.17D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.19D-05 BMatP= 7.52D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.251D-02 0.160D-02-0.565D-02-0.886D-01-0.147D+00 0.169D-01 - Coeff-Com: 0.122D+01 - Coeff: 0.251D-02 0.160D-02-0.565D-02-0.886D-01-0.147D+00 0.169D-01 - Coeff: 0.122D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.36D-05 MaxDP=2.37D-03 DE=-1.02D-04 OVMax= 1.48D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.710395713777 Delta-E= -0.000089200553 Rises=F Damp=F - DIIS: error= 3.62D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.710395713777 IErMin= 8 ErrMin= 3.62D-04 - ErrMax= 3.62D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.88D-05 BMatP= 3.19D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.134D-02 0.952D-03 0.224D-01 0.168D-01-0.802D-01-0.429D+00 - Coeff-Com: 0.543D-02 0.147D+01 - Coeff: -0.134D-02 0.952D-03 0.224D-01 0.168D-01-0.802D-01-0.429D+00 - Coeff: 0.543D-02 0.147D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.37D-05 MaxDP=2.94D-03 DE=-8.92D-05 OVMax= 1.86D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.710479502247 Delta-E= -0.000083788470 Rises=F Damp=F - DIIS: error= 2.76D-04 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.710479502247 IErMin= 9 ErrMin= 2.76D-04 - ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-05 BMatP= 1.88D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.237D-02-0.832D-03 0.616D-02 0.680D-01 0.125D+00-0.381D-01 - Coeff-Com: -0.913D+00-0.336D-01 0.179D+01 - Coeff: -0.237D-02-0.832D-03 0.616D-02 0.680D-01 0.125D+00-0.381D-01 - Coeff: -0.913D+00-0.336D-01 0.179D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=7.09D-05 MaxDP=3.93D-03 DE=-8.38D-05 OVMax= 2.48D-02 - - Cycle 10 Pass 0 IDiag 1: - E= -230.710550223756 Delta-E= -0.000070721509 Rises=F Damp=F - DIIS: error= 1.44D-04 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.710550223756 IErMin=10 ErrMin= 1.44D-04 - ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.18D-06 BMatP= 1.01D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.140D-02 0.153D-03-0.138D-01-0.476D-01-0.540D-02 0.251D+00 - Coeff-Com: 0.480D+00-0.738D+00-0.114D+01 0.221D+01 - Coeff: 0.140D-02 0.153D-03-0.138D-01-0.476D-01-0.540D-02 0.251D+00 - Coeff: 0.480D+00-0.738D+00-0.114D+01 0.221D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=6.12D-05 MaxDP=3.39D-03 DE=-7.07D-05 OVMax= 2.14D-02 - - Cycle 11 Pass 0 IDiag 1: - E= -230.710575314241 Delta-E= -0.000025090484 Rises=F Damp=F - DIIS: error= 2.55D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.710575314241 IErMin=11 ErrMin= 2.55D-05 - ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.18D-07 BMatP= 3.18D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.434D-04 0.778D-04 0.198D-02 0.425D-03-0.791D-02-0.502D-01 - Coeff-Com: 0.154D-01 0.135D+00 0.834D-02-0.402D+00 0.130D+01 - Coeff: -0.434D-04 0.778D-04 0.198D-02 0.425D-03-0.791D-02-0.502D-01 - Coeff: 0.154D-01 0.135D+00 0.834D-02-0.402D+00 0.130D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=9.97D-06 MaxDP=5.50D-04 DE=-2.51D-05 OVMax= 3.45D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 12 Pass 1 IDiag 1: - E= -230.710560383815 Delta-E= 0.000014930426 Rises=F Damp=F - DIIS: error= 1.93D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.710560383815 IErMin= 1 ErrMin= 1.93D-05 - ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.68D-07 BMatP= 7.68D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=9.97D-06 MaxDP=5.50D-04 DE= 1.49D-05 OVMax= 9.14D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.710560521674 Delta-E= -0.000000137859 Rises=F Damp=F - DIIS: error= 1.48D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.710560521674 IErMin= 2 ErrMin= 1.48D-05 - ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.96D-08 BMatP= 7.68D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.389D-01 0.961D+00 - Coeff: 0.389D-01 0.961D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=5.67D-07 MaxDP=2.80D-05 DE=-1.38D-07 OVMax= 1.32D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.710560529386 Delta-E= -0.000000007712 Rises=F Damp=F - DIIS: error= 1.25D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.710560529386 IErMin= 3 ErrMin= 1.25D-05 - ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.22D-08 BMatP= 4.96D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.434D-01 0.570D+00 0.473D+00 - Coeff: -0.434D-01 0.570D+00 0.473D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=2.94D-07 MaxDP=1.37D-05 DE=-7.71D-09 OVMax= 3.69D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.710560542966 Delta-E= -0.000000013580 Rises=F Damp=F - DIIS: error= 5.45D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.710560542966 IErMin= 4 ErrMin= 5.45D-06 - ErrMax= 5.45D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.53D-09 BMatP= 4.96D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.176D-01 0.110D+00 0.102D+00 0.806D+00 - Coeff: -0.176D-01 0.110D+00 0.102D+00 0.806D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.79D-07 MaxDP=8.26D-06 DE=-1.36D-08 OVMax= 4.77D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.710560546145 Delta-E= -0.000000003178 Rises=F Damp=F - DIIS: error= 2.52D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.710560546145 IErMin= 5 ErrMin= 2.52D-06 - ErrMax= 2.52D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.82D-09 BMatP= 3.53D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.190D-01-0.270D+00-0.303D+00 0.368D+00 0.119D+01 - Coeff: 0.190D-01-0.270D+00-0.303D+00 0.368D+00 0.119D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=3.01D-07 MaxDP=1.45D-05 DE=-3.18D-09 OVMax= 8.99D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.710560550119 Delta-E= -0.000000003975 Rises=F Damp=F - DIIS: error= 1.87D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.710560550119 IErMin= 6 ErrMin= 1.87D-06 - ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.48D-10 BMatP= 2.82D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.253D-02 0.702D-01 0.552D-01-0.270D+00-0.509D+00 0.166D+01 - Coeff: -0.253D-02 0.702D-01 0.552D-01-0.270D+00-0.509D+00 0.166D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=2.75D-07 MaxDP=1.48D-05 DE=-3.97D-09 OVMax= 9.23D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.710560552363 Delta-E= -0.000000002244 Rises=F Damp=F - DIIS: error= 1.39D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.710560552363 IErMin= 7 ErrMin= 1.39D-06 - ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.63D-10 BMatP= 5.48D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.335D-02 0.248D-01 0.523D-01 0.361D-01 0.267D-01-0.986D+00 - Coeff-Com: 0.185D+01 - Coeff: -0.335D-02 0.248D-01 0.523D-01 0.361D-01 0.267D-01-0.986D+00 - Coeff: 0.185D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=2.33D-07 MaxDP=1.30D-05 DE=-2.24D-09 OVMax= 8.14D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.710560553719 Delta-E= -0.000000001356 Rises=F Damp=F - DIIS: error= 9.70D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.710560553719 IErMin= 8 ErrMin= 9.70D-07 - ErrMax= 9.70D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-10 BMatP= 2.63D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.206D-02-0.671D-01-0.353D-01 0.243D+00 0.560D+00-0.180D+01 - Coeff-Com: 0.199D+00 0.190D+01 - Coeff: 0.206D-02-0.671D-01-0.353D-01 0.243D+00 0.560D+00-0.180D+01 - Coeff: 0.199D+00 0.190D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=3.42D-07 MaxDP=1.92D-05 DE=-1.36D-09 OVMax= 1.20D-04 - - Cycle 20 Pass 1 IDiag 1: - E= -230.710560554829 Delta-E= -0.000000001110 Rises=F Damp=F - DIIS: error= 3.21D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.710560554829 IErMin= 9 ErrMin= 3.21D-07 - ErrMax= 3.21D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.85D-11 BMatP= 1.50D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.175D-02-0.271D-01-0.251D-01 0.384D-01 0.143D+00-0.116D+00 - Coeff-Com: -0.569D+00 0.463D+00 0.109D+01 - Coeff: 0.175D-02-0.271D-01-0.251D-01 0.384D-01 0.143D+00-0.116D+00 - Coeff: -0.569D+00 0.463D+00 0.109D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.38D-07 MaxDP=7.81D-06 DE=-1.11D-09 OVMax= 4.83D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.710560554973 Delta-E= -0.000000000144 Rises=F Damp=F - DIIS: error= 7.36D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.710560554973 IErMin=10 ErrMin= 7.36D-08 - ErrMax= 7.36D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.63D-12 BMatP= 2.85D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.343D-03 0.134D-01 0.745D-02-0.575D-01-0.116D+00 0.410D+00 - Coeff-Com: -0.842D-01-0.401D+00 0.751D-01 0.115D+01 - Coeff: -0.343D-03 0.134D-01 0.745D-02-0.575D-01-0.116D+00 0.410D+00 - Coeff: -0.842D-01-0.401D+00 0.751D-01 0.115D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=3.29D-08 MaxDP=1.82D-06 DE=-1.44D-10 OVMax= 1.12D-05 - - Cycle 22 Pass 1 IDiag 1: - E= -230.710560554983 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 1.86D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.710560554983 IErMin=11 ErrMin= 1.86D-08 - ErrMax= 1.86D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.73D-13 BMatP= 3.63D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.197D-03 0.382D-02 0.337D-02-0.963D-02-0.240D-01 0.483D-01 - Coeff-Com: 0.476D-01-0.810D-01-0.103D+00 0.990D-01 0.102D+01 - Coeff: -0.197D-03 0.382D-02 0.337D-02-0.963D-02-0.240D-01 0.483D-01 - Coeff: 0.476D-01-0.810D-01-0.103D+00 0.990D-01 0.102D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=5.29D-09 MaxDP=2.64D-07 DE=-9.32D-12 OVMax= 1.64D-06 - - SCF Done: E(UM062X) = -230.710560555 A.U. after 22 cycles - NFock= 22 Conv=0.53D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295145851577D+02 PE=-7.766097442246D+02 EE= 1.986407729427D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 13:42:29 2019, MaxMem= 671088640 cpu: 681.8 elap: 50.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 5.29D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670714034 working-precision words and 3207 shell-pairs - IPart= 0 NShTot= 3207 NBatch= 63 AvBLen= 50.9 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33463376 working-precision words and 3344 shell-pairs - PRISM was handed 33463376 working-precision words and 3344 shell-pairs - PRISM was handed 33463376 working-precision words and 3344 shell-pairs - PRISM was handed 33463376 working-precision words and 3344 shell-pairs - PRISM was handed 33463376 working-precision words and 3344 shell-pairs - PRISM was handed 33463376 working-precision words and 3344 shell-pairs - PRISM was handed 33463376 working-precision words and 3344 shell-pairs - PRISM was handed 33463376 working-precision words and 3344 shell-pairs - PRISM was handed 33463376 working-precision words and 3344 shell-pairs - PRISM was handed 33463376 working-precision words and 3344 shell-pairs - PRISM was handed 33463376 working-precision words and 3344 shell-pairs - PRISM was handed 33463376 working-precision words and 3344 shell-pairs - PRISM was handed 33463376 working-precision words and 3344 shell-pairs - PRISM was handed 33463376 working-precision words and 3344 shell-pairs - PRISM was handed 33463376 working-precision words and 3344 shell-pairs - PRISM was handed 33463376 working-precision words and 3344 shell-pairs - PRISM was handed 33463376 working-precision words and 3344 shell-pairs - PRISM was handed 33463376 working-precision words and 3344 shell-pairs - PRISM was handed 33463376 working-precision words and 3344 shell-pairs - PRISM was handed 33463376 working-precision words and 3344 shell-pairs - IPart= 15 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 3 NShTot= 187 NBatch= 43 AvBLen= 4.3 - IPart= 8 NShTot= 166 NBatch= 27 AvBLen= 6.1 - IPart= 1 NShTot= 201 NBatch= 57 AvBLen= 3.5 - IPart= 10 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 17 NShTot= 149 NBatch= 21 AvBLen= 7.1 - IPart= 18 NShTot= 149 NBatch= 21 AvBLen= 7.1 - IPart= 11 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 0 NShTot= 207 NBatch= 61 AvBLen= 3.4 - IPart= 6 NShTot= 173 NBatch= 31 AvBLen= 5.6 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 5 NShTot= 179 NBatch= 35 AvBLen= 5.1 - IPart= 4 NShTot= 179 NBatch= 35 AvBLen= 5.1 - IPart= 19 NShTot= 146 NBatch= 21 AvBLen= 7.0 - IPart= 2 NShTot= 191 NBatch= 47 AvBLen= 4.1 - IPart= 12 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 14 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 9 NShTot= 165 NBatch= 27 AvBLen= 6.1 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 16. - PRISM was handed 33477699 working-precision words and 3034 shell-pairs - PRISM was handed 33477699 working-precision words and 3034 shell-pairs - PRISM was handed 33477699 working-precision words and 3034 shell-pairs - PRISM was handed 33477699 working-precision words and 3034 shell-pairs - PRISM was handed 33477699 working-precision words and 3034 shell-pairs - PRISM was handed 33477699 working-precision words and 3034 shell-pairs - PRISM was handed 33477699 working-precision words and 3034 shell-pairs - PRISM was handed 33477699 working-precision words and 3034 shell-pairs - PRISM was handed 33477699 working-precision words and 3034 shell-pairs - PRISM was handed 33477699 working-precision words and 3034 shell-pairs - PRISM was handed 33477699 working-precision words and 3034 shell-pairs - PRISM was handed 33477699 working-precision words and 3034 shell-pairs - PRISM was handed 33477699 working-precision words and 3034 shell-pairs - PRISM was handed 33477699 working-precision words and 3034 shell-pairs - PRISM was handed 33477699 working-precision words and 3034 shell-pairs - PRISM was handed 33477699 working-precision words and 3034 shell-pairs - PRISM was handed 33477699 working-precision words and 3034 shell-pairs - PRISM was handed 33477699 working-precision words and 3034 shell-pairs - PRISM was handed 33477699 working-precision words and 3034 shell-pairs - PRISM was handed 33477699 working-precision words and 3034 shell-pairs - IPart= 1 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 3 NShTot= 1870 NBatch= 170 AvBLen= 11.0 - IPart= 4 NShTot= 1771 NBatch= 161 AvBLen= 11.0 - IPart= 5 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 2 NShTot= 1892 NBatch= 172 AvBLen= 11.0 - IPart= 8 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 6 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 7 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 16 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 15 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 11 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 18 NShTot= 1463 NBatch= 133 AvBLen= 11.0 - IPart= 17 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 10 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 12 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 13 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 9 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 14 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 0 NShTot= 2024 NBatch= 184 AvBLen= 11.0 - IPart= 19 NShTot= 1441 NBatch= 131 AvBLen= 11.0 - PrSmSu: NxtVal= 321. - Force l701 out - I= 0 X= -5.391312494982D-01 Y= 6.924320355275D-01 Z= 2.725252104028D-01 - I= 1 X= 3.750898331389D+00 Y= 7.310901876066D+00 Z= 2.584983852478D+00 - I= 2 X= -6.491812164977D+00 Y= -9.268308926491D+00 Z= -3.762989100083D+00 - I= 3 X= 2.829561633740D+00 Y= 1.643788114317D+00 Z= -5.521874272157D-01 - I= 4 X= 1.661464874165D+00 Y= -2.237025977945D+00 Z= 7.040394411573D-01 - I= 5 X= 2.561366311271D+00 Y= 3.002459889222D-01 Z= 1.268588060462D+00 - I= 6 X= -7.968109988860D-01 Y= 2.659405857487D+00 Z= 3.755108584694D-01 - I= 7 X= 1.018640072811D+00 Y= 2.103230016506D-01 Z= -2.677150884212D+00 - I= 8 X= -5.619941046477D-01 Y= -2.912081978039D-01 Z= 2.844463326169D+00 - I= 9 X= 1.303310377846D+00 Y= -2.668851559253D+00 Z= -4.162206091100D-01 - I= 10 X= -3.144279096122D+00 Y= 2.718678355583D+00 Z= 1.061415007635D+00 - I= 11 X= -2.130345236589D+00 Y= -3.779485325331D-01 Z= -1.430452525751D+00 - Leave Link 701 at Thu May 23 13:42:30 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:42:30 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670736612 working-precision words and 3208 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5147236 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473523 working-precision words and 3208 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33473523 working-precision words and 3208 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473523 working-precision words and 3208 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473523 working-precision words and 3208 shell-pairs - PrismC was handed 33473523 working-precision words and 3208 shell-pairs - PrismC was handed 33473523 working-precision words and 3208 shell-pairs - PrismC was handed 33473523 working-precision words and 3208 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473523 working-precision words and 3208 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33473523 working-precision words and 3208 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33473523 working-precision words and 3208 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473523 working-precision words and 3208 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473523 working-precision words and 3208 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473523 working-precision words and 3208 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33473523 working-precision words and 3208 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473523 working-precision words and 3208 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473523 working-precision words and 3208 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473523 working-precision words and 3208 shell-pairs - PrismC was handed 33473523 working-precision words and 3208 shell-pairs - PrismC was handed 33473523 working-precision words and 3208 shell-pairs - PrismC was handed 33473523 working-precision words and 3208 shell-pairs - IPart= 2 NShTot= 371381 NShNF= 371381 NShFF= 0 MinMC= 7 - NShCPU= 371381 NBCPU= 8076 AvBCPU= 46.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 167639 NShNF= 167639 NShFF= 0 MinMC= 7 - NShCPU= 167639 NBCPU= 3640 AvBCPU= 46.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 198210 NShNF= 198210 NShFF= 0 MinMC= 7 - NShCPU= 198210 NBCPU= 4290 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 194732 NShNF= 194732 NShFF= 0 MinMC= 7 - NShCPU= 194732 NBCPU= 4500 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 209043 NShNF= 209043 NShFF= 0 MinMC= 7 - NShCPU= 209043 NBCPU= 4677 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 175984 NShNF= 175984 NShFF= 0 MinMC= 7 - NShCPU= 175984 NBCPU= 4464 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 168301 NShNF= 168301 NShFF= 0 MinMC= 7 - NShCPU= 168301 NBCPU= 4084 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 175094 NShNF= 175094 NShFF= 0 MinMC= 7 - NShCPU= 175094 NBCPU= 3941 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 187073 NShNF= 187073 NShFF= 0 MinMC= 7 - NShCPU= 187073 NBCPU= 4377 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 165878 NShNF= 165878 NShFF= 0 MinMC= 7 - NShCPU= 165878 NBCPU= 3847 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 256666 NShNF= 256666 NShFF= 0 MinMC= 7 - NShCPU= 256666 NBCPU= 6391 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 161523 NShNF= 161523 NShFF= 0 MinMC= 7 - NShCPU= 161523 NBCPU= 4256 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 199828 NShNF= 199828 NShFF= 0 MinMC= 7 - NShCPU= 199828 NBCPU= 4708 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 180123 NShNF= 180123 NShFF= 0 MinMC= 7 - NShCPU= 180123 NBCPU= 4327 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 207523 NShNF= 207523 NShFF= 0 MinMC= 7 - NShCPU= 207523 NBCPU= 4405 AvBCPU= 47.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 213219 NShNF= 213219 NShFF= 0 MinMC= 7 - NShCPU= 213219 NBCPU= 4686 AvBCPU= 45.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 160670 NShNF= 160670 NShFF= 0 MinMC= 7 - NShCPU= 160670 NBCPU= 3924 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 199800 NShNF= 199800 NShFF= 0 MinMC= 7 - NShCPU= 199800 NBCPU= 4593 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 208497 NShNF= 208497 NShFF= 0 MinMC= 7 - NShCPU= 208497 NBCPU= 4870 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 172227 NShNF= 172227 NShFF= 0 MinMC= 7 - NShCPU= 172227 NBCPU= 3950 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5548033 LenVP= 33473524 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 12 9806 of 11708 points in 14 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9688 of 10676 points in 11 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11160 of 12088 points in 10 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9804 of 10290 points in 8 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9272 of 10128 points in 9 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10785 of 11996 points in 11 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9490 of 10262 points in 10 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 8861 of 9482 points in 10 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 18395 of 20180 points in 18 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 16014 of 16780 points in 13 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11665 of 12832 points in 13 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 9488 of 10072 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10678 of 11954 points in 13 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 12380 of 14552 points in 13 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 13154 of 14876 points in 15 batches and 92 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10818 of 12304 points in 12 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11069 of 12612 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10230 of 10648 points in 10 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 11520 of 12250 points in 9 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11359 of 11968 points in 10 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -5.391312494982D-01 Y= 6.924320355275D-01 Z= 2.725252104028D-01 - I= 1 X= 9.704792947133D-03 Y= -7.206171311180D-04 Z= -3.584944279296D-04 - I= 2 X= -4.156169402711D-03 Y= 6.473806985433D-03 Z= 2.711802460001D-03 - I= 3 X= 2.435380626973D-04 Y= -2.412956890108D-04 Z= -7.777619510374D-05 - I= 4 X= -6.285250359883D-05 Y= 5.460731054838D-04 Z= 6.441295589382D-04 - I= 5 X= 1.617197482351D-04 Y= -3.155027523910D-05 Z= -2.270408837157D-05 - I= 6 X= 1.135426355447D-05 Y= -2.256535083101D-04 Z= -8.216216440926D-05 - I= 7 X= 8.402092644388D-05 Y= 6.596359987973D-05 Z= -7.393774823283D-05 - I= 8 X= -3.387621796902D-04 Y= -1.468049496097D-04 Z= -4.142832314846D-04 - I= 9 X= 1.787059698464D-04 Y= -4.786455578110D-06 Z= -2.518664959125D-04 - I= 10 X= -5.097947750521D-03 Y= -6.480390881971D-03 Z= -2.526874630281D-03 - I= 11 X= -7.284000813441D-04 Y= 7.652552000045D-04 Z= 4.521669627917D-04 - Leave Link 703 at Thu May 23 13:42:34 2019, MaxMem= 671088640 cpu: 93.4 elap: 4.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-5.39131249D-01 6.92432036D-01 2.72525210D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.009704793 -0.000720617 -0.000358494 - 2 8 -0.004156169 0.006473807 0.002711802 - 3 6 0.000243538 -0.000241296 -0.000077776 - 4 6 -0.000062853 0.000546073 0.000644130 - 5 1 0.000161720 -0.000031550 -0.000022704 - 6 1 0.000011354 -0.000225654 -0.000082162 - 7 1 0.000084021 0.000065964 -0.000073938 - 8 1 -0.000338762 -0.000146805 -0.000414283 - 9 1 0.000178706 -0.000004786 -0.000251866 - 10 1 -0.005097948 -0.006480391 -0.002526875 - 11 1 -0.000728400 0.000765255 0.000452167 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.009704793 RMS 0.002687824 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.009647670 -0.000941077 -0.000931473 - 2 8 -0.003832593 0.003151488 0.006474345 - 3 6 0.000232634 -0.000099334 -0.000244127 - 4 6 -0.000012448 0.000663697 0.000525738 - 5 1 0.000159329 -0.000032996 -0.000034494 - 6 1 0.000001038 -0.000089804 -0.000223009 - 7 1 0.000081287 -0.000076535 0.000066426 - 8 1 -0.000365363 -0.000398479 -0.000125167 - 9 1 0.000163891 -0.000261792 -0.000000551 - 10 1 -0.005393251 -0.002432718 -0.006274102 - 11 1 -0.000682194 0.000517549 0.000766415 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.009647670 RMS 0.002687824 - Final forces over variables, Energy=-2.30710561D+02: - 1.65498440D-03 4.99588822D-05 4.72420473D-04-4.39756084D-05 - -2.85101104D-05-1.31853163D-04 7.79396908D-06 1.58745269D-04 - -1.83526765D-05 1.60690443D-04 2.71276200D-03-2.51057988D-03 - -3.89164003D-04-7.92555185D-05-9.48279455D-05-3.30493753D-05 - 9.51724099D-05 3.87845339D-05 8.64484819D-05-1.69989534D-04 - 1.00552706D-04-5.56322326D-05-1.19723403D-05 2.58197770D-04 - -1.13805422D-04-7.16485883D-04 8.13029836D-05-4.55557547D-04 - 3.16764194D-04-5.86109192D-05 3.66743933D-06 1.17915282D-04 - -6.16162508D-05 6.62107724D-07 1.14909950D-04-8.56965294D-05 - -2.34181708D-05 9.08296717D-05 1.03492849D-04 2.69736373D-05 - 8.95204663D-05 - Leave Link 716 at Thu May 23 13:42:34 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.008669200 RMS 0.002022675 - Search for a saddle point. - Step number 8 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 7 8 - ITU= 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00414 -0.00014 0.00045 0.00178 0.00412 - Eigenvalues --- 0.00959 0.02056 0.03113 0.03944 0.04503 - Eigenvalues --- 0.04549 0.08627 0.09057 0.11368 0.11607 - Eigenvalues --- 0.11964 0.16133 0.16439 0.29607 0.33708 - Eigenvalues --- 0.33910 0.34259 0.34898 0.35141 0.36544 - Eigenvalues --- 0.48130 0.52315 - Eigenvectors required to have negative eigenvalues: - D13 D14 D15 A3 A2 - 1 -0.44155 -0.44123 -0.43711 0.41264 -0.33666 - A16 D2 A1 R3 D1 - 1 -0.19437 0.17328 0.17286 0.13610 -0.12665 - Eigenvalue 2 is -1.41D-04 should be greater than 0.000000 Eigenvector: - A3 A16 D15 D14 D13 - 1 -0.56448 0.43728 -0.28451 -0.28449 -0.28162 - D2 D3 R3 A2 D1 - 1 0.25902 0.25639 -0.23278 0.22105 -0.11040 - RFO step: Lambda0=1.373000470D-03 Lambda=-2.79033221D-03. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.741 - New curvilinear step failed, DQL= 4.27D+00 SP=-2.30D-01. - ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 4.25D+00 SP=-2.08D-01. - ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 4.23D+00 SP=-1.89D-01. - ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 4.21D+00 SP=-1.70D-01. - ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 4.19D+00 SP=-1.46D-01. - ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 4.18D+00 SP=-1.42D-01. - ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 4.19D+00 SP=-1.57D-01. - ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 4.16D+00 SP=-1.71D-01. - ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 7.03D-01 SP=-2.45D-02. - ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.02567300 RMS(Int)= 0.00337642 - Iteration 2 RMS(Cart)= 0.00083604 RMS(Int)= 0.00000687 - Iteration 3 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000358 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000358 - ITry=10 IFail=0 DXMaxC= 7.27D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47444 0.00487 0.00000 -0.00107 -0.00011 2.47434 - R2 1.83676 -0.00023 0.00000 0.00056 0.00006 1.83682 - R3 4.73253 0.00079 0.00000 0.15171 0.01517 4.74770 - R4 2.87878 -0.00001 0.00000 -0.00030 -0.00003 2.87875 - R5 2.05988 -0.00013 0.00000 -0.00004 -0.00000 2.05988 - R6 2.05937 0.00021 0.00000 -0.00066 -0.00007 2.05930 - R7 2.05970 -0.00009 0.00000 0.00002 0.00000 2.05970 - R8 2.05892 0.00032 0.00000 0.00039 0.00004 2.05896 - R9 2.05987 -0.00013 0.00000 -0.00017 -0.00002 2.05986 - R10 2.05699 -0.00010 0.00000 0.00028 0.00003 2.05701 - A1 1.77951 0.00867 0.00000 0.04434 0.00444 1.78395 - A2 1.36617 -0.00753 0.00000 -0.06413 -0.00640 1.35977 - A3 3.13120 -0.00290 0.00000 0.04906 0.00491 3.13611 - A4 1.94616 -0.00005 0.00000 -0.00071 -0.00007 1.94609 - A5 1.93729 0.00013 0.00000 -0.00275 -0.00028 1.93702 - A6 1.94141 -0.00012 0.00000 -0.00007 -0.00001 1.94141 - A7 1.88086 -0.00008 0.00000 0.00243 0.00024 1.88111 - A8 1.87787 0.00010 0.00000 0.00016 0.00002 1.87788 - A9 1.87721 0.00002 0.00000 0.00117 0.00012 1.87733 - A10 1.94357 -0.00044 0.00000 -0.00127 -0.00013 1.94344 - A11 1.93844 0.00063 0.00000 0.00156 0.00016 1.93859 - A12 1.94341 -0.00078 0.00000 -0.00316 -0.00032 1.94309 - A13 1.88114 -0.00014 0.00000 0.00014 0.00001 1.88116 - A14 1.86930 0.00059 0.00000 0.00128 0.00013 1.86943 - A15 1.88494 0.00017 0.00000 0.00161 0.00016 1.88510 - A16 2.21235 -0.00086 0.00000 -0.23257 -0.02326 2.18909 - D1 1.97382 -0.00010 0.00000 -0.04814 -0.00481 1.96902 - D2 -2.49365 -0.00038 0.00000 -0.11914 -0.01190 -2.50555 - D3 -0.51782 0.00017 0.00000 -0.17616 -0.01763 -0.53544 - D4 1.03949 -0.00002 0.00000 -0.00148 -0.00015 1.03934 - D5 -1.05723 0.00003 0.00000 -0.00185 -0.00019 -1.05741 - D6 3.12454 -0.00008 0.00000 -0.00282 -0.00028 3.12426 - D7 -1.05784 0.00003 0.00000 -0.00221 -0.00022 -1.05806 - D8 3.12863 0.00008 0.00000 -0.00258 -0.00026 3.12838 - D9 1.02722 -0.00004 0.00000 -0.00355 -0.00035 1.02686 - D10 3.13581 -0.00000 0.00000 -0.00180 -0.00018 3.13563 - D11 1.03910 0.00005 0.00000 -0.00217 -0.00022 1.03888 - D12 -1.06232 -0.00007 0.00000 -0.00314 -0.00031 -1.06263 - D13 -1.43070 0.00058 0.00000 0.36167 0.03617 -1.39453 - D14 0.69798 -0.00005 0.00000 0.35903 0.03590 0.73388 - D15 2.71985 0.00017 0.00000 0.36065 0.03606 2.75591 - Item Value Threshold Converged? - Maximum Force 0.008669 0.000450 NO - RMS Force 0.002023 0.000300 NO - Maximum Displacement 0.072657 0.001800 NO - RMS Displacement 0.026385 0.001200 NO - Predicted change in Energy=-1.289133D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:42:35 2019, MaxMem= 671088640 cpu: 1.7 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.555905 -0.410735 -0.573323 - 2 8 0 2.125033 0.011430 0.527722 - 3 6 0 -2.242049 0.157316 -0.367482 - 4 6 0 -1.386876 -0.230670 0.832015 - 5 1 0 -3.200251 -0.362278 -0.359832 - 6 1 0 -1.737890 -0.088105 -1.301886 - 7 1 0 -2.447710 1.227649 -0.376001 - 8 1 0 -1.185122 -1.301297 0.845668 - 9 1 0 -1.884073 0.026345 1.767377 - 10 1 0 2.320319 -0.681695 -1.109084 - 11 1 0 -0.423904 0.276466 0.812372 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.309362 0.000000 - 3 C 3.845713 4.460278 0.000000 - 4 C 3.266092 3.533371 1.523367 0.000000 - 5 H 4.761192 5.411660 1.090040 2.173971 0.000000 - 6 H 3.388802 4.275459 1.089734 2.167273 1.761005 - 7 H 4.330378 4.817249 1.089946 2.170569 1.759104 - 8 H 3.212455 3.575118 2.171722 1.089556 2.528979 - 9 H 4.183702 4.196415 2.168622 1.090029 2.531476 - 10 H 0.972002 1.788209 4.697777 4.208869 5.580331 - 11 H 2.512377 2.578440 2.170692 1.088525 3.080610 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758499 0.000000 - 8 H 2.527722 3.079314 0.000000 - 9 H 3.074873 2.520890 1.760884 0.000000 - 10 H 4.105920 5.188170 4.061167 5.143175 0.000000 - 11 H 2.515861 2.532345 1.752112 1.762580 3.484368 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 1.26D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.612084 0.611193 0.172966 - 2 8 0 -2.125298 -0.515520 -0.253131 - 3 6 0 2.216723 0.501355 -0.170074 - 4 6 0 1.373551 -0.712699 0.198409 - 5 1 0 3.142874 0.533672 0.403848 - 6 1 0 1.673734 1.426429 0.022076 - 7 1 0 2.484085 0.490319 -1.226663 - 8 1 0 1.110212 -0.706674 1.255645 - 9 1 0 1.910294 -1.639205 -0.005689 - 10 1 0 -2.405365 1.131014 0.385758 - 11 1 0 0.441586 -0.732871 -0.363660 - --------------------------------------------------------------------- - Rotational constants (GHZ): 15.4047719 2.1958297 2.0114064 - Leave Link 202 at Thu May 23 13:42:35 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 117.9548742774 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:42:35 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.14D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:42:35 2019, MaxMem= 671088640 cpu: 5.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:42:35 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999995 -0.003079 -0.000389 -0.001063 Ang= -0.38 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.651883368096 - Leave Link 401 at Thu May 23 13:42:36 2019, MaxMem= 671088640 cpu: 13.0 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.710337255659 - DIIS: error= 1.78D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.710337255659 IErMin= 1 ErrMin= 1.78D-03 - ErrMax= 1.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-03 BMatP= 1.01D-03 - IDIUse=3 WtCom= 9.82D-01 WtEn= 1.78D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.011 Goal= None Shift= 0.000 - Gap= 0.986 Goal= None Shift= 0.000 - GapD= 0.986 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=5.87D-05 MaxDP=1.11D-03 OVMax= 5.22D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.710679593886 Delta-E= -0.000342338227 Rises=F Damp=F - DIIS: error= 2.30D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.710679593886 IErMin= 2 ErrMin= 2.30D-04 - ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-05 BMatP= 1.01D-03 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 - Coeff-Com: -0.145D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.145D+00 0.114D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.65D-05 MaxDP=4.02D-04 DE=-3.42D-04 OVMax= 2.09D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.710698919328 Delta-E= -0.000019325442 Rises=F Damp=F - DIIS: error= 9.74D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.710698919328 IErMin= 3 ErrMin= 9.74D-05 - ErrMax= 9.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-06 BMatP= 3.09D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.357D-01 0.186D+00 0.849D+00 - Coeff: -0.357D-01 0.186D+00 0.849D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=4.86D-06 MaxDP=1.91D-04 DE=-1.93D-05 OVMax= 7.54D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -230.710687904780 Delta-E= 0.000011014548 Rises=F Damp=F - DIIS: error= 1.04D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.710687904780 IErMin= 1 ErrMin= 1.04D-04 - ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-06 BMatP= 4.74D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.86D-06 MaxDP=1.91D-04 DE= 1.10D-05 OVMax= 8.41D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.710687469972 Delta-E= 0.000000434808 Rises=F Damp=F - DIIS: error= 1.57D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.710687904780 IErMin= 1 ErrMin= 1.04D-04 - ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-06 BMatP= 4.74D-06 - IDIUse=3 WtCom= 4.44D-01 WtEn= 5.56D-01 - Coeff-Com: 0.597D+00 0.403D+00 - Coeff-En: 0.595D+00 0.405D+00 - Coeff: 0.596D+00 0.404D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=3.06D-06 MaxDP=1.42D-04 DE= 4.35D-07 OVMax= 5.39D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.710689058018 Delta-E= -0.000001588046 Rises=F Damp=F - DIIS: error= 2.25D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.710689058018 IErMin= 3 ErrMin= 2.25D-05 - ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 4.74D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.119D+00-0.104D-01 0.113D+01 - Coeff: -0.119D+00-0.104D-01 0.113D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.61D-06 MaxDP=7.12D-05 DE=-1.59D-06 OVMax= 4.97D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.710689233400 Delta-E= -0.000000175382 Rises=F Damp=F - DIIS: error= 1.78D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.710689233400 IErMin= 4 ErrMin= 1.78D-05 - ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-08 BMatP= 1.20D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.117D-01-0.347D-01-0.395D+00 0.144D+01 - Coeff: -0.117D-01-0.347D-01-0.395D+00 0.144D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.70D-06 MaxDP=8.72D-05 DE=-1.75D-07 OVMax= 5.74D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.710689367630 Delta-E= -0.000000134230 Rises=F Damp=F - DIIS: error= 1.38D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.710689367630 IErMin= 5 ErrMin= 1.38D-05 - ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 4.52D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.487D-01-0.113D-01-0.698D+00 0.625D+00 0.104D+01 - Coeff: 0.487D-01-0.113D-01-0.698D+00 0.625D+00 0.104D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.68D-06 MaxDP=9.07D-05 DE=-1.34D-07 OVMax= 5.82D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.710689469929 Delta-E= -0.000000102299 Rises=F Damp=F - DIIS: error= 1.01D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.710689469929 IErMin= 6 ErrMin= 1.01D-05 - ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 2.98D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.382D-01 0.395D-01 0.985D+00-0.168D+01-0.106D+01 0.276D+01 - Coeff: -0.382D-01 0.395D-01 0.985D+00-0.168D+01-0.106D+01 0.276D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.06D-06 MaxDP=1.73D-04 DE=-1.02D-07 OVMax= 1.07D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.710689588206 Delta-E= -0.000000118277 Rises=F Damp=F - DIIS: error= 4.41D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.710689588206 IErMin= 7 ErrMin= 4.41D-06 - ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-09 BMatP= 1.52D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.258D-01 0.543D-02 0.365D+00-0.325D+00-0.539D+00 0.230D-01 - Coeff-Com: 0.150D+01 - Coeff: -0.258D-01 0.543D-02 0.365D+00-0.325D+00-0.539D+00 0.230D-01 - Coeff: 0.150D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.01D-06 MaxDP=1.14D-04 DE=-1.18D-07 OVMax= 7.01D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.710689619189 Delta-E= -0.000000030983 Rises=F Damp=F - DIIS: error= 1.29D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.710689619189 IErMin= 8 ErrMin= 1.29D-06 - ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-10 BMatP= 3.99D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.575D-02-0.753D-02-0.170D+00 0.316D+00 0.163D+00-0.579D+00 - Coeff-Com: 0.148D+00 0.112D+01 - Coeff: 0.575D-02-0.753D-02-0.170D+00 0.316D+00 0.163D+00-0.579D+00 - Coeff: 0.148D+00 0.112D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.82D-07 MaxDP=3.31D-05 DE=-3.10D-08 OVMax= 2.02D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.710689621218 Delta-E= -0.000000002029 Rises=F Damp=F - DIIS: error= 2.64D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.710689621218 IErMin= 9 ErrMin= 2.64D-07 - ErrMax= 2.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-11 BMatP= 4.25D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.293D-02-0.209D-02-0.641D-01 0.978D-01 0.737D-01-0.142D+00 - Coeff-Com: -0.675D-01 0.293D+00 0.809D+00 - Coeff: 0.293D-02-0.209D-02-0.641D-01 0.978D-01 0.737D-01-0.142D+00 - Coeff: -0.675D-01 0.293D+00 0.809D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.10D-08 MaxDP=2.73D-06 DE=-2.03D-09 OVMax= 1.70D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.710689621246 Delta-E= -0.000000000028 Rises=F Damp=F - DIIS: error= 8.64D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.710689621246 IErMin=10 ErrMin= 8.64D-08 - ErrMax= 8.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-12 BMatP= 4.10D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.316D-03 0.925D-03 0.151D-01-0.337D-01-0.107D-01 0.720D-01 - Coeff-Com: -0.466D-01-0.137D+00 0.170D+00 0.970D+00 - Coeff: -0.316D-03 0.925D-03 0.151D-01-0.337D-01-0.107D-01 0.720D-01 - Coeff: -0.466D-01-0.137D+00 0.170D+00 0.970D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.22D-08 MaxDP=4.66D-07 DE=-2.78D-11 OVMax= 3.02D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.710689621249 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 2.63D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.710689621249 IErMin=11 ErrMin= 2.63D-08 - ErrMax= 2.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-13 BMatP= 5.67D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.245D-03 0.275D-03 0.641D-02-0.115D-01-0.620D-02 0.201D-01 - Coeff-Com: -0.221D-02-0.410D-01-0.303D-01 0.148D+00 0.917D+00 - Coeff: -0.245D-03 0.275D-03 0.641D-02-0.115D-01-0.620D-02 0.201D-01 - Coeff: -0.221D-02-0.410D-01-0.303D-01 0.148D+00 0.917D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.33D-09 MaxDP=7.74D-08 DE=-3.30D-12 OVMax= 3.11D-07 - - SCF Done: E(UM062X) = -230.710689621 A.U. after 14 cycles - NFock= 14 Conv=0.23D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295135137495D+02 PE=-7.770316706174D+02 EE= 1.988525929693D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 13:43:13 2019, MaxMem= 671088640 cpu: 528.8 elap: 36.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 2.33D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670713938 working-precision words and 3208 shell-pairs - IPart= 0 NShTot= 3208 NBatch= 63 AvBLen= 50.9 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33463274 working-precision words and 3348 shell-pairs - PRISM was handed 33463274 working-precision words and 3348 shell-pairs - PRISM was handed 33463274 working-precision words and 3348 shell-pairs - PRISM was handed 33463274 working-precision words and 3348 shell-pairs - PRISM was handed 33463274 working-precision words and 3348 shell-pairs - PRISM was handed 33463274 working-precision words and 3348 shell-pairs - PRISM was handed 33463274 working-precision words and 3348 shell-pairs - PRISM was handed 33463274 working-precision words and 3348 shell-pairs - PRISM was handed 33463274 working-precision words and 3348 shell-pairs - PRISM was handed 33463274 working-precision words and 3348 shell-pairs - PRISM was handed 33463274 working-precision words and 3348 shell-pairs - PRISM was handed 33463274 working-precision words and 3348 shell-pairs - PRISM was handed 33463274 working-precision words and 3348 shell-pairs - PRISM was handed 33463274 working-precision words and 3348 shell-pairs - PRISM was handed 33463274 working-precision words and 3348 shell-pairs - PRISM was handed 33463274 working-precision words and 3348 shell-pairs - PRISM was handed 33463274 working-precision words and 3348 shell-pairs - PRISM was handed 33463274 working-precision words and 3348 shell-pairs - PRISM was handed 33463274 working-precision words and 3348 shell-pairs - PRISM was handed 33463274 working-precision words and 3348 shell-pairs - IPart= 0 NShTot= 207 NBatch= 61 AvBLen= 3.4 - IPart= 9 NShTot= 165 NBatch= 27 AvBLen= 6.1 - IPart= 2 NShTot= 191 NBatch= 47 AvBLen= 4.1 - IPart= 1 NShTot= 200 NBatch= 55 AvBLen= 3.6 - IPart= 8 NShTot= 166 NBatch= 27 AvBLen= 6.1 - IPart= 10 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 19 NShTot= 146 NBatch= 21 AvBLen= 7.0 - IPart= 14 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 5 NShTot= 177 NBatch= 33 AvBLen= 5.4 - IPart= 18 NShTot= 149 NBatch= 21 AvBLen= 7.1 - IPart= 11 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 4 NShTot= 179 NBatch= 35 AvBLen= 5.1 - IPart= 3 NShTot= 188 NBatch= 44 AvBLen= 4.3 - IPart= 12 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 15 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 17 NShTot= 149 NBatch= 21 AvBLen= 7.1 - IPart= 6 NShTot= 174 NBatch= 30 AvBLen= 5.8 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 16. - PRISM was handed 33477570 working-precision words and 3042 shell-pairs - PRISM was handed 33477570 working-precision words and 3042 shell-pairs - PRISM was handed 33477570 working-precision words and 3042 shell-pairs - PRISM was handed 33477570 working-precision words and 3042 shell-pairs - PRISM was handed 33477570 working-precision words and 3042 shell-pairs - PRISM was handed 33477570 working-precision words and 3042 shell-pairs - PRISM was handed 33477570 working-precision words and 3042 shell-pairs - PRISM was handed 33477570 working-precision words and 3042 shell-pairs - PRISM was handed 33477570 working-precision words and 3042 shell-pairs - PRISM was handed 33477570 working-precision words and 3042 shell-pairs - PRISM was handed 33477570 working-precision words and 3042 shell-pairs - PRISM was handed 33477570 working-precision words and 3042 shell-pairs - PRISM was handed 33477570 working-precision words and 3042 shell-pairs - PRISM was handed 33477570 working-precision words and 3042 shell-pairs - PRISM was handed 33477570 working-precision words and 3042 shell-pairs - PRISM was handed 33477570 working-precision words and 3042 shell-pairs - PRISM was handed 33477570 working-precision words and 3042 shell-pairs - PRISM was handed 33477570 working-precision words and 3042 shell-pairs - PRISM was handed 33477570 working-precision words and 3042 shell-pairs - PRISM was handed 33477570 working-precision words and 3042 shell-pairs - IPart= 18 NShTot= 1474 NBatch= 134 AvBLen= 11.0 - IPart= 8 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 5 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 9 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 2 NShTot= 1914 NBatch= 174 AvBLen= 11.0 - IPart= 6 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 16 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 19 NShTot= 1430 NBatch= 130 AvBLen= 11.0 - IPart= 0 NShTot= 2024 NBatch= 184 AvBLen= 11.0 - IPart= 11 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 4 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 13 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 17 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 3 NShTot= 1892 NBatch= 172 AvBLen= 11.0 - IPart= 14 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 12 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 10 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 15 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 1 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 7 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - PrSmSu: NxtVal= 321. - Force l701 out - I= 0 X= -5.337239282023D-01 Y= 6.981790761396D-01 Z= 2.688301989235D-01 - I= 1 X= 3.746676781342D+00 Y= 7.285210658401D+00 Z= 2.536949067647D+00 - I= 2 X= -6.567277012164D+00 Y= -9.273352677733D+00 Z= -3.692513019668D+00 - I= 3 X= 2.818521615864D+00 Y= 1.678873267454D+00 Z= -5.360049493373D-01 - I= 4 X= 1.703340229310D+00 Y= -2.277507001085D+00 Z= 6.809853092985D-01 - I= 5 X= 2.554701666469D+00 Y= 3.479106041167D-01 Z= 1.281668806921D+00 - I= 6 X= -8.526856864737D-01 Y= 2.637411388052D+00 Z= 3.932688146901D-01 - I= 7 X= 1.026108128391D+00 Y= 2.521215581440D-01 Z= -2.675173998042D+00 - I= 8 X= -5.665104002264D-01 Y= -3.340703789416D-01 Z= 2.838481818164D+00 - I= 9 X= 1.366579376731D+00 Y= -2.640038340119D+00 Z= -4.354553495440D-01 - I= 10 X= -3.113692004221D+00 Y= 2.757710605247D+00 Z= 1.050720861951D+00 - I= 11 X= -2.115762695021D+00 Y= -4.342696835357D-01 Z= -1.442927362081D+00 - Leave Link 701 at Thu May 23 13:43:13 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:43:13 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670736351 working-precision words and 3213 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5163291 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473403 working-precision words and 3213 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33473403 working-precision words and 3213 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33473403 working-precision words and 3213 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473403 working-precision words and 3213 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473403 working-precision words and 3213 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473403 working-precision words and 3213 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33473403 working-precision words and 3213 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473403 working-precision words and 3213 shell-pairs - PrismC was handed 33473403 working-precision words and 3213 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473403 working-precision words and 3213 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473403 working-precision words and 3213 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473403 working-precision words and 3213 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33473403 working-precision words and 3213 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473403 working-precision words and 3213 shell-pairs - PrismC was handed 33473403 working-precision words and 3213 shell-pairs - PrismC was handed 33473403 working-precision words and 3213 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33473403 working-precision words and 3213 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473403 working-precision words and 3213 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473403 working-precision words and 3213 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33473403 working-precision words and 3213 shell-pairs - IPart= 15 NShTot= 208091 NShNF= 208091 NShFF= 0 MinMC= 7 - NShCPU= 208091 NBCPU= 4491 AvBCPU= 46.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 245926 NShNF= 245926 NShFF= 0 MinMC= 7 - NShCPU= 245926 NBCPU= 5887 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 142962 NShNF= 142962 NShFF= 0 MinMC= 7 - NShCPU= 142962 NBCPU= 3885 AvBCPU= 36.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 186757 NShNF= 186757 NShFF= 0 MinMC= 7 - NShCPU= 186757 NBCPU= 4505 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 212548 NShNF= 212548 NShFF= 0 MinMC= 7 - NShCPU= 212548 NBCPU= 4652 AvBCPU= 45.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 228568 NShNF= 228568 NShFF= 0 MinMC= 7 - NShCPU= 228568 NBCPU= 6020 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 157452 NShNF= 157452 NShFF= 0 MinMC= 7 - NShCPU= 157452 NBCPU= 3844 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 183623 NShNF= 183623 NShFF= 0 MinMC= 7 - NShCPU= 183623 NBCPU= 4387 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 148064 NShNF= 148064 NShFF= 0 MinMC= 7 - NShCPU= 148064 NBCPU= 3477 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 181872 NShNF= 181872 NShFF= 0 MinMC= 7 - NShCPU= 181872 NBCPU= 4719 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 255994 NShNF= 255994 NShFF= 0 MinMC= 7 - NShCPU= 255994 NBCPU= 6170 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 153732 NShNF= 153732 NShFF= 0 MinMC= 7 - NShCPU= 153732 NBCPU= 4044 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 145332 NShNF= 145332 NShFF= 0 MinMC= 7 - NShCPU= 145332 NBCPU= 3861 AvBCPU= 37.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 212245 NShNF= 212245 NShFF= 0 MinMC= 7 - NShCPU= 212245 NBCPU= 4425 AvBCPU= 48.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 225077 NShNF= 225077 NShFF= 0 MinMC= 7 - NShCPU= 225077 NBCPU= 4265 AvBCPU= 52.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 221323 NShNF= 221323 NShFF= 0 MinMC= 7 - NShCPU= 221323 NBCPU= 4363 AvBCPU= 50.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 211218 NShNF= 211218 NShFF= 0 MinMC= 7 - NShCPU= 211218 NBCPU= 4480 AvBCPU= 47.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 195411 NShNF= 195411 NShFF= 0 MinMC= 7 - NShCPU= 195411 NBCPU= 4649 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 297259 NShNF= 297259 NShFF= 0 MinMC= 7 - NShCPU= 297259 NBCPU= 6155 AvBCPU= 48.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 176516 NShNF= 176516 NShFF= 0 MinMC= 7 - NShCPU= 176516 NBCPU= 4155 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5565441 LenVP= 33473404 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 5 14227 of 16182 points in 15 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10760 of 12614 points in 13 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9701 of 10866 points in 11 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11396 of 13640 points in 14 batches and 80 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 9687 of 10430 points in 10 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 9441 of 10788 points in 13 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10058 of 10662 points in 11 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11107 of 11968 points in 10 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11267 of 11800 points in 11 batches and 43 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11341 of 11828 points in 11 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9298 of 9826 points in 9 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 14325 of 16448 points in 16 batches and 103 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11504 of 13168 points in 12 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 12173 of 13472 points in 11 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11137 of 11686 points in 8 batches and 34 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 9935 of 10676 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10814 of 11470 points in 9 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 9612 of 10128 points in 9 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 15723 of 16998 points in 14 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 12102 of 13008 points in 12 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -5.337239282023D-01 Y= 6.981790761396D-01 Z= 2.688301989235D-01 - I= 1 X= 9.055823116263D-03 Y= -7.271529956174D-04 Z= -3.348279773201D-04 - I= 2 X= -3.827911642795D-03 Y= 6.022602282501D-03 Z= 2.475904151564D-03 - I= 3 X= 2.356061263367D-04 Y= -1.974155274018D-04 Z= -7.590595585583D-05 - I= 4 X= -7.010163204946D-05 Y= 5.217303826481D-04 Z= 6.335463195560D-04 - I= 5 X= 1.554989504817D-04 Y= -4.036429005505D-05 Z= -1.958096316956D-05 - I= 6 X= 1.995049439074D-05 Y= -2.373795956352D-04 Z= -8.817501590991D-05 - I= 7 X= 8.264092000609D-05 Y= 5.951575564156D-05 Z= -7.110537279642D-05 - I= 8 X= -3.173905279502D-04 Y= -1.481316458104D-04 Z= -3.944593803187D-04 - I= 9 X= 1.587685719413D-04 Y= 4.638714060423D-06 Z= -2.419126486726D-04 - I= 10 X= -4.817376183290D-03 Y= -5.987926606836D-03 Z= -2.301135275734D-03 - I= 11 X= -6.755081933205D-04 Y= 7.298835265223D-04 Z= 4.176521186019D-04 - Leave Link 703 at Thu May 23 13:43:17 2019, MaxMem= 671088640 cpu: 81.6 elap: 4.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-5.33723928D-01 6.98179076D-01 2.68830199D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.009055823 -0.000727153 -0.000334828 - 2 8 -0.003827912 0.006022602 0.002475904 - 3 6 0.000235606 -0.000197416 -0.000075906 - 4 6 -0.000070102 0.000521730 0.000633546 - 5 1 0.000155499 -0.000040364 -0.000019581 - 6 1 0.000019950 -0.000237380 -0.000088175 - 7 1 0.000082641 0.000059516 -0.000071105 - 8 1 -0.000317391 -0.000148132 -0.000394459 - 9 1 0.000158769 0.000004639 -0.000241913 - 10 1 -0.004817376 -0.005987927 -0.002301135 - 11 1 -0.000675508 0.000729884 0.000417652 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.009055823 RMS 0.002501342 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.008996823 -0.000879086 -0.000966008 - 2 8 -0.003503987 0.002837348 0.006060221 - 3 6 0.000225062 -0.000094181 -0.000201797 - 4 6 -0.000018457 0.000648791 0.000507176 - 5 1 0.000152887 -0.000029563 -0.000044095 - 6 1 0.000007996 -0.000094812 -0.000235518 - 7 1 0.000080090 -0.000074363 0.000059020 - 8 1 -0.000343708 -0.000378711 -0.000129311 - 9 1 0.000144646 -0.000250573 0.000006441 - 10 1 -0.005112310 -0.002158403 -0.005793374 - 11 1 -0.000629043 0.000473551 0.000737244 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.008996823 RMS 0.002501342 - Final forces over variables, Energy=-2.30710690D+02: - 4.86663266D-03-2.33689896D-04 7.88915139D-04-9.86039568D-06 - -1.26298470D-04 2.14701996D-04-8.96344825D-05 3.24234511D-04 - -1.34295150D-04-9.74256993D-05 8.66919961D-03-7.52694684D-03 - -2.90008468D-03-4.53510118D-05 1.29190633D-04-1.23960815D-04 - -7.86153552D-05 9.99142766D-05 2.12932187D-05-4.35374000D-04 - 6.28985016D-04-7.83440112D-04-1.44167630D-04 5.94786671D-04 - 1.70617191D-04-8.57944857D-04-9.75233264D-05-3.76589646D-04 - 1.65603872D-04-1.56354778D-05 3.46984410D-05-7.94279203D-05 - 2.68768882D-05 7.72108070D-05-3.69155543D-05-3.81361848D-06 - 4.65203003D-05-6.76060610D-05 5.76476392D-04-4.74121298D-05 - 1.73335199D-04 - Leave Link 716 at Thu May 23 13:43:17 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.008037019 RMS 0.001877289 - Search for a saddle point. - Step number 9 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 7 8 9 - ITU= 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00482 0.00008 0.00045 0.00178 0.00405 - Eigenvalues --- 0.00997 0.02053 0.03113 0.03944 0.04503 - Eigenvalues --- 0.04549 0.08604 0.09056 0.11368 0.11606 - Eigenvalues --- 0.11964 0.16133 0.16439 0.29607 0.33708 - Eigenvalues --- 0.33910 0.34259 0.34898 0.35140 0.36544 - Eigenvalues --- 0.48130 0.52315 - Eigenvectors required to have negative eigenvalues: - D13 D14 D15 A3 A2 - 1 -0.46678 -0.46228 -0.45972 0.37068 -0.32014 - D2 A1 D1 A16 R3 - 1 0.19389 0.17533 -0.13758 -0.11990 0.11466 - RFO step: Lambda0=1.033835603D-03 Lambda=-2.56169061D-03. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.18719644 RMS(Int)= 0.04404846 - Iteration 2 RMS(Cart)= 0.11361592 RMS(Int)= 0.00356417 - Iteration 3 RMS(Cart)= 0.00511996 RMS(Int)= 0.00097928 - Iteration 4 RMS(Cart)= 0.00001565 RMS(Int)= 0.00097922 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097922 - ITry= 1 IFail=0 DXMaxC= 7.68D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47434 0.00449 0.00000 -0.00176 -0.00176 2.47258 - R2 1.83682 -0.00023 0.00000 0.00057 0.00057 1.83739 - R3 4.74770 0.00074 0.00000 0.13001 0.13001 4.87772 - R4 2.87875 -0.00000 0.00000 0.00004 0.00004 2.87879 - R5 2.05988 -0.00012 0.00000 -0.00024 -0.00024 2.05964 - R6 2.05930 0.00023 0.00000 0.00049 0.00049 2.05979 - R7 2.05970 -0.00009 0.00000 -0.00025 -0.00025 2.05945 - R8 2.05896 0.00031 0.00000 0.00109 0.00109 2.06006 - R9 2.05986 -0.00012 0.00000 -0.00054 -0.00054 2.05932 - R10 2.05701 -0.00009 0.00000 -0.00007 -0.00007 2.05694 - A1 1.78395 0.00804 0.00000 0.06506 0.06116 1.84512 - A2 1.35977 -0.00699 0.00000 -0.02775 -0.03147 1.32830 - A3 3.13611 -0.00269 0.00000 -0.09724 -0.09798 3.03813 - A4 1.94609 -0.00003 0.00000 0.00101 0.00101 1.94710 - A5 1.93702 0.00013 0.00000 -0.00271 -0.00271 1.93431 - A6 1.94141 -0.00012 0.00000 0.00022 0.00022 1.94163 - A7 1.88111 -0.00009 0.00000 0.00031 0.00031 1.88141 - A8 1.87788 0.00009 0.00000 0.00082 0.00082 1.87870 - A9 1.87733 0.00002 0.00000 0.00044 0.00044 1.87777 - A10 1.94344 -0.00042 0.00000 -0.00558 -0.00559 1.93785 - A11 1.93859 0.00061 0.00000 0.00573 0.00575 1.94434 - A12 1.94309 -0.00077 0.00000 -0.00816 -0.00818 1.93491 - A13 1.88116 -0.00014 0.00000 -0.00003 -0.00003 1.88112 - A14 1.86943 0.00057 0.00000 0.00209 0.00204 1.87146 - A15 1.88510 0.00018 0.00000 0.00639 0.00640 1.89150 - A16 2.18909 -0.00087 0.00000 -0.23100 -0.23100 1.95809 - D1 1.96902 -0.00010 0.00000 -0.09731 -0.09885 1.87017 - D2 -2.50555 -0.00034 0.00000 -0.04157 -0.04349 -2.54904 - D3 -0.53544 0.00013 0.00000 -0.11930 -0.11738 -0.65282 - D4 1.03934 -0.00001 0.00000 -0.00192 -0.00193 1.03740 - D5 -1.05741 0.00003 0.00000 -0.00200 -0.00200 -1.05941 - D6 3.12426 -0.00008 0.00000 -0.00848 -0.00846 3.11580 - D7 -1.05806 0.00003 0.00000 -0.00115 -0.00116 -1.05922 - D8 3.12838 0.00008 0.00000 -0.00123 -0.00123 3.12715 - D9 1.02686 -0.00004 0.00000 -0.00771 -0.00769 1.01917 - D10 3.13563 0.00000 0.00000 -0.00005 -0.00006 3.13557 - D11 1.03888 0.00005 0.00000 -0.00013 -0.00013 1.03876 - D12 -1.06263 -0.00007 0.00000 -0.00660 -0.00659 -1.06922 - D13 -1.39453 0.00057 0.00000 0.33215 0.33215 -1.06238 - D14 0.73388 -0.00004 0.00000 0.32169 0.32168 1.05556 - D15 2.75591 0.00018 0.00000 0.32590 0.32592 3.08183 - Item Value Threshold Converged? - Maximum Force 0.008037 0.000450 NO - RMS Force 0.001877 0.000300 NO - Maximum Displacement 0.768468 0.001800 NO - RMS Displacement 0.283615 0.001200 NO - Predicted change in Energy=-9.999256D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:43:17 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.291442 -0.288945 -0.665664 - 2 8 0 1.994866 -0.077487 0.417146 - 3 6 0 -2.021258 0.119957 -0.390716 - 4 6 0 -1.411937 -0.217477 0.964120 - 5 1 0 -2.945283 -0.431797 -0.562917 - 6 1 0 -1.331234 -0.125587 -1.197973 - 7 1 0 -2.251966 1.182376 -0.466428 - 8 1 0 -1.188192 -1.281822 1.038294 - 9 1 0 -2.088652 0.037909 1.779213 - 10 1 0 1.922613 -0.612326 -1.330813 - 11 1 0 -0.477019 0.319628 1.113286 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308434 0.000000 - 3 C 3.349145 4.101326 0.000000 - 4 C 3.157461 3.453272 1.523389 0.000000 - 5 H 4.240377 5.048874 1.089912 2.174609 0.000000 - 6 H 2.681132 3.697819 1.089995 2.165549 1.761310 - 7 H 3.841903 4.517028 1.089813 2.170646 1.759418 - 8 H 3.168259 3.459496 2.168190 1.090135 2.524635 - 9 H 4.184411 4.306236 2.172525 1.089745 2.537718 - 10 H 0.972304 1.829381 4.119968 4.067167 4.931396 - 11 H 2.581177 2.598563 2.164847 1.088487 3.076788 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758884 0.000000 - 8 H 2.521553 3.077023 0.000000 - 9 H 3.076370 2.525744 1.761102 0.000000 - 10 H 3.292732 4.625497 3.967115 5.117159 0.000000 - 11 H 2.503960 2.527897 1.753863 1.766406 3.549703 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 1.22D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.428863 0.597367 0.116982 - 2 8 0 -2.028641 -0.528039 -0.175810 - 3 6 0 1.911675 0.608608 -0.122709 - 4 6 0 1.400259 -0.804611 0.126249 - 5 1 0 2.789132 0.829836 0.484774 - 6 1 0 1.145658 1.345902 0.117509 - 7 1 0 2.188859 0.750038 -1.167151 - 8 1 0 1.129781 -0.944034 1.173052 - 9 1 0 2.154178 -1.550339 -0.124825 - 10 1 0 -2.128488 1.194419 0.432306 - 11 1 0 0.509312 -1.004432 -0.466279 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.1468160 2.6018400 2.2873161 - Leave Link 202 at Thu May 23 13:43:17 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 120.8201222360 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:43:17 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:43:18 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:43:18 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999619 -0.022981 -0.004925 -0.014465 Ang= -3.16 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652650385689 - Leave Link 401 at Thu May 23 13:43:18 2019, MaxMem= 671088640 cpu: 11.2 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.668003673800 - DIIS: error= 1.56D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.668003673800 IErMin= 1 ErrMin= 1.56D-02 - ErrMax= 1.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-01 BMatP= 1.19D-01 - IDIUse=3 WtCom= 8.44D-01 WtEn= 1.56D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.49D-03 MaxDP=3.41D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.545909753449 Delta-E= 0.122093920350 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.78D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.668003673800 IErMin= 1 ErrMin= 1.56D-02 - ErrMax= 4.78D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.71D-01 BMatP= 1.19D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.870D+00 0.130D+00 - Coeff: 0.870D+00 0.130D+00 - Gap= 0.468 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=6.96D-04 MaxDP=1.45D-02 DE= 1.22D-01 OVMax= 1.34D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.707438351195 Delta-E= -0.161528597746 Rises=F Damp=F - DIIS: error= 5.08D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.707438351195 IErMin= 3 ErrMin= 5.08D-03 - ErrMax= 5.08D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-02 BMatP= 1.19D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.971D-01 0.973D-01 0.100D+01 - Coeff: -0.971D-01 0.973D-01 0.100D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.13D-04 MaxDP=4.46D-03 DE=-1.62D-01 OVMax= 2.14D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711150520341 Delta-E= -0.003712169146 Rises=F Damp=F - DIIS: error= 9.75D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711150520341 IErMin= 4 ErrMin= 9.75D-04 - ErrMax= 9.75D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.18D-04 BMatP= 1.19D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.270D-01-0.676D-03 0.145D+00 0.883D+00 - Coeff: -0.270D-01-0.676D-03 0.145D+00 0.883D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=4.23D-05 MaxDP=1.13D-03 DE=-3.71D-03 OVMax= 6.03D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711330105510 Delta-E= -0.000179585169 Rises=F Damp=F - DIIS: error= 3.77D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711330105510 IErMin= 5 ErrMin= 3.77D-04 - ErrMax= 3.77D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.10D-05 BMatP= 5.18D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.382D-03-0.429D-02-0.357D-01 0.152D+00 0.888D+00 - Coeff: -0.382D-03-0.429D-02-0.357D-01 0.152D+00 0.888D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=2.14D-05 MaxDP=8.05D-04 DE=-1.80D-04 OVMax= 4.21D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711363277066 Delta-E= -0.000033171555 Rises=F Damp=F - DIIS: error= 2.92D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711363277066 IErMin= 6 ErrMin= 2.92D-04 - ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.29D-05 BMatP= 6.10D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.292D-02-0.132D-02-0.317D-01-0.479D-01 0.365D+00 0.713D+00 - Coeff: 0.292D-02-0.132D-02-0.317D-01-0.479D-01 0.365D+00 0.713D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.28D-05 MaxDP=5.96D-04 DE=-3.32D-05 OVMax= 3.19D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711377471534 Delta-E= -0.000014194469 Rises=F Damp=F - DIIS: error= 1.43D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711377471534 IErMin= 7 ErrMin= 1.43D-04 - ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-05 BMatP= 2.29D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.160D-02 0.938D-03-0.264D-02-0.779D-01-0.196D+00 0.423D+00 - Coeff-Com: 0.851D+00 - Coeff: 0.160D-02 0.938D-03-0.264D-02-0.779D-01-0.196D+00 0.423D+00 - Coeff: 0.851D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.40D-05 MaxDP=7.19D-04 DE=-1.42D-05 OVMax= 4.18D-03 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711389276043 Delta-E= -0.000011804508 Rises=F Damp=F - DIIS: error= 1.22D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711389276043 IErMin= 8 ErrMin= 1.22D-04 - ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.70D-06 BMatP= 1.23D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.378D-03 0.192D-03 0.754D-02 0.112D-01-0.120D+00-0.961D-01 - Coeff-Com: -0.174D-01 0.122D+01 - Coeff: -0.378D-03 0.192D-03 0.754D-02 0.112D-01-0.120D+00-0.961D-01 - Coeff: -0.174D-01 0.122D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.32D-05 MaxDP=7.24D-04 DE=-1.18D-05 OVMax= 4.39D-03 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711397063183 Delta-E= -0.000007787141 Rises=F Damp=F - DIIS: error= 1.07D-04 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711397063183 IErMin= 9 ErrMin= 1.07D-04 - ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D-06 BMatP= 2.70D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.799D-03-0.217D-03 0.343D-02 0.333D-01 0.380D-01-0.187D+00 - Coeff-Com: -0.334D+00 0.300D+00 0.115D+01 - Coeff: -0.799D-03-0.217D-03 0.343D-02 0.333D-01 0.380D-01-0.187D+00 - Coeff: -0.334D+00 0.300D+00 0.115D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.28D-05 MaxDP=6.91D-04 DE=-7.79D-06 OVMax= 4.40D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711402971273 Delta-E= -0.000005908090 Rises=F Damp=F - DIIS: error= 8.66D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711402971273 IErMin=10 ErrMin= 8.66D-05 - ErrMax= 8.66D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.13D-07 BMatP= 1.61D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.960D-03-0.389D-04-0.105D-01-0.400D-01 0.880D-01 0.227D+00 - Coeff-Com: 0.357D+00-0.139D+01-0.116D+01 0.292D+01 - Coeff: 0.960D-03-0.389D-04-0.105D-01-0.400D-01 0.880D-01 0.227D+00 - Coeff: 0.357D+00-0.139D+01-0.116D+01 0.292D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.68D-05 MaxDP=1.41D-03 DE=-5.91D-06 OVMax= 9.29D-03 - - Cycle 11 Pass 0 IDiag 1: - E= -230.711410577843 Delta-E= -0.000007606569 Rises=F Damp=F - DIIS: error= 3.54D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711410577843 IErMin=11 ErrMin= 3.54D-05 - ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D-07 BMatP= 9.13D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.680D-04 0.785D-04 0.225D-02 0.317D-02-0.349D-01-0.350D-01 - Coeff-Com: -0.458D-02 0.367D+00-0.121D-01-0.992D+00 0.171D+01 - Coeff: -0.680D-04 0.785D-04 0.225D-02 0.317D-02-0.349D-01-0.350D-01 - Coeff: -0.458D-02 0.367D+00-0.121D-01-0.992D+00 0.171D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.37D-05 MaxDP=7.05D-04 DE=-7.61D-06 OVMax= 4.73D-03 - - Cycle 12 Pass 0 IDiag 1: - E= -230.711411941213 Delta-E= -0.000001363371 Rises=F Damp=F - DIIS: error= 7.71D-06 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.711411941213 IErMin=12 ErrMin= 7.71D-06 - ErrMax= 7.71D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.88D-08 BMatP= 1.80D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.189D-03 0.231D-04 0.240D-02 0.762D-02-0.220D-01-0.592D-01 - Coeff-Com: -0.491D-01 0.330D+00 0.213D+00-0.759D+00 0.379D+00 0.958D+00 - Coeff: -0.189D-03 0.231D-04 0.240D-02 0.762D-02-0.220D-01-0.592D-01 - Coeff: -0.491D-01 0.330D+00 0.213D+00-0.759D+00 0.379D+00 0.958D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.70D-06 MaxDP=1.35D-04 DE=-1.36D-06 OVMax= 9.19D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 13 Pass 1 IDiag 1: - E= -230.711442218111 Delta-E= -0.000030276898 Rises=F Damp=F - DIIS: error= 1.84D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711442218111 IErMin= 1 ErrMin= 1.84D-05 - ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.44D-07 BMatP= 5.44D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.70D-06 MaxDP=1.35D-04 DE=-3.03D-05 OVMax= 7.55D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711442312434 Delta-E= -0.000000094323 Rises=F Damp=F - DIIS: error= 8.26D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711442312434 IErMin= 2 ErrMin= 8.26D-06 - ErrMax= 8.26D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.64D-08 BMatP= 5.44D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.152D-01 0.985D+00 - Coeff: 0.152D-01 0.985D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.21D-07 MaxDP=2.87D-05 DE=-9.43D-08 OVMax= 8.71D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711442313321 Delta-E= -0.000000000887 Rises=F Damp=F - DIIS: error= 8.98D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711442313321 IErMin= 2 ErrMin= 8.26D-06 - ErrMax= 8.98D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.62D-08 BMatP= 2.64D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.356D-01 0.597D+00 0.439D+00 - Coeff: -0.356D-01 0.597D+00 0.439D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.14D-07 MaxDP=9.65D-06 DE=-8.87D-10 OVMax= 2.29D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711442320880 Delta-E= -0.000000007559 Rises=F Damp=F - DIIS: error= 2.37D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711442320880 IErMin= 4 ErrMin= 2.37D-06 - ErrMax= 2.37D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-09 BMatP= 2.64D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.111D-01 0.989D-01 0.826D-01 0.830D+00 - Coeff: -0.111D-01 0.989D-01 0.826D-01 0.830D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.03D-07 MaxDP=5.37D-06 DE=-7.56D-09 OVMax= 2.54D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711442321809 Delta-E= -0.000000000929 Rises=F Damp=F - DIIS: error= 1.19D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711442321809 IErMin= 5 ErrMin= 1.19D-06 - ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.78D-10 BMatP= 1.09D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.730D-02-0.144D+00-0.150D+00 0.321D+00 0.965D+00 - Coeff: 0.730D-02-0.144D+00-0.150D+00 0.321D+00 0.965D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.20D-07 MaxDP=4.94D-06 DE=-9.29D-10 OVMax= 3.42D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711442322663 Delta-E= -0.000000000854 Rises=F Damp=F - DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711442322663 IErMin= 6 ErrMin= 1.05D-06 - ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.09D-10 BMatP= 7.78D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.250D-02-0.908D-02-0.298D-01-0.254D+00-0.256D+00 0.155D+01 - Coeff: 0.250D-02-0.908D-02-0.298D-01-0.254D+00-0.256D+00 0.155D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.44D-07 MaxDP=6.63D-06 DE=-8.54D-10 OVMax= 4.61D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711442323348 Delta-E= -0.000000000685 Rises=F Damp=F - DIIS: error= 8.21D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711442323348 IErMin= 7 ErrMin= 8.21D-07 - ErrMax= 8.21D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.87D-11 BMatP= 2.09D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.168D-02 0.394D-01 0.397D-01-0.734D-01-0.267D+00-0.219D-01 - Coeff-Com: 0.129D+01 - Coeff: -0.168D-02 0.394D-01 0.397D-01-0.734D-01-0.267D+00-0.219D-01 - Coeff: 0.129D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.01D-07 MaxDP=5.13D-06 DE=-6.85D-10 OVMax= 3.45D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711442323694 Delta-E= -0.000000000347 Rises=F Damp=F - DIIS: error= 6.35D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711442323694 IErMin= 8 ErrMin= 6.35D-07 - ErrMax= 6.35D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.46D-11 BMatP= 8.87D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.111D-02 0.276D-03 0.182D-01 0.129D+00 0.198D+00-0.859D+00 - Coeff-Com: -0.191D+00 0.171D+01 - Coeff: -0.111D-02 0.276D-03 0.182D-01 0.129D+00 0.198D+00-0.859D+00 - Coeff: -0.191D+00 0.171D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.22D-07 MaxDP=6.31D-06 DE=-3.47D-10 OVMax= 4.20D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711442324003 Delta-E= -0.000000000309 Rises=F Damp=F - DIIS: error= 3.96D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711442324003 IErMin= 9 ErrMin= 3.96D-07 - ErrMax= 3.96D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.72D-11 BMatP= 5.46D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.203D-02-0.480D-01-0.343D-01 0.925D-01 0.382D+00-0.222D+00 - Coeff-Com: -0.138D+01 0.520D+00 0.169D+01 - Coeff: 0.203D-02-0.480D-01-0.343D-01 0.925D-01 0.382D+00-0.222D+00 - Coeff: -0.138D+01 0.520D+00 0.169D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.57D-07 MaxDP=8.24D-06 DE=-3.09D-10 OVMax= 5.44D-05 - - Cycle 22 Pass 1 IDiag 1: - E= -230.711442324193 Delta-E= -0.000000000190 Rises=F Damp=F - DIIS: error= 8.98D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711442324193 IErMin=10 ErrMin= 8.98D-08 - ErrMax= 8.98D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.57D-12 BMatP= 2.72D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.733D-04 0.470D-02 0.214D-02-0.436D-01-0.789D-01 0.204D+00 - Coeff-Com: 0.189D+00-0.423D+00-0.189D+00 0.133D+01 - Coeff: 0.733D-04 0.470D-02 0.214D-02-0.436D-01-0.789D-01 0.204D+00 - Coeff: 0.189D+00-0.423D+00-0.189D+00 0.133D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.53D-08 MaxDP=2.36D-06 DE=-1.90D-10 OVMax= 1.56D-05 - - Cycle 23 Pass 1 IDiag 1: - E= -230.711442324209 Delta-E= -0.000000000016 Rises=F Damp=F - DIIS: error= 1.97D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711442324209 IErMin=11 ErrMin= 1.97D-08 - ErrMax= 1.97D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.59D-13 BMatP= 2.57D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.224D-03 0.599D-02 0.461D-02-0.166D-01-0.499D-01 0.446D-01 - Coeff-Com: 0.175D+00-0.914D-01-0.225D+00 0.134D+00 0.102D+01 - Coeff: -0.224D-03 0.599D-02 0.461D-02-0.166D-01-0.499D-01 0.446D-01 - Coeff: 0.175D+00-0.914D-01-0.225D+00 0.134D+00 0.102D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.77D-09 MaxDP=3.43D-07 DE=-1.60D-11 OVMax= 2.24D-06 - - SCF Done: E(UM062X) = -230.711442324 A.U. after 23 cycles - NFock= 23 Conv=0.68D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295041673488D+02 PE=-7.827567125413D+02 EE= 2.017209806322D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 13:44:10 2019, MaxMem= 671088640 cpu: 695.6 elap: 52.1 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.77D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670710736 working-precision words and 3259 shell-pairs - IPart= 0 NShTot= 3259 NBatch= 60 AvBLen= 54.3 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461679 working-precision words and 3378 shell-pairs - PRISM was handed 33461679 working-precision words and 3378 shell-pairs - PRISM was handed 33461679 working-precision words and 3378 shell-pairs - PRISM was handed 33461679 working-precision words and 3378 shell-pairs - PRISM was handed 33461679 working-precision words and 3378 shell-pairs - PRISM was handed 33461679 working-precision words and 3378 shell-pairs - PRISM was handed 33461679 working-precision words and 3378 shell-pairs - PRISM was handed 33461679 working-precision words and 3378 shell-pairs - PRISM was handed 33461679 working-precision words and 3378 shell-pairs - PRISM was handed 33461679 working-precision words and 3378 shell-pairs - PRISM was handed 33461679 working-precision words and 3378 shell-pairs - PRISM was handed 33461679 working-precision words and 3378 shell-pairs - PRISM was handed 33461679 working-precision words and 3378 shell-pairs - PRISM was handed 33461679 working-precision words and 3378 shell-pairs - PRISM was handed 33461679 working-precision words and 3378 shell-pairs - PRISM was handed 33461679 working-precision words and 3378 shell-pairs - PRISM was handed 33461679 working-precision words and 3378 shell-pairs - PRISM was handed 33461679 working-precision words and 3378 shell-pairs - PRISM was handed 33461679 working-precision words and 3378 shell-pairs - PRISM was handed 33461679 working-precision words and 3378 shell-pairs - IPart= 4 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 0 NShTot= 207 NBatch= 61 AvBLen= 3.4 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 2 NShTot= 194 NBatch= 51 AvBLen= 3.8 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 3 NShTot= 187 NBatch= 44 AvBLen= 4.3 - IPart= 1 NShTot= 201 NBatch= 57 AvBLen= 3.5 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 7 NShTot= 171 NBatch= 30 AvBLen= 5.7 - IPart= 8 NShTot= 170 NBatch= 29 AvBLen= 5.9 - IPart= 10 NShTot= 164 NBatch= 25 AvBLen= 6.6 - IPart= 15 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 19 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475708 working-precision words and 3129 shell-pairs - PRISM was handed 33475708 working-precision words and 3129 shell-pairs - PRISM was handed 33475708 working-precision words and 3129 shell-pairs - PRISM was handed 33475708 working-precision words and 3129 shell-pairs - PRISM was handed 33475708 working-precision words and 3129 shell-pairs - PRISM was handed 33475708 working-precision words and 3129 shell-pairs - PRISM was handed 33475708 working-precision words and 3129 shell-pairs - PRISM was handed 33475708 working-precision words and 3129 shell-pairs - PRISM was handed 33475708 working-precision words and 3129 shell-pairs - PRISM was handed 33475708 working-precision words and 3129 shell-pairs - PRISM was handed 33475708 working-precision words and 3129 shell-pairs - PRISM was handed 33475708 working-precision words and 3129 shell-pairs - PRISM was handed 33475708 working-precision words and 3129 shell-pairs - PRISM was handed 33475708 working-precision words and 3129 shell-pairs - PRISM was handed 33475708 working-precision words and 3129 shell-pairs - PRISM was handed 33475708 working-precision words and 3129 shell-pairs - PRISM was handed 33475708 working-precision words and 3129 shell-pairs - PRISM was handed 33475708 working-precision words and 3129 shell-pairs - PRISM was handed 33475708 working-precision words and 3129 shell-pairs - PRISM was handed 33475708 working-precision words and 3129 shell-pairs - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 15 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 13 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 1 NShTot= 2035 NBatch= 185 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 12 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 5 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 3 NShTot= 1925 NBatch= 175 AvBLen= 11.0 - IPart= 0 NShTot= 2090 NBatch= 190 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 19 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 14 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 16 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -4.567755861816D-01 Y= 7.351151482662D-01 Z= 3.003560195565D-01 - I= 1 X= 3.524106538444D+00 Y= 7.097474329197D+00 Z= 1.235426037859D+00 - I= 2 X= -7.465338258826D+00 Y= -9.391797496788D+00 Z= -2.604867268776D+00 - I= 3 X= 2.828287841401D+00 Y= 1.938821618644D+00 Z= -3.911489493986D-01 - I= 4 X= 2.237029642310D+00 Y= -2.622669451567D+00 Z= 4.435295700692D-01 - I= 5 X= 2.410459738164D+00 Y= 8.714420115789D-01 Z= 1.419635287816D+00 - I= 6 X= -1.386860473749D+00 Y= 2.338051646633D+00 Z= 5.690752945984D-01 - I= 7 X= 1.019244152154D+00 Y= 6.786478678305D-01 Z= -2.665823242018D+00 - I= 8 X= -5.106760512392D-01 Y= -7.586131823015D-01 Z= 2.780743359796D+00 - I= 9 X= 1.976370697973D+00 Y= -2.241613971335D+00 Z= -5.968578064548D-01 - I= 10 X= -2.681080368708D+00 Y= 3.073224651280D+00 Z= 1.349837165904D+00 - I= 11 X= -1.951543457924D+00 Y= -9.829680231715D-01 Z= -1.539549449397D+00 - Leave Link 701 at Thu May 23 13:44:11 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:44:11 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670733264 working-precision words and 3262 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5321953 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471917 working-precision words and 3262 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471917 working-precision words and 3262 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471917 working-precision words and 3262 shell-pairs - PrismC was handed 33471917 working-precision words and 3262 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471917 working-precision words and 3262 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471917 working-precision words and 3262 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471917 working-precision words and 3262 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471917 working-precision words and 3262 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471917 working-precision words and 3262 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471917 working-precision words and 3262 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471917 working-precision words and 3262 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471917 working-precision words and 3262 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471917 working-precision words and 3262 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471917 working-precision words and 3262 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471917 working-precision words and 3262 shell-pairs - PrismC was handed 33471917 working-precision words and 3262 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471917 working-precision words and 3262 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471917 working-precision words and 3262 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471917 working-precision words and 3262 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471917 working-precision words and 3262 shell-pairs - IPart= 4 NShTot= 202892 NShNF= 202892 NShFF= 0 MinMC= 7 - NShCPU= 202892 NBCPU= 4891 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 194225 NShNF= 194225 NShFF= 0 MinMC= 7 - NShCPU= 194225 NBCPU= 4756 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 221810 NShNF= 221810 NShFF= 0 MinMC= 7 - NShCPU= 221810 NBCPU= 4526 AvBCPU= 49.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 197004 NShNF= 197004 NShFF= 0 MinMC= 7 - NShCPU= 197004 NBCPU= 4612 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 212311 NShNF= 212311 NShFF= 0 MinMC= 7 - NShCPU= 212311 NBCPU= 5106 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 189277 NShNF= 189277 NShFF= 0 MinMC= 7 - NShCPU= 189277 NBCPU= 4594 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 203755 NShNF= 203755 NShFF= 0 MinMC= 7 - NShCPU= 203755 NBCPU= 4971 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 195729 NShNF= 195729 NShFF= 0 MinMC= 7 - NShCPU= 195729 NBCPU= 4810 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 186574 NShNF= 186574 NShFF= 0 MinMC= 7 - NShCPU= 186574 NBCPU= 4721 AvBCPU= 39.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 192485 NShNF= 192485 NShFF= 0 MinMC= 7 - NShCPU= 192485 NBCPU= 4599 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 189224 NShNF= 189224 NShFF= 0 MinMC= 7 - NShCPU= 189224 NBCPU= 4710 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 396118 NShNF= 396118 NShFF= 0 MinMC= 7 - NShCPU= 396118 NBCPU= 8326 AvBCPU= 47.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 188835 NShNF= 188835 NShFF= 0 MinMC= 7 - NShCPU= 188835 NBCPU= 4713 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 214472 NShNF= 214472 NShFF= 0 MinMC= 7 - NShCPU= 214472 NBCPU= 4975 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 206945 NShNF= 206945 NShFF= 0 MinMC= 7 - NShCPU= 206945 NBCPU= 4470 AvBCPU= 46.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 215057 NShNF= 215057 NShFF= 0 MinMC= 7 - NShCPU= 215057 NBCPU= 4946 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 201390 NShNF= 201390 NShFF= 0 MinMC= 7 - NShCPU= 201390 NBCPU= 4681 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 212457 NShNF= 212457 NShFF= 0 MinMC= 7 - NShCPU= 212457 NBCPU= 4777 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 201976 NShNF= 201976 NShFF= 0 MinMC= 7 - NShCPU= 201976 NBCPU= 4940 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 218245 NShNF= 218245 NShFF= 0 MinMC= 7 - NShCPU= 218245 NBCPU= 5188 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5729281 LenVP= 33471918 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 17 9818 of 10894 points in 9 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10646 of 11926 points in 12 batches and 80 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11030 of 12074 points in 10 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 19214 of 21184 points in 19 batches and 99 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9047 of 9854 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10696 of 11708 points in 11 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11275 of 12362 points in 12 batches and 93 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 9388 of 10100 points in 11 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10052 of 10802 points in 10 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11023 of 12650 points in 13 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10255 of 10774 points in 9 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11502 of 13182 points in 13 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9873 of 10676 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10554 of 11110 points in 8 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10141 of 10724 points in 10 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10484 of 11336 points in 12 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 13124 of 15376 points in 14 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10362 of 11076 points in 9 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 14086 of 15502 points in 14 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 12420 of 13744 points in 12 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -4.567755861816D-01 Y= 7.351151482662D-01 Z= 3.003560195565D-01 - I= 1 X= 6.613234762187D-04 Y= -3.200519880133D-04 Z= -1.722274346694D-04 - I= 2 X= 1.296387013534D-04 Y= 1.541637469007D-04 Z= 1.076507553588D-04 - I= 3 X= -2.363610864666D-04 Y= -5.118855743256D-04 Z= -2.180184072047D-04 - I= 4 X= 3.868897834809D-04 Y= -8.046692683470D-04 Z= -2.250031253196D-04 - I= 5 X= -1.731267167333D-04 Y= 1.531794892907D-04 Z= 4.178393874588D-05 - I= 6 X= -4.919736865985D-04 Y= 3.577902198661D-04 Z= 1.230101593154D-04 - I= 7 X= -4.298183940632D-05 Y= 2.972885185015D-05 Z= 6.223998470478D-05 - I= 8 X= -4.548666240445D-05 Y= 8.876619964326D-05 Z= -3.331625502545D-05 - I= 9 X= 3.261778925467D-05 Y= -5.999042225113D-05 Z= 1.033810247780D-04 - I= 10 X= 1.147765437155D-04 Y= -4.158689254830D-05 Z= -8.440721391811D-05 - I= 11 X= -3.353163024393D-04 Y= 9.545556379883D-04 Z= 2.949065732141D-04 - Leave Link 703 at Thu May 23 13:44:16 2019, MaxMem= 671088640 cpu: 106.8 elap: 5.4 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-4.56775586D-01 7.35115148D-01 3.00356020D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000661323 -0.000320052 -0.000172227 - 2 8 0.000129639 0.000154164 0.000107651 - 3 6 -0.000236361 -0.000511886 -0.000218018 - 4 6 0.000386890 -0.000804669 -0.000225003 - 5 1 -0.000173127 0.000153179 0.000041784 - 6 1 -0.000491974 0.000357790 0.000123010 - 7 1 -0.000042982 0.000029729 0.000062240 - 8 1 -0.000045487 0.000088766 -0.000033316 - 9 1 0.000032618 -0.000059990 0.000103381 - 10 1 0.000114777 -0.000041587 -0.000084407 - 11 1 -0.000335316 0.000954556 0.000294907 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000954556 RMS 0.000322905 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000623104 -0.000191044 -0.000380378 - 2 8 0.000147270 0.000093949 0.000147127 - 3 6 -0.000288271 -0.000182677 -0.000498953 - 4 6 0.000308084 -0.000208145 -0.000842355 - 5 1 -0.000157712 0.000043617 0.000168544 - 6 1 -0.000454180 0.000131673 0.000401953 - 7 1 -0.000037015 0.000062948 0.000035673 - 8 1 -0.000039928 -0.000034901 0.000090808 - 9 1 0.000033231 0.000104172 -0.000058260 - 10 1 0.000106315 -0.000088172 -0.000054318 - 11 1 -0.000240900 0.000268580 0.000990159 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000990159 RMS 0.000322905 - Final forces over variables, Energy=-2.30711442D+02: - 4.48781731D-03-2.25490280D-04 7.40370620D-04-2.79035046D-06 - -1.21233773D-04 2.27000430D-04-8.77438654D-05 3.06952719D-04 - -1.19621773D-04-9.49317138D-05 8.03701924D-03-6.99279598D-03 - -2.68687022D-03-2.81369475D-05 1.28342633D-04-1.17615148D-04 - -8.84216292D-05 9.07347864D-05 1.60855911D-05-4.21783213D-04 - 6.06905382D-04-7.65282959D-04-1.37172707D-04 5.72679514D-04 - 1.75540497D-04-8.74313445D-04-9.79036109D-05-3.43410491D-04 - 1.31534639D-04-1.31361399D-05 3.42089227D-05-8.32271612D-05 - 3.08020165D-05 7.81470792D-05-3.92890048D-05 3.01906683D-06 - 5.03641295D-05-6.70719545D-05 5.70545707D-04-3.99964954D-05 - 1.80311065D-04 - Leave Link 716 at Thu May 23 13:44:16 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001685077 RMS 0.000483250 - Search for a saddle point. - Step number 10 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 6 7 9 10 - ITU= 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00570 -0.00130 0.00173 0.00213 0.00679 - Eigenvalues --- 0.01005 0.02199 0.03113 0.03989 0.04503 - Eigenvalues --- 0.04549 0.09010 0.09055 0.11382 0.11658 - Eigenvalues --- 0.11974 0.16129 0.16456 0.29610 0.33709 - Eigenvalues --- 0.33910 0.34263 0.34898 0.35142 0.36550 - Eigenvalues --- 0.48147 0.52325 - Eigenvectors required to have negative eigenvalues: - D2 D14 D15 D13 D1 - 1 -0.50435 0.41765 0.40497 0.39803 0.30926 - D3 A3 A1 A16 A2 - 1 -0.25606 0.17862 -0.14257 0.13425 0.11498 - Eigenvalue 2 is -1.30D-03 should be greater than 0.000000 Eigenvector: - A3 D3 D2 D13 D15 - 1 -0.54653 0.43045 0.34728 0.31426 0.29412 - D14 A2 A16 A1 D9 - 1 0.29011 0.27853 -0.12706 -0.10770 -0.05837 - RFO step: Lambda0=6.268121195D-06 Lambda=-1.66044891D-03. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.602 - Iteration 1 RMS(Cart)= 0.01831109 RMS(Int)= 0.06437921 - Iteration 2 RMS(Cart)= 0.00522844 RMS(Int)= 0.06232361 - Iteration 3 RMS(Cart)= 0.00476069 RMS(Int)= 0.06043190 - Iteration 4 RMS(Cart)= 0.00436103 RMS(Int)= 0.05868128 - Iteration 5 RMS(Cart)= 0.00402183 RMS(Int)= 0.05705889 - Iteration 6 RMS(Cart)= 0.00372598 RMS(Int)= 0.05555068 - Iteration 7 RMS(Cart)= 0.00346459 RMS(Int)= 0.05414368 - Iteration 8 RMS(Cart)= 0.00323212 RMS(Int)= 0.05282697 - Iteration 9 RMS(Cart)= 0.00302413 RMS(Int)= 0.05159127 - Iteration 10 RMS(Cart)= 0.00283704 RMS(Int)= 0.05042859 - Iteration 11 RMS(Cart)= 0.00266789 RMS(Int)= 0.04933206 - Iteration 12 RMS(Cart)= 0.00251425 RMS(Int)= 0.04829569 - Iteration 13 RMS(Cart)= 0.00237406 RMS(Int)= 0.04731427 - Iteration 14 RMS(Cart)= 0.00224561 RMS(Int)= 0.04638319 - Iteration 15 RMS(Cart)= 0.00212741 RMS(Int)= 0.04549837 - Iteration 16 RMS(Cart)= 0.00201818 RMS(Int)= 0.04465619 - Iteration 17 RMS(Cart)= 0.00191679 RMS(Int)= 0.04385340 - Iteration 18 RMS(Cart)= 0.00182220 RMS(Int)= 0.04308702 - Iteration 19 RMS(Cart)= 0.00173346 RMS(Int)= 0.04235429 - Iteration 20 RMS(Cart)= 0.00164959 RMS(Int)= 0.04165253 - Iteration 21 RMS(Cart)= 0.00156950 RMS(Int)= 0.04097888 - Iteration 22 RMS(Cart)= 0.00149179 RMS(Int)= 0.04032956 - Iteration 23 RMS(Cart)= 0.00141411 RMS(Int)= 0.03969730 - Iteration 24 RMS(Cart)= 0.00133111 RMS(Int)= 0.03905270 - Iteration 25 RMS(Cart)= 0.00121991 RMS(Int)= 0.68221275 - New curvilinear step failed, DQL= 4.37D+00 SP=-2.91D-01. - ITry= 1 IFail=1 DXMaxC= 2.64D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01658371 RMS(Int)= 0.05777971 - Iteration 2 RMS(Cart)= 0.00416832 RMS(Int)= 0.05612899 - Iteration 3 RMS(Cart)= 0.00385506 RMS(Int)= 0.05459737 - Iteration 4 RMS(Cart)= 0.00357973 RMS(Int)= 0.05317081 - Iteration 5 RMS(Cart)= 0.00333602 RMS(Int)= 0.05183755 - Iteration 6 RMS(Cart)= 0.00311895 RMS(Int)= 0.05058767 - Iteration 7 RMS(Cart)= 0.00292452 RMS(Int)= 0.04941269 - Iteration 8 RMS(Cart)= 0.00274948 RMS(Int)= 0.04830533 - Iteration 9 RMS(Cart)= 0.00259115 RMS(Int)= 0.04725929 - Iteration 10 RMS(Cart)= 0.00244733 RMS(Int)= 0.04626909 - Iteration 11 RMS(Cart)= 0.00231619 RMS(Int)= 0.04532992 - Iteration 12 RMS(Cart)= 0.00219616 RMS(Int)= 0.04443756 - Iteration 13 RMS(Cart)= 0.00208594 RMS(Int)= 0.04358826 - Iteration 14 RMS(Cart)= 0.00198441 RMS(Int)= 0.04277870 - Iteration 15 RMS(Cart)= 0.00189060 RMS(Int)= 0.04200591 - Iteration 16 RMS(Cart)= 0.00180369 RMS(Int)= 0.04126723 - Iteration 17 RMS(Cart)= 0.00172294 RMS(Int)= 0.04056027 - Iteration 18 RMS(Cart)= 0.00164775 RMS(Int)= 0.03988287 - Iteration 19 RMS(Cart)= 0.00157754 RMS(Int)= 0.03923307 - Iteration 20 RMS(Cart)= 0.00151184 RMS(Int)= 0.03860911 - Iteration 21 RMS(Cart)= 0.00145020 RMS(Int)= 0.03800937 - Iteration 22 RMS(Cart)= 0.00139224 RMS(Int)= 0.03743236 - Iteration 23 RMS(Cart)= 0.00133759 RMS(Int)= 0.03687673 - Iteration 24 RMS(Cart)= 0.00128594 RMS(Int)= 0.03634122 - Iteration 25 RMS(Cart)= 0.00123699 RMS(Int)= 0.03582464 - Iteration 26 RMS(Cart)= 0.00119042 RMS(Int)= 0.03532590 - Iteration 27 RMS(Cart)= 0.00114594 RMS(Int)= 0.03484393 - Iteration 28 RMS(Cart)= 0.00110323 RMS(Int)= 0.03437764 - Iteration 29 RMS(Cart)= 0.00106196 RMS(Int)= 0.03392582 - Iteration 30 RMS(Cart)= 0.00102158 RMS(Int)= 0.03348695 - Iteration 31 RMS(Cart)= 0.00098135 RMS(Int)= 0.03305846 - Iteration 32 RMS(Cart)= 0.00093981 RMS(Int)= 0.03263372 - Iteration 33 RMS(Cart)= 0.00089286 RMS(Int)= 0.03217331 - Iteration 34 RMS(Cart)= 0.00081640 RMS(Int)= 0.68411012 - New curvilinear step failed, DQL= 4.37D+00 SP=-3.47D-01. - ITry= 2 IFail=1 DXMaxC= 2.61D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01479342 RMS(Int)= 0.05130302 - Iteration 2 RMS(Cart)= 0.00329063 RMS(Int)= 0.05000625 - Iteration 3 RMS(Cart)= 0.00307611 RMS(Int)= 0.04879095 - Iteration 4 RMS(Cart)= 0.00288431 RMS(Int)= 0.04764871 - Iteration 5 RMS(Cart)= 0.00271191 RMS(Int)= 0.04657232 - Iteration 6 RMS(Cart)= 0.00255621 RMS(Int)= 0.04555557 - Iteration 7 RMS(Cart)= 0.00241498 RMS(Int)= 0.04459304 - Iteration 8 RMS(Cart)= 0.00228635 RMS(Int)= 0.04368001 - Iteration 9 RMS(Cart)= 0.00216878 RMS(Int)= 0.04281234 - Iteration 10 RMS(Cart)= 0.00206095 RMS(Int)= 0.04198635 - Iteration 11 RMS(Cart)= 0.00196175 RMS(Int)= 0.04119879 - Iteration 12 RMS(Cart)= 0.00187021 RMS(Int)= 0.04044676 - Iteration 13 RMS(Cart)= 0.00178552 RMS(Int)= 0.03972767 - Iteration 14 RMS(Cart)= 0.00170697 RMS(Int)= 0.03903917 - Iteration 15 RMS(Cart)= 0.00163395 RMS(Int)= 0.03837916 - Iteration 16 RMS(Cart)= 0.00156590 RMS(Int)= 0.03774576 - Iteration 17 RMS(Cart)= 0.00150237 RMS(Int)= 0.03713722 - Iteration 18 RMS(Cart)= 0.00144293 RMS(Int)= 0.03655199 - Iteration 19 RMS(Cart)= 0.00138722 RMS(Int)= 0.03598862 - Iteration 20 RMS(Cart)= 0.00133491 RMS(Int)= 0.03544582 - Iteration 21 RMS(Cart)= 0.00128571 RMS(Int)= 0.03492238 - Iteration 22 RMS(Cart)= 0.00123937 RMS(Int)= 0.03441720 - Iteration 23 RMS(Cart)= 0.00119565 RMS(Int)= 0.03392927 - Iteration 24 RMS(Cart)= 0.00115434 RMS(Int)= 0.03345765 - Iteration 25 RMS(Cart)= 0.00111525 RMS(Int)= 0.03300147 - Iteration 26 RMS(Cart)= 0.00107822 RMS(Int)= 0.03255993 - Iteration 27 RMS(Cart)= 0.00104309 RMS(Int)= 0.03213229 - Iteration 28 RMS(Cart)= 0.00100972 RMS(Int)= 0.03171787 - Iteration 29 RMS(Cart)= 0.00097799 RMS(Int)= 0.03131600 - Iteration 30 RMS(Cart)= 0.00094777 RMS(Int)= 0.03092611 - Iteration 31 RMS(Cart)= 0.00091897 RMS(Int)= 0.03054762 - Iteration 32 RMS(Cart)= 0.00089147 RMS(Int)= 0.03018002 - Iteration 33 RMS(Cart)= 0.00086520 RMS(Int)= 0.02982281 - Iteration 34 RMS(Cart)= 0.00084006 RMS(Int)= 0.02947553 - Iteration 35 RMS(Cart)= 0.00081598 RMS(Int)= 0.02913774 - Iteration 36 RMS(Cart)= 0.00079287 RMS(Int)= 0.02880905 - Iteration 37 RMS(Cart)= 0.00077070 RMS(Int)= 0.02848906 - Iteration 38 RMS(Cart)= 0.00074937 RMS(Int)= 0.02817738 - Iteration 39 RMS(Cart)= 0.00072879 RMS(Int)= 0.02787369 - Iteration 40 RMS(Cart)= 0.00070893 RMS(Int)= 0.02757762 - Iteration 41 RMS(Cart)= 0.00068970 RMS(Int)= 0.02728885 - Iteration 42 RMS(Cart)= 0.00067104 RMS(Int)= 0.02700702 - Iteration 43 RMS(Cart)= 0.00065285 RMS(Int)= 0.02673175 - Iteration 44 RMS(Cart)= 0.00063502 RMS(Int)= 0.02646261 - Iteration 45 RMS(Cart)= 0.00061741 RMS(Int)= 0.02619901 - Iteration 46 RMS(Cart)= 0.00059978 RMS(Int)= 0.02593998 - Iteration 47 RMS(Cart)= 0.00058174 RMS(Int)= 0.02568346 - Iteration 48 RMS(Cart)= 0.00056227 RMS(Int)= 0.02542241 - Iteration 49 RMS(Cart)= 0.00053822 RMS(Int)= 0.02506197 - Iteration 50 RMS(Cart)= 0.00046633 RMS(Int)= 0.68616806 - New curvilinear step failed, DQL= 4.36D+00 SP=-4.12D-01. - ITry= 3 IFail=1 DXMaxC= 2.60D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01294424 RMS(Int)= 0.04491800 - Iteration 2 RMS(Cart)= 0.00254546 RMS(Int)= 0.04391827 - Iteration 3 RMS(Cart)= 0.00240134 RMS(Int)= 0.04297331 - Iteration 4 RMS(Cart)= 0.00227060 RMS(Int)= 0.04207816 - Iteration 5 RMS(Cart)= 0.00215152 RMS(Int)= 0.04122847 - Iteration 6 RMS(Cart)= 0.00204264 RMS(Int)= 0.04042043 - Iteration 7 RMS(Cart)= 0.00194276 RMS(Int)= 0.03965068 - Iteration 8 RMS(Cart)= 0.00185085 RMS(Int)= 0.03891623 - Iteration 9 RMS(Cart)= 0.00176602 RMS(Int)= 0.03821443 - Iteration 10 RMS(Cart)= 0.00168752 RMS(Int)= 0.03754289 - Iteration 11 RMS(Cart)= 0.00161468 RMS(Int)= 0.03689947 - Iteration 12 RMS(Cart)= 0.00154694 RMS(Int)= 0.03628225 - Iteration 13 RMS(Cart)= 0.00148381 RMS(Int)= 0.03568948 - Iteration 14 RMS(Cart)= 0.00142485 RMS(Int)= 0.03511959 - Iteration 15 RMS(Cart)= 0.00136968 RMS(Int)= 0.03457114 - Iteration 16 RMS(Cart)= 0.00131795 RMS(Int)= 0.03404281 - Iteration 17 RMS(Cart)= 0.00126938 RMS(Int)= 0.03353341 - Iteration 18 RMS(Cart)= 0.00122369 RMS(Int)= 0.03304184 - Iteration 19 RMS(Cart)= 0.00118064 RMS(Int)= 0.03256708 - Iteration 20 RMS(Cart)= 0.00114003 RMS(Int)= 0.03210821 - Iteration 21 RMS(Cart)= 0.00110166 RMS(Int)= 0.03166436 - Iteration 22 RMS(Cart)= 0.00106536 RMS(Int)= 0.03123474 - Iteration 23 RMS(Cart)= 0.00103098 RMS(Int)= 0.03081862 - Iteration 24 RMS(Cart)= 0.00099837 RMS(Int)= 0.03041532 - Iteration 25 RMS(Cart)= 0.00096741 RMS(Int)= 0.03002419 - Iteration 26 RMS(Cart)= 0.00093798 RMS(Int)= 0.02964465 - Iteration 27 RMS(Cart)= 0.00090998 RMS(Int)= 0.02927615 - Iteration 28 RMS(Cart)= 0.00088331 RMS(Int)= 0.02891817 - Iteration 29 RMS(Cart)= 0.00085788 RMS(Int)= 0.02857023 - Iteration 30 RMS(Cart)= 0.00083361 RMS(Int)= 0.02823189 - Iteration 31 RMS(Cart)= 0.00081044 RMS(Int)= 0.02790271 - Iteration 32 RMS(Cart)= 0.00078828 RMS(Int)= 0.02758231 - Iteration 33 RMS(Cart)= 0.00076708 RMS(Int)= 0.02727031 - Iteration 34 RMS(Cart)= 0.00074679 RMS(Int)= 0.02696635 - Iteration 35 RMS(Cart)= 0.00072734 RMS(Int)= 0.02667012 - Iteration 36 RMS(Cart)= 0.00070869 RMS(Int)= 0.02638129 - Iteration 37 RMS(Cart)= 0.00069079 RMS(Int)= 0.02609957 - Iteration 38 RMS(Cart)= 0.00067360 RMS(Int)= 0.02582470 - Iteration 39 RMS(Cart)= 0.00065709 RMS(Int)= 0.02555639 - Iteration 40 RMS(Cart)= 0.00064120 RMS(Int)= 0.02529441 - Iteration 41 RMS(Cart)= 0.00062592 RMS(Int)= 0.02503852 - Iteration 42 RMS(Cart)= 0.00061121 RMS(Int)= 0.02478849 - Iteration 43 RMS(Cart)= 0.00059704 RMS(Int)= 0.02454412 - Iteration 44 RMS(Cart)= 0.00058337 RMS(Int)= 0.02430520 - Iteration 45 RMS(Cart)= 0.00057020 RMS(Int)= 0.02407154 - Iteration 46 RMS(Cart)= 0.00055748 RMS(Int)= 0.02384296 - Iteration 47 RMS(Cart)= 0.00054521 RMS(Int)= 0.02361929 - Iteration 48 RMS(Cart)= 0.00053335 RMS(Int)= 0.02340035 - Iteration 49 RMS(Cart)= 0.00052189 RMS(Int)= 0.02318600 - Iteration 50 RMS(Cart)= 0.00051080 RMS(Int)= 0.02297608 - Iteration 51 RMS(Cart)= 0.00050008 RMS(Int)= 0.02277045 - Iteration 52 RMS(Cart)= 0.00048969 RMS(Int)= 0.02256898 - Iteration 53 RMS(Cart)= 0.00047964 RMS(Int)= 0.02237152 - Iteration 54 RMS(Cart)= 0.00046990 RMS(Int)= 0.02217796 - Iteration 55 RMS(Cart)= 0.00046046 RMS(Int)= 0.02198818 - Iteration 56 RMS(Cart)= 0.00045130 RMS(Int)= 0.02180206 - Iteration 57 RMS(Cart)= 0.00044241 RMS(Int)= 0.02161949 - Iteration 58 RMS(Cart)= 0.00043378 RMS(Int)= 0.02144037 - Iteration 59 RMS(Cart)= 0.00042541 RMS(Int)= 0.02126459 - Iteration 60 RMS(Cart)= 0.00041726 RMS(Int)= 0.02109206 - Iteration 61 RMS(Cart)= 0.00040933 RMS(Int)= 0.02092269 - Iteration 62 RMS(Cart)= 0.00040163 RMS(Int)= 0.02075638 - Iteration 63 RMS(Cart)= 0.00039413 RMS(Int)= 0.02059304 - Iteration 64 RMS(Cart)= 0.00038683 RMS(Int)= 0.02043259 - Iteration 65 RMS(Cart)= 0.00037970 RMS(Int)= 0.02027495 - Iteration 66 RMS(Cart)= 0.00037275 RMS(Int)= 0.02012005 - Iteration 67 RMS(Cart)= 0.00036597 RMS(Int)= 0.01996779 - Iteration 68 RMS(Cart)= 0.00035934 RMS(Int)= 0.01981811 - Iteration 69 RMS(Cart)= 0.00035286 RMS(Int)= 0.01967093 - Iteration 70 RMS(Cart)= 0.00034651 RMS(Int)= 0.01952617 - Iteration 71 RMS(Cart)= 0.00034028 RMS(Int)= 0.01938374 - Iteration 72 RMS(Cart)= 0.00033416 RMS(Int)= 0.01924356 - Iteration 73 RMS(Cart)= 0.00032812 RMS(Int)= 0.01910553 - Iteration 74 RMS(Cart)= 0.00032215 RMS(Int)= 0.01896953 - Iteration 75 RMS(Cart)= 0.00031622 RMS(Int)= 0.01883541 - Iteration 76 RMS(Cart)= 0.00031028 RMS(Int)= 0.01870292 - Iteration 77 RMS(Cart)= 0.00030426 RMS(Int)= 0.01857165 - Iteration 78 RMS(Cart)= 0.00029803 RMS(Int)= 0.01844071 - Iteration 79 RMS(Cart)= 0.00029131 RMS(Int)= 0.01830735 - Iteration 80 RMS(Cart)= 0.00028327 RMS(Int)= 0.01815122 - Iteration 81 RMS(Cart)= 0.00026775 RMS(Int)= 0.68830915 - New curvilinear step failed, DQL= 4.36D+00 SP=-4.80D-01. - ITry= 4 IFail=1 DXMaxC= 2.59D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01109506 RMS(Int)= 0.03852396 - Iteration 2 RMS(Cart)= 0.00192316 RMS(Int)= 0.03777085 - Iteration 3 RMS(Cart)= 0.00182747 RMS(Int)= 0.03705417 - Iteration 4 RMS(Cart)= 0.00173969 RMS(Int)= 0.03637096 - Iteration 5 RMS(Cart)= 0.00165890 RMS(Int)= 0.03571862 - Iteration 6 RMS(Cart)= 0.00158432 RMS(Int)= 0.03509481 - Iteration 7 RMS(Cart)= 0.00151530 RMS(Int)= 0.03449745 - Iteration 8 RMS(Cart)= 0.00145124 RMS(Int)= 0.03392468 - Iteration 9 RMS(Cart)= 0.00139164 RMS(Int)= 0.03337480 - Iteration 10 RMS(Cart)= 0.00133609 RMS(Int)= 0.03284631 - Iteration 11 RMS(Cart)= 0.00128418 RMS(Int)= 0.03233782 - Iteration 12 RMS(Cart)= 0.00123558 RMS(Int)= 0.03184808 - Iteration 13 RMS(Cart)= 0.00119001 RMS(Int)= 0.03137594 - Iteration 14 RMS(Cart)= 0.00114719 RMS(Int)= 0.03092037 - Iteration 15 RMS(Cart)= 0.00110690 RMS(Int)= 0.03048040 - Iteration 16 RMS(Cart)= 0.00106892 RMS(Int)= 0.03005516 - Iteration 17 RMS(Cart)= 0.00103307 RMS(Int)= 0.02964382 - Iteration 18 RMS(Cart)= 0.00099918 RMS(Int)= 0.02924566 - Iteration 19 RMS(Cart)= 0.00096711 RMS(Int)= 0.02885997 - Iteration 20 RMS(Cart)= 0.00093671 RMS(Int)= 0.02848611 - Iteration 21 RMS(Cart)= 0.00090786 RMS(Int)= 0.02812350 - Iteration 22 RMS(Cart)= 0.00088046 RMS(Int)= 0.02777158 - Iteration 23 RMS(Cart)= 0.00085440 RMS(Int)= 0.02742983 - Iteration 24 RMS(Cart)= 0.00082959 RMS(Int)= 0.02709777 - Iteration 25 RMS(Cart)= 0.00080595 RMS(Int)= 0.02677497 - Iteration 26 RMS(Cart)= 0.00078339 RMS(Int)= 0.02646099 - Iteration 27 RMS(Cart)= 0.00076186 RMS(Int)= 0.02615545 - Iteration 28 RMS(Cart)= 0.00074128 RMS(Int)= 0.02585798 - Iteration 29 RMS(Cart)= 0.00072160 RMS(Int)= 0.02556823 - Iteration 30 RMS(Cart)= 0.00070277 RMS(Int)= 0.02528588 - Iteration 31 RMS(Cart)= 0.00068472 RMS(Int)= 0.02501062 - Iteration 32 RMS(Cart)= 0.00066742 RMS(Int)= 0.02474217 - Iteration 33 RMS(Cart)= 0.00065082 RMS(Int)= 0.02448026 - Iteration 34 RMS(Cart)= 0.00063488 RMS(Int)= 0.02422462 - Iteration 35 RMS(Cart)= 0.00061957 RMS(Int)= 0.02397501 - Iteration 36 RMS(Cart)= 0.00060486 RMS(Int)= 0.02373121 - Iteration 37 RMS(Cart)= 0.00059070 RMS(Int)= 0.02349300 - Iteration 38 RMS(Cart)= 0.00057707 RMS(Int)= 0.02326017 - Iteration 39 RMS(Cart)= 0.00056395 RMS(Int)= 0.02303253 - Iteration 40 RMS(Cart)= 0.00055130 RMS(Int)= 0.02280989 - Iteration 41 RMS(Cart)= 0.00053911 RMS(Int)= 0.02259208 - Iteration 42 RMS(Cart)= 0.00052734 RMS(Int)= 0.02237893 - Iteration 43 RMS(Cart)= 0.00051599 RMS(Int)= 0.02217027 - Iteration 44 RMS(Cart)= 0.00050502 RMS(Int)= 0.02196596 - Iteration 45 RMS(Cart)= 0.00049443 RMS(Int)= 0.02176585 - Iteration 46 RMS(Cart)= 0.00048419 RMS(Int)= 0.02156981 - Iteration 47 RMS(Cart)= 0.00047428 RMS(Int)= 0.02137770 - Iteration 48 RMS(Cart)= 0.00046470 RMS(Int)= 0.02118940 - Iteration 49 RMS(Cart)= 0.00045543 RMS(Int)= 0.02100478 - Iteration 50 RMS(Cart)= 0.00044645 RMS(Int)= 0.02082373 - Iteration 51 RMS(Cart)= 0.00043775 RMS(Int)= 0.02064615 - Iteration 52 RMS(Cart)= 0.00042932 RMS(Int)= 0.02047192 - Iteration 53 RMS(Cart)= 0.00042114 RMS(Int)= 0.02030095 - Iteration 54 RMS(Cart)= 0.00041322 RMS(Int)= 0.02013314 - Iteration 55 RMS(Cart)= 0.00040553 RMS(Int)= 0.01996839 - Iteration 56 RMS(Cart)= 0.00039806 RMS(Int)= 0.01980663 - Iteration 57 RMS(Cart)= 0.00039081 RMS(Int)= 0.01964775 - Iteration 58 RMS(Cart)= 0.00038377 RMS(Int)= 0.01949169 - Iteration 59 RMS(Cart)= 0.00037693 RMS(Int)= 0.01933835 - Iteration 60 RMS(Cart)= 0.00037029 RMS(Int)= 0.01918768 - Iteration 61 RMS(Cart)= 0.00036382 RMS(Int)= 0.01903958 - Iteration 62 RMS(Cart)= 0.00035754 RMS(Int)= 0.01889400 - Iteration 63 RMS(Cart)= 0.00035142 RMS(Int)= 0.01875087 - Iteration 64 RMS(Cart)= 0.00034548 RMS(Int)= 0.01861011 - Iteration 65 RMS(Cart)= 0.00033968 RMS(Int)= 0.01847168 - Iteration 66 RMS(Cart)= 0.00033405 RMS(Int)= 0.01833550 - Iteration 67 RMS(Cart)= 0.00032855 RMS(Int)= 0.01820153 - Iteration 68 RMS(Cart)= 0.00032320 RMS(Int)= 0.01806970 - Iteration 69 RMS(Cart)= 0.00031799 RMS(Int)= 0.01793996 - Iteration 70 RMS(Cart)= 0.00031291 RMS(Int)= 0.01781225 - Iteration 71 RMS(Cart)= 0.00030796 RMS(Int)= 0.01768654 - Iteration 72 RMS(Cart)= 0.00030312 RMS(Int)= 0.01756276 - Iteration 73 RMS(Cart)= 0.00029841 RMS(Int)= 0.01744088 - Iteration 74 RMS(Cart)= 0.00029381 RMS(Int)= 0.01732085 - Iteration 75 RMS(Cart)= 0.00028933 RMS(Int)= 0.01720261 - Iteration 76 RMS(Cart)= 0.00028495 RMS(Int)= 0.01708614 - Iteration 77 RMS(Cart)= 0.00028067 RMS(Int)= 0.01697139 - Iteration 78 RMS(Cart)= 0.00027649 RMS(Int)= 0.01685831 - Iteration 79 RMS(Cart)= 0.00027241 RMS(Int)= 0.01674688 - Iteration 80 RMS(Cart)= 0.00026843 RMS(Int)= 0.01663706 - Iteration 81 RMS(Cart)= 0.00026453 RMS(Int)= 0.01652879 - Iteration 82 RMS(Cart)= 0.00026073 RMS(Int)= 0.01642207 - Iteration 83 RMS(Cart)= 0.00025701 RMS(Int)= 0.01631684 - Iteration 84 RMS(Cart)= 0.00025337 RMS(Int)= 0.01621308 - Iteration 85 RMS(Cart)= 0.00024981 RMS(Int)= 0.01611075 - Iteration 86 RMS(Cart)= 0.00024633 RMS(Int)= 0.01600982 - Iteration 87 RMS(Cart)= 0.00024292 RMS(Int)= 0.01591027 - Iteration 88 RMS(Cart)= 0.00023959 RMS(Int)= 0.01581206 - Iteration 89 RMS(Cart)= 0.00023633 RMS(Int)= 0.01571517 - Iteration 90 RMS(Cart)= 0.00023313 RMS(Int)= 0.01561957 - Iteration 91 RMS(Cart)= 0.00023001 RMS(Int)= 0.01552523 - Iteration 92 RMS(Cart)= 0.00022695 RMS(Int)= 0.01543212 - Iteration 93 RMS(Cart)= 0.00022395 RMS(Int)= 0.01534023 - Iteration 94 RMS(Cart)= 0.00022101 RMS(Int)= 0.01524952 - Iteration 95 RMS(Cart)= 0.00021813 RMS(Int)= 0.01515997 - Iteration 96 RMS(Cart)= 0.00021531 RMS(Int)= 0.01507156 - Iteration 97 RMS(Cart)= 0.00021255 RMS(Int)= 0.01498427 - Iteration 98 RMS(Cart)= 0.00020984 RMS(Int)= 0.01489807 - Iteration 99 RMS(Cart)= 0.00020718 RMS(Int)= 0.01481295 - Iteration100 RMS(Cart)= 0.00020458 RMS(Int)= 0.01472888 - New curvilinear step not converged. - ITry= 5 IFail=1 DXMaxC= 2.31D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00924588 RMS(Int)= 0.03212148 - Iteration 2 RMS(Cart)= 0.00152435 RMS(Int)= 0.03152590 - Iteration 3 RMS(Cart)= 0.00144816 RMS(Int)= 0.03095944 - Iteration 4 RMS(Cart)= 0.00137838 RMS(Int)= 0.03041971 - Iteration 5 RMS(Cart)= 0.00131426 RMS(Int)= 0.02990455 - Iteration 6 RMS(Cart)= 0.00125517 RMS(Int)= 0.02941206 - Iteration 7 RMS(Cart)= 0.00120057 RMS(Int)= 0.02894055 - Iteration 8 RMS(Cart)= 0.00114997 RMS(Int)= 0.02848851 - Iteration 9 RMS(Cart)= 0.00110297 RMS(Int)= 0.02805456 - Iteration 10 RMS(Cart)= 0.00105921 RMS(Int)= 0.02763748 - Iteration 11 RMS(Cart)= 0.00101838 RMS(Int)= 0.02723615 - Iteration 12 RMS(Cart)= 0.00098021 RMS(Int)= 0.02684956 - Iteration 13 RMS(Cart)= 0.00094445 RMS(Int)= 0.02647680 - Iteration 14 RMS(Cart)= 0.00091089 RMS(Int)= 0.02611702 - Iteration 15 RMS(Cart)= 0.00087934 RMS(Int)= 0.02576945 - Iteration 16 RMS(Cart)= 0.00084962 RMS(Int)= 0.02543341 - Iteration 17 RMS(Cart)= 0.00082160 RMS(Int)= 0.02510823 - Iteration 18 RMS(Cart)= 0.00079514 RMS(Int)= 0.02479332 - Iteration 19 RMS(Cart)= 0.00077010 RMS(Int)= 0.02448814 - Iteration 20 RMS(Cart)= 0.00074639 RMS(Int)= 0.02419218 - Iteration 21 RMS(Cart)= 0.00072391 RMS(Int)= 0.02390497 - Iteration 22 RMS(Cart)= 0.00070256 RMS(Int)= 0.02362607 - Iteration 23 RMS(Cart)= 0.00068226 RMS(Int)= 0.02335508 - Iteration 24 RMS(Cart)= 0.00066295 RMS(Int)= 0.02309161 - Iteration 25 RMS(Cart)= 0.00064455 RMS(Int)= 0.02283532 - Iteration 26 RMS(Cart)= 0.00062701 RMS(Int)= 0.02258589 - Iteration 27 RMS(Cart)= 0.00061026 RMS(Int)= 0.02234299 - Iteration 28 RMS(Cart)= 0.00059426 RMS(Int)= 0.02210635 - Iteration 29 RMS(Cart)= 0.00057895 RMS(Int)= 0.02187570 - Iteration 30 RMS(Cart)= 0.00056431 RMS(Int)= 0.02165077 - Iteration 31 RMS(Cart)= 0.00055028 RMS(Int)= 0.02143134 - Iteration 32 RMS(Cart)= 0.00053683 RMS(Int)= 0.02121718 - Iteration 33 RMS(Cart)= 0.00052392 RMS(Int)= 0.02100808 - Iteration 34 RMS(Cart)= 0.00051153 RMS(Int)= 0.02080384 - Iteration 35 RMS(Cart)= 0.00049963 RMS(Int)= 0.02060426 - Iteration 36 RMS(Cart)= 0.00048818 RMS(Int)= 0.02040919 - Iteration 37 RMS(Cart)= 0.00047717 RMS(Int)= 0.02021844 - Iteration 38 RMS(Cart)= 0.00046657 RMS(Int)= 0.02003185 - Iteration 39 RMS(Cart)= 0.00045636 RMS(Int)= 0.01984928 - Iteration 40 RMS(Cart)= 0.00044652 RMS(Int)= 0.01967058 - Iteration 41 RMS(Cart)= 0.00043702 RMS(Int)= 0.01949562 - Iteration 42 RMS(Cart)= 0.00042786 RMS(Int)= 0.01932427 - Iteration 43 RMS(Cart)= 0.00041902 RMS(Int)= 0.01915640 - Iteration 44 RMS(Cart)= 0.00041047 RMS(Int)= 0.01899190 - Iteration 45 RMS(Cart)= 0.00040221 RMS(Int)= 0.01883066 - Iteration 46 RMS(Cart)= 0.00039423 RMS(Int)= 0.01867256 - Iteration 47 RMS(Cart)= 0.00038650 RMS(Int)= 0.01851752 - Iteration 48 RMS(Cart)= 0.00037902 RMS(Int)= 0.01836542 - Iteration 49 RMS(Cart)= 0.00037178 RMS(Int)= 0.01821619 - Iteration 50 RMS(Cart)= 0.00036477 RMS(Int)= 0.01806973 - Iteration 51 RMS(Cart)= 0.00035797 RMS(Int)= 0.01792595 - Iteration 52 RMS(Cart)= 0.00035138 RMS(Int)= 0.01778479 - Iteration 53 RMS(Cart)= 0.00034498 RMS(Int)= 0.01764615 - Iteration 54 RMS(Cart)= 0.00033878 RMS(Int)= 0.01750996 - Iteration 55 RMS(Cart)= 0.00033276 RMS(Int)= 0.01737616 - Iteration 56 RMS(Cart)= 0.00032691 RMS(Int)= 0.01724468 - Iteration 57 RMS(Cart)= 0.00032123 RMS(Int)= 0.01711545 - Iteration 58 RMS(Cart)= 0.00031571 RMS(Int)= 0.01698840 - Iteration 59 RMS(Cart)= 0.00031034 RMS(Int)= 0.01686349 - Iteration 60 RMS(Cart)= 0.00030513 RMS(Int)= 0.01674064 - Iteration 61 RMS(Cart)= 0.00030005 RMS(Int)= 0.01661980 - Iteration 62 RMS(Cart)= 0.00029511 RMS(Int)= 0.01650093 - Iteration 63 RMS(Cart)= 0.00029030 RMS(Int)= 0.01638396 - Iteration 64 RMS(Cart)= 0.00028562 RMS(Int)= 0.01626886 - Iteration 65 RMS(Cart)= 0.00028106 RMS(Int)= 0.01615556 - Iteration 66 RMS(Cart)= 0.00027662 RMS(Int)= 0.01604403 - Iteration 67 RMS(Cart)= 0.00027229 RMS(Int)= 0.01593422 - Iteration 68 RMS(Cart)= 0.00026808 RMS(Int)= 0.01582608 - Iteration 69 RMS(Cart)= 0.00026396 RMS(Int)= 0.01571959 - Iteration 70 RMS(Cart)= 0.00025995 RMS(Int)= 0.01561468 - Iteration 71 RMS(Cart)= 0.00025604 RMS(Int)= 0.01551134 - Iteration 72 RMS(Cart)= 0.00025222 RMS(Int)= 0.01540952 - Iteration 73 RMS(Cart)= 0.00024849 RMS(Int)= 0.01530918 - Iteration 74 RMS(Cart)= 0.00024485 RMS(Int)= 0.01521028 - Iteration 75 RMS(Cart)= 0.00024130 RMS(Int)= 0.01511281 - Iteration 76 RMS(Cart)= 0.00023783 RMS(Int)= 0.01501671 - Iteration 77 RMS(Cart)= 0.00023444 RMS(Int)= 0.01492197 - Iteration 78 RMS(Cart)= 0.00023113 RMS(Int)= 0.01482855 - Iteration 79 RMS(Cart)= 0.00022789 RMS(Int)= 0.01473642 - Iteration 80 RMS(Cart)= 0.00022473 RMS(Int)= 0.01464555 - Iteration 81 RMS(Cart)= 0.00022163 RMS(Int)= 0.01455592 - Iteration 82 RMS(Cart)= 0.00021861 RMS(Int)= 0.01446750 - Iteration 83 RMS(Cart)= 0.00021565 RMS(Int)= 0.01438025 - Iteration 84 RMS(Cart)= 0.00021275 RMS(Int)= 0.01429417 - Iteration 85 RMS(Cart)= 0.00020992 RMS(Int)= 0.01420921 - Iteration 86 RMS(Cart)= 0.00020714 RMS(Int)= 0.01412536 - Iteration 87 RMS(Cart)= 0.00020443 RMS(Int)= 0.01404260 - Iteration 88 RMS(Cart)= 0.00020177 RMS(Int)= 0.01396090 - Iteration 89 RMS(Cart)= 0.00019917 RMS(Int)= 0.01388025 - Iteration 90 RMS(Cart)= 0.00019662 RMS(Int)= 0.01380061 - Iteration 91 RMS(Cart)= 0.00019412 RMS(Int)= 0.01372197 - Iteration 92 RMS(Cart)= 0.00019167 RMS(Int)= 0.01364431 - Iteration 93 RMS(Cart)= 0.00018928 RMS(Int)= 0.01356761 - Iteration 94 RMS(Cart)= 0.00018693 RMS(Int)= 0.01349185 - Iteration 95 RMS(Cart)= 0.00018462 RMS(Int)= 0.01341701 - Iteration 96 RMS(Cart)= 0.00018236 RMS(Int)= 0.01334307 - Iteration 97 RMS(Cart)= 0.00018015 RMS(Int)= 0.01327003 - Iteration 98 RMS(Cart)= 0.00017798 RMS(Int)= 0.01319785 - Iteration 99 RMS(Cart)= 0.00017585 RMS(Int)= 0.01312653 - Iteration100 RMS(Cart)= 0.00017376 RMS(Int)= 0.01305605 - New curvilinear step not converged. - ITry= 6 IFail=1 DXMaxC= 1.89D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00739670 RMS(Int)= 0.02571110 - Iteration 2 RMS(Cart)= 0.00569600 RMS(Int)= 0.02346450 - Iteration 3 RMS(Cart)= 0.00544220 RMS(Int)= 0.02130910 - Iteration 4 RMS(Cart)= 0.00526720 RMS(Int)= 0.01921455 - Iteration 5 RMS(Cart)= 0.00516187 RMS(Int)= 0.01715364 - Iteration 6 RMS(Cart)= 0.00512261 RMS(Int)= 0.01510031 - Iteration 7 RMS(Cart)= 0.00515105 RMS(Int)= 0.01302758 - Iteration 8 RMS(Cart)= 0.00525723 RMS(Int)= 0.01090448 - Iteration 9 RMS(Cart)= 0.00546534 RMS(Int)= 0.00869122 - Iteration 10 RMS(Cart)= 0.00582912 RMS(Int)= 0.00633124 - Iteration 11 RMS(Cart)= 0.00646313 RMS(Int)= 0.00375604 - Iteration 12 RMS(Cart)= 0.00725070 RMS(Int)= 0.00134898 - Iteration 13 RMS(Cart)= 0.00198606 RMS(Int)= 0.00029056 - Iteration 14 RMS(Cart)= 0.00019034 RMS(Int)= 0.00027670 - Iteration 15 RMS(Cart)= 0.00000219 RMS(Int)= 0.00027670 - Iteration 16 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027670 - ITry= 7 IFail=0 DXMaxC= 2.35D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47258 0.00022 0.00000 0.00210 0.00084 2.47342 - R2 1.83739 0.00014 0.00000 -0.00031 -0.00013 1.83726 - R3 4.87772 0.00084 0.00000 0.02280 0.00912 4.88684 - R4 2.87879 0.00029 0.00000 0.00014 0.00005 2.87884 - R5 2.05964 0.00008 0.00000 0.00022 0.00009 2.05972 - R6 2.05979 -0.00062 0.00000 -0.00182 -0.00073 2.05907 - R7 2.05945 0.00007 0.00000 0.00032 0.00013 2.05958 - R8 2.06006 0.00003 0.00000 -0.00108 -0.00043 2.05963 - R9 2.05932 -0.00004 0.00000 0.00069 0.00028 2.05960 - R10 2.05694 0.00068 0.00000 0.00079 0.00032 2.05726 - A1 1.84512 -0.00002 0.00000 0.04491 0.01815 1.86327 - A2 1.32830 0.00005 0.00000 -0.11766 -0.04689 1.28141 - A3 3.03813 -0.00008 0.00000 0.23386 0.09331 3.13144 - A4 1.94710 -0.00020 0.00000 -0.00424 -0.00170 1.94540 - A5 1.93431 0.00019 0.00000 0.00450 0.00180 1.93611 - A6 1.94163 -0.00006 0.00000 -0.00052 -0.00021 1.94142 - A7 1.88141 0.00006 0.00000 0.00026 0.00010 1.88152 - A8 1.87870 0.00002 0.00000 -0.00108 -0.00043 1.87827 - A9 1.87777 -0.00001 0.00000 0.00114 0.00045 1.87822 - A10 1.93785 0.00002 0.00000 0.00717 0.00286 1.94071 - A11 1.94434 -0.00078 0.00000 -0.01002 -0.00400 1.94034 - A12 1.93491 0.00169 0.00000 0.01267 0.00506 1.93997 - A13 1.88112 0.00016 0.00000 -0.00088 -0.00035 1.88078 - A14 1.87146 -0.00048 0.00000 0.00355 0.00140 1.87286 - A15 1.89150 -0.00066 0.00000 -0.01279 -0.00511 1.88639 - A16 1.95809 0.00153 0.00000 0.13106 0.05242 2.01052 - D1 1.87017 0.00005 0.00000 0.01829 0.00832 1.87849 - D2 -2.54904 -0.00012 0.00000 -0.16349 -0.06439 -2.61343 - D3 -0.65282 -0.00005 0.00000 -0.19555 -0.07923 -0.73205 - D4 1.03740 -0.00016 0.00000 0.01575 0.00629 1.04370 - D5 -1.05941 0.00014 0.00000 0.01876 0.00750 -1.05191 - D6 3.11580 0.00035 0.00000 0.03312 0.01325 3.12906 - D7 -1.05922 -0.00023 0.00000 0.01522 0.00608 -1.05314 - D8 3.12715 0.00007 0.00000 0.01822 0.00729 3.13444 - D9 1.01917 0.00028 0.00000 0.03259 0.01304 1.03221 - D10 3.13557 -0.00030 0.00000 0.01114 0.00445 3.14002 - D11 1.03876 -0.00000 0.00000 0.01414 0.00566 1.04441 - D12 -1.06922 0.00021 0.00000 0.02851 0.01141 -1.05781 - D13 -1.06238 -0.00079 0.00000 -0.14115 -0.05647 -1.11885 - D14 1.05556 -0.00006 0.00000 -0.12257 -0.04903 1.00654 - D15 3.08183 -0.00046 0.00000 -0.12825 -0.05130 3.03053 - Item Value Threshold Converged? - Maximum Force 0.001685 0.000450 NO - RMS Force 0.000483 0.000300 NO - Maximum Displacement 0.234947 0.001800 NO - RMS Displacement 0.071654 0.001200 NO - Predicted change in Energy=-2.018288D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:44:17 2019, MaxMem= 671088640 cpu: 6.5 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.364072 -0.353150 -0.658709 - 2 8 0 1.988764 -0.020380 0.442286 - 3 6 0 -2.069276 0.127465 -0.385326 - 4 6 0 -1.409454 -0.225904 0.941538 - 5 1 0 -3.015449 -0.398394 -0.512756 - 6 1 0 -1.425198 -0.137867 -1.223189 - 7 1 0 -2.274070 1.195841 -0.452188 - 8 1 0 -1.206400 -1.294643 1.008344 - 9 1 0 -2.047449 0.044512 1.782787 - 10 1 0 2.046942 -0.605265 -1.303203 - 11 1 0 -0.459102 0.292213 1.057962 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308879 0.000000 - 3 C 3.477586 4.144211 0.000000 - 4 C 3.204595 3.440840 1.523417 0.000000 - 5 H 4.382187 5.108537 1.089959 2.173463 0.000000 - 6 H 2.853947 3.800362 1.089610 2.166573 1.761104 - 7 H 3.959559 4.522282 1.089881 2.170574 1.759233 - 8 H 3.205121 3.486150 2.170083 1.089907 2.527779 - 9 H 4.213967 4.253489 2.169809 1.089891 2.530358 - 10 H 0.972238 1.841794 4.280495 4.138774 5.127905 - 11 H 2.586004 2.543388 2.168613 1.088655 3.078799 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758921 0.000000 - 8 H 2.523043 3.078244 0.000000 - 9 H 3.075118 2.524288 1.760812 0.000000 - 10 H 3.504372 4.758083 4.050028 5.168131 0.000000 - 11 H 2.514351 2.528083 1.754716 1.763398 3.558205 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 4.23D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.492952 0.601939 0.159189 - 2 8 0 -2.015077 -0.537509 -0.217917 - 3 6 0 1.971104 0.593792 -0.147174 - 4 6 0 1.396437 -0.784010 0.156503 - 5 1 0 2.877199 0.783635 0.428118 - 6 1 0 1.252993 1.376913 0.094257 - 7 1 0 2.223911 0.692166 -1.202755 - 8 1 0 1.145340 -0.882204 1.212535 - 9 1 0 2.109003 -1.570885 -0.090359 - 10 1 0 -2.234417 1.189555 0.383205 - 11 1 0 0.484958 -0.963311 -0.411147 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.1121205 2.5163859 2.2330064 - Leave Link 202 at Thu May 23 13:44:17 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 120.1049675690 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:44:17 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.14D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:44:17 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:44:17 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999978 0.006540 0.001258 0.000495 Ang= 0.77 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.653020323044 - Leave Link 401 at Thu May 23 13:44:18 2019, MaxMem= 671088640 cpu: 12.0 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.703209601132 - DIIS: error= 4.43D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.703209601132 IErMin= 1 ErrMin= 4.43D-03 - ErrMax= 4.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 2.03D-02 - IDIUse=3 WtCom= 9.56D-01 WtEn= 4.43D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.984 Goal= None Shift= 0.000 - GapD= 0.984 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.06D-04 MaxDP=1.09D-02 OVMax= 2.90D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.710625256870 Delta-E= -0.007415655739 Rises=F Damp=F - DIIS: error= 9.99D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.710625256870 IErMin= 2 ErrMin= 9.99D-04 - ErrMax= 9.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-04 BMatP= 2.03D-02 - IDIUse=3 WtCom= 9.90D-01 WtEn= 9.99D-03 - Coeff-Com: -0.172D+00 0.117D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.171D+00 0.117D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=9.80D-05 MaxDP=2.86D-03 DE=-7.42D-03 OVMax= 1.37D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711194693534 Delta-E= -0.000569436664 Rises=F Damp=F - DIIS: error= 4.10D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711194693534 IErMin= 3 ErrMin= 4.10D-04 - ErrMax= 4.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-05 BMatP= 8.97D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.10D-03 - Coeff-Com: -0.298D-01 0.937D-01 0.936D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.297D-01 0.933D-01 0.936D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.37D-05 MaxDP=1.38D-03 DE=-5.69D-04 OVMax= 8.37D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711259325983 Delta-E= -0.000064632448 Rises=F Damp=F - DIIS: error= 3.41D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711259325983 IErMin= 4 ErrMin= 3.41D-04 - ErrMax= 3.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 9.01D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03 - Coeff-Com: 0.113D-01-0.137D+00 0.479D+00 0.647D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.113D-01-0.136D+00 0.477D+00 0.648D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=2.13D-05 MaxDP=1.04D-03 DE=-6.46D-05 OVMax= 6.26D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711297883853 Delta-E= -0.000038557871 Rises=F Damp=F - DIIS: error= 2.95D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711297883853 IErMin= 5 ErrMin= 2.95D-04 - ErrMax= 2.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 6.48D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 - Coeff-Com: 0.118D-01-0.903D-01 0.665D-01 0.318D+00 0.694D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.118D-01-0.900D-01 0.663D-01 0.317D+00 0.695D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.76D-05 MaxDP=9.52D-04 DE=-3.86D-05 OVMax= 5.80D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711324141615 Delta-E= -0.000026257762 Rises=F Damp=F - DIIS: error= 2.77D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711324141615 IErMin= 6 ErrMin= 2.77D-04 - ErrMax= 2.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 2.08D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03 - Coeff-Com: -0.630D-02 0.826D-01-0.303D+00-0.389D+00-0.418D-01 0.166D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.628D-02 0.824D-01-0.302D+00-0.388D+00-0.417D-01 0.166D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.96D-05 MaxDP=2.24D-03 DE=-2.63D-05 OVMax= 1.35D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711370860017 Delta-E= -0.000046718402 Rises=F Damp=F - DIIS: error= 2.18D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711370860017 IErMin= 7 ErrMin= 2.18D-04 - ErrMax= 2.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-06 BMatP= 1.06D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 - Coeff-Com: -0.765D-02 0.568D-01-0.926D-02-0.178D+00-0.508D+00-0.675D-01 - Coeff-Com: 0.171D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.763D-02 0.567D-01-0.924D-02-0.177D+00-0.507D+00-0.673D-01 - Coeff: 0.171D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=4.71D-05 MaxDP=2.66D-03 DE=-4.67D-05 OVMax= 1.62D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711407876009 Delta-E= -0.000037015992 Rises=F Damp=F - DIIS: error= 1.33D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711407876009 IErMin= 8 ErrMin= 1.33D-04 - ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 5.66D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 - Coeff-Com: 0.510D-02-0.656D-01 0.210D+00 0.290D+00 0.155D+00-0.116D+01 - Coeff-Com: -0.327D+00 0.189D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.509D-02-0.655D-01 0.209D+00 0.290D+00 0.155D+00-0.116D+01 - Coeff: -0.326D+00 0.189D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.67D-05 MaxDP=2.64D-03 DE=-3.70D-05 OVMax= 1.61D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711425176126 Delta-E= -0.000017300117 Rises=F Damp=F - DIIS: error= 3.90D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711425176126 IErMin= 9 ErrMin= 3.90D-05 - ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-07 BMatP= 2.17D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.226D-02-0.223D-01 0.371D-01 0.754D-01 0.139D+00-0.210D+00 - Coeff-Com: -0.363D+00 0.301D+00 0.104D+01 - Coeff: 0.226D-02-0.223D-01 0.371D-01 0.754D-01 0.139D+00-0.210D+00 - Coeff: -0.363D+00 0.301D+00 0.104D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.23D-05 MaxDP=6.89D-04 DE=-1.73D-05 OVMax= 4.22D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711426439890 Delta-E= -0.000001263763 Rises=F Damp=F - DIIS: error= 1.22D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711426439890 IErMin=10 ErrMin= 1.22D-05 - ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 3.26D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.571D-03 0.905D-02-0.368D-01-0.477D-01-0.181D-02 0.211D+00 - Coeff-Com: -0.417D-02-0.396D+00 0.339D+00 0.928D+00 - Coeff: -0.571D-03 0.905D-02-0.368D-01-0.477D-01-0.181D-02 0.211D+00 - Coeff: -0.417D-02-0.396D+00 0.339D+00 0.928D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.52D-06 MaxDP=1.93D-04 DE=-1.26D-06 OVMax= 1.19D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 11 Pass 1 IDiag 1: - E= -230.711463229252 Delta-E= -0.000036789362 Rises=F Damp=F - DIIS: error= 1.52D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711463229252 IErMin= 1 ErrMin= 1.52D-05 - ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-07 BMatP= 4.92D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.52D-06 MaxDP=1.93D-04 DE=-3.68D-05 OVMax= 5.38D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711463303799 Delta-E= -0.000000074547 Rises=F Damp=F - DIIS: error= 4.44D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711463303799 IErMin= 2 ErrMin= 4.44D-06 - ErrMax= 4.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 4.92D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.133D-01 0.101D+01 - Coeff: -0.133D-01 0.101D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.83D-07 MaxDP=1.48D-05 DE=-7.45D-08 OVMax= 3.52D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711463304060 Delta-E= -0.000000000262 Rises=F Damp=F - DIIS: error= 4.96D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711463304060 IErMin= 2 ErrMin= 4.44D-06 - ErrMax= 4.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 1.33D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.321D-01 0.565D+00 0.467D+00 - Coeff: -0.321D-01 0.565D+00 0.467D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.41D-07 MaxDP=6.33D-06 DE=-2.62D-10 OVMax= 2.19D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711463307114 Delta-E= -0.000000003054 Rises=F Damp=F - DIIS: error= 9.49D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711463307114 IErMin= 4 ErrMin= 9.49D-07 - ErrMax= 9.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-10 BMatP= 1.33D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.108D-01 0.132D+00 0.173D+00 0.706D+00 - Coeff: -0.108D-01 0.132D+00 0.173D+00 0.706D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=4.71D-08 MaxDP=1.67D-06 DE=-3.05D-09 OVMax= 5.78D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711463307266 Delta-E= -0.000000000152 Rises=F Damp=F - DIIS: error= 4.24D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711463307266 IErMin= 5 ErrMin= 4.24D-07 - ErrMax= 4.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 6.13D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.249D-02-0.675D-01-0.390D-01 0.290D+00 0.814D+00 - Coeff: 0.249D-02-0.675D-01-0.390D-01 0.290D+00 0.814D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.11D-08 MaxDP=8.60D-07 DE=-1.52D-10 OVMax= 5.01D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711463307329 Delta-E= -0.000000000063 Rises=F Damp=F - DIIS: error= 2.61D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711463307329 IErMin= 6 ErrMin= 2.61D-07 - ErrMax= 2.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 1.46D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.125D-02-0.153D-01-0.243D-01-0.101D+00-0.330D-01 0.117D+01 - Coeff: 0.125D-02-0.153D-01-0.243D-01-0.101D+00-0.330D-01 0.117D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=2.24D-08 MaxDP=8.51D-07 DE=-6.32D-11 OVMax= 5.90D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711463307353 Delta-E= -0.000000000024 Rises=F Damp=F - DIIS: error= 1.98D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711463307353 IErMin= 7 ErrMin= 1.98D-07 - ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-12 BMatP= 1.37D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.644D-03 0.159D-01 0.107D-01-0.446D-01-0.157D+00-0.103D+00 - Coeff-Com: 0.128D+01 - Coeff: -0.644D-03 0.159D-01 0.107D-01-0.446D-01-0.157D+00-0.103D+00 - Coeff: 0.128D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.82D-08 MaxDP=9.15D-07 DE=-2.36D-11 OVMax= 5.93D-06 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711463307370 Delta-E= -0.000000000017 Rises=F Damp=F - DIIS: error= 1.52D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711463307370 IErMin= 8 ErrMin= 1.52D-07 - ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-12 BMatP= 5.00D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.229D-03 0.167D-02 0.472D-02 0.351D-01 0.349D-01-0.292D+00 - Coeff-Com: -0.193D+00 0.141D+01 - Coeff: -0.229D-03 0.167D-02 0.472D-02 0.351D-01 0.349D-01-0.292D+00 - Coeff: -0.193D+00 0.141D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.71D-08 MaxDP=9.53D-07 DE=-1.67D-11 OVMax= 5.87D-06 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711463307380 Delta-E= -0.000000000010 Rises=F Damp=F - DIIS: error= 1.15D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711463307380 IErMin= 9 ErrMin= 1.15D-07 - ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 2.80D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.667D-03-0.177D-01-0.110D-01 0.581D-01 0.186D+00 0.496D-01 - Coeff-Com: -0.139D+01 0.249D+00 0.188D+01 - Coeff: 0.667D-03-0.177D-01-0.110D-01 0.581D-01 0.186D+00 0.496D-01 - Coeff: -0.139D+01 0.249D+00 0.188D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.08D-08 MaxDP=1.75D-06 DE=-9.89D-12 OVMax= 1.06D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711463307391 Delta-E= -0.000000000011 Rises=F Damp=F - DIIS: error= 5.37D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711463307391 IErMin=10 ErrMin= 5.37D-08 - ErrMax= 5.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-13 BMatP= 1.78D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.568D-05 0.240D-02-0.117D-03-0.269D-01-0.491D-01 0.137D+00 - Coeff-Com: 0.346D+00-0.816D+00-0.350D+00 0.176D+01 - Coeff: -0.568D-05 0.240D-02-0.117D-03-0.269D-01-0.491D-01 0.137D+00 - Coeff: 0.346D+00-0.816D+00-0.350D+00 0.176D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=2.42D-08 MaxDP=1.39D-06 DE=-1.14D-11 OVMax= 8.35D-06 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711463307395 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 9.70D-09 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711463307395 IErMin=11 ErrMin= 9.70D-09 - ErrMax= 9.70D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-14 BMatP= 4.74D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.975D-04 0.291D-02 0.172D-02-0.115D-01-0.334D-01 0.293D-02 - Coeff-Com: 0.246D+00-0.896D-01-0.340D+00 0.128D+00 0.109D+01 - Coeff: -0.975D-04 0.291D-02 0.172D-02-0.115D-01-0.334D-01 0.293D-02 - Coeff: 0.246D+00-0.896D-01-0.340D+00 0.128D+00 0.109D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=4.87D-09 MaxDP=2.80D-07 DE=-3.92D-12 OVMax= 1.66D-06 - - SCF Done: E(UM062X) = -230.711463307 A.U. after 21 cycles - NFock= 21 Conv=0.49D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294983937772D+02 PE=-7.813328569357D+02 EE= 2.010180322821D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 13:45:10 2019, MaxMem= 671088640 cpu: 694.7 elap: 51.9 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.87D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711402 working-precision words and 3249 shell-pairs - IPart= 0 NShTot= 3249 NBatch= 60 AvBLen= 54.2 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462054 working-precision words and 3375 shell-pairs - PRISM was handed 33462054 working-precision words and 3375 shell-pairs - PRISM was handed 33462054 working-precision words and 3375 shell-pairs - PRISM was handed 33462054 working-precision words and 3375 shell-pairs - PRISM was handed 33462054 working-precision words and 3375 shell-pairs - PRISM was handed 33462054 working-precision words and 3375 shell-pairs - PRISM was handed 33462054 working-precision words and 3375 shell-pairs - PRISM was handed 33462054 working-precision words and 3375 shell-pairs - PRISM was handed 33462054 working-precision words and 3375 shell-pairs - PRISM was handed 33462054 working-precision words and 3375 shell-pairs - PRISM was handed 33462054 working-precision words and 3375 shell-pairs - PRISM was handed 33462054 working-precision words and 3375 shell-pairs - PRISM was handed 33462054 working-precision words and 3375 shell-pairs - PRISM was handed 33462054 working-precision words and 3375 shell-pairs - PRISM was handed 33462054 working-precision words and 3375 shell-pairs - PRISM was handed 33462054 working-precision words and 3375 shell-pairs - PRISM was handed 33462054 working-precision words and 3375 shell-pairs - PRISM was handed 33462054 working-precision words and 3375 shell-pairs - PRISM was handed 33462054 working-precision words and 3375 shell-pairs - PRISM was handed 33462054 working-precision words and 3375 shell-pairs - IPart= 0 NShTot= 207 NBatch= 62 AvBLen= 3.3 - IPart= 1 NShTot= 202 NBatch= 58 AvBLen= 3.5 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 10 NShTot= 164 NBatch= 25 AvBLen= 6.6 - IPart= 13 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 2 NShTot= 196 NBatch= 52 AvBLen= 3.8 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 11 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 4 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 3 NShTot= 188 NBatch= 45 AvBLen= 4.2 - IPart= 19 NShTot= 147 NBatch= 21 AvBLen= 7.0 - IPart= 8 NShTot= 168 NBatch= 27 AvBLen= 6.2 - IPart= 5 NShTot= 177 NBatch= 35 AvBLen= 5.1 - IPart= 15 NShTot= 153 NBatch= 21 AvBLen= 7.3 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 6 NShTot= 173 NBatch= 31 AvBLen= 5.6 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476166 working-precision words and 3113 shell-pairs - PRISM was handed 33476166 working-precision words and 3113 shell-pairs - PRISM was handed 33476166 working-precision words and 3113 shell-pairs - PRISM was handed 33476166 working-precision words and 3113 shell-pairs - PRISM was handed 33476166 working-precision words and 3113 shell-pairs - PRISM was handed 33476166 working-precision words and 3113 shell-pairs - PRISM was handed 33476166 working-precision words and 3113 shell-pairs - PRISM was handed 33476166 working-precision words and 3113 shell-pairs - PRISM was handed 33476166 working-precision words and 3113 shell-pairs - PRISM was handed 33476166 working-precision words and 3113 shell-pairs - PRISM was handed 33476166 working-precision words and 3113 shell-pairs - PRISM was handed 33476166 working-precision words and 3113 shell-pairs - PRISM was handed 33476166 working-precision words and 3113 shell-pairs - PRISM was handed 33476166 working-precision words and 3113 shell-pairs - PRISM was handed 33476166 working-precision words and 3113 shell-pairs - PRISM was handed 33476166 working-precision words and 3113 shell-pairs - PRISM was handed 33476166 working-precision words and 3113 shell-pairs - PRISM was handed 33476166 working-precision words and 3113 shell-pairs - PRISM was handed 33476166 working-precision words and 3113 shell-pairs - PRISM was handed 33476166 working-precision words and 3113 shell-pairs - IPart= 3 NShTot= 1914 NBatch= 174 AvBLen= 11.0 - IPart= 4 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 5 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 2 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 15 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 14 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 19 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 9 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 12 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 11 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 0 NShTot= 2079 NBatch= 189 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 1 NShTot= 2002 NBatch= 182 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 13 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -5.161329321177D-01 Y= 7.315779863728D-01 Z= 2.583642016958D-01 - I= 1 X= 3.162369108319D+00 Y= 7.230826135490D+00 Z= 2.203216173296D+00 - I= 2 X= -6.807990055622D+00 Y= -9.536082226539D+00 Z= -3.304721438803D+00 - I= 3 X= 2.781713947969D+00 Y= 1.915749296656D+00 Z= -4.724461279510D-01 - I= 4 X= 2.107893585343D+00 Y= -2.521495803529D+00 Z= 5.560783105614D-01 - I= 5 X= 2.490770113556D+00 Y= 7.767260656123D-01 Z= 1.319177741932D+00 - I= 6 X= -1.266010654112D+00 Y= 2.412638531637D+00 Z= 5.474026784464D-01 - I= 7 X= 9.614295018798D-01 Y= 5.660203686568D-01 Z= -2.695252566675D+00 - I= 8 X= -4.774044434186D-01 Y= -6.406799335960D-01 Z= 2.817645189275D+00 - I= 9 X= 1.855912915527D+00 Y= -2.331279444846D+00 Z= -5.707985094849D-01 - I= 10 X= -2.813175748544D+00 Y= 3.054072500966D+00 Z= 1.068558219018D+00 - I= 11 X= -1.995508270896D+00 Y= -9.264954905076D-01 Z= -1.468859669614D+00 - Leave Link 701 at Thu May 23 13:45:10 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:45:10 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670734021 working-precision words and 3249 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5279625 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472274 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472274 working-precision words and 3249 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472274 working-precision words and 3249 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472274 working-precision words and 3249 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472274 working-precision words and 3249 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472274 working-precision words and 3249 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472274 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472274 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472274 working-precision words and 3249 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472274 working-precision words and 3249 shell-pairs - PrismC was handed 33472274 working-precision words and 3249 shell-pairs - PrismC was handed 33472274 working-precision words and 3249 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472274 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472274 working-precision words and 3249 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472274 working-precision words and 3249 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472274 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472274 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472274 working-precision words and 3249 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472274 working-precision words and 3249 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472274 working-precision words and 3249 shell-pairs - IPart= 19 NShTot= 210633 NShNF= 210633 NShFF= 0 MinMC= 7 - NShCPU= 210633 NBCPU= 4689 AvBCPU= 44.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 180743 NShNF= 180743 NShFF= 0 MinMC= 7 - NShCPU= 180743 NBCPU= 4153 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 181879 NShNF= 181879 NShFF= 0 MinMC= 7 - NShCPU= 181879 NBCPU= 4457 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 213044 NShNF= 213044 NShFF= 0 MinMC= 7 - NShCPU= 213044 NBCPU= 4609 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 171196 NShNF= 171196 NShFF= 0 MinMC= 7 - NShCPU= 171196 NBCPU= 4831 AvBCPU= 35.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 178950 NShNF= 178950 NShFF= 0 MinMC= 7 - NShCPU= 178950 NBCPU= 4545 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 354565 NShNF= 354565 NShFF= 0 MinMC= 7 - NShCPU= 354565 NBCPU= 7642 AvBCPU= 46.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 187954 NShNF= 187954 NShFF= 0 MinMC= 7 - NShCPU= 187954 NBCPU= 4487 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 213812 NShNF= 213812 NShFF= 0 MinMC= 7 - NShCPU= 213812 NBCPU= 4719 AvBCPU= 45.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 178735 NShNF= 178735 NShFF= 0 MinMC= 7 - NShCPU= 178735 NBCPU= 4642 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 192979 NShNF= 192979 NShFF= 0 MinMC= 7 - NShCPU= 192979 NBCPU= 4481 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 200966 NShNF= 200966 NShFF= 0 MinMC= 7 - NShCPU= 200966 NBCPU= 4602 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 203447 NShNF= 203447 NShFF= 0 MinMC= 7 - NShCPU= 203447 NBCPU= 4457 AvBCPU= 45.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 185753 NShNF= 185753 NShFF= 0 MinMC= 7 - NShCPU= 185753 NBCPU= 4055 AvBCPU= 45.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 192081 NShNF= 192081 NShFF= 0 MinMC= 7 - NShCPU= 192081 NBCPU= 4573 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 180397 NShNF= 180397 NShFF= 0 MinMC= 7 - NShCPU= 180397 NBCPU= 4749 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 321928 NShNF= 321928 NShFF= 0 MinMC= 7 - NShCPU= 321928 NBCPU= 7791 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 196673 NShNF= 196673 NShFF= 0 MinMC= 7 - NShCPU= 196673 NBCPU= 4633 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 238509 NShNF= 238509 NShFF= 0 MinMC= 7 - NShCPU= 238509 NBCPU= 4910 AvBCPU= 48.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 188507 NShNF= 188507 NShFF= 0 MinMC= 7 - NShCPU= 188507 NBCPU= 4398 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5684225 LenVP= 33472275 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 17 9535 of 10676 points in 12 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10485 of 11996 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10866 of 11920 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10485 of 11364 points in 8 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9204 of 10198 points in 12 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10999 of 12908 points in 13 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 8760 of 9496 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10070 of 10262 points in 7 batches and 35 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 18194 of 19990 points in 18 batches and 123 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 15150 of 15916 points in 13 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10795 of 11582 points in 13 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11079 of 12628 points in 11 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10191 of 10662 points in 11 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10055 of 10402 points in 9 batches and 35 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9760 of 10444 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11453 of 12958 points in 12 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11061 of 12362 points in 12 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10455 of 11160 points in 9 batches and 37 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 14631 of 16884 points in 17 batches and 94 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 12050 of 13548 points in 12 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -5.161329321177D-01 Y= 7.315779863728D-01 Z= 2.583642016958D-01 - I= 1 X= -2.456807070133D-03 Y= 4.709949443473D-04 Z= 2.339493383112D-04 - I= 2 X= 1.326129262318D-03 Y= -2.391375471998D-03 Z= -7.456384792635D-04 - I= 3 X= -8.697061912910D-05 Y= -1.802929809074D-04 Z= -1.850670584193D-04 - I= 4 X= -4.732109698535D-05 Y= -2.197308496132D-05 Z= 4.537114456610D-04 - I= 5 X= -4.311081750030D-05 Y= -4.221454775966D-06 Z= 6.638989723307D-06 - I= 6 X= 1.393977974273D-05 Y= 4.816903487237D-05 Z= 2.197306027951D-05 - I= 7 X= 4.261883351120D-06 Y= 4.307783373347D-05 Z= 9.772623839055D-06 - I= 8 X= -3.635314358164D-05 Y= -8.411171345879D-05 Z= -1.171035911929D-04 - I= 9 X= -4.060640454573D-05 Y= 3.605762985881D-05 Z= -1.443462260720D-04 - I= 10 X= 1.770110181629D-03 Y= 1.653330724739D-03 Z= 4.374222955170D-04 - I= 11 X= -4.032719550917D-04 Y= 4.303445386193D-04 Z= 2.868760164132D-05 - Leave Link 703 at Thu May 23 13:45:15 2019, MaxMem= 671088640 cpu: 90.1 elap: 4.5 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-5.16132932D-01 7.31577986D-01 2.58364202D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.002456807 0.000470995 0.000233949 - 2 8 0.001326129 -0.002391375 -0.000745638 - 3 6 -0.000086971 -0.000180293 -0.000185067 - 4 6 -0.000047321 -0.000021973 0.000453711 - 5 1 -0.000043111 -0.000004221 0.000006639 - 6 1 0.000013940 0.000048169 0.000021973 - 7 1 0.000004262 0.000043078 0.000009773 - 8 1 -0.000036353 -0.000084112 -0.000117104 - 9 1 -0.000040606 0.000036058 -0.000144346 - 10 1 0.001770110 0.001653331 0.000437422 - 11 1 -0.000403272 0.000430345 0.000028688 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002456807 RMS 0.000799397 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.002399337 0.000350381 0.000657939 - 2 8 0.001103210 -0.000774871 -0.002493145 - 3 6 -0.000109636 -0.000177658 -0.000175319 - 4 6 -0.000025417 0.000455805 -0.000013123 - 5 1 -0.000042907 0.000008870 -0.000000875 - 6 1 0.000018620 0.000020501 0.000047227 - 7 1 0.000007973 0.000008884 0.000042742 - 8 1 -0.000048528 -0.000113817 -0.000082464 - 9 1 -0.000045168 -0.000142649 0.000037363 - 10 1 0.001909096 0.000322152 0.001519770 - 11 1 -0.000367905 0.000042402 0.000459886 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002493145 RMS 0.000799397 - Final forces over variables, Energy=-2.30711463D+02: - 2.15820679D-04 1.35354686D-04 8.42881736D-04 2.90353866D-04 - 8.49475817D-05-6.15399017D-04 6.69065375D-05 3.33232951D-05 - -4.02072564D-05 6.84686405D-04-1.99506790D-05 5.01604204D-05 - -8.03768689D-05-1.96172644D-04 1.85603061D-04-5.62376524D-05 - 5.90711693D-05 2.35485782D-05-1.07884534D-05 2.47667459D-05 - -7.76125415D-04 1.68507690D-03 1.62398300D-04-4.84037275D-04 - -6.57449533D-04 1.52807255D-03 4.71682945D-05-1.17627266D-04 - -5.43470365D-05-1.59990361D-04 1.39154115D-04 3.48112746D-04 - -2.29300361D-04 6.98441140D-05 2.78802746D-04-3.01892786D-04 - -2.74831060D-06 2.06210321D-04-7.89534514D-04-6.36180861D-05 - -4.60159517D-04 - Leave Link 716 at Thu May 23 13:45:15 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002790322 RMS 0.000680227 - Search for a saddle point. - Step number 11 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 7 9 10 11 - ITU= 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.01325 0.00044 0.00176 0.00261 0.00815 - Eigenvalues --- 0.01552 0.02198 0.03136 0.04044 0.04503 - Eigenvalues --- 0.04550 0.09043 0.09451 0.11398 0.11750 - Eigenvalues --- 0.12000 0.16132 0.16470 0.29612 0.33709 - Eigenvalues --- 0.33911 0.34269 0.34898 0.35145 0.36552 - Eigenvalues --- 0.48251 0.52411 - Eigenvectors required to have negative eigenvalues: - D2 D3 A3 D1 A1 - 1 -0.65039 -0.42912 0.39581 0.33568 -0.17822 - D13 D15 D14 A2 A16 - 1 0.16415 0.15961 0.15886 0.06049 -0.04371 - RFO step: Lambda0=7.071790647D-05 Lambda=-2.43446334D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.02918508 RMS(Int)= 0.01159678 - Iteration 2 RMS(Cart)= 0.00549452 RMS(Int)= 0.00192676 - Iteration 3 RMS(Cart)= 0.00025489 RMS(Int)= 0.00040513 - Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00040513 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040513 - ITry= 1 IFail=0 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47342 -0.00177 0.00000 -0.00040 -0.00040 2.47302 - R2 1.83726 0.00025 0.00000 0.00021 0.00021 1.83747 - R3 4.88684 0.00067 0.00000 0.00009 0.00009 4.88693 - R4 2.87884 0.00010 0.00000 0.00045 0.00045 2.87930 - R5 2.05972 0.00003 0.00000 0.00002 0.00002 2.05974 - R6 2.05907 -0.00003 0.00000 -0.00043 -0.00043 2.05864 - R7 2.05958 0.00000 0.00000 -0.00001 -0.00001 2.05957 - R8 2.05963 0.00010 0.00000 0.00020 0.00020 2.05983 - R9 2.05960 0.00002 0.00000 0.00007 0.00007 2.05967 - R10 2.05726 0.00020 0.00000 0.00048 0.00048 2.05774 - A1 1.86327 -0.00279 0.00000 -0.02519 -0.02464 1.83863 - A2 1.28141 0.00269 0.00000 0.05674 0.05713 1.33855 - A3 3.13144 0.00035 0.00000 -0.10340 -0.10360 3.02785 - A4 1.94540 0.00004 0.00000 -0.00101 -0.00101 1.94438 - A5 1.93611 -0.00004 0.00000 0.00077 0.00077 1.93688 - A6 1.94142 -0.00006 0.00000 -0.00037 -0.00037 1.94105 - A7 1.88152 0.00003 0.00000 0.00064 0.00064 1.88216 - A8 1.87827 0.00001 0.00000 0.00006 0.00006 1.87833 - A9 1.87822 0.00004 0.00000 -0.00005 -0.00005 1.87817 - A10 1.94071 -0.00015 0.00000 -0.00022 -0.00023 1.94048 - A11 1.94034 -0.00000 0.00000 -0.00148 -0.00148 1.93886 - A12 1.93997 0.00017 0.00000 0.00369 0.00369 1.94366 - A13 1.88078 -0.00000 0.00000 -0.00171 -0.00171 1.87907 - A14 1.87286 -0.00002 0.00000 0.00069 0.00069 1.87355 - A15 1.88639 0.00000 0.00000 -0.00107 -0.00107 1.88532 - A16 2.01052 -0.00007 0.00000 0.03948 0.03948 2.05000 - D1 1.87849 0.00012 0.00000 -0.00510 -0.00370 1.87479 - D2 -2.61343 -0.00012 0.00000 0.02939 0.03085 -2.58258 - D3 -0.73205 -0.00013 0.00000 0.05334 0.05188 -0.68016 - D4 1.04370 -0.00002 0.00000 -0.00392 -0.00392 1.03977 - D5 -1.05191 0.00009 0.00000 -0.00062 -0.00062 -1.05253 - D6 3.12906 -0.00003 0.00000 -0.00075 -0.00075 3.12830 - D7 -1.05314 -0.00005 0.00000 -0.00458 -0.00458 -1.05772 - D8 3.13444 0.00006 0.00000 -0.00127 -0.00127 3.13316 - D9 1.03221 -0.00006 0.00000 -0.00141 -0.00141 1.03081 - D10 3.14002 -0.00003 0.00000 -0.00478 -0.00478 3.13524 - D11 1.04441 0.00008 0.00000 -0.00147 -0.00147 1.04294 - D12 -1.05781 -0.00004 0.00000 -0.00161 -0.00161 -1.05942 - D13 -1.11885 0.00000 0.00000 0.01191 0.01191 -1.10694 - D14 1.00654 -0.00009 0.00000 0.01432 0.01432 1.02086 - D15 3.03053 -0.00010 0.00000 0.01214 0.01214 3.04267 - Item Value Threshold Converged? - Maximum Force 0.002790 0.000450 NO - RMS Force 0.000680 0.000300 NO - Maximum Displacement 0.140124 0.001800 NO - RMS Displacement 0.034470 0.001200 NO - Predicted change in Energy=-8.777071D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:45:15 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.397285 -0.301795 -0.655276 - 2 8 0 2.062914 -0.033928 0.439164 - 3 6 0 -2.089046 0.126013 -0.385344 - 4 6 0 -1.419009 -0.228581 0.936340 - 5 1 0 -3.040510 -0.393036 -0.500830 - 6 1 0 -1.455814 -0.146220 -1.228946 - 7 1 0 -2.286462 1.195729 -0.452911 - 8 1 0 -1.227618 -1.299394 1.006053 - 9 1 0 -2.047387 0.050785 1.781942 - 10 1 0 2.061333 -0.625113 -1.287703 - 11 1 0 -0.462306 0.279969 1.045059 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308668 0.000000 - 3 C 3.522838 4.236056 0.000000 - 4 C 3.235756 3.522622 1.523658 0.000000 - 5 H 4.441420 5.201682 1.089970 2.172963 0.000000 - 6 H 2.914357 3.895722 1.089385 2.167165 1.761345 - 7 H 3.981649 4.607052 1.089876 2.170518 1.759278 - 8 H 3.262719 3.570766 2.170214 1.090014 2.525621 - 9 H 4.234396 4.324905 2.168991 1.089930 2.528700 - 10 H 0.972347 1.825260 4.313246 4.149263 5.167382 - 11 H 2.586053 2.615794 2.171644 1.088910 3.080560 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758703 0.000000 - 8 H 2.525293 3.078208 0.000000 - 9 H 3.074772 2.522424 1.759832 0.000000 - 10 H 3.550086 4.787031 4.066100 5.173117 0.000000 - 11 H 2.517895 2.531812 1.755452 1.762953 3.553830 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 2.85D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.502852 0.601878 0.133430 - 2 8 0 -2.076447 -0.526380 -0.199190 - 3 6 0 2.009605 0.589156 -0.136520 - 4 6 0 1.419597 -0.787104 0.145143 - 5 1 0 2.926061 0.752690 0.430401 - 6 1 0 1.306518 1.377063 0.131117 - 7 1 0 2.249872 0.706531 -1.193082 - 8 1 0 1.185436 -0.906238 1.203021 - 9 1 0 2.118311 -1.577100 -0.129907 - 10 1 0 -2.223986 1.175369 0.444126 - 11 1 0 0.496966 -0.944610 -0.411336 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.3245125 2.4269060 2.1616705 - Leave Link 202 at Thu May 23 13:45:15 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.4108946382 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:45:15 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.18D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:45:15 2019, MaxMem= 671088640 cpu: 5.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:45:15 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999989 -0.003786 -0.001037 0.002417 Ang= -0.53 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652732674802 - Leave Link 401 at Thu May 23 13:45:16 2019, MaxMem= 671088640 cpu: 12.6 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.708505132774 - DIIS: error= 3.29D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.708505132774 IErMin= 1 ErrMin= 3.29D-03 - ErrMax= 3.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-03 BMatP= 7.37D-03 - IDIUse=3 WtCom= 9.67D-01 WtEn= 3.29D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.009 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.06D-04 MaxDP=8.96D-03 OVMax= 1.75D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711057796824 Delta-E= -0.002552664050 Rises=F Damp=F - DIIS: error= 7.56D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711057796824 IErMin= 2 ErrMin= 7.56D-04 - ErrMax= 7.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-04 BMatP= 7.37D-03 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.56D-03 - Coeff-Com: -0.156D+00 0.116D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.155D+00 0.116D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.54D-05 MaxDP=2.58D-03 DE=-2.55D-03 OVMax= 1.17D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711273628414 Delta-E= -0.000215831590 Rises=F Damp=F - DIIS: error= 3.97D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711273628414 IErMin= 3 ErrMin= 3.97D-04 - ErrMax= 3.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-05 BMatP= 3.42D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.97D-03 - Coeff-Com: -0.689D-01 0.384D+00 0.685D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.687D-01 0.382D+00 0.686D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.32D-05 MaxDP=8.82D-04 DE=-2.16D-04 OVMax= 5.82D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711312958417 Delta-E= -0.000039330003 Rises=F Damp=F - DIIS: error= 2.88D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711312958417 IErMin= 4 ErrMin= 2.88D-04 - ErrMax= 2.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-05 BMatP= 9.98D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 - Coeff-Com: 0.867D-02-0.139D+00 0.424D+00 0.706D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.864D-02-0.139D+00 0.423D+00 0.707D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.22D-05 MaxDP=1.14D-03 DE=-3.93D-05 OVMax= 6.94D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711352035163 Delta-E= -0.000039076746 Rises=F Damp=F - DIIS: error= 2.78D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711352035163 IErMin= 5 ErrMin= 2.78D-04 - ErrMax= 2.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 5.69D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 - Coeff-Com: 0.123D-01-0.766D-01-0.104D+00 0.179D-01 0.115D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.122D-01-0.764D-01-0.103D+00 0.178D-01 0.115D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.50D-05 MaxDP=1.38D-03 DE=-3.91D-05 OVMax= 8.59D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711385168995 Delta-E= -0.000033133833 Rises=F Damp=F - DIIS: error= 2.45D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711385168995 IErMin= 6 ErrMin= 2.45D-04 - ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-06 BMatP= 1.21D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 - Coeff-Com: -0.960D-02 0.122D+00-0.248D+00-0.505D+00-0.463D+00 0.210D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.957D-02 0.121D+00-0.247D+00-0.504D+00-0.462D+00 0.210D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.96D-05 MaxDP=2.73D-03 DE=-3.31D-05 OVMax= 1.72D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711433650149 Delta-E= -0.000048481154 Rises=F Damp=F - DIIS: error= 1.63D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711433650149 IErMin= 7 ErrMin= 1.63D-04 - ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-06 BMatP= 7.89D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 - Coeff-Com: -0.129D-01 0.102D+00 0.890D-02-0.167D+00-0.982D+00 0.677D+00 - Coeff-Com: 0.137D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.128D-01 0.101D+00 0.889D-02-0.166D+00-0.980D+00 0.676D+00 - Coeff: 0.137D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.63D-05 MaxDP=2.51D-03 DE=-4.85D-05 OVMax= 1.61D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711458875550 Delta-E= -0.000025225400 Rises=F Damp=F - DIIS: error= 7.82D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711458875550 IErMin= 8 ErrMin= 7.82D-05 - ErrMax= 7.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-07 BMatP= 3.69D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.460D-02-0.636D-01 0.120D+00 0.253D+00 0.286D+00-0.108D+01 - Coeff-Com: -0.430D-01 0.152D+01 - Coeff: 0.460D-02-0.636D-01 0.120D+00 0.253D+00 0.286D+00-0.108D+01 - Coeff: -0.430D-01 0.152D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.87D-05 MaxDP=1.51D-03 DE=-2.52D-05 OVMax= 9.99D-03 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711464847635 Delta-E= -0.000005972085 Rises=F Damp=F - DIIS: error= 1.91D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711464847635 IErMin= 9 ErrMin= 1.91D-05 - ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-08 BMatP= 9.43D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.157D-02-0.144D-01 0.546D-02 0.193D-01 0.108D+00-0.969D-01 - Coeff-Com: -0.151D+00-0.315D-02 0.113D+01 - Coeff: 0.157D-02-0.144D-01 0.546D-02 0.193D-01 0.108D+00-0.969D-01 - Coeff: -0.151D+00-0.315D-02 0.113D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.97D-06 MaxDP=3.02D-04 DE=-5.97D-06 OVMax= 2.06D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 10 Pass 1 IDiag 1: - E= -230.711508567899 Delta-E= -0.000043720264 Rises=F Damp=F - DIIS: error= 1.62D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711508567899 IErMin= 1 ErrMin= 1.62D-05 - ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-07 BMatP= 5.25D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.97D-06 MaxDP=3.02D-04 DE=-4.37D-05 OVMax= 9.34D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.711508667276 Delta-E= -0.000000099376 Rises=F Damp=F - DIIS: error= 5.24D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711508667276 IErMin= 2 ErrMin= 5.24D-06 - ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 5.25D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.216D-02 0.100D+01 - Coeff: -0.216D-02 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.17D-07 MaxDP=1.85D-05 DE=-9.94D-08 OVMax= 5.75D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711508671918 Delta-E= -0.000000004643 Rises=F Damp=F - DIIS: error= 5.73D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711508671918 IErMin= 2 ErrMin= 5.24D-06 - ErrMax= 5.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.04D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.361D-01 0.549D+00 0.487D+00 - Coeff: -0.361D-01 0.549D+00 0.487D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.95D-07 MaxDP=9.59D-06 DE=-4.64D-09 OVMax= 2.77D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711508676948 Delta-E= -0.000000005030 Rises=F Damp=F - DIIS: error= 2.49D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711508676948 IErMin= 4 ErrMin= 2.49D-06 - ErrMax= 2.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 2.04D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.126D-01 0.727D-01 0.150D+00 0.790D+00 - Coeff: -0.126D-01 0.727D-01 0.150D+00 0.790D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.35D-07 MaxDP=7.05D-06 DE=-5.03D-09 OVMax= 3.85D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711508678509 Delta-E= -0.000000001561 Rises=F Damp=F - DIIS: error= 2.13D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711508678509 IErMin= 5 ErrMin= 2.13D-06 - ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-10 BMatP= 1.78D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.946D-02-0.177D+00-0.149D+00 0.346D+00 0.970D+00 - Coeff: 0.946D-02-0.177D+00-0.149D+00 0.346D+00 0.970D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.72D-07 MaxDP=7.55D-06 DE=-1.56D-09 OVMax= 5.50D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711508680131 Delta-E= -0.000000001622 Rises=F Damp=F - DIIS: error= 1.71D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711508680131 IErMin= 6 ErrMin= 1.71D-06 - ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-10 BMatP= 9.96D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.144D-02 0.152D-01-0.242D-01-0.278D+00-0.243D+00 0.153D+01 - Coeff: 0.144D-02 0.152D-01-0.242D-01-0.278D+00-0.243D+00 0.153D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.03D-07 MaxDP=1.01D-05 DE=-1.62D-09 OVMax= 6.97D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711508681571 Delta-E= -0.000000001440 Rises=F Damp=F - DIIS: error= 1.23D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711508681571 IErMin= 7 ErrMin= 1.23D-06 - ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 3.56D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.481D-02 0.954D-01 0.820D-01-0.173D+00-0.523D+00-0.142D+00 - Coeff-Com: 0.167D+01 - Coeff: -0.481D-02 0.954D-01 0.820D-01-0.173D+00-0.523D+00-0.142D+00 - Coeff: 0.167D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.45D-07 MaxDP=1.28D-05 DE=-1.44D-09 OVMax= 8.54D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711508682782 Delta-E= -0.000000001211 Rises=F Damp=F - DIIS: error= 7.30D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711508682782 IErMin= 8 ErrMin= 7.30D-07 - ErrMax= 7.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-11 BMatP= 2.05D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.534D-03-0.108D-01 0.218D-01 0.162D+00 0.197D+00-0.103D+01 - Coeff-Com: -0.424D-01 0.170D+01 - Coeff: -0.534D-03-0.108D-01 0.218D-01 0.162D+00 0.197D+00-0.103D+01 - Coeff: -0.424D-01 0.170D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.49D-07 MaxDP=1.32D-05 DE=-1.21D-09 OVMax= 8.66D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711508683455 Delta-E= -0.000000000673 Rises=F Damp=F - DIIS: error= 2.77D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711508683455 IErMin= 9 ErrMin= 2.77D-07 - ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 9.41D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.218D-02-0.522D-01-0.295D-01 0.114D+00 0.343D+00-0.257D+00 - Coeff-Com: -0.800D+00 0.543D+00 0.114D+01 - Coeff: 0.218D-02-0.522D-01-0.295D-01 0.114D+00 0.343D+00-0.257D+00 - Coeff: -0.800D+00 0.543D+00 0.114D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.32D-07 MaxDP=7.13D-06 DE=-6.73D-10 OVMax= 4.60D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711508683588 Delta-E= -0.000000000133 Rises=F Damp=F - DIIS: error= 8.15D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711508683588 IErMin=10 ErrMin= 8.15D-08 - ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-12 BMatP= 2.78D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.159D-03 0.282D-02-0.529D-03-0.455D-01-0.307D-01 0.177D+00 - Coeff-Com: 0.423D-01-0.300D+00-0.801D-01 0.123D+01 - Coeff: 0.159D-03 0.282D-02-0.529D-03-0.455D-01-0.307D-01 0.177D+00 - Coeff: 0.423D-01-0.300D+00-0.801D-01 0.123D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.01D-08 MaxDP=1.61D-06 DE=-1.33D-10 OVMax= 1.03D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711508683591 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 3.47D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711508683591 IErMin=11 ErrMin= 3.47D-08 - ErrMax= 3.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-13 BMatP= 3.15D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.299D-03 0.770D-02 0.573D-02-0.244D-01-0.438D-01 0.458D-01 - Coeff-Com: 0.114D+00-0.936D-01-0.171D+00 0.664D-01 0.109D+01 - Coeff: -0.299D-03 0.770D-02 0.573D-02-0.244D-01-0.438D-01 0.458D-01 - Coeff: 0.114D+00-0.936D-01-0.171D+00 0.664D-01 0.109D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.75D-09 MaxDP=2.84D-07 DE=-3.07D-12 OVMax= 1.78D-06 - - SCF Done: E(UM062X) = -230.711508684 A.U. after 20 cycles - NFock= 20 Conv=0.58D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295014893509D+02 PE=-7.799361849123D+02 EE= 2.003122922396D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 13:46:03 2019, MaxMem= 671088640 cpu: 647.1 elap: 47.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 5.75D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670712110 working-precision words and 3239 shell-pairs - IPart= 0 NShTot= 3239 NBatch= 62 AvBLen= 52.2 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462340 working-precision words and 3369 shell-pairs - PRISM was handed 33462340 working-precision words and 3369 shell-pairs - PRISM was handed 33462340 working-precision words and 3369 shell-pairs - PRISM was handed 33462340 working-precision words and 3369 shell-pairs - PRISM was handed 33462340 working-precision words and 3369 shell-pairs - PRISM was handed 33462340 working-precision words and 3369 shell-pairs - PRISM was handed 33462340 working-precision words and 3369 shell-pairs - PRISM was handed 33462340 working-precision words and 3369 shell-pairs - PRISM was handed 33462340 working-precision words and 3369 shell-pairs - PRISM was handed 33462340 working-precision words and 3369 shell-pairs - PRISM was handed 33462340 working-precision words and 3369 shell-pairs - PRISM was handed 33462340 working-precision words and 3369 shell-pairs - PRISM was handed 33462340 working-precision words and 3369 shell-pairs - PRISM was handed 33462340 working-precision words and 3369 shell-pairs - PRISM was handed 33462340 working-precision words and 3369 shell-pairs - PRISM was handed 33462340 working-precision words and 3369 shell-pairs - PRISM was handed 33462340 working-precision words and 3369 shell-pairs - PRISM was handed 33462340 working-precision words and 3369 shell-pairs - PRISM was handed 33462340 working-precision words and 3369 shell-pairs - PRISM was handed 33462340 working-precision words and 3369 shell-pairs - IPart= 8 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 0 NShTot= 206 NBatch= 61 AvBLen= 3.4 - IPart= 3 NShTot= 190 NBatch= 46 AvBLen= 4.1 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 10 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 4 NShTot= 180 NBatch= 36 AvBLen= 5.0 - IPart= 5 NShTot= 178 NBatch= 35 AvBLen= 5.1 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 7 NShTot= 171 NBatch= 29 AvBLen= 5.9 - IPart= 19 NShTot= 147 NBatch= 21 AvBLen= 7.0 - IPart= 9 NShTot= 165 NBatch= 27 AvBLen= 6.1 - IPart= 6 NShTot= 175 NBatch= 32 AvBLen= 5.5 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 15 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 11 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 2 NShTot= 194 NBatch= 50 AvBLen= 3.9 - IPart= 1 NShTot= 202 NBatch= 58 AvBLen= 3.5 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 16. - PRISM was handed 33476603 working-precision words and 3090 shell-pairs - PRISM was handed 33476603 working-precision words and 3090 shell-pairs - PRISM was handed 33476603 working-precision words and 3090 shell-pairs - PRISM was handed 33476603 working-precision words and 3090 shell-pairs - PRISM was handed 33476603 working-precision words and 3090 shell-pairs - PRISM was handed 33476603 working-precision words and 3090 shell-pairs - PRISM was handed 33476603 working-precision words and 3090 shell-pairs - PRISM was handed 33476603 working-precision words and 3090 shell-pairs - PRISM was handed 33476603 working-precision words and 3090 shell-pairs - PRISM was handed 33476603 working-precision words and 3090 shell-pairs - PRISM was handed 33476603 working-precision words and 3090 shell-pairs - PRISM was handed 33476603 working-precision words and 3090 shell-pairs - PRISM was handed 33476603 working-precision words and 3090 shell-pairs - PRISM was handed 33476603 working-precision words and 3090 shell-pairs - PRISM was handed 33476603 working-precision words and 3090 shell-pairs - PRISM was handed 33476603 working-precision words and 3090 shell-pairs - PRISM was handed 33476603 working-precision words and 3090 shell-pairs - PRISM was handed 33476603 working-precision words and 3090 shell-pairs - PRISM was handed 33476603 working-precision words and 3090 shell-pairs - PRISM was handed 33476603 working-precision words and 3090 shell-pairs - IPart= 9 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 8 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 10 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 14 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 11 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 15 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 12 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 1 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 3 NShTot= 1881 NBatch= 171 AvBLen= 11.0 - IPart= 2 NShTot= 1892 NBatch= 172 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 13 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 5 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 16 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 19 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 6 NShTot= 1771 NBatch= 161 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 4 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 0 NShTot= 2079 NBatch= 189 AvBLen= 11.0 - PrSmSu: NxtVal= 321. - Force l701 out - I= 0 X= -4.727196043803D-01 Y= 7.234403367683D-01 Z= 3.088663207050D-01 - I= 1 X= 3.593458178925D+00 Y= 7.166297944439D+00 Z= 1.539554524150D+00 - I= 2 X= -7.135703277874D+00 Y= -9.390444969111D+00 Z= -2.940156474891D+00 - I= 3 X= 2.748394279043D+00 Y= 1.917338096160D+00 Z= -4.276445102668D-01 - I= 4 X= 1.995622512462D+00 Y= -2.498752016460D+00 Z= 5.069447403200D-01 - I= 5 X= 2.513878856491D+00 Y= 7.104273621730D-01 Z= 1.300169242624D+00 - I= 6 X= -1.236805314180D+00 Y= 2.408298896418D+00 Z= 6.241009215155D-01 - I= 7 X= 9.320387513044D-01 Y= 6.086498789851D-01 Z= -2.689847171056D+00 - I= 8 X= -4.424702079122D-01 Y= -6.932936740723D-01 Z= 2.804467268564D+00 - I= 9 X= 1.815189254620D+00 Y= -2.331476927986D+00 Z= -6.414090226455D-01 - I= 10 X= -2.748953516459D+00 Y= 2.975040146838D+00 Z= 1.362736631457D+00 - I= 11 X= -2.034649516420D+00 Y= -8.720847373839D-01 Z= -1.438916149770D+00 - Leave Link 701 at Thu May 23 13:46:04 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:46:04 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670734576 working-precision words and 3244 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5263390 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472568 working-precision words and 3244 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472568 working-precision words and 3244 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472568 working-precision words and 3244 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472568 working-precision words and 3244 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472568 working-precision words and 3244 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472568 working-precision words and 3244 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472568 working-precision words and 3244 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472568 working-precision words and 3244 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472568 working-precision words and 3244 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472568 working-precision words and 3244 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472568 working-precision words and 3244 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472568 working-precision words and 3244 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472568 working-precision words and 3244 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472568 working-precision words and 3244 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472568 working-precision words and 3244 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472568 working-precision words and 3244 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472568 working-precision words and 3244 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472568 working-precision words and 3244 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472568 working-precision words and 3244 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472568 working-precision words and 3244 shell-pairs - IPart= 2 NShTot= 377068 NShNF= 377068 NShFF= 0 MinMC= 7 - NShCPU= 377068 NBCPU= 8056 AvBCPU= 46.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 173898 NShNF= 173898 NShFF= 0 MinMC= 7 - NShCPU= 173898 NBCPU= 4422 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 162035 NShNF= 162035 NShFF= 0 MinMC= 7 - NShCPU= 162035 NBCPU= 4294 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 256135 NShNF= 256135 NShFF= 0 MinMC= 7 - NShCPU= 256135 NBCPU= 5629 AvBCPU= 45.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 220540 NShNF= 220540 NShFF= 0 MinMC= 7 - NShCPU= 220540 NBCPU= 4641 AvBCPU= 47.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 201962 NShNF= 201962 NShFF= 0 MinMC= 7 - NShCPU= 201962 NBCPU= 4748 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 208359 NShNF= 208359 NShFF= 0 MinMC= 7 - NShCPU= 208359 NBCPU= 4760 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 181872 NShNF= 181872 NShFF= 0 MinMC= 7 - NShCPU= 181872 NBCPU= 4211 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 212933 NShNF= 212933 NShFF= 0 MinMC= 7 - NShCPU= 212933 NBCPU= 4737 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 181326 NShNF= 181326 NShFF= 0 MinMC= 7 - NShCPU= 181326 NBCPU= 4382 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 186109 NShNF= 186109 NShFF= 0 MinMC= 7 - NShCPU= 186109 NBCPU= 4184 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 181655 NShNF= 181655 NShFF= 0 MinMC= 7 - NShCPU= 181655 NBCPU= 4361 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 209415 NShNF= 209415 NShFF= 0 MinMC= 7 - NShCPU= 209415 NBCPU= 4943 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 165497 NShNF= 165497 NShFF= 0 MinMC= 7 - NShCPU= 165497 NBCPU= 4252 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 219777 NShNF= 219777 NShFF= 0 MinMC= 7 - NShCPU= 219777 NBCPU= 4705 AvBCPU= 46.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 203334 NShNF= 203334 NShFF= 0 MinMC= 7 - NShCPU= 203334 NBCPU= 4950 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 183310 NShNF= 183310 NShFF= 0 MinMC= 7 - NShCPU= 183310 NBCPU= 4637 AvBCPU= 39.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 187217 NShNF= 187217 NShFF= 0 MinMC= 7 - NShCPU= 187217 NBCPU= 4040 AvBCPU= 46.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 215321 NShNF= 215321 NShFF= 0 MinMC= 7 - NShCPU= 215321 NBCPU= 5063 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 194949 NShNF= 194949 NShFF= 0 MinMC= 7 - NShCPU= 194949 NBCPU= 4905 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5668865 LenVP= 33472569 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 18 10030 of 11336 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9916 of 10648 points in 11 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 8376 of 8864 points in 8 batches and 37 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9973 of 11034 points in 11 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10098 of 11680 points in 13 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10770 of 11666 points in 10 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 9967 of 11406 points in 11 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10203 of 11048 points in 11 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 18515 of 19568 points in 17 batches and 112 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 14543 of 16282 points in 15 batches and 99 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11397 of 12986 points in 11 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 12426 of 13856 points in 14 batches and 90 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10018 of 11328 points in 11 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 9970 of 10676 points in 11 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11446 of 12228 points in 12 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10553 of 12290 points in 12 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 13820 of 15558 points in 14 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 9309 of 9630 points in 8 batches and 42 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11990 of 12672 points in 9 batches and 38 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 12048 of 12902 points in 10 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -4.727196043803D-01 Y= 7.234403367683D-01 Z= 3.088663207050D-01 - I= 1 X= 1.247779890785D-03 Y= -3.932014643366D-04 Z= -2.900902391518D-04 - I= 2 X= -4.794530180643D-04 Y= 5.723438375203D-04 Z= 3.235497252243D-04 - I= 3 X= 1.368684746406D-04 Y= 1.428001173200D-04 Z= 1.728496267767D-05 - I= 4 X= -2.160607780188D-04 Y= 2.386108925267D-04 Z= 2.099673672147D-04 - I= 5 X= 2.773922524701D-05 Y= -2.349018764070D-05 Z= -5.612166109614D-07 - I= 6 X= 1.456104739797D-04 Y= -9.875044185748D-05 Z= -3.229983999053D-05 - I= 7 X= 3.974013358965D-05 Y= 8.742485005264D-06 Z= -1.774377758279D-05 - I= 8 X= 2.557984352508D-05 Y= -1.281020100200D-04 Z= -5.880081640175D-05 - I= 9 X= 2.007812843052D-05 Y= 7.381384599681D-05 Z= -1.041613588032D-04 - I= 10 X= -5.718058670228D-04 Y= -5.431466367862D-04 Z= -1.634478360890D-04 - I= 11 X= -3.760765070107D-04 Y= 1.503795623312D-04 Z= 1.163030295415D-04 - Leave Link 703 at Thu May 23 13:46:09 2019, MaxMem= 671088640 cpu: 98.4 elap: 4.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-4.72719604D-01 7.23440337D-01 3.08866321D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001247780 -0.000393201 -0.000290090 - 2 8 -0.000479453 0.000572344 0.000323550 - 3 6 0.000136868 0.000142800 0.000017285 - 4 6 -0.000216061 0.000238611 0.000209967 - 5 1 0.000027739 -0.000023490 -0.000000561 - 6 1 0.000145610 -0.000098750 -0.000032300 - 7 1 0.000039740 0.000008742 -0.000017744 - 8 1 0.000025580 -0.000128102 -0.000058801 - 9 1 0.000020078 0.000073814 -0.000104161 - 10 1 -0.000571806 -0.000543147 -0.000163448 - 11 1 -0.000376077 0.000150380 0.000116303 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001247780 RMS 0.000327699 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001202316 -0.000332664 -0.000489373 - 2 8 -0.000422691 0.000325269 0.000614548 - 3 6 0.000147112 0.000006225 0.000133203 - 4 6 -0.000188776 0.000211295 0.000259657 - 5 1 0.000025985 -0.000001016 -0.000025403 - 6 1 0.000136711 -0.000035476 -0.000109768 - 7 1 0.000039364 -0.000019808 0.000005355 - 8 1 0.000013811 -0.000055514 -0.000131337 - 9 1 0.000020185 -0.000107408 0.000068973 - 10 1 -0.000615223 -0.000118909 -0.000506011 - 11 1 -0.000358792 0.000128006 0.000180156 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001202316 RMS 0.000327699 - Final forces over variables, Energy=-2.30711509D+02: - -1.76832434D-03 2.50283427D-04 6.68500399D-04 9.73742196D-05 - 3.31882662D-05-3.02180427D-05 4.40039440D-06 9.61565900D-05 - 2.03637895D-05 1.98766432D-04-2.79032249D-03 2.68559445D-03 - 3.45848706D-04 3.70249709D-05-4.08681901D-05-6.32681489D-05 - 2.72624469D-05 6.80095842D-06 3.70728517D-05-1.51762034D-04 - -4.21605972D-06 1.70347633D-04-3.45925676D-06-1.51377614D-05 - 2.72278402D-06-6.72124629D-05 1.15128757D-04-1.19749485D-04 - -1.32161653D-04-2.20559203D-05 8.71521450D-05-2.87298622D-05 - -5.37573935D-05 5.54506718D-05-6.04313355D-05-3.13569677D-05 - 7.78510975D-05-3.80309097D-05 4.55642077D-06-8.89211045D-05 - -9.93766049D-05 - Leave Link 716 at Thu May 23 13:46:09 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000935121 RMS 0.000269538 - Search for a saddle point. - Step number 12 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 6 7 9 10 11 - 12 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00858 0.00003 0.00177 0.00256 0.01285 - Eigenvalues --- 0.01669 0.02037 0.03143 0.04199 0.04505 - Eigenvalues --- 0.04552 0.09057 0.11326 0.11406 0.11862 - Eigenvalues --- 0.12125 0.16133 0.16535 0.29634 0.33712 - Eigenvalues --- 0.33912 0.34284 0.34899 0.35149 0.36562 - Eigenvalues --- 0.48416 0.52528 - Eigenvectors required to have negative eigenvalues: - D2 D3 A3 D1 D13 - 1 -0.62305 -0.46126 0.45866 0.28242 0.17116 - D14 D15 A1 A16 D8 - 1 0.16808 0.16754 -0.12036 -0.07435 0.02254 - RFO step: Lambda0=6.130386543D-07 Lambda=-1.92150547D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.735 - Iteration 1 RMS(Cart)= 0.14429448 RMS(Int)= 0.05672755 - Iteration 2 RMS(Cart)= 0.05225861 RMS(Int)= 0.01812159 - Iteration 3 RMS(Cart)= 0.00913425 RMS(Int)= 0.00261587 - Iteration 4 RMS(Cart)= 0.00049483 RMS(Int)= 0.00258878 - Iteration 5 RMS(Cart)= 0.00000236 RMS(Int)= 0.00258878 - Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00258878 - ITry= 1 IFail=0 DXMaxC= 6.51D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47302 0.00037 0.00000 -0.00272 -0.00272 2.47030 - R2 1.83747 -0.00005 0.00000 -0.00010 -0.00010 1.83737 - R3 4.88693 0.00040 0.00000 0.01756 0.01756 4.90450 - R4 2.87930 -0.00017 0.00000 -0.00373 -0.00373 2.87557 - R5 2.05974 -0.00002 0.00000 -0.00035 -0.00035 2.05939 - R6 2.05864 0.00017 0.00000 0.00226 0.00226 2.06090 - R7 2.05957 -0.00003 0.00000 -0.00037 -0.00037 2.05920 - R8 2.05983 0.00005 0.00000 -0.00114 -0.00114 2.05869 - R9 2.05967 0.00001 0.00000 -0.00188 -0.00188 2.05779 - R10 2.05774 -0.00019 0.00000 -0.00321 -0.00321 2.05453 - A1 1.83863 0.00094 0.00000 0.02170 0.01067 1.84930 - A2 1.33855 -0.00085 0.00000 0.05339 0.04190 1.38045 - A3 3.02785 -0.00024 0.00000 -0.27221 -0.27510 2.75275 - A4 1.94438 0.00005 0.00000 0.00512 0.00512 1.94950 - A5 1.93688 -0.00007 0.00000 -0.00523 -0.00523 1.93165 - A6 1.94105 -0.00002 0.00000 0.00054 0.00053 1.94158 - A7 1.88216 0.00001 0.00000 -0.00090 -0.00089 1.88127 - A8 1.87833 0.00001 0.00000 0.00079 0.00078 1.87911 - A9 1.87817 0.00002 0.00000 -0.00036 -0.00037 1.87780 - A10 1.94048 -0.00006 0.00000 0.00255 0.00230 1.94278 - A11 1.93886 0.00030 0.00000 0.01331 0.01330 1.95215 - A12 1.94366 -0.00058 0.00000 -0.03640 -0.03648 1.90718 - A13 1.87907 -0.00005 0.00000 0.01179 0.01166 1.89073 - A14 1.87355 0.00020 0.00000 0.00030 0.00007 1.87362 - A15 1.88532 0.00021 0.00000 0.00973 0.00983 1.89515 - A16 2.05000 -0.00053 0.00000 -0.08853 -0.08853 1.96147 - D1 1.87479 0.00003 0.00000 -0.12745 -0.12418 1.75061 - D2 -2.58258 -0.00017 0.00000 -0.21041 -0.21144 -2.79402 - D3 -0.68016 0.00002 0.00000 -0.27257 -0.27155 -0.95171 - D4 1.03977 0.00007 0.00000 0.04581 0.04579 1.08556 - D5 -1.05253 -0.00002 0.00000 0.02031 0.02024 -1.03228 - D6 3.12830 -0.00010 0.00000 0.02355 0.02362 -3.13126 - D7 -1.05772 0.00007 0.00000 0.04704 0.04703 -1.01069 - D8 3.13316 -0.00002 0.00000 0.02154 0.02149 -3.12853 - D9 1.03081 -0.00010 0.00000 0.02479 0.02487 1.05568 - D10 3.13524 0.00011 0.00000 0.05063 0.05062 -3.09733 - D11 1.04294 0.00001 0.00000 0.02513 0.02508 1.06802 - D12 -1.05942 -0.00006 0.00000 0.02838 0.02846 -1.03096 - D13 -1.10694 0.00017 0.00000 -0.18885 -0.18894 -1.29588 - D14 1.02086 -0.00012 0.00000 -0.20776 -0.20768 0.81317 - D15 3.04267 0.00003 0.00000 -0.18895 -0.18894 2.85373 - Item Value Threshold Converged? - Maximum Force 0.000935 0.000450 NO - RMS Force 0.000270 0.000300 YES - Maximum Displacement 0.651177 0.001800 NO - RMS Displacement 0.189613 0.001200 NO - Predicted change in Energy=-1.125495D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:46:09 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.388439 -0.374117 -0.613278 - 2 8 0 2.080149 0.259490 0.297176 - 3 6 0 -2.109986 0.173131 -0.373613 - 4 6 0 -1.396563 -0.250934 0.901817 - 5 1 0 -3.028574 -0.392402 -0.528530 - 6 1 0 -1.470834 0.015181 -1.243038 - 7 1 0 -2.373134 1.230200 -0.346034 - 8 1 0 -1.093508 -1.296389 0.857107 - 9 1 0 -2.023267 -0.113353 1.781644 - 10 1 0 2.014863 -0.969701 -1.058509 - 11 1 0 -0.494203 0.343322 1.022805 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.307229 0.000000 - 3 C 3.549070 4.244367 0.000000 - 4 C 3.172841 3.565621 1.521685 0.000000 - 5 H 4.417863 5.215918 1.089784 2.174710 0.000000 - 6 H 2.953572 3.878328 1.090580 2.162576 1.761590 - 7 H 4.098131 4.603013 1.089680 2.169005 1.759473 - 8 H 3.028643 3.578600 2.169652 1.089411 2.545910 - 9 H 4.176528 4.379575 2.175942 1.088936 2.534840 - 10 H 0.972296 1.831135 4.334689 3.999667 5.103959 - 11 H 2.595347 2.675978 2.142359 1.087213 3.061203 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759271 0.000000 - 8 H 2.504635 3.077116 0.000000 - 9 H 3.077402 2.540582 1.766011 0.000000 - 10 H 3.626861 4.960010 3.665826 5.010618 0.000000 - 11 H 2.489082 2.488103 1.753646 1.767038 3.514444 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 1.13D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.490207 0.543555 0.246499 - 2 8 0 -2.096109 -0.443732 -0.359302 - 3 6 0 2.027152 0.554164 -0.226752 - 4 6 0 1.405164 -0.754019 0.239416 - 5 1 0 2.918824 0.803677 0.347962 - 6 1 0 1.319741 1.377063 -0.118256 - 7 1 0 2.314111 0.502860 -1.276716 - 8 1 0 1.077353 -0.689242 1.276315 - 9 1 0 2.100534 -1.587393 0.151494 - 10 1 0 -2.161600 0.963258 0.810804 - 11 1 0 0.527668 -0.969676 -0.365171 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.5914121 2.3760631 2.1947680 - Leave Link 202 at Thu May 23 13:46:09 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.5354342055 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:46:09 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.12D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:46:09 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:46:09 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999947 0.009580 0.001349 0.003479 Ang= 1.18 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652863973823 - Leave Link 401 at Thu May 23 13:46:10 2019, MaxMem= 671088640 cpu: 12.3 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.639755510528 - DIIS: error= 1.44D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.639755510528 IErMin= 1 ErrMin= 1.44D-02 - ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-01 BMatP= 1.61D-01 - IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.78D-03 MaxDP=5.07D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.545743259043 Delta-E= 0.094012251485 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.76D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.639755510528 IErMin= 1 ErrMin= 1.44D-02 - ErrMax= 4.76D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.72D-01 BMatP= 1.61D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.834D+00 0.166D+00 - Coeff: 0.834D+00 0.166D+00 - Gap= 0.460 Goal= None Shift= 0.000 - Gap= 0.265 Goal= None Shift= 0.000 - RMSDP=9.15D-04 MaxDP=2.75D-02 DE= 9.40D-02 OVMax= 1.68D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.702696184124 Delta-E= -0.156952925080 Rises=F Damp=F - DIIS: error= 6.19D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.702696184124 IErMin= 3 ErrMin= 6.19D-03 - ErrMax= 6.19D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.06D-02 BMatP= 1.61D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.929D-01 0.124D+00 0.969D+00 - Coeff: -0.929D-01 0.124D+00 0.969D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=3.18D-04 MaxDP=9.03D-03 DE=-1.57D-01 OVMax= 4.43D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.710250844140 Delta-E= -0.007554660016 Rises=F Damp=F - DIIS: error= 1.67D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.710250844140 IErMin= 4 ErrMin= 1.67D-03 - ErrMax= 1.67D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-03 BMatP= 2.06D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.390D-01 0.605D-02 0.177D+00 0.856D+00 - Coeff: -0.390D-01 0.605D-02 0.177D+00 0.856D+00 - Gap= 0.425 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=7.35D-05 MaxDP=2.69D-03 DE=-7.55D-03 OVMax= 1.21D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.710764853024 Delta-E= -0.000514008884 Rises=F Damp=F - DIIS: error= 7.76D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.710764853024 IErMin= 5 ErrMin= 7.76D-04 - ErrMax= 7.76D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D-04 BMatP= 1.22D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.212D-03-0.883D-02-0.548D-01 0.148D+00 0.916D+00 - Coeff: -0.212D-03-0.883D-02-0.548D-01 0.148D+00 0.916D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=5.08D-05 MaxDP=2.07D-03 DE=-5.14D-04 OVMax= 1.30D-02 - - Cycle 6 Pass 0 IDiag 1: - E= -230.710954702288 Delta-E= -0.000189849265 Rises=F Damp=F - DIIS: error= 6.02D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.710954702288 IErMin= 6 ErrMin= 6.02D-04 - ErrMax= 6.02D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.59D-05 BMatP= 2.02D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.459D-02 0.397D-03-0.313D-01-0.135D+00 0.106D+00 0.106D+01 - Coeff: 0.459D-02 0.397D-03-0.313D-01-0.135D+00 0.106D+00 0.106D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.58D-05 MaxDP=1.82D-03 DE=-1.90D-04 OVMax= 1.44D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711078582685 Delta-E= -0.000123880397 Rises=F Damp=F - DIIS: error= 4.91D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711078582685 IErMin= 7 ErrMin= 4.91D-04 - ErrMax= 4.91D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.20D-05 BMatP= 6.59D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.658D-03 0.180D-02 0.109D-01-0.478D-01-0.233D+00 0.106D+00 - Coeff-Com: 0.116D+01 - Coeff: 0.658D-03 0.180D-02 0.109D-01-0.478D-01-0.233D+00 0.106D+00 - Coeff: 0.116D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.44D-05 MaxDP=1.95D-03 DE=-1.24D-04 OVMax= 1.51D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711169196370 Delta-E= -0.000090613685 Rises=F Damp=F - DIIS: error= 3.76D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711169196370 IErMin= 8 ErrMin= 3.76D-04 - ErrMax= 3.76D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.19D-05 BMatP= 3.20D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.118D-02 0.659D-03 0.174D-01 0.277D-01-0.152D+00-0.317D+00 - Coeff-Com: 0.550D+00 0.874D+00 - Coeff: -0.118D-02 0.659D-03 0.174D-01 0.277D-01-0.152D+00-0.317D+00 - Coeff: 0.550D+00 0.874D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.50D-05 MaxDP=1.41D-03 DE=-9.06D-05 OVMax= 1.21D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711227204499 Delta-E= -0.000058008129 Rises=F Damp=F - DIIS: error= 3.13D-04 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711227204499 IErMin= 9 ErrMin= 3.13D-04 - ErrMax= 3.13D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-05 BMatP= 2.19D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.233D-02-0.987D-03 0.358D-02 0.740D-01 0.119D+00-0.374D+00 - Coeff-Com: -0.759D+00 0.527D+00 0.141D+01 - Coeff: -0.233D-02-0.987D-03 0.358D-02 0.740D-01 0.119D+00-0.374D+00 - Coeff: -0.759D+00 0.527D+00 0.141D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.55D-05 MaxDP=2.67D-03 DE=-5.80D-05 OVMax= 2.29D-02 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711305355703 Delta-E= -0.000078151203 Rises=F Damp=F - DIIS: error= 1.77D-04 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711305355703 IErMin=10 ErrMin= 1.77D-04 - ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.18D-06 BMatP= 1.43D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.119D-02 0.128D-03-0.129D-01-0.526D-01 0.925D-01 0.384D+00 - Coeff-Com: -0.622D-01-0.108D+01-0.541D+00 0.227D+01 - Coeff: 0.119D-02 0.128D-03-0.129D-01-0.526D-01 0.925D-01 0.384D+00 - Coeff: -0.622D-01-0.108D+01-0.541D+00 0.227D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.06D-05 MaxDP=3.18D-03 DE=-7.82D-05 OVMax= 2.81D-02 - - Cycle 11 Pass 0 IDiag 1: - E= -230.711348488584 Delta-E= -0.000043132882 Rises=F Damp=F - DIIS: error= 4.13D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711348488584 IErMin=11 ErrMin= 4.13D-05 - ErrMax= 4.13D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.11D-07 BMatP= 5.18D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.148D-04 0.187D-03 0.615D-03-0.595D-02-0.120D-01 0.149D-01 - Coeff-Com: 0.863D-01-0.388D-01-0.111D+00-0.808D-01 0.115D+01 - Coeff: 0.148D-04 0.187D-03 0.615D-03-0.595D-02-0.120D-01 0.149D-01 - Coeff: 0.863D-01-0.388D-01-0.111D+00-0.808D-01 0.115D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.26D-05 MaxDP=5.22D-04 DE=-4.31D-05 OVMax= 4.36D-03 - - Cycle 12 Pass 0 IDiag 1: - E= -230.711349920459 Delta-E= -0.000001431875 Rises=F Damp=F - DIIS: error= 1.48D-05 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.711349920459 IErMin=12 ErrMin= 1.48D-05 - ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D-07 BMatP= 4.11D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.291D-03 0.438D-04 0.318D-02 0.987D-02-0.230D-01-0.840D-01 - Coeff-Com: 0.452D-01 0.196D+00 0.131D+00-0.560D+00 0.418D+00 0.865D+00 - Coeff: -0.291D-03 0.438D-04 0.318D-02 0.987D-02-0.230D-01-0.840D-01 - Coeff: 0.452D-01 0.196D+00 0.131D+00-0.560D+00 0.418D+00 0.865D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.81D-06 MaxDP=1.62D-04 DE=-1.43D-06 OVMax= 1.29D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 13 Pass 1 IDiag 1: - E= -230.711362921731 Delta-E= -0.000013001272 Rises=F Damp=F - DIIS: error= 1.93D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711362921731 IErMin= 1 ErrMin= 1.93D-05 - ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.41D-07 BMatP= 7.41D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.81D-06 MaxDP=1.62D-04 DE=-1.30D-05 OVMax= 1.13D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711363081315 Delta-E= -0.000000159584 Rises=F Damp=F - DIIS: error= 8.68D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711363081315 IErMin= 2 ErrMin= 8.68D-06 - ErrMax= 8.68D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.84D-08 BMatP= 7.41D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.931D-02 0.991D+00 - Coeff: 0.931D-02 0.991D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.06D-07 MaxDP=2.13D-05 DE=-1.60D-07 OVMax= 8.38D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711363085444 Delta-E= -0.000000004129 Rises=F Damp=F - DIIS: error= 8.91D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711363085444 IErMin= 2 ErrMin= 8.68D-06 - ErrMax= 8.91D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.59D-08 BMatP= 3.84D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.425D-01 0.547D+00 0.496D+00 - Coeff: -0.425D-01 0.547D+00 0.496D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.32D-07 MaxDP=1.36D-05 DE=-4.13D-09 OVMax= 2.46D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711363093020 Delta-E= -0.000000007576 Rises=F Damp=F - DIIS: error= 3.25D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711363093020 IErMin= 4 ErrMin= 3.25D-06 - ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.05D-09 BMatP= 3.84D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.168D-01 0.141D+00 0.169D+00 0.707D+00 - Coeff: -0.168D-01 0.141D+00 0.169D+00 0.707D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.44D-08 MaxDP=5.14D-06 DE=-7.58D-09 OVMax= 2.49D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711363093836 Delta-E= -0.000000000816 Rises=F Damp=F - DIIS: error= 1.66D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711363093836 IErMin= 5 ErrMin= 1.66D-06 - ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-09 BMatP= 2.05D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.751D-02-0.127D+00-0.143D+00 0.331D+00 0.931D+00 - Coeff: 0.751D-02-0.127D+00-0.143D+00 0.331D+00 0.931D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.52D-08 MaxDP=3.84D-06 DE=-8.16D-10 OVMax= 1.82D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711363094456 Delta-E= -0.000000000620 Rises=F Damp=F - DIIS: error= 6.52D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711363094456 IErMin= 6 ErrMin= 6.52D-07 - ErrMax= 6.52D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-10 BMatP= 1.09D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.238D-02-0.127D-01-0.348D-01-0.106D+00-0.261D+00 0.141D+01 - Coeff: 0.238D-02-0.127D-01-0.348D-01-0.106D+00-0.261D+00 0.141D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.89D-08 MaxDP=4.12D-06 DE=-6.20D-10 OVMax= 2.10D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711363094727 Delta-E= -0.000000000271 Rises=F Damp=F - DIIS: error= 4.90D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711363094727 IErMin= 7 ErrMin= 4.90D-07 - ErrMax= 4.90D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.59D-11 BMatP= 1.48D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.721D-03 0.214D-01 0.152D-01-0.727D-01-0.274D+00 0.335D+00 - Coeff-Com: 0.976D+00 - Coeff: -0.721D-03 0.214D-01 0.152D-01-0.727D-01-0.274D+00 0.335D+00 - Coeff: 0.976D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.46D-08 MaxDP=2.27D-06 DE=-2.71D-10 OVMax= 1.42D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711363094820 Delta-E= -0.000000000093 Rises=F Damp=F - DIIS: error= 3.97D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711363094820 IErMin= 8 ErrMin= 3.97D-07 - ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.06D-11 BMatP= 4.59D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.642D-03 0.601D-02 0.947D-02 0.166D-01 0.297D-01-0.303D+00 - Coeff-Com: 0.991D-01 0.114D+01 - Coeff: -0.642D-03 0.601D-02 0.947D-02 0.166D-01 0.297D-01-0.303D+00 - Coeff: 0.991D-01 0.114D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.81D-08 MaxDP=1.70D-06 DE=-9.33D-11 OVMax= 1.31D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711363094884 Delta-E= -0.000000000064 Rises=F Damp=F - DIIS: error= 3.17D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711363094884 IErMin= 9 ErrMin= 3.17D-07 - ErrMax= 3.17D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-11 BMatP= 2.06D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.121D-02-0.246D-01-0.189D-01 0.524D-01 0.264D+00-0.161D+00 - Coeff-Com: -0.953D+00-0.530D+00 0.237D+01 - Coeff: 0.121D-02-0.246D-01-0.189D-01 0.524D-01 0.264D+00-0.161D+00 - Coeff: -0.953D+00-0.530D+00 0.237D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.86D-08 MaxDP=3.29D-06 DE=-6.42D-11 OVMax= 2.74D-05 - - Cycle 22 Pass 1 IDiag 1: - E= -230.711363094976 Delta-E= -0.000000000092 Rises=F Damp=F - DIIS: error= 1.67D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711363094976 IErMin=10 ErrMin= 1.67D-07 - ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.16D-12 BMatP= 1.31D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.128D-03 0.257D-02 0.206D-02-0.302D-01-0.880D-01 0.215D+00 - Coeff-Com: 0.228D+00-0.554D+00-0.654D+00 0.188D+01 - Coeff: 0.128D-03 0.257D-02 0.206D-02-0.302D-01-0.880D-01 0.215D+00 - Coeff: 0.228D+00-0.554D+00-0.654D+00 0.188D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.70D-08 MaxDP=2.73D-06 DE=-9.22D-11 OVMax= 2.34D-05 - - Cycle 23 Pass 1 IDiag 1: - E= -230.711363095011 Delta-E= -0.000000000034 Rises=F Damp=F - DIIS: error= 4.02D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711363095011 IErMin=11 ErrMin= 4.02D-08 - ErrMax= 4.02D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.90D-13 BMatP= 4.16D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.260D-03 0.549D-02 0.465D-02-0.151D-01-0.584D-01 0.448D-01 - Coeff-Com: 0.215D+00 0.938D-01-0.560D+00 0.104D+00 0.117D+01 - Coeff: -0.260D-03 0.549D-02 0.465D-02-0.151D-01-0.584D-01 0.448D-01 - Coeff: 0.215D+00 0.938D-01-0.560D+00 0.104D+00 0.117D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.81D-08 MaxDP=7.28D-07 DE=-3.43D-11 OVMax= 6.27D-06 - - Cycle 24 Pass 1 IDiag 1: - E= -230.711363095013 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 8.78D-09 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.711363095013 IErMin=12 ErrMin= 8.78D-09 - ErrMax= 8.78D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.69D-14 BMatP= 4.90D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.378D-04 0.112D-03 0.640D-04 0.249D-02 0.928D-02-0.287D-01 - Coeff-Com: -0.156D-01 0.967D-01 0.320D-01-0.253D+00 0.128D+00 0.103D+01 - Coeff: -0.378D-04 0.112D-03 0.640D-04 0.249D-02 0.928D-02-0.287D-01 - Coeff: -0.156D-01 0.967D-01 0.320D-01-0.253D+00 0.128D+00 0.103D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.87D-09 MaxDP=1.15D-07 DE=-2.10D-12 OVMax= 9.56D-07 - - SCF Done: E(UM062X) = -230.711363095 A.U. after 24 cycles - NFock= 24 Conv=0.29D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295112927733D+02 PE=-7.801812465997D+02 EE= 2.004231565260D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 13:47:05 2019, MaxMem= 671088640 cpu: 758.1 elap: 55.7 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 2.87D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711984 working-precision words and 3239 shell-pairs - IPart= 0 NShTot= 3239 NBatch= 63 AvBLen= 51.4 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462323 working-precision words and 3369 shell-pairs - PRISM was handed 33462323 working-precision words and 3369 shell-pairs - PRISM was handed 33462323 working-precision words and 3369 shell-pairs - PRISM was handed 33462323 working-precision words and 3369 shell-pairs - PRISM was handed 33462323 working-precision words and 3369 shell-pairs - PRISM was handed 33462323 working-precision words and 3369 shell-pairs - PRISM was handed 33462323 working-precision words and 3369 shell-pairs - PRISM was handed 33462323 working-precision words and 3369 shell-pairs - PRISM was handed 33462323 working-precision words and 3369 shell-pairs - PRISM was handed 33462323 working-precision words and 3369 shell-pairs - PRISM was handed 33462323 working-precision words and 3369 shell-pairs - PRISM was handed 33462323 working-precision words and 3369 shell-pairs - PRISM was handed 33462323 working-precision words and 3369 shell-pairs - PRISM was handed 33462323 working-precision words and 3369 shell-pairs - PRISM was handed 33462323 working-precision words and 3369 shell-pairs - PRISM was handed 33462323 working-precision words and 3369 shell-pairs - PRISM was handed 33462323 working-precision words and 3369 shell-pairs - PRISM was handed 33462323 working-precision words and 3369 shell-pairs - PRISM was handed 33462323 working-precision words and 3369 shell-pairs - PRISM was handed 33462323 working-precision words and 3369 shell-pairs - IPart= 4 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 0 NShTot= 209 NBatch= 62 AvBLen= 3.4 - IPart= 1 NShTot= 200 NBatch= 56 AvBLen= 3.6 - IPart= 6 NShTot= 174 NBatch= 32 AvBLen= 5.4 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 15 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 3 NShTot= 190 NBatch= 46 AvBLen= 4.1 - IPart= 7 NShTot= 170 NBatch= 29 AvBLen= 5.9 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 12 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 11 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 19 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 5 NShTot= 178 NBatch= 35 AvBLen= 5.1 - IPart= 10 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 9 NShTot= 165 NBatch= 27 AvBLen= 6.1 - IPart= 17 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 8 NShTot= 167 NBatch= 28 AvBLen= 6.0 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476607 working-precision words and 3097 shell-pairs - PRISM was handed 33476607 working-precision words and 3097 shell-pairs - PRISM was handed 33476607 working-precision words and 3097 shell-pairs - PRISM was handed 33476607 working-precision words and 3097 shell-pairs - PRISM was handed 33476607 working-precision words and 3097 shell-pairs - PRISM was handed 33476607 working-precision words and 3097 shell-pairs - PRISM was handed 33476607 working-precision words and 3097 shell-pairs - PRISM was handed 33476607 working-precision words and 3097 shell-pairs - PRISM was handed 33476607 working-precision words and 3097 shell-pairs - PRISM was handed 33476607 working-precision words and 3097 shell-pairs - PRISM was handed 33476607 working-precision words and 3097 shell-pairs - PRISM was handed 33476607 working-precision words and 3097 shell-pairs - PRISM was handed 33476607 working-precision words and 3097 shell-pairs - PRISM was handed 33476607 working-precision words and 3097 shell-pairs - PRISM was handed 33476607 working-precision words and 3097 shell-pairs - PRISM was handed 33476607 working-precision words and 3097 shell-pairs - PRISM was handed 33476607 working-precision words and 3097 shell-pairs - PRISM was handed 33476607 working-precision words and 3097 shell-pairs - PRISM was handed 33476607 working-precision words and 3097 shell-pairs - PRISM was handed 33476607 working-precision words and 3097 shell-pairs - IPart= 8 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 9 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 1 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 3 NShTot= 1903 NBatch= 173 AvBLen= 11.0 - IPart= 2 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 7 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 11 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 15 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 10 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 13 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 14 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 16 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 4 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 17 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 19 NShTot= 1485 NBatch= 135 AvBLen= 11.0 - IPart= 0 NShTot= 2090 NBatch= 190 AvBLen= 11.0 - IPart= 12 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 18 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -4.245285594029D-01 Y= 5.792028795987D-01 Z= 5.596011002841D-01 - I= 1 X= 3.632758894038D+00 Y= 6.680972885385D+00 Z= 2.848691333257D+00 - I= 2 X= -7.375703688515D+00 Y= -8.184612527063D+00 Z= -5.382962235104D+00 - I= 3 X= 2.704091608428D+00 Y= 1.796009247009D+00 Z= -7.298332118196D-01 - I= 4 X= 2.107394392322D+00 Y= -2.569794317821D+00 Z= 9.346872261301D-01 - I= 5 X= 2.450253589389D+00 Y= 9.053681553394D-01 Z= 1.267956185250D+00 - I= 6 X= -1.239707330552D+00 Y= 2.491102521909D+00 Z= 1.576407447504D-01 - I= 7 X= 1.053157609361D+00 Y= 1.751665018626D-01 Z= -2.717905391761D+00 - I= 8 X= -7.005788089658D-01 Y= -2.055775018889D-01 Z= 2.784754967458D+00 - I= 9 X= 1.835572660034D+00 Y= -2.445668777471D+00 Z= -1.374348458260D-01 - I= 10 X= -2.547363894867D+00 Y= 2.285820437339D+00 Z= 2.464148081743D+00 - I= 11 X= -1.919875030672D+00 Y= -9.287866245993D-01 Z= -1.489742854078D+00 - Leave Link 701 at Thu May 23 13:47:06 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:47:06 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670734517 working-precision words and 3241 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5253661 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472512 working-precision words and 3241 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472512 working-precision words and 3241 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472512 working-precision words and 3241 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472512 working-precision words and 3241 shell-pairs - PrismC was handed 33472512 working-precision words and 3241 shell-pairs - PrismC was handed 33472512 working-precision words and 3241 shell-pairs - PrismC was handed 33472512 working-precision words and 3241 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472512 working-precision words and 3241 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472512 working-precision words and 3241 shell-pairs - PrismC was handed 33472512 working-precision words and 3241 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472512 working-precision words and 3241 shell-pairs - PrismC was handed 33472512 working-precision words and 3241 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472512 working-precision words and 3241 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472512 working-precision words and 3241 shell-pairs - PrismC was handed 33472512 working-precision words and 3241 shell-pairs - PrismC was handed 33472512 working-precision words and 3241 shell-pairs - PrismC was handed 33472512 working-precision words and 3241 shell-pairs - PrismC was handed 33472512 working-precision words and 3241 shell-pairs - PrismC was handed 33472512 working-precision words and 3241 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472512 working-precision words and 3241 shell-pairs - IPart= 2 NShTot= 323749 NShNF= 323749 NShFF= 0 MinMC= 7 - NShCPU= 323749 NBCPU= 7304 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 202704 NShNF= 202704 NShFF= 0 MinMC= 7 - NShCPU= 202704 NBCPU= 3752 AvBCPU= 54.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 166291 NShNF= 166291 NShFF= 0 MinMC= 7 - NShCPU= 166291 NBCPU= 4520 AvBCPU= 36.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 316786 NShNF= 316786 NShFF= 0 MinMC= 7 - NShCPU= 316786 NBCPU= 7024 AvBCPU= 45.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 169713 NShNF= 169713 NShFF= 0 MinMC= 7 - NShCPU= 169713 NBCPU= 3918 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 153532 NShNF= 153532 NShFF= 0 MinMC= 7 - NShCPU= 153532 NBCPU= 3556 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 183057 NShNF= 183057 NShFF= 0 MinMC= 7 - NShCPU= 183057 NBCPU= 4127 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 173621 NShNF= 173621 NShFF= 0 MinMC= 7 - NShCPU= 173621 NBCPU= 3903 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 186163 NShNF= 186163 NShFF= 0 MinMC= 7 - NShCPU= 186163 NBCPU= 4371 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 153024 NShNF= 153024 NShFF= 0 MinMC= 7 - NShCPU= 153024 NBCPU= 3891 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 193602 NShNF= 193602 NShFF= 0 MinMC= 7 - NShCPU= 193602 NBCPU= 4774 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 215023 NShNF= 215023 NShFF= 0 MinMC= 7 - NShCPU= 215023 NBCPU= 4894 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 182106 NShNF= 182106 NShFF= 0 MinMC= 7 - NShCPU= 182106 NBCPU= 4880 AvBCPU= 37.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 308927 NShNF= 308927 NShFF= 0 MinMC= 7 - NShCPU= 308927 NBCPU= 6045 AvBCPU= 51.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 167442 NShNF= 167442 NShFF= 0 MinMC= 7 - NShCPU= 167442 NBCPU= 4843 AvBCPU= 34.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 252860 NShNF= 252860 NShFF= 0 MinMC= 7 - NShCPU= 252860 NBCPU= 5096 AvBCPU= 49.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 153711 NShNF= 153711 NShFF= 0 MinMC= 7 - NShCPU= 153711 NBCPU= 4245 AvBCPU= 36.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 203469 NShNF= 203469 NShFF= 0 MinMC= 7 - NShCPU= 203469 NBCPU= 4850 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 208756 NShNF= 208756 NShFF= 0 MinMC= 7 - NShCPU= 208756 NBCPU= 5233 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 215304 NShNF= 215304 NShFF= 0 MinMC= 7 - NShCPU= 215304 NBCPU= 4943 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5658625 LenVP= 33472513 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 6 9931 of 11336 points in 11 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 8727 of 9468 points in 9 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10658 of 12002 points in 12 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 15812 of 17946 points in 17 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 9043 of 9524 points in 8 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10221 of 11700 points in 11 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9283 of 10086 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 19217 of 22182 points in 19 batches and 152 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 9685 of 10780 points in 9 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 12590 of 12980 points in 11 batches and 43 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 11213 of 11806 points in 9 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 8990 of 9468 points in 9 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11540 of 12390 points in 11 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 12233 of 13760 points in 12 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9649 of 10430 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10039 of 11026 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9530 of 10458 points in 11 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10588 of 11968 points in 13 batches and 98 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 14205 of 15368 points in 14 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 12290 of 12980 points in 12 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -4.245285594029D-01 Y= 5.792028795987D-01 Z= 5.596011002841D-01 - I= 1 X= -4.117808509392D-04 Y= -1.412673529442D-03 Z= -6.522136262834D-04 - I= 2 X= 2.335875304116D-04 Y= 6.326302333282D-04 Z= 2.497619487665D-04 - I= 3 X= -1.464065736607D-03 Y= -1.530621267061D-03 Z= -1.152444008004D-03 - I= 4 X= 1.666718676692D-03 Y= -1.553570491097D-03 Z= 1.854904456754D-03 - I= 5 X= -1.926767768206D-04 Y= -2.150075828230D-04 Z= -6.294626990111D-05 - I= 6 X= -2.889743832006D-04 Y= 3.838158969236D-04 Z= 2.657423833676D-04 - I= 7 X= -9.214029224092D-05 Y= 1.516051150215D-04 Z= -3.984047153249D-05 - I= 8 X= -5.959964292931D-04 Y= 2.924944145324D-04 Z= -4.269464823792D-04 - I= 9 X= -2.922759194051D-04 Y= 1.574887378997D-05 Z= -9.755634254566D-06 - I= 10 X= 4.297586551831D-04 Y= 1.585991198589D-04 Z= 1.733977757357D-04 - I= 11 X= 1.007845526156D-03 Y= 3.076979216884D-03 Z= -1.996600722658D-04 - Leave Link 703 at Thu May 23 13:47:10 2019, MaxMem= 671088640 cpu: 86.9 elap: 4.4 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-4.24528559D-01 5.79202880D-01 5.59601100D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000411781 -0.001412674 -0.000652214 - 2 8 0.000233588 0.000632630 0.000249762 - 3 6 -0.001464066 -0.001530621 -0.001152444 - 4 6 0.001666719 -0.001553570 0.001854904 - 5 1 -0.000192677 -0.000215008 -0.000062946 - 6 1 -0.000288974 0.000383816 0.000265742 - 7 1 -0.000092140 0.000151605 -0.000039840 - 8 1 -0.000595996 0.000292494 -0.000426946 - 9 1 -0.000292276 0.000015749 -0.000009756 - 10 1 0.000429759 0.000158599 0.000173398 - 11 1 0.001007846 0.003076979 -0.000199660 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003076979 RMS 0.000944655 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000532153 -0.000701939 -0.001347104 - 2 8 0.000286574 0.000271029 0.000601318 - 3 6 -0.001599260 -0.001184133 -0.001361842 - 4 6 0.001573871 0.001752199 -0.001756396 - 5 1 -0.000209928 -0.000067784 -0.000196597 - 6 1 -0.000253395 0.000287698 0.000393015 - 7 1 -0.000080764 -0.000031477 0.000159836 - 8 1 -0.000579013 -0.000401509 0.000355784 - 9 1 -0.000290292 -0.000002855 0.000038613 - 10 1 0.000443850 0.000170695 0.000117358 - 11 1 0.001240508 -0.000091924 0.002996015 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002996015 RMS 0.000944655 - Final forces over variables, Energy=-2.30711363D+02: - 3.66055463D-04-5.18642024D-05 3.95846619D-04-1.67962587D-04 - -1.88189075D-05 1.73789387D-04-2.80029608D-05 4.83163111D-05 - 1.44309464D-05-1.87655217D-04 9.35120903D-04-8.47175295D-04 - -2.41553295D-04 4.85304284D-05-6.53092810D-05-1.89870736D-05 - 9.27468550D-06 1.24749569D-05 1.60311899D-05-5.79859046D-05 - 3.02004145D-04-5.84966242D-04-5.37876031D-05 2.03747568D-04 - 2.10951542D-04-5.29816468D-04 3.25440244D-05-1.69909252D-04 - 2.30952418D-05 7.35668678D-05-2.16727522D-05-9.87781705D-05 - 7.34088631D-05-2.18307570D-05-9.89361753D-05 1.09305097D-04 - 1.40654771D-05-6.30399412D-05 1.73576460D-04-1.22308037D-04 - 2.58748682D-05 - Leave Link 716 at Thu May 23 13:47:10 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.003464925 RMS 0.000758869 - Search for a saddle point. - Step number 13 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 12 13 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00939 0.00075 0.00181 0.00248 0.01328 - Eigenvalues --- 0.01699 0.02282 0.03145 0.04229 0.04505 - Eigenvalues --- 0.04552 0.09015 0.11390 0.11856 0.12127 - Eigenvalues --- 0.12454 0.16116 0.16573 0.29647 0.33713 - Eigenvalues --- 0.33913 0.34286 0.34899 0.35149 0.36570 - Eigenvalues --- 0.48470 0.52567 - Eigenvectors required to have negative eigenvalues: - D2 D3 A3 D1 D13 - 1 0.61191 0.49017 -0.48242 -0.26770 -0.14376 - D14 D15 A16 A1 A2 - 1 -0.13995 -0.13970 0.09141 0.08059 -0.04294 - RFO step: Lambda0=1.045867386D-05 Lambda=-3.82974484D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.06086086 RMS(Int)= 0.00879780 - Iteration 2 RMS(Cart)= 0.01248195 RMS(Int)= 0.00034988 - Iteration 3 RMS(Cart)= 0.00030593 RMS(Int)= 0.00021193 - Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00021193 - ITry= 1 IFail=0 DXMaxC= 2.64D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47030 0.00070 0.00000 0.00196 0.00196 2.47226 - R2 1.83737 0.00013 0.00000 0.00017 0.00017 1.83755 - R3 4.90450 0.00061 0.00000 0.03797 0.03797 4.94247 - R4 2.87557 0.00157 0.00000 0.00489 0.00489 2.88045 - R5 2.05939 0.00024 0.00000 0.00029 0.00029 2.05969 - R6 2.06090 -0.00050 0.00000 -0.00206 -0.00206 2.05884 - R7 2.05920 -0.00001 0.00000 0.00016 0.00016 2.05936 - R8 2.05869 0.00021 0.00000 0.00155 0.00155 2.06024 - R9 2.05779 0.00020 0.00000 0.00188 0.00188 2.05967 - R10 2.05453 0.00127 0.00000 0.00318 0.00318 2.05771 - A1 1.84930 0.00002 0.00000 0.00496 0.00469 1.85399 - A2 1.38045 -0.00020 0.00000 -0.03193 -0.03239 1.34805 - A3 2.75275 0.00046 0.00000 0.12955 0.12929 2.88204 - A4 1.94950 0.00028 0.00000 -0.00508 -0.00509 1.94442 - A5 1.93165 0.00007 0.00000 0.00396 0.00396 1.93561 - A6 1.94158 -0.00024 0.00000 -0.00079 -0.00080 1.94079 - A7 1.88127 -0.00007 0.00000 0.00180 0.00181 1.88308 - A8 1.87911 -0.00006 0.00000 -0.00024 -0.00025 1.87886 - A9 1.87780 0.00002 0.00000 0.00051 0.00051 1.87831 - A10 1.94278 -0.00080 0.00000 -0.00625 -0.00647 1.93631 - A11 1.95215 -0.00096 0.00000 -0.01122 -0.01132 1.94083 - A12 1.90718 0.00346 0.00000 0.03980 0.03972 1.94690 - A13 1.89073 0.00017 0.00000 -0.01293 -0.01310 1.87763 - A14 1.87362 -0.00084 0.00000 -0.00236 -0.00248 1.87113 - A15 1.89515 -0.00107 0.00000 -0.00718 -0.00716 1.88799 - A16 1.96147 -0.00034 0.00000 -0.03423 -0.03423 1.92724 - D1 1.75061 -0.00017 0.00000 0.02028 0.02100 1.77161 - D2 -2.79402 0.00010 0.00000 0.10688 0.10752 -2.68650 - D3 -0.95171 -0.00014 0.00000 0.10311 0.10247 -0.84924 - D4 1.08556 -0.00058 0.00000 -0.03958 -0.03956 1.04600 - D5 -1.03228 0.00044 0.00000 -0.01068 -0.01074 -1.04302 - D6 -3.13126 0.00008 0.00000 -0.02111 -0.02109 3.13084 - D7 -1.01069 -0.00072 0.00000 -0.04116 -0.04113 -1.05182 - D8 -3.12853 0.00030 0.00000 -0.01226 -0.01231 -3.14085 - D9 1.05568 -0.00006 0.00000 -0.02269 -0.02266 1.03302 - D10 -3.09733 -0.00064 0.00000 -0.04390 -0.04388 -3.14120 - D11 1.06802 0.00039 0.00000 -0.01500 -0.01506 1.05296 - D12 -1.03096 0.00003 0.00000 -0.02544 -0.02540 -1.05636 - D13 -1.29588 0.00016 0.00000 0.04012 0.04008 -1.25580 - D14 0.81317 0.00068 0.00000 0.05399 0.05406 0.86723 - D15 2.85373 -0.00013 0.00000 0.03377 0.03375 2.88748 - Item Value Threshold Converged? - Maximum Force 0.003465 0.000450 NO - RMS Force 0.000759 0.000300 NO - Maximum Displacement 0.263946 0.001800 NO - RMS Displacement 0.072397 0.001200 NO - Predicted change in Energy=-1.965683D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:47:10 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.375478 -0.370351 -0.622158 - 2 8 0 2.065399 0.119816 0.375488 - 3 6 0 -2.101062 0.160137 -0.382367 - 4 6 0 -1.388804 -0.219329 0.910727 - 5 1 0 -2.998231 -0.440100 -0.533269 - 6 1 0 -1.449876 0.010999 -1.243008 - 7 1 0 -2.401814 1.207546 -0.373855 - 8 1 0 -1.089505 -1.267591 0.897592 - 9 1 0 -2.036352 -0.072660 1.775090 - 10 1 0 2.004336 -0.875614 -1.165098 - 11 1 0 -0.486187 0.371575 1.058404 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308263 0.000000 - 3 C 3.524946 4.235017 0.000000 - 4 C 3.164458 3.511839 1.524270 0.000000 - 5 H 4.375168 5.174910 1.089940 2.173504 0.000000 - 6 H 2.917792 3.871502 1.089490 2.166877 1.761994 - 7 H 4.101140 4.658397 1.089765 2.170787 1.759506 - 8 H 3.031636 3.485815 2.167937 1.090231 2.524943 - 9 H 4.180430 4.338235 2.170945 1.089933 2.527596 - 10 H 0.972388 1.835215 4.305780 4.031521 5.061083 - 11 H 2.615442 2.653365 2.174477 1.088896 3.082630 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758789 0.000000 - 8 H 2.519291 3.076529 0.000000 - 9 H 3.075690 2.527935 1.759085 0.000000 - 10 H 3.567035 4.937589 3.739009 5.061284 0.000000 - 11 H 2.520954 2.533741 1.754057 1.764651 3.564007 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 3.45D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.480833 0.576599 0.192897 - 2 8 0 -2.080892 -0.481435 -0.288816 - 3 6 0 2.022947 0.560001 -0.192452 - 4 6 0 1.384556 -0.766242 0.203700 - 5 1 0 2.882239 0.791553 0.436810 - 6 1 0 1.309496 1.378074 -0.099006 - 7 1 0 2.366715 0.538604 -1.226354 - 8 1 0 1.041889 -0.740108 1.238349 - 9 1 0 2.094529 -1.588198 0.112706 - 10 1 0 -2.165319 1.090864 0.653928 - 11 1 0 0.519229 -0.994655 -0.416567 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.5748178 2.4244631 2.2003672 - Leave Link 202 at Thu May 23 13:47:10 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.7083323005 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:47:11 2019, MaxMem= 671088640 cpu: 1.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.11D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:47:11 2019, MaxMem= 671088640 cpu: 5.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:47:11 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999985 0.005256 0.001400 0.000673 Ang= 0.63 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652648376148 - Leave Link 401 at Thu May 23 13:47:12 2019, MaxMem= 671088640 cpu: 11.3 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.700158125596 - DIIS: error= 5.50D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.700158125596 IErMin= 1 ErrMin= 5.50D-03 - ErrMax= 5.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-02 BMatP= 2.57D-02 - IDIUse=3 WtCom= 9.45D-01 WtEn= 5.50D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.009 Goal= None Shift= 0.000 - Gap= 0.984 Goal= None Shift= 0.000 - GapD= 0.984 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.27D-04 MaxDP=1.03D-02 OVMax= 4.33D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.710320878456 Delta-E= -0.010162752860 Rises=F Damp=F - DIIS: error= 1.62D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.710320878456 IErMin= 2 ErrMin= 1.62D-03 - ErrMax= 1.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 2.57D-02 - IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02 - Coeff-Com: -0.167D+00 0.117D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.164D+00 0.116D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.16D-04 MaxDP=3.81D-03 DE=-1.02D-02 OVMax= 1.88D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711226337154 Delta-E= -0.000905458698 Rises=F Damp=F - DIIS: error= 6.59D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711226337154 IErMin= 3 ErrMin= 6.59D-04 - ErrMax= 6.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-04 BMatP= 1.25D-03 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.59D-03 - Coeff-Com: -0.720D-01 0.349D+00 0.723D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.715D-01 0.346D+00 0.725D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.65D-05 MaxDP=1.42D-03 DE=-9.05D-04 OVMax= 6.17D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711325873155 Delta-E= -0.000099536000 Rises=F Damp=F - DIIS: error= 4.48D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711325873155 IErMin= 4 ErrMin= 4.48D-04 - ErrMax= 4.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 3.11D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.48D-03 - Coeff-Com: 0.125D-01-0.173D+00 0.418D+00 0.742D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.124D-01-0.172D+00 0.416D+00 0.743D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.00D-05 MaxDP=1.67D-03 DE=-9.95D-05 OVMax= 7.14D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711399218827 Delta-E= -0.000073345672 Rises=F Damp=F - DIIS: error= 3.41D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711399218827 IErMin= 5 ErrMin= 3.41D-04 - ErrMax= 3.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-05 BMatP= 1.62D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03 - Coeff-Com: 0.143D-01-0.112D+00 0.517D-01 0.294D+00 0.752D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.142D-01-0.111D+00 0.515D-01 0.293D+00 0.753D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.88D-05 MaxDP=8.01D-04 DE=-7.33D-05 OVMax= 5.84D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711428566355 Delta-E= -0.000029347528 Rises=F Damp=F - DIIS: error= 2.96D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711428566355 IErMin= 6 ErrMin= 2.96D-04 - ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 2.72D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 - Coeff-Com: -0.623D-02 0.813D-01-0.173D+00-0.325D+00-0.481D-01 0.147D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.621D-02 0.811D-01-0.172D+00-0.324D+00-0.480D-01 0.147D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.15D-05 MaxDP=1.58D-03 DE=-2.93D-05 OVMax= 1.07D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711466000595 Delta-E= -0.000037434241 Rises=F Damp=F - DIIS: error= 2.17D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711466000595 IErMin= 7 ErrMin= 2.17D-04 - ErrMax= 2.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-06 BMatP= 1.09D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 - Coeff-Com: -0.405D-02 0.218D-01 0.286D-01-0.327D-01-0.247D+00-0.390D+00 - Coeff-Com: 0.162D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.404D-02 0.217D-01 0.285D-01-0.327D-01-0.247D+00-0.389D+00 - Coeff: 0.162D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.20D-05 MaxDP=1.41D-03 DE=-3.74D-05 OVMax= 1.11D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711493692171 Delta-E= -0.000027691576 Rises=F Damp=F - DIIS: error= 1.45D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711493692171 IErMin= 8 ErrMin= 1.45D-04 - ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-06 BMatP= 5.56D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 - Coeff-Com: 0.670D-02-0.824D-01 0.153D+00 0.326D+00 0.164D+00-0.124D+01 - Coeff-Com: -0.797D+00 0.247D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.670D-02-0.823D-01 0.153D+00 0.325D+00 0.164D+00-0.124D+01 - Coeff: -0.796D+00 0.246D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.37D-05 MaxDP=2.33D-03 DE=-2.77D-05 OVMax= 1.87D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711519392025 Delta-E= -0.000025699854 Rises=F Damp=F - DIIS: error= 4.07D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711519392025 IErMin= 9 ErrMin= 4.07D-05 - ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-07 BMatP= 2.96D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.259D-02-0.256D-01 0.275D-01 0.950D-01 0.110D+00-0.209D+00 - Coeff-Com: -0.638D+00 0.596D+00 0.104D+01 - Coeff: 0.259D-02-0.256D-01 0.275D-01 0.950D-01 0.110D+00-0.209D+00 - Coeff: -0.638D+00 0.596D+00 0.104D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.85D-05 MaxDP=8.32D-04 DE=-2.57D-05 OVMax= 6.45D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711522202036 Delta-E= -0.000002810011 Rises=F Damp=F - DIIS: error= 1.31D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711522202036 IErMin=10 ErrMin= 1.31D-05 - ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 5.47D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.906D-03 0.125D-01-0.301D-01-0.503D-01-0.601D-02 0.237D+00 - Coeff-Com: 0.701D-02-0.443D+00 0.338D+00 0.935D+00 - Coeff: -0.906D-03 0.125D-01-0.301D-01-0.503D-01-0.601D-02 0.237D+00 - Coeff: 0.701D-02-0.443D+00 0.338D+00 0.935D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.92D-06 MaxDP=2.68D-04 DE=-2.81D-06 OVMax= 2.04D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 11 Pass 1 IDiag 1: - E= -230.711544971748 Delta-E= -0.000022769712 Rises=F Damp=F - DIIS: error= 1.97D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711544971748 IErMin= 1 ErrMin= 1.97D-05 - ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-07 BMatP= 6.15D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.92D-06 MaxDP=2.68D-04 DE=-2.28D-05 OVMax= 9.86D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711545094170 Delta-E= -0.000000122421 Rises=F Damp=F - DIIS: error= 4.62D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711545094170 IErMin= 2 ErrMin= 4.62D-06 - ErrMax= 4.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 6.15D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.266D-01 0.103D+01 - Coeff: -0.266D-01 0.103D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.09D-07 MaxDP=1.86D-05 DE=-1.22D-07 OVMax= 4.06D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711545096374 Delta-E= -0.000000002205 Rises=F Damp=F - DIIS: error= 4.78D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711545096374 IErMin= 2 ErrMin= 4.62D-06 - ErrMax= 4.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 1.80D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.379D-01 0.551D+00 0.487D+00 - Coeff: -0.379D-01 0.551D+00 0.487D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.65D-07 MaxDP=7.66D-06 DE=-2.20D-09 OVMax= 2.08D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711545100064 Delta-E= -0.000000003689 Rises=F Damp=F - DIIS: error= 1.19D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711545100064 IErMin= 4 ErrMin= 1.19D-06 - ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.80D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.112D-01 0.994D-01 0.174D+00 0.738D+00 - Coeff: -0.112D-01 0.994D-01 0.174D+00 0.738D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.73D-08 MaxDP=2.49D-06 DE=-3.69D-09 OVMax= 1.60D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711545100450 Delta-E= -0.000000000386 Rises=F Damp=F - DIIS: error= 7.61D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711545100450 IErMin= 5 ErrMin= 7.61D-07 - ErrMax= 7.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-10 BMatP= 1.06D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.403D-02-0.878D-01-0.480D-01 0.347D+00 0.785D+00 - Coeff: 0.403D-02-0.878D-01-0.480D-01 0.347D+00 0.785D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.38D-08 MaxDP=2.53D-06 DE=-3.86D-10 OVMax= 1.81D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711545100716 Delta-E= -0.000000000266 Rises=F Damp=F - DIIS: error= 6.58D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711545100716 IErMin= 6 ErrMin= 6.58D-07 - ErrMax= 6.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-11 BMatP= 3.68D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.141D-02-0.809D-02-0.223D-01-0.127D+00-0.102D+00 0.126D+01 - Coeff: 0.141D-02-0.809D-02-0.223D-01-0.127D+00-0.102D+00 0.126D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.54D-08 MaxDP=2.98D-06 DE=-2.66D-10 OVMax= 2.21D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711545100923 Delta-E= -0.000000000206 Rises=F Damp=F - DIIS: error= 5.94D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711545100923 IErMin= 7 ErrMin= 5.94D-07 - ErrMax= 5.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-11 BMatP= 7.24D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.140D-02 0.318D-01 0.190D-01-0.928D-01-0.281D+00-0.279D+00 - Coeff-Com: 0.160D+01 - Coeff: -0.140D-02 0.318D-01 0.190D-01-0.928D-01-0.281D+00-0.279D+00 - Coeff: 0.160D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.36D-08 MaxDP=3.78D-06 DE=-2.06D-10 OVMax= 2.90D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711545101134 Delta-E= -0.000000000211 Rises=F Damp=F - DIIS: error= 4.65D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711545101134 IErMin= 8 ErrMin= 4.65D-07 - ErrMax= 4.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 4.53D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.579D-03-0.198D-02 0.118D-01 0.119D+00 0.151D+00-0.918D+00 - Coeff-Com: -0.288D+00 0.193D+01 - Coeff: -0.579D-03-0.198D-02 0.118D-01 0.119D+00 0.151D+00-0.918D+00 - Coeff: -0.288D+00 0.193D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.13D-07 MaxDP=5.04D-06 DE=-2.11D-10 OVMax= 3.93D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711545101310 Delta-E= -0.000000000177 Rises=F Damp=F - DIIS: error= 2.56D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711545101310 IErMin= 9 ErrMin= 2.56D-07 - ErrMax= 2.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-12 BMatP= 2.56D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.979D-03-0.251D-01-0.896D-02 0.988D-01 0.258D+00-0.124D+00 - Coeff-Com: -0.114D+01 0.624D+00 0.132D+01 - Coeff: 0.979D-03-0.251D-01-0.896D-02 0.988D-01 0.258D+00-0.124D+00 - Coeff: -0.114D+01 0.624D+00 0.132D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.82D-08 MaxDP=3.88D-06 DE=-1.77D-10 OVMax= 3.07D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711545101374 Delta-E= -0.000000000063 Rises=F Damp=F - DIIS: error= 7.17D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711545101374 IErMin=10 ErrMin= 7.17D-08 - ErrMax= 7.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 9.27D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.160D-03-0.722D-03-0.110D-02-0.250D-01-0.177D-01 0.179D+00 - Coeff-Com: 0.313D-01-0.390D+00 0.320D-01 0.119D+01 - Coeff: 0.160D-03-0.722D-03-0.110D-02-0.250D-01-0.177D-01 0.179D+00 - Coeff: 0.313D-01-0.390D+00 0.320D-01 0.119D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.43D-08 MaxDP=1.08D-06 DE=-6.33D-11 OVMax= 8.43D-06 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711545101377 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 1.92D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711545101377 IErMin=11 ErrMin= 1.92D-08 - ErrMax= 1.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-13 BMatP= 1.17D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.150D-03 0.417D-02 0.206D-02-0.203D-01-0.415D-01 0.289D-01 - Coeff-Com: 0.197D+00-0.127D+00-0.230D+00 0.664D-01 0.112D+01 - Coeff: -0.150D-03 0.417D-02 0.206D-02-0.203D-01-0.415D-01 0.289D-01 - Coeff: 0.197D+00-0.127D+00-0.230D+00 0.664D-01 0.112D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.48D-09 MaxDP=2.78D-07 DE=-3.07D-12 OVMax= 1.83D-06 - - SCF Done: E(UM062X) = -230.711545101 A.U. after 21 cycles - NFock= 21 Conv=0.55D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294980977145D+02 PE=-7.805263888256D+02 EE= 2.006084137092D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 13:48:01 2019, MaxMem= 671088640 cpu: 674.2 elap: 49.7 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 5.48D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711778 working-precision words and 3241 shell-pairs - IPart= 0 NShTot= 3241 NBatch= 62 AvBLen= 52.3 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462249 working-precision words and 3369 shell-pairs - PRISM was handed 33462249 working-precision words and 3369 shell-pairs - PRISM was handed 33462249 working-precision words and 3369 shell-pairs - PRISM was handed 33462249 working-precision words and 3369 shell-pairs - PRISM was handed 33462249 working-precision words and 3369 shell-pairs - PRISM was handed 33462249 working-precision words and 3369 shell-pairs - PRISM was handed 33462249 working-precision words and 3369 shell-pairs - PRISM was handed 33462249 working-precision words and 3369 shell-pairs - PRISM was handed 33462249 working-precision words and 3369 shell-pairs - PRISM was handed 33462249 working-precision words and 3369 shell-pairs - PRISM was handed 33462249 working-precision words and 3369 shell-pairs - PRISM was handed 33462249 working-precision words and 3369 shell-pairs - PRISM was handed 33462249 working-precision words and 3369 shell-pairs - PRISM was handed 33462249 working-precision words and 3369 shell-pairs - PRISM was handed 33462249 working-precision words and 3369 shell-pairs - PRISM was handed 33462249 working-precision words and 3369 shell-pairs - PRISM was handed 33462249 working-precision words and 3369 shell-pairs - PRISM was handed 33462249 working-precision words and 3369 shell-pairs - PRISM was handed 33462249 working-precision words and 3369 shell-pairs - PRISM was handed 33462249 working-precision words and 3369 shell-pairs - IPart= 1 NShTot= 201 NBatch= 57 AvBLen= 3.5 - IPart= 0 NShTot= 207 NBatch= 61 AvBLen= 3.4 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 15 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 7 NShTot= 170 NBatch= 29 AvBLen= 5.9 - IPart= 3 NShTot= 190 NBatch= 46 AvBLen= 4.1 - IPart= 5 NShTot= 177 NBatch= 35 AvBLen= 5.1 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 12 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 9 NShTot= 167 NBatch= 28 AvBLen= 6.0 - IPart= 2 NShTot= 194 NBatch= 50 AvBLen= 3.9 - IPart= 11 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 10 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 19 NShTot= 147 NBatch= 21 AvBLen= 7.0 - IPart= 4 NShTot= 180 NBatch= 37 AvBLen= 4.9 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476470 working-precision words and 3104 shell-pairs - PRISM was handed 33476470 working-precision words and 3104 shell-pairs - PRISM was handed 33476470 working-precision words and 3104 shell-pairs - PRISM was handed 33476470 working-precision words and 3104 shell-pairs - PRISM was handed 33476470 working-precision words and 3104 shell-pairs - PRISM was handed 33476470 working-precision words and 3104 shell-pairs - PRISM was handed 33476470 working-precision words and 3104 shell-pairs - PRISM was handed 33476470 working-precision words and 3104 shell-pairs - PRISM was handed 33476470 working-precision words and 3104 shell-pairs - PRISM was handed 33476470 working-precision words and 3104 shell-pairs - PRISM was handed 33476470 working-precision words and 3104 shell-pairs - PRISM was handed 33476470 working-precision words and 3104 shell-pairs - PRISM was handed 33476470 working-precision words and 3104 shell-pairs - PRISM was handed 33476470 working-precision words and 3104 shell-pairs - PRISM was handed 33476470 working-precision words and 3104 shell-pairs - PRISM was handed 33476470 working-precision words and 3104 shell-pairs - PRISM was handed 33476470 working-precision words and 3104 shell-pairs - PRISM was handed 33476470 working-precision words and 3104 shell-pairs - PRISM was handed 33476470 working-precision words and 3104 shell-pairs - PRISM was handed 33476470 working-precision words and 3104 shell-pairs - IPart= 10 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 1 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 4 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 13 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 12 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 9 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 0 NShTot= 2112 NBatch= 192 AvBLen= 11.0 - IPart= 15 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 2 NShTot= 1925 NBatch= 175 AvBLen= 11.0 - IPart= 16 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 14 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 11 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 5 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 3 NShTot= 1903 NBatch= 173 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 17 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 6 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 7 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -4.375253329163D-01 Y= 6.618838625868D-01 Z= 4.548060908174D-01 - I= 1 X= 3.594170245841D+00 Y= 6.908424457307D+00 Z= 2.232288127061D+00 - I= 2 X= -7.364688144772D+00 Y= -8.800000992997D+00 Z= -4.295192043154D+00 - I= 3 X= 2.783025750614D+00 Y= 1.837352775785D+00 Z= -5.827106002918D-01 - I= 4 X= 1.983468960379D+00 Y= -2.488424998651D+00 Z= 6.626073942298D-01 - I= 5 X= 2.385636934527D+00 Y= 8.712278565046D-01 Z= 1.420761062766D+00 - I= 6 X= -1.247247012564D+00 Y= 2.483871119757D+00 Z= 1.352573102151D-01 - I= 7 X= 1.196002746068D+00 Y= 2.451437724891D-01 Z= -2.651484627935D+00 - I= 8 X= -7.024935040665D-01 Y= -3.209983684304D-01 Z= 2.772547470549D+00 - I= 9 X= 1.859781945833D+00 Y= -2.411838413505D+00 Z= -1.498364045222D-01 - I= 10 X= -2.585392831358D+00 Y= 2.708700799115D+00 Z= 1.991862465411D+00 - I= 11 X= -1.902265090501D+00 Y= -1.033458007374D+00 Z= -1.536100154328D+00 - Leave Link 701 at Thu May 23 13:48:02 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:48:02 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670734241 working-precision words and 3245 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5266635 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472377 working-precision words and 3245 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472377 working-precision words and 3245 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472377 working-precision words and 3245 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472377 working-precision words and 3245 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472377 working-precision words and 3245 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472377 working-precision words and 3245 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472377 working-precision words and 3245 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472377 working-precision words and 3245 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472377 working-precision words and 3245 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472377 working-precision words and 3245 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472377 working-precision words and 3245 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472377 working-precision words and 3245 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472377 working-precision words and 3245 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472377 working-precision words and 3245 shell-pairs - PrismC was handed 33472377 working-precision words and 3245 shell-pairs - PrismC was handed 33472377 working-precision words and 3245 shell-pairs - PrismC was handed 33472377 working-precision words and 3245 shell-pairs - PrismC was handed 33472377 working-precision words and 3245 shell-pairs - PrismC was handed 33472377 working-precision words and 3245 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472377 working-precision words and 3245 shell-pairs - IPart= 4 NShTot= 317758 NShNF= 317758 NShFF= 0 MinMC= 7 - NShCPU= 317758 NBCPU= 7462 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 182871 NShNF= 182871 NShFF= 0 MinMC= 7 - NShCPU= 182871 NBCPU= 4263 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 195811 NShNF= 195811 NShFF= 0 MinMC= 7 - NShCPU= 195811 NBCPU= 4758 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 191622 NShNF= 191622 NShFF= 0 MinMC= 7 - NShCPU= 191622 NBCPU= 4095 AvBCPU= 46.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 187960 NShNF= 187960 NShFF= 0 MinMC= 7 - NShCPU= 187960 NBCPU= 4568 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 184499 NShNF= 184499 NShFF= 0 MinMC= 7 - NShCPU= 184499 NBCPU= 4283 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 161182 NShNF= 161182 NShFF= 0 MinMC= 7 - NShCPU= 161182 NBCPU= 3851 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 185098 NShNF= 185098 NShFF= 0 MinMC= 7 - NShCPU= 185098 NBCPU= 4527 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 201025 NShNF= 201025 NShFF= 0 MinMC= 7 - NShCPU= 201025 NBCPU= 4849 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 201606 NShNF= 201606 NShFF= 0 MinMC= 7 - NShCPU= 201606 NBCPU= 4536 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 286318 NShNF= 286318 NShFF= 0 MinMC= 7 - NShCPU= 286318 NBCPU= 5724 AvBCPU= 50.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 187153 NShNF= 187153 NShFF= 0 MinMC= 7 - NShCPU= 187153 NBCPU= 4427 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 202498 NShNF= 202498 NShFF= 0 MinMC= 7 - NShCPU= 202498 NBCPU= 4976 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 234694 NShNF= 234694 NShFF= 0 MinMC= 7 - NShCPU= 234694 NBCPU= 5184 AvBCPU= 45.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 167221 NShNF= 167221 NShFF= 0 MinMC= 7 - NShCPU= 167221 NBCPU= 4734 AvBCPU= 35.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 195514 NShNF= 195514 NShFF= 0 MinMC= 7 - NShCPU= 195514 NBCPU= 4593 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 177335 NShNF= 177335 NShFF= 0 MinMC= 7 - NShCPU= 177335 NBCPU= 3837 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 340943 NShNF= 340943 NShFF= 0 MinMC= 7 - NShCPU= 340943 NBCPU= 7332 AvBCPU= 46.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 172752 NShNF= 172752 NShFF= 0 MinMC= 7 - NShCPU= 172752 NBCPU= 4230 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 167370 NShNF= 167370 NShFF= 0 MinMC= 7 - NShCPU= 167370 NBCPU= 4294 AvBCPU= 39.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5670913 LenVP= 33472378 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 14 9710 of 10472 points in 11 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9527 of 11308 points in 13 batches and 80 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11120 of 12390 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9591 of 10690 points in 12 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10870 of 12908 points in 13 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9095 of 10142 points in 10 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10005 of 10458 points in 8 batches and 43 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 15073 of 15452 points in 11 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 9186 of 9658 points in 9 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 19519 of 21380 points in 19 batches and 97 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11291 of 13188 points in 14 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10883 of 12116 points in 11 batches and 88 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 9848 of 10676 points in 11 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10522 of 10866 points in 8 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11333 of 13232 points in 14 batches and 101 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11323 of 12418 points in 11 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10623 of 11772 points in 10 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 11231 of 11758 points in 9 batches and 36 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 12639 of 13584 points in 13 batches and 42 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 12011 of 12888 points in 12 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -4.375253329163D-01 Y= 6.618838625868D-01 Z= 4.548060908174D-01 - I= 1 X= -8.213119514102D-04 Y= -5.557450505824D-04 Z= 5.691085451831D-05 - I= 2 X= 1.832561371540D-04 Y= -6.737364200493D-04 Z= -4.956378740868D-04 - I= 3 X= 5.349684531017D-04 Y= 5.701892824621D-04 Z= 3.225495621024D-04 - I= 4 X= -4.825612182286D-04 Y= 7.699854078158D-05 Z= -8.480718548961D-04 - I= 5 X= 7.031999505225D-05 Y= 3.036756604935D-05 Z= -1.944250561436D-05 - I= 6 X= 1.052684706440D-04 Y= -8.806247893034D-05 Z= 1.849310615148D-05 - I= 7 X= -5.100106035139D-05 Y= -6.252743868251D-05 Z= 1.729330982414D-06 - I= 8 X= 5.623509823449D-05 Y= 4.111709657023D-05 Z= 4.528392673375D-05 - I= 9 X= -5.122608031094D-07 Y= -2.034962036168D-05 Z= 2.267551505152D-04 - I= 10 X= 8.678549360543D-04 Y= 7.412526875235D-04 Z= 2.903253298669D-04 - I= 11 X= -4.625165994412D-04 Y= -5.950416468692D-05 Z= 4.011049737094D-04 - Leave Link 703 at Thu May 23 13:48:06 2019, MaxMem= 671088640 cpu: 90.5 elap: 4.5 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-4.37525333D-01 6.61883863D-01 4.54806091D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000821312 -0.000555745 0.000056911 - 2 8 0.000183256 -0.000673736 -0.000495638 - 3 6 0.000534968 0.000570189 0.000322550 - 4 6 -0.000482561 0.000076999 -0.000848072 - 5 1 0.000070320 0.000030368 -0.000019443 - 6 1 0.000105268 -0.000088062 0.000018493 - 7 1 -0.000051001 -0.000062527 0.000001729 - 8 1 0.000056235 0.000041117 0.000045284 - 9 1 -0.000000512 -0.000020350 0.000226755 - 10 1 0.000867855 0.000741253 0.000290325 - 11 1 -0.000462517 -0.000059504 0.000401105 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000867855 RMS 0.000398828 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000854793 0.000073009 -0.000500643 - 2 8 0.000116863 -0.000524181 -0.000666887 - 3 6 0.000585195 0.000318254 0.000521159 - 4 6 -0.000508927 -0.000824445 0.000138937 - 5 1 0.000071430 -0.000021354 0.000026208 - 6 1 0.000099594 0.000011280 -0.000095563 - 7 1 -0.000055081 0.000001832 -0.000058962 - 8 1 0.000060663 0.000044212 0.000035621 - 9 1 0.000006961 0.000225811 -0.000028161 - 10 1 0.000927560 0.000277778 0.000670365 - 11 1 -0.000449465 0.000417802 -0.000042073 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000927560 RMS 0.000398828 - Final forces over variables, Energy=-2.30711545D+02: - 7.04302665D-04 1.26229079D-04 6.07521450D-04 1.57246699D-03 - 2.40504734D-04-5.02476044D-04-7.82724956D-06 2.10234499D-04 - 1.97697669D-04 1.26981051D-03 1.90418884D-05-2.03597487D-04 - 4.55596871D-04 2.76944493D-04 7.29945180D-05-2.44589483D-04 - -7.49443663D-05-5.62411968D-05 1.85391961D-05-8.01396719D-04 - -9.64677223D-04 3.46492481D-03 1.71777534D-04-8.42627215D-04 - -1.07105377D-03-3.40818448D-04-1.74671316D-04 9.89629686D-05 - -1.36449727D-04-5.84582012D-04 4.37562596D-04 7.98176313D-05 - -7.23942845D-04 2.98201763D-04-5.95432020D-05-6.35454934D-04 - 3.86689675D-04 2.89447098D-05 1.58244419D-04 6.77040875D-04 - -1.30315215D-04 - Leave Link 716 at Thu May 23 13:48:06 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001117893 RMS 0.000319140 - Search for a saddle point. - Step number 14 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 7 10 11 12 13 - 14 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00601 -0.00029 0.00165 0.00210 0.01117 - Eigenvalues --- 0.01714 0.02183 0.03206 0.04348 0.04505 - Eigenvalues --- 0.04552 0.09060 0.11438 0.11884 0.11896 - Eigenvalues --- 0.12268 0.16145 0.16652 0.29678 0.33713 - Eigenvalues --- 0.33914 0.34287 0.34899 0.35150 0.36574 - Eigenvalues --- 0.48465 0.52569 - Eigenvectors required to have negative eigenvalues: - D2 A3 D3 D1 D13 - 1 0.57612 -0.56009 0.44104 -0.29098 -0.14624 - D15 D14 A1 A16 R3 - 1 -0.14504 -0.14462 0.07307 0.07039 -0.03761 - Eigenvalue 2 is -2.88D-04 should be greater than 0.000000 Eigenvector: - A3 D3 D2 D15 D14 - 1 -0.55387 -0.48550 -0.43543 -0.25096 -0.22999 - D13 D1 D11 A2 D5 - 1 -0.21792 -0.18205 0.09466 0.09320 0.09294 - RFO step: Lambda0=1.947765235D-05 Lambda=-5.04451080D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.531 - Iteration 1 RMS(Cart)= 0.04137318 RMS(Int)= 0.06014914 - Iteration 2 RMS(Cart)= 0.01042807 RMS(Int)= 0.05461271 - Iteration 3 RMS(Cart)= 0.00601517 RMS(Int)= 0.05145886 - Iteration 4 RMS(Cart)= 0.00506487 RMS(Int)= 0.04880713 - Iteration 5 RMS(Cart)= 0.00435238 RMS(Int)= 0.04653086 - Iteration 6 RMS(Cart)= 0.00380076 RMS(Int)= 0.04454470 - Iteration 7 RMS(Cart)= 0.00336259 RMS(Int)= 0.04278862 - Iteration 8 RMS(Cart)= 0.00300713 RMS(Int)= 0.04121896 - Iteration 9 RMS(Cart)= 0.00271364 RMS(Int)= 0.03980308 - Iteration 10 RMS(Cart)= 0.00246765 RMS(Int)= 0.03851596 - Iteration 11 RMS(Cart)= 0.00225882 RMS(Int)= 0.03733810 - Iteration 12 RMS(Cart)= 0.00207952 RMS(Int)= 0.03625398 - Iteration 13 RMS(Cart)= 0.00192408 RMS(Int)= 0.03525110 - Iteration 14 RMS(Cart)= 0.00178813 RMS(Int)= 0.03431924 - Iteration 15 RMS(Cart)= 0.00166833 RMS(Int)= 0.03344994 - Iteration 16 RMS(Cart)= 0.00156202 RMS(Int)= 0.03263615 - Iteration 17 RMS(Cart)= 0.00146709 RMS(Int)= 0.03187190 - Iteration 18 RMS(Cart)= 0.00138186 RMS(Int)= 0.03115213 - Iteration 19 RMS(Cart)= 0.00130495 RMS(Int)= 0.03047248 - Iteration 20 RMS(Cart)= 0.00123521 RMS(Int)= 0.02982921 - Iteration 21 RMS(Cart)= 0.00117172 RMS(Int)= 0.02921905 - Iteration 22 RMS(Cart)= 0.00111370 RMS(Int)= 0.02863915 - Iteration 23 RMS(Cart)= 0.00106047 RMS(Int)= 0.02808701 - Iteration 24 RMS(Cart)= 0.00101149 RMS(Int)= 0.02756040 - Iteration 25 RMS(Cart)= 0.00096629 RMS(Int)= 0.02705735 - Iteration 26 RMS(Cart)= 0.00092444 RMS(Int)= 0.02657613 - Iteration 27 RMS(Cart)= 0.00088560 RMS(Int)= 0.02611514 - Iteration 28 RMS(Cart)= 0.00084947 RMS(Int)= 0.02567299 - Iteration 29 RMS(Cart)= 0.00081578 RMS(Int)= 0.02524840 - Iteration 30 RMS(Cart)= 0.00078430 RMS(Int)= 0.02484022 - Iteration 31 RMS(Cart)= 0.00075482 RMS(Int)= 0.02444740 - Iteration 32 RMS(Cart)= 0.00072717 RMS(Int)= 0.02406899 - Iteration 33 RMS(Cart)= 0.00070118 RMS(Int)= 0.02370412 - Iteration 34 RMS(Cart)= 0.00067672 RMS(Int)= 0.02335200 - Iteration 35 RMS(Cart)= 0.00065365 RMS(Int)= 0.02301189 - Iteration 36 RMS(Cart)= 0.00063187 RMS(Int)= 0.02268314 - Iteration 37 RMS(Cart)= 0.00061128 RMS(Int)= 0.02236511 - Iteration 38 RMS(Cart)= 0.00059178 RMS(Int)= 0.02205725 - Iteration 39 RMS(Cart)= 0.00057330 RMS(Int)= 0.02175901 - Iteration 40 RMS(Cart)= 0.00055575 RMS(Int)= 0.02146992 - Iteration 41 RMS(Cart)= 0.00053908 RMS(Int)= 0.02118951 - Iteration 42 RMS(Cart)= 0.00052322 RMS(Int)= 0.02091737 - Iteration 43 RMS(Cart)= 0.00050811 RMS(Int)= 0.02065310 - Iteration 44 RMS(Cart)= 0.00049371 RMS(Int)= 0.02039633 - Iteration 45 RMS(Cart)= 0.00047997 RMS(Int)= 0.02014672 - Iteration 46 RMS(Cart)= 0.00046685 RMS(Int)= 0.01990394 - Iteration 47 RMS(Cart)= 0.00045430 RMS(Int)= 0.01966771 - Iteration 48 RMS(Cart)= 0.00044230 RMS(Int)= 0.01943773 - Iteration 49 RMS(Cart)= 0.00043081 RMS(Int)= 0.01921373 - Iteration 50 RMS(Cart)= 0.00041979 RMS(Int)= 0.01899548 - Iteration 51 RMS(Cart)= 0.00040923 RMS(Int)= 0.01878272 - Iteration 52 RMS(Cart)= 0.00039910 RMS(Int)= 0.01857525 - Iteration 53 RMS(Cart)= 0.00038936 RMS(Int)= 0.01837285 - Iteration 54 RMS(Cart)= 0.00038001 RMS(Int)= 0.01817532 - Iteration 55 RMS(Cart)= 0.00037101 RMS(Int)= 0.01798248 - Iteration 56 RMS(Cart)= 0.00036235 RMS(Int)= 0.01779415 - Iteration 57 RMS(Cart)= 0.00035402 RMS(Int)= 0.01761016 - Iteration 58 RMS(Cart)= 0.00034599 RMS(Int)= 0.01743036 - Iteration 59 RMS(Cart)= 0.00033825 RMS(Int)= 0.01725459 - Iteration 60 RMS(Cart)= 0.00033079 RMS(Int)= 0.01708270 - Iteration 61 RMS(Cart)= 0.00032359 RMS(Int)= 0.01691457 - Iteration 62 RMS(Cart)= 0.00031663 RMS(Int)= 0.01675006 - Iteration 63 RMS(Cart)= 0.00030992 RMS(Int)= 0.01658905 - Iteration 64 RMS(Cart)= 0.00030343 RMS(Int)= 0.01643142 - Iteration 65 RMS(Cart)= 0.00029715 RMS(Int)= 0.01627707 - Iteration 66 RMS(Cart)= 0.00029108 RMS(Int)= 0.01612587 - Iteration 67 RMS(Cart)= 0.00028521 RMS(Int)= 0.01597774 - Iteration 68 RMS(Cart)= 0.00027952 RMS(Int)= 0.01583257 - Iteration 69 RMS(Cart)= 0.00027401 RMS(Int)= 0.01569027 - Iteration 70 RMS(Cart)= 0.00026867 RMS(Int)= 0.01555074 - Iteration 71 RMS(Cart)= 0.00026350 RMS(Int)= 0.01541392 - Iteration 72 RMS(Cart)= 0.00025848 RMS(Int)= 0.01527971 - Iteration 73 RMS(Cart)= 0.00025362 RMS(Int)= 0.01514803 - Iteration 74 RMS(Cart)= 0.00024890 RMS(Int)= 0.01501881 - Iteration 75 RMS(Cart)= 0.00024431 RMS(Int)= 0.01489199 - Iteration 76 RMS(Cart)= 0.00023986 RMS(Int)= 0.01476748 - Iteration 77 RMS(Cart)= 0.00023554 RMS(Int)= 0.01464522 - Iteration 78 RMS(Cart)= 0.00023134 RMS(Int)= 0.01452515 - Iteration 79 RMS(Cart)= 0.00022725 RMS(Int)= 0.01440721 - Iteration 80 RMS(Cart)= 0.00022328 RMS(Int)= 0.01429134 - Iteration 81 RMS(Cart)= 0.00021942 RMS(Int)= 0.01417748 - Iteration 82 RMS(Cart)= 0.00021566 RMS(Int)= 0.01406558 - Iteration 83 RMS(Cart)= 0.00021201 RMS(Int)= 0.01395559 - Iteration 84 RMS(Cart)= 0.00020845 RMS(Int)= 0.01384745 - Iteration 85 RMS(Cart)= 0.00020498 RMS(Int)= 0.01374111 - Iteration 86 RMS(Cart)= 0.00020160 RMS(Int)= 0.01363654 - Iteration 87 RMS(Cart)= 0.00019832 RMS(Int)= 0.01353368 - Iteration 88 RMS(Cart)= 0.00019511 RMS(Int)= 0.01343249 - Iteration 89 RMS(Cart)= 0.00019198 RMS(Int)= 0.01333293 - Iteration 90 RMS(Cart)= 0.00018894 RMS(Int)= 0.01323495 - Iteration 91 RMS(Cart)= 0.00018597 RMS(Int)= 0.01313853 - Iteration 92 RMS(Cart)= 0.00018307 RMS(Int)= 0.01304361 - Iteration 93 RMS(Cart)= 0.00018024 RMS(Int)= 0.01295017 - Iteration 94 RMS(Cart)= 0.00017748 RMS(Int)= 0.01285816 - Iteration 95 RMS(Cart)= 0.00017478 RMS(Int)= 0.01276756 - Iteration 96 RMS(Cart)= 0.00017215 RMS(Int)= 0.01267833 - Iteration 97 RMS(Cart)= 0.00016959 RMS(Int)= 0.01259044 - Iteration 98 RMS(Cart)= 0.00016708 RMS(Int)= 0.01250386 - Iteration 99 RMS(Cart)= 0.00016462 RMS(Int)= 0.01241855 - Iteration100 RMS(Cart)= 0.00016223 RMS(Int)= 0.01233450 - New curvilinear step not converged. - ITry= 1 IFail=1 DXMaxC= 4.58D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.03965944 RMS(Int)= 0.05251372 - Iteration 2 RMS(Cart)= 0.01088128 RMS(Int)= 0.04677479 - Iteration 3 RMS(Cart)= 0.00875923 RMS(Int)= 0.04217481 - Iteration 4 RMS(Cart)= 0.00732565 RMS(Int)= 0.03833898 - Iteration 5 RMS(Cart)= 0.00630689 RMS(Int)= 0.03504365 - Iteration 6 RMS(Cart)= 0.00555768 RMS(Int)= 0.03214449 - Iteration 7 RMS(Cart)= 0.00499436 RMS(Int)= 0.02954249 - Iteration 8 RMS(Cart)= 0.00456522 RMS(Int)= 0.02716647 - Iteration 9 RMS(Cart)= 0.00423713 RMS(Int)= 0.02496302 - Iteration 10 RMS(Cart)= 0.00398760 RMS(Int)= 0.02289076 - Iteration 11 RMS(Cart)= 0.00380127 RMS(Int)= 0.02091649 - Iteration 12 RMS(Cart)= 0.00366751 RMS(Int)= 0.01901272 - Iteration 13 RMS(Cart)= 0.00357908 RMS(Int)= 0.01715583 - Iteration 14 RMS(Cart)= 0.00353148 RMS(Int)= 0.01532472 - Iteration 15 RMS(Cart)= 0.00352294 RMS(Int)= 0.01349942 - Iteration 16 RMS(Cart)= 0.00355431 RMS(Int)= 0.01165998 - Iteration 17 RMS(Cart)= 0.00363112 RMS(Int)= 0.00978446 - Iteration 18 RMS(Cart)= 0.00376626 RMS(Int)= 0.00784661 - Iteration 19 RMS(Cart)= 0.00398780 RMS(Int)= 0.00581343 - Iteration 20 RMS(Cart)= 0.00435384 RMS(Int)= 0.00365970 - Iteration 21 RMS(Cart)= 0.00485593 RMS(Int)= 0.00169072 - Iteration 22 RMS(Cart)= 0.00218256 RMS(Int)= 0.00113072 - Iteration 23 RMS(Cart)= 0.00012415 RMS(Int)= 0.00112615 - Iteration 24 RMS(Cart)= 0.00000284 RMS(Int)= 0.00112615 - Iteration 25 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112615 - ITry= 2 IFail=0 DXMaxC= 4.89D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47226 -0.00064 0.00000 0.00010 0.00009 2.47235 - R2 1.83755 0.00008 0.00000 0.00007 0.00006 1.83761 - R3 4.94247 0.00050 0.00000 0.06647 0.05983 5.00230 - R4 2.88045 -0.00058 0.00000 -0.00583 -0.00525 2.87521 - R5 2.05969 -0.00005 0.00000 0.00009 0.00008 2.05976 - R6 2.05884 0.00013 0.00000 0.00025 0.00023 2.05906 - R7 2.05936 0.00002 0.00000 0.00038 0.00034 2.05970 - R8 2.06024 -0.00003 0.00000 -0.00192 -0.00173 2.05851 - R9 2.05967 0.00000 0.00000 -0.00040 -0.00036 2.05931 - R10 2.05771 -0.00015 0.00000 -0.00047 -0.00043 2.05729 - A1 1.85399 -0.00076 0.00000 -0.00456 -0.00885 1.84514 - A2 1.34805 0.00060 0.00000 -0.04958 -0.04938 1.29867 - A3 2.88204 0.00040 0.00000 0.28114 0.25142 3.13345 - A4 1.94442 -0.00008 0.00000 0.00162 0.00146 1.94587 - A5 1.93561 -0.00003 0.00000 0.00082 0.00073 1.93634 - A6 1.94079 0.00013 0.00000 0.00064 0.00057 1.94136 - A7 1.88308 0.00003 0.00000 -0.00138 -0.00125 1.88183 - A8 1.87886 -0.00001 0.00000 -0.00188 -0.00169 1.87717 - A9 1.87831 -0.00004 0.00000 0.00001 0.00001 1.87832 - A10 1.93631 0.00028 0.00000 0.01389 0.01252 1.94882 - A11 1.94083 0.00025 0.00000 -0.00114 -0.00122 1.93961 - A12 1.94690 -0.00112 0.00000 -0.02572 -0.02321 1.92368 - A13 1.87763 -0.00004 0.00000 0.01065 0.00954 1.88717 - A14 1.87113 0.00033 0.00000 0.00838 0.00764 1.87877 - A15 1.88799 0.00034 0.00000 -0.00491 -0.00460 1.88339 - A16 1.92724 -0.00020 0.00000 0.03148 0.02833 1.95557 - D1 1.77161 -0.00011 0.00000 0.08095 0.07406 1.84567 - D2 -2.68650 0.00016 0.00000 0.25196 0.22793 -2.45858 - D3 -0.84924 -0.00023 0.00000 0.26632 0.23853 -0.61071 - D4 1.04600 0.00011 0.00000 -0.03386 -0.03043 1.01557 - D5 -1.04302 -0.00020 0.00000 -0.05576 -0.05016 -1.09318 - D6 3.13084 -0.00003 0.00000 -0.03101 -0.02797 3.10287 - D7 -1.05182 0.00014 0.00000 -0.03374 -0.03033 -1.08215 - D8 -3.14085 -0.00016 0.00000 -0.05564 -0.05006 3.09228 - D9 1.03302 0.00001 0.00000 -0.03090 -0.02787 1.00515 - D10 -3.14120 0.00013 0.00000 -0.03472 -0.03120 3.11078 - D11 1.05296 -0.00018 0.00000 -0.05662 -0.05093 1.00203 - D12 -1.05636 -0.00001 0.00000 -0.03187 -0.02875 -1.08511 - D13 -1.25580 0.00011 0.00000 0.10436 0.09400 -1.16180 - D14 0.86723 -0.00001 0.00000 0.11138 0.10025 0.96748 - D15 2.88748 0.00029 0.00000 0.12564 0.11300 3.00048 - Item Value Threshold Converged? - Maximum Force 0.001118 0.000450 NO - RMS Force 0.000319 0.000300 NO - Maximum Displacement 0.488889 0.001800 NO - RMS Displacement 0.139754 0.001200 NO - Predicted change in Energy=-1.921661D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:48:06 2019, MaxMem= 671088640 cpu: 2.0 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.361348 -0.346104 -0.677872 - 2 8 0 1.998972 -0.131027 0.444116 - 3 6 0 -2.068406 0.127279 -0.382868 - 4 6 0 -1.411430 -0.203188 0.949091 - 5 1 0 -2.969401 -0.465235 -0.541596 - 6 1 0 -1.389216 -0.070023 -1.211736 - 7 1 0 -2.353081 1.178215 -0.432592 - 8 1 0 -1.151956 -1.258874 1.018452 - 9 1 0 -2.069804 0.039613 1.782834 - 10 1 0 2.040420 -0.616905 -1.319065 - 11 1 0 -0.494066 0.370677 1.068783 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308312 0.000000 - 3 C 3.474814 4.158629 0.000000 - 4 C 3.218032 3.448340 1.521494 0.000000 - 5 H 4.334530 5.076225 1.089981 2.172117 0.000000 - 6 H 2.815464 3.771656 1.089609 2.165041 1.761324 - 7 H 4.022524 4.628509 1.089945 2.168877 1.758595 - 8 H 3.166601 3.395622 2.173706 1.089316 2.523236 - 9 H 4.239889 4.286750 2.167476 1.089741 2.543053 - 10 H 0.972419 1.829372 4.279337 4.151019 5.072057 - 11 H 2.647101 2.618617 2.155246 1.088671 3.069097 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759034 0.000000 - 8 H 2.538385 3.080200 0.000000 - 9 H 3.072893 2.506944 1.764311 0.000000 - 10 H 3.474623 4.828161 4.008412 5.191024 0.000000 - 11 H 2.489233 2.522337 1.758064 1.761370 3.619496 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 1.00D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.493049 0.613343 0.117857 - 2 8 0 -2.024009 -0.546563 -0.172628 - 3 6 0 1.973755 0.597565 -0.117418 - 4 6 0 1.402418 -0.790894 0.128952 - 5 1 0 2.816404 0.805396 0.541981 - 6 1 0 1.219436 1.365077 0.053396 - 7 1 0 2.325497 0.703269 -1.143617 - 8 1 0 1.076956 -0.914392 1.161150 - 9 1 0 2.139560 -1.563371 -0.088847 - 10 1 0 -2.237551 1.191438 0.356858 - 11 1 0 0.539129 -0.961688 -0.511959 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.1598950 2.5132524 2.2173765 - Leave Link 202 at Thu May 23 13:48:06 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 120.0496670787 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:48:07 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.12D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:48:07 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:48:07 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999914 -0.010947 0.000345 -0.007204 Ang= -1.50 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.653016982581 - Leave Link 401 at Thu May 23 13:48:08 2019, MaxMem= 671088640 cpu: 11.4 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.671514035180 - DIIS: error= 1.15D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.671514035180 IErMin= 1 ErrMin= 1.15D-02 - ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-02 BMatP= 8.99D-02 - IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.59D-03 MaxDP=4.04D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.545745146034 Delta-E= 0.125768889146 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.81D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.671514035180 IErMin= 1 ErrMin= 1.15D-02 - ErrMax= 4.81D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.72D-01 BMatP= 8.99D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.901D+00 0.991D-01 - Coeff: 0.901D+00 0.991D-01 - Gap= 0.465 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=6.68D-04 MaxDP=2.27D-02 DE= 1.26D-01 OVMax= 1.53D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.706739113529 Delta-E= -0.160993967495 Rises=F Damp=F - DIIS: error= 3.85D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.706739113529 IErMin= 3 ErrMin= 3.85D-03 - ErrMax= 3.85D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.98D-03 BMatP= 8.99D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.117D+00 0.787D-01 0.104D+01 - Coeff: -0.117D+00 0.787D-01 0.104D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=2.37D-04 MaxDP=7.13D-03 DE=-1.61D-01 OVMax= 3.45D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.710671681839 Delta-E= -0.003932568310 Rises=F Damp=F - DIIS: error= 1.51D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.710671681839 IErMin= 4 ErrMin= 1.51D-03 - ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.12D-04 BMatP= 8.98D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.444D-01 0.363D-02 0.186D+00 0.855D+00 - Coeff: -0.444D-01 0.363D-02 0.186D+00 0.855D+00 - Gap= 0.426 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=6.04D-05 MaxDP=2.46D-03 DE=-3.93D-03 OVMax= 1.08D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711005058137 Delta-E= -0.000333376297 Rises=F Damp=F - DIIS: error= 6.48D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711005058137 IErMin= 5 ErrMin= 6.48D-04 - ErrMax= 6.48D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-04 BMatP= 7.12D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.262D-02-0.756D-02-0.758D-01 0.187D+00 0.894D+00 - Coeff: 0.262D-02-0.756D-02-0.758D-01 0.187D+00 0.894D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=4.34D-05 MaxDP=1.94D-03 DE=-3.33D-04 OVMax= 1.14D-02 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711146918405 Delta-E= -0.000141860269 Rises=F Damp=F - DIIS: error= 5.34D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711146918405 IErMin= 6 ErrMin= 5.34D-04 - ErrMax= 5.34D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.41D-05 BMatP= 1.54D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.605D-02-0.134D-02-0.520D-01-0.857D-01 0.295D+00 0.838D+00 - Coeff: 0.605D-02-0.134D-02-0.520D-01-0.857D-01 0.295D+00 0.838D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.41D-05 MaxDP=1.48D-03 DE=-1.42D-04 OVMax= 1.07D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711229698433 Delta-E= -0.000082780028 Rises=F Damp=F - DIIS: error= 4.46D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711229698433 IErMin= 7 ErrMin= 4.46D-04 - ErrMax= 4.46D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.52D-05 BMatP= 6.41D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.245D-02 0.192D-02 0.136D-02-0.111D+00-0.156D+00 0.426D+00 - Coeff-Com: 0.835D+00 - Coeff: 0.245D-02 0.192D-02 0.136D-02-0.111D+00-0.156D+00 0.426D+00 - Coeff: 0.835D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.31D-05 MaxDP=1.59D-03 DE=-8.28D-05 OVMax= 1.10D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711295770668 Delta-E= -0.000066072235 Rises=F Damp=F - DIIS: error= 3.69D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711295770668 IErMin= 8 ErrMin= 3.69D-04 - ErrMax= 3.69D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.92D-05 BMatP= 3.52D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.263D-02 0.579D-03 0.287D-01 0.294D-01-0.201D+00-0.395D+00 - Coeff-Com: 0.223D+00 0.132D+01 - Coeff: -0.263D-02 0.579D-03 0.287D-01 0.294D-01-0.201D+00-0.395D+00 - Coeff: 0.223D+00 0.132D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.74D-05 MaxDP=2.47D-03 DE=-6.61D-05 OVMax= 1.63D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711369397318 Delta-E= -0.000073626649 Rises=F Damp=F - DIIS: error= 2.63D-04 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711369397318 IErMin= 9 ErrMin= 2.63D-04 - ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-05 BMatP= 1.92D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.219D-02-0.106D-02-0.265D-02 0.809D-01 0.142D+00-0.223D+00 - Coeff-Com: -0.721D+00-0.164D+00 0.189D+01 - Coeff: -0.219D-02-0.106D-02-0.265D-02 0.809D-01 0.142D+00-0.223D+00 - Coeff: -0.721D+00-0.164D+00 0.189D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.65D-05 MaxDP=3.64D-03 DE=-7.36D-05 OVMax= 2.30D-02 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711437777299 Delta-E= -0.000068379982 Rises=F Damp=F - DIIS: error= 1.33D-04 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711437777299 IErMin=10 ErrMin= 1.33D-04 - ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.26D-06 BMatP= 1.01D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.166D-02 0.174D-03-0.157D-01-0.476D-01 0.979D-01 0.340D+00 - Coeff-Com: 0.472D-01-0.744D+00-0.803D+00 0.212D+01 - Coeff: 0.166D-02 0.174D-03-0.157D-01-0.476D-01 0.979D-01 0.340D+00 - Coeff: 0.472D-01-0.744D+00-0.803D+00 0.212D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.81D-05 MaxDP=3.84D-03 DE=-6.84D-05 OVMax= 2.35D-02 - - Cycle 11 Pass 0 IDiag 1: - E= -230.711466309221 Delta-E= -0.000028531921 Rises=F Damp=F - DIIS: error= 2.59D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711466309221 IErMin=11 ErrMin= 2.59D-05 - ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D-07 BMatP= 3.26D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.462D-03 0.131D-03 0.538D-02 0.519D-02-0.393D-01-0.768D-01 - Coeff-Com: 0.340D-01 0.243D+00 0.453D-01-0.589D+00 0.137D+01 - Coeff: -0.462D-03 0.131D-03 0.538D-02 0.519D-02-0.393D-01-0.768D-01 - Coeff: 0.340D-01 0.243D+00 0.453D-01-0.589D+00 0.137D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.12D-06 MaxDP=5.19D-04 DE=-2.85D-05 OVMax= 3.11D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 12 Pass 1 IDiag 1: - E= -230.711494200341 Delta-E= -0.000027891120 Rises=F Damp=F - DIIS: error= 2.91D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711494200341 IErMin= 1 ErrMin= 2.91D-05 - ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.65D-07 BMatP= 6.65D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.12D-06 MaxDP=5.19D-04 DE=-2.79D-05 OVMax= 9.10D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711494310611 Delta-E= -0.000000110270 Rises=F Damp=F - DIIS: error= 1.39D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711494310611 IErMin= 2 ErrMin= 1.39D-05 - ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.25D-08 BMatP= 6.65D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.432D-01 0.957D+00 - Coeff: 0.432D-01 0.957D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.54D-07 MaxDP=3.05D-05 DE=-1.10D-07 OVMax= 1.32D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711494311921 Delta-E= -0.000000001310 Rises=F Damp=F - DIIS: error= 1.36D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711494311921 IErMin= 3 ErrMin= 1.36D-05 - ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.67D-08 BMatP= 4.25D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.368D-01 0.614D+00 0.423D+00 - Coeff: -0.368D-01 0.614D+00 0.423D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.83D-07 MaxDP=1.33D-05 DE=-1.31D-09 OVMax= 3.27D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711494326230 Delta-E= -0.000000014309 Rises=F Damp=F - DIIS: error= 2.85D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711494326230 IErMin= 4 ErrMin= 2.85D-06 - ErrMax= 2.85D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.03D-09 BMatP= 4.25D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.419D-02-0.471D-01-0.720D-01 0.112D+01 - Coeff: -0.419D-02-0.471D-01-0.720D-01 0.112D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.92D-07 MaxDP=8.65D-06 DE=-1.43D-08 OVMax= 4.98D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711494328861 Delta-E= -0.000000002631 Rises=F Damp=F - DIIS: error= 1.74D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711494328861 IErMin= 5 ErrMin= 1.74D-06 - ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-09 BMatP= 2.03D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.116D-01-0.239D+00-0.236D+00 0.454D+00 0.101D+01 - Coeff: 0.116D-01-0.239D+00-0.236D+00 0.454D+00 0.101D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.01D-07 MaxDP=9.84D-06 DE=-2.63D-09 OVMax= 5.81D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711494330847 Delta-E= -0.000000001986 Rises=F Damp=F - DIIS: error= 1.46D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711494330847 IErMin= 6 ErrMin= 1.46D-06 - ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.67D-10 BMatP= 1.46D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.181D-03 0.383D-01 0.166D-01-0.336D+00-0.110D+00 0.139D+01 - Coeff: 0.181D-03 0.383D-01 0.166D-01-0.336D+00-0.110D+00 0.139D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.85D-07 MaxDP=1.02D-05 DE=-1.99D-09 OVMax= 6.08D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711494332058 Delta-E= -0.000000001211 Rises=F Damp=F - DIIS: error= 1.16D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711494332058 IErMin= 7 ErrMin= 1.16D-06 - ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-10 BMatP= 3.67D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.306D-02 0.575D-01 0.638D-01-0.619D-01-0.250D+00-0.276D+00 - Coeff-Com: 0.147D+01 - Coeff: -0.306D-02 0.575D-01 0.638D-01-0.619D-01-0.250D+00-0.276D+00 - Coeff: 0.147D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.52D-07 MaxDP=8.62D-06 DE=-1.21D-09 OVMax= 5.24D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711494332795 Delta-E= -0.000000000736 Rises=F Damp=F - DIIS: error= 8.62D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711494332795 IErMin= 8 ErrMin= 8.62D-07 - ErrMax= 8.62D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-10 BMatP= 1.71D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.894D-03-0.560D-01-0.266D-01 0.298D+00 0.211D+00-0.110D+01 - Coeff-Com: -0.649D+00 0.232D+01 - Coeff: 0.894D-03-0.560D-01-0.266D-01 0.298D+00 0.211D+00-0.110D+01 - Coeff: -0.649D+00 0.232D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.57D-07 MaxDP=1.45D-05 DE=-7.36D-10 OVMax= 8.89D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711494333574 Delta-E= -0.000000000780 Rises=F Damp=F - DIIS: error= 3.67D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711494333574 IErMin= 9 ErrMin= 3.67D-07 - ErrMax= 3.67D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.96D-11 BMatP= 1.03D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.172D-02-0.431D-01-0.318D-01 0.102D+00 0.173D+00-0.190D+00 - Coeff-Com: -0.831D+00 0.665D+00 0.115D+01 - Coeff: 0.172D-02-0.431D-01-0.318D-01 0.102D+00 0.173D+00-0.190D+00 - Coeff: -0.831D+00 0.665D+00 0.115D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.42D-07 MaxDP=8.02D-06 DE=-7.80D-10 OVMax= 4.92D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711494333755 Delta-E= -0.000000000180 Rises=F Damp=F - DIIS: error= 1.02D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711494333755 IErMin=10 ErrMin= 1.02D-07 - ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.29D-12 BMatP= 2.96D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.119D-03 0.127D-01 0.824D-02-0.826D-01-0.463D-01 0.314D+00 - Coeff-Com: 0.142D+00-0.679D+00 0.116D+00 0.122D+01 - Coeff: -0.119D-03 0.127D-01 0.824D-02-0.826D-01-0.463D-01 0.314D+00 - Coeff: 0.142D+00-0.679D+00 0.116D+00 0.122D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.26D-08 MaxDP=2.90D-06 DE=-1.80D-10 OVMax= 1.80D-05 - - Cycle 22 Pass 1 IDiag 1: - E= -230.711494333773 Delta-E= -0.000000000018 Rises=F Damp=F - DIIS: error= 1.77D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711494333773 IErMin=11 ErrMin= 1.77D-08 - ErrMax= 1.77D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.75D-13 BMatP= 5.29D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.188D-03 0.528D-02 0.431D-02-0.163D-01-0.201D-01 0.357D-01 - Coeff-Com: 0.988D-01-0.112D+00-0.113D+00 0.721D-01 0.105D+01 - Coeff: -0.188D-03 0.528D-02 0.431D-02-0.163D-01-0.201D-01 0.357D-01 - Coeff: 0.988D-01-0.112D+00-0.113D+00 0.721D-01 0.105D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.08D-09 MaxDP=3.67D-07 DE=-1.80D-11 OVMax= 2.32D-06 - - SCF Done: E(UM062X) = -230.711494334 A.U. after 22 cycles - NFock= 22 Conv=0.71D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295070067913D+02 PE=-7.812290389935D+02 EE= 2.009608707897D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 13:48:58 2019, MaxMem= 671088640 cpu: 678.4 elap: 50.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 7.08D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711414 working-precision words and 3248 shell-pairs - IPart= 0 NShTot= 3248 NBatch= 60 AvBLen= 54.1 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462122 working-precision words and 3372 shell-pairs - PRISM was handed 33462122 working-precision words and 3372 shell-pairs - PRISM was handed 33462122 working-precision words and 3372 shell-pairs - PRISM was handed 33462122 working-precision words and 3372 shell-pairs - PRISM was handed 33462122 working-precision words and 3372 shell-pairs - PRISM was handed 33462122 working-precision words and 3372 shell-pairs - PRISM was handed 33462122 working-precision words and 3372 shell-pairs - PRISM was handed 33462122 working-precision words and 3372 shell-pairs - PRISM was handed 33462122 working-precision words and 3372 shell-pairs - PRISM was handed 33462122 working-precision words and 3372 shell-pairs - PRISM was handed 33462122 working-precision words and 3372 shell-pairs - PRISM was handed 33462122 working-precision words and 3372 shell-pairs - PRISM was handed 33462122 working-precision words and 3372 shell-pairs - PRISM was handed 33462122 working-precision words and 3372 shell-pairs - PRISM was handed 33462122 working-precision words and 3372 shell-pairs - PRISM was handed 33462122 working-precision words and 3372 shell-pairs - PRISM was handed 33462122 working-precision words and 3372 shell-pairs - PRISM was handed 33462122 working-precision words and 3372 shell-pairs - PRISM was handed 33462122 working-precision words and 3372 shell-pairs - PRISM was handed 33462122 working-precision words and 3372 shell-pairs - IPart= 4 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 3 NShTot= 188 NBatch= 44 AvBLen= 4.3 - IPart= 5 NShTot= 177 NBatch= 35 AvBLen= 5.1 - IPart= 12 NShTot= 159 NBatch= 24 AvBLen= 6.6 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 6 NShTot= 174 NBatch= 32 AvBLen= 5.4 - IPart= 0 NShTot= 206 NBatch= 61 AvBLen= 3.4 - IPart= 10 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 19 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 8 NShTot= 168 NBatch= 27 AvBLen= 6.2 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 7 NShTot= 170 NBatch= 28 AvBLen= 6.1 - IPart= 15 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 2 NShTot= 194 NBatch= 50 AvBLen= 3.9 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 1 NShTot= 202 NBatch= 58 AvBLen= 3.5 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476276 working-precision words and 3109 shell-pairs - PRISM was handed 33476276 working-precision words and 3109 shell-pairs - PRISM was handed 33476276 working-precision words and 3109 shell-pairs - PRISM was handed 33476276 working-precision words and 3109 shell-pairs - PRISM was handed 33476276 working-precision words and 3109 shell-pairs - PRISM was handed 33476276 working-precision words and 3109 shell-pairs - PRISM was handed 33476276 working-precision words and 3109 shell-pairs - PRISM was handed 33476276 working-precision words and 3109 shell-pairs - PRISM was handed 33476276 working-precision words and 3109 shell-pairs - PRISM was handed 33476276 working-precision words and 3109 shell-pairs - PRISM was handed 33476276 working-precision words and 3109 shell-pairs - PRISM was handed 33476276 working-precision words and 3109 shell-pairs - PRISM was handed 33476276 working-precision words and 3109 shell-pairs - PRISM was handed 33476276 working-precision words and 3109 shell-pairs - PRISM was handed 33476276 working-precision words and 3109 shell-pairs - PRISM was handed 33476276 working-precision words and 3109 shell-pairs - PRISM was handed 33476276 working-precision words and 3109 shell-pairs - PRISM was handed 33476276 working-precision words and 3109 shell-pairs - PRISM was handed 33476276 working-precision words and 3109 shell-pairs - PRISM was handed 33476276 working-precision words and 3109 shell-pairs - IPart= 5 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 12 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 15 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 2 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 1 NShTot= 2002 NBatch= 182 AvBLen= 11.0 - IPart= 11 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 13 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 3 NShTot= 1881 NBatch= 171 AvBLen= 11.0 - IPart= 4 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 19 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 14 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 9 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 0 NShTot= 2112 NBatch= 192 AvBLen= 11.0 - IPart= 16 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -5.061579236566D-01 Y= 7.309494952833D-01 Z= 2.439856806750D-01 - I= 1 X= 3.294169793563D+00 Y= 7.424836730116D+00 Z= 1.481194795475D+00 - I= 2 X= -6.876342727156D+00 Y= -9.685739899571D+00 Z= -2.563587629920D+00 - I= 3 X= 2.748556380986D+00 Y= 1.913552347509D+00 Z= -4.031174105857D-01 - I= 4 X= 2.103211115295D+00 Y= -2.565649658043D+00 Z= 5.897812390945D-01 - I= 5 X= 2.333136603443D+00 Y= 8.200795111301D-01 Z= 1.538921900808D+00 - I= 6 X= -1.349448343718D+00 Y= 2.386200639933D+00 Z= 3.755488904467D-01 - I= 7 X= 1.202876076857D+00 Y= 5.849353549214D-01 Z= -2.595011896872D+00 - I= 8 X= -6.571904246554D-01 Y= -7.167197155394D-01 Z= 2.762045540422D+00 - I= 9 X= 1.919609495566D+00 Y= -2.295399824778D+00 Z= -5.361244229742D-01 - I= 10 X= -2.852794250708D+00 Y= 3.005510478905D+00 Z= 1.053278808418D+00 - I= 11 X= -1.865783719473D+00 Y= -8.716059645829D-01 Z= -1.702929814313D+00 - Leave Link 701 at Thu May 23 13:48:58 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:48:58 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670733953 working-precision words and 3251 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5286126 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472248 working-precision words and 3251 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472248 working-precision words and 3251 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472248 working-precision words and 3251 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472248 working-precision words and 3251 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472248 working-precision words and 3251 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472248 working-precision words and 3251 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472248 working-precision words and 3251 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472248 working-precision words and 3251 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472248 working-precision words and 3251 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472248 working-precision words and 3251 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472248 working-precision words and 3251 shell-pairs - PrismC was handed 33472248 working-precision words and 3251 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472248 working-precision words and 3251 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472248 working-precision words and 3251 shell-pairs - PrismC was handed 33472248 working-precision words and 3251 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472248 working-precision words and 3251 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472248 working-precision words and 3251 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472248 working-precision words and 3251 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472248 working-precision words and 3251 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472248 working-precision words and 3251 shell-pairs - IPart= 0 NShTot= 180892 NShNF= 180892 NShFF= 0 MinMC= 7 - NShCPU= 180892 NBCPU= 4325 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 218295 NShNF= 218295 NShFF= 0 MinMC= 7 - NShCPU= 218295 NBCPU= 5076 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 209097 NShNF= 209097 NShFF= 0 MinMC= 7 - NShCPU= 209097 NBCPU= 5133 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 275081 NShNF= 275081 NShFF= 0 MinMC= 7 - NShCPU= 275081 NBCPU= 6062 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 219820 NShNF= 219820 NShFF= 0 MinMC= 7 - NShCPU= 219820 NBCPU= 4370 AvBCPU= 50.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 126076 NShNF= 126076 NShFF= 0 MinMC= 7 - NShCPU= 126076 NBCPU= 3354 AvBCPU= 37.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 185517 NShNF= 185517 NShFF= 0 MinMC= 7 - NShCPU= 185517 NBCPU= 4821 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 273423 NShNF= 273423 NShFF= 0 MinMC= 7 - NShCPU= 273423 NBCPU= 6123 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 225401 NShNF= 225401 NShFF= 0 MinMC= 7 - NShCPU= 225401 NBCPU= 5478 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 265113 NShNF= 265113 NShFF= 0 MinMC= 7 - NShCPU= 265113 NBCPU= 6272 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 237968 NShNF= 237968 NShFF= 0 MinMC= 7 - NShCPU= 237968 NBCPU= 5201 AvBCPU= 45.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 213138 NShNF= 213138 NShFF= 0 MinMC= 7 - NShCPU= 213138 NBCPU= 5068 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 215796 NShNF= 215796 NShFF= 0 MinMC= 7 - NShCPU= 215796 NBCPU= 4971 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 212896 NShNF= 212896 NShFF= 0 MinMC= 7 - NShCPU= 212896 NBCPU= 4735 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 197238 NShNF= 197238 NShFF= 0 MinMC= 7 - NShCPU= 197238 NBCPU= 4924 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 225893 NShNF= 225893 NShFF= 0 MinMC= 7 - NShCPU= 225893 NBCPU= 4534 AvBCPU= 49.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 169006 NShNF= 169006 NShFF= 0 MinMC= 7 - NShCPU= 169006 NBCPU= 4073 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 99768 NShNF= 99768 NShFF= 0 MinMC= 7 - NShCPU= 99768 NBCPU= 3078 AvBCPU= 32.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 238842 NShNF= 238842 NShFF= 0 MinMC= 7 - NShCPU= 238842 NBCPU= 5592 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 175531 NShNF= 175531 NShFF= 0 MinMC= 7 - NShCPU= 175531 NBCPU= 4062 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5691393 LenVP= 33472249 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 5 13610 of 15676 points in 15 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 12102 of 15030 points in 17 batches and 129 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 6253 of 7136 points in 8 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10506 of 11512 points in 10 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 7853 of 8190 points in 7 batches and 38 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 12606 of 13872 points in 13 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10835 of 11708 points in 11 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 12681 of 14012 points in 14 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 13229 of 14160 points in 13 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10701 of 11512 points in 10 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 12985 of 13774 points in 12 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11620 of 12550 points in 11 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10434 of 11336 points in 11 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11550 of 12938 points in 12 batches and 95 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 12384 of 13990 points in 14 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10259 of 10634 points in 7 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10650 of 11266 points in 12 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9980 of 10542 points in 9 batches and 39 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 12389 of 13654 points in 12 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 12689 of 13864 points in 12 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -5.061579236566D-01 Y= 7.309494952833D-01 Z= 2.439856806750D-01 - I= 1 X= 5.831091085629D-05 Y= -3.370220943939D-04 Z= -9.418811493811D-05 - I= 2 X= 3.387754146633D-04 Y= 1.657177318251D-04 Z= 1.246029636377D-04 - I= 3 X= -1.222457424004D-03 Y= -1.294425925097D-03 Z= -1.079916932777D-03 - I= 4 X= 5.195678676162D-04 Y= -6.255393194454D-05 Z= 2.741901251277D-03 - I= 5 X= -1.899945748565D-04 Y= -1.918250606486D-04 Z= 7.451290798244D-05 - I= 6 X= -7.343989613795D-05 Y= 7.927994774892D-05 Z= -1.164658803499D-04 - I= 7 X= 1.686866218915D-04 Y= 1.044494202024D-04 Z= 2.093398617076D-05 - I= 8 X= 1.326187348720D-04 Y= -2.346404567154D-04 Z= -1.169053806596D-04 - I= 9 X= -1.172248879162D-04 Y= 2.159179636618D-04 Z= -7.445171709366D-04 - I= 10 X= -4.381220434713D-05 Y= 6.675865092731D-05 Z= -7.881259183273D-05 - I= 11 X= 4.289694374806D-04 Y= 1.488343754379D-03 Z= -7.311450375709D-04 - Leave Link 703 at Thu May 23 13:49:02 2019, MaxMem= 671088640 cpu: 76.3 elap: 3.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-5.06157924D-01 7.30949495D-01 2.43985681D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000058311 -0.000337022 -0.000094188 - 2 8 0.000338775 0.000165718 0.000124603 - 3 6 -0.001222457 -0.001294426 -0.001079917 - 4 6 0.000519568 -0.000062554 0.002741901 - 5 1 -0.000189995 -0.000191825 0.000074513 - 6 1 -0.000073440 0.000079280 -0.000116466 - 7 1 0.000168687 0.000104449 0.000020934 - 8 1 0.000132619 -0.000234640 -0.000116905 - 9 1 -0.000117225 0.000215918 -0.000744517 - 10 1 -0.000043812 0.000066759 -0.000078813 - 11 1 0.000428969 0.001488344 -0.000731145 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002741901 RMS 0.000700703 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000025452 -0.000086924 -0.000343004 - 2 8 0.000358500 0.000095438 0.000141867 - 3 6 -0.001391961 -0.000950074 -0.001223096 - 4 6 0.000707587 0.002700072 -0.000028614 - 5 1 -0.000198328 0.000093680 -0.000174176 - 6 1 -0.000075274 -0.000113647 0.000081616 - 7 1 0.000177255 0.000005815 0.000091379 - 8 1 0.000105573 -0.000118050 -0.000247445 - 9 1 -0.000153171 -0.000741307 0.000204133 - 10 1 -0.000044082 -0.000077740 0.000067830 - 11 1 0.000488448 -0.000807263 0.001429511 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002700072 RMS 0.000700703 - Final forces over variables, Energy=-2.30711494D+02: - -6.41882397D-04 8.05472402D-05 5.01018073D-04-5.81505901D-04 - -5.12000601D-05 1.34130566D-04 1.69820324D-05-2.56591851D-05 - 3.74583747D-06-1.54894390D-04-7.63182317D-04 6.04186452D-04 - 3.98327284D-04-8.00965321D-05-2.67668356D-05 1.26871579D-04 - 3.10870083D-05-1.28252225D-05-3.91361722D-05 2.82196835D-04 - 2.46603722D-04-1.11789253D-03-3.51676033D-05 3.27528014D-04 - 3.36774891D-04-1.99939125D-04-1.14278800D-04 1.62922105D-04 - -2.34599437D-04 1.10644925D-04-1.95812826D-04-2.73688721D-05 - 1.43045050D-04-1.63412701D-04 5.03125301D-06 1.26271109D-04 - -1.80186642D-04-1.17426879D-05 1.10307180D-04-5.52118876D-06 - 2.90906508D-04 - Leave Link 716 at Thu May 23 13:49:02 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002375123 RMS 0.000542616 - Search for a saddle point. - Step number 15 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 7 9 10 11 12 - 14 15 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00501 -0.00053 0.00088 0.00207 0.00564 - Eigenvalues --- 0.01623 0.01887 0.03306 0.04329 0.04506 - Eigenvalues --- 0.04552 0.09032 0.10849 0.11424 0.11893 - Eigenvalues --- 0.12248 0.16133 0.16699 0.29702 0.33712 - Eigenvalues --- 0.33915 0.34280 0.34899 0.35146 0.36575 - Eigenvalues --- 0.48401 0.52518 - Eigenvectors required to have negative eigenvalues: - D2 D3 A3 R3 A16 - 1 -0.53261 -0.49762 0.49374 0.29014 -0.27679 - D1 D13 D14 A1 D15 - 1 0.16828 0.10256 0.08550 -0.07818 0.07631 - Eigenvalue 2 is -5.31D-04 should be greater than 0.000000 Eigenvector: - D15 R3 D14 D2 D13 - 1 0.38494 -0.38120 0.36111 -0.35740 0.35604 - A3 A16 D3 A2 D1 - 1 -0.34655 0.33999 -0.17505 0.09451 0.08938 - RFO step: Lambda0=6.935752821D-06 Lambda=-6.40775793D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.673 - New curvilinear step failed, DQL= 4.38D+00 SP=-9.96D-02. - ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01488888 RMS(Int)= 0.67013278 - New curvilinear step failed, DQL= 4.40D+00 SP=-7.18D-02. - ITry= 2 IFail=1 DXMaxC= 4.12D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01336141 RMS(Int)= 0.06316569 - New curvilinear step failed, DQL= 4.40D+00 SP=-1.01D-01. - ITry= 3 IFail=1 DXMaxC= 3.71D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01169123 RMS(Int)= 0.05138369 - New curvilinear step failed, DQL= 4.40D+00 SP=-1.22D-01. - ITry= 4 IFail=1 DXMaxC= 3.24D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01002105 RMS(Int)= 0.04388278 - Iteration 2 RMS(Cart)= 0.00014372 RMS(Int)= 0.04381338 - Iteration 3 RMS(Cart)= 0.00014267 RMS(Int)= 0.04374450 - Iteration 4 RMS(Cart)= 0.00014162 RMS(Int)= 0.04367613 - Iteration 5 RMS(Cart)= 0.00014058 RMS(Int)= 0.04360827 - Iteration 6 RMS(Cart)= 0.00013955 RMS(Int)= 0.04354092 - Iteration 7 RMS(Cart)= 0.00013853 RMS(Int)= 0.04347406 - Iteration 8 RMS(Cart)= 0.00013752 RMS(Int)= 0.04340770 - Iteration 9 RMS(Cart)= 0.00013652 RMS(Int)= 0.04334183 - Iteration 10 RMS(Cart)= 0.00013553 RMS(Int)= 0.04327644 - New curvilinear step failed, DQL= 4.40D+00 SP=-1.33D-01. - ITry= 5 IFail=1 DXMaxC= 3.13D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00835088 RMS(Int)= 0.03654818 - Iteration 2 RMS(Cart)= 0.00015941 RMS(Int)= 0.03647116 - Iteration 3 RMS(Cart)= 0.00015827 RMS(Int)= 0.03639469 - Iteration 4 RMS(Cart)= 0.00015714 RMS(Int)= 0.03631877 - Iteration 5 RMS(Cart)= 0.00015603 RMS(Int)= 0.03624341 - Iteration 6 RMS(Cart)= 0.00015493 RMS(Int)= 0.03616858 - Iteration 7 RMS(Cart)= 0.00015383 RMS(Int)= 0.03609429 - Iteration 8 RMS(Cart)= 0.00015276 RMS(Int)= 0.03602053 - Iteration 9 RMS(Cart)= 0.00015169 RMS(Int)= 0.03594729 - Iteration 10 RMS(Cart)= 0.00015063 RMS(Int)= 0.03587457 - Iteration 11 RMS(Cart)= 0.00014958 RMS(Int)= 0.03580236 - Iteration 12 RMS(Cart)= 0.00014855 RMS(Int)= 0.03573066 - Iteration 13 RMS(Cart)= 0.00014752 RMS(Int)= 0.03565947 - Iteration 14 RMS(Cart)= 0.00014651 RMS(Int)= 0.03558877 - Iteration 15 RMS(Cart)= 0.00014550 RMS(Int)= 0.03551856 - Iteration 16 RMS(Cart)= 0.00014451 RMS(Int)= 0.03544884 - Iteration 17 RMS(Cart)= 0.00014352 RMS(Int)= 0.03537961 - Iteration 18 RMS(Cart)= 0.00014255 RMS(Int)= 0.03531085 - Iteration 19 RMS(Cart)= 0.00014158 RMS(Int)= 0.03524257 - Iteration 20 RMS(Cart)= 0.00014062 RMS(Int)= 0.03517475 - Iteration 21 RMS(Cart)= 0.00013967 RMS(Int)= 0.03510740 - Iteration 22 RMS(Cart)= 0.00013872 RMS(Int)= 0.03504052 - Iteration 23 RMS(Cart)= 0.00013779 RMS(Int)= 0.03497409 - Iteration 24 RMS(Cart)= 0.00013686 RMS(Int)= 0.03490812 - Iteration 25 RMS(Cart)= 0.00013594 RMS(Int)= 0.03484259 - Iteration 26 RMS(Cart)= 0.00013502 RMS(Int)= 0.03477752 - Iteration 27 RMS(Cart)= 0.00013411 RMS(Int)= 0.03471289 - Iteration 28 RMS(Cart)= 0.00013321 RMS(Int)= 0.03464870 - New curvilinear step failed, DQL= 4.41D+00 SP=-1.44D-01. - ITry= 6 IFail=1 DXMaxC= 3.40D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00668070 RMS(Int)= 0.02923606 - Iteration 2 RMS(Cart)= 0.00011185 RMS(Int)= 0.02918195 - Iteration 3 RMS(Cart)= 0.00011123 RMS(Int)= 0.02912815 - Iteration 4 RMS(Cart)= 0.00011062 RMS(Int)= 0.02907464 - Iteration 5 RMS(Cart)= 0.00011001 RMS(Int)= 0.02902143 - Iteration 6 RMS(Cart)= 0.00010941 RMS(Int)= 0.02896852 - Iteration 7 RMS(Cart)= 0.00010881 RMS(Int)= 0.02891590 - Iteration 8 RMS(Cart)= 0.00010821 RMS(Int)= 0.02886358 - Iteration 9 RMS(Cart)= 0.00010763 RMS(Int)= 0.02881154 - Iteration 10 RMS(Cart)= 0.00010705 RMS(Int)= 0.02875978 - Iteration 11 RMS(Cart)= 0.00010647 RMS(Int)= 0.02870831 - Iteration 12 RMS(Cart)= 0.00010590 RMS(Int)= 0.02865712 - Iteration 13 RMS(Cart)= 0.00010533 RMS(Int)= 0.02860621 - Iteration 14 RMS(Cart)= 0.00010477 RMS(Int)= 0.02855557 - Iteration 15 RMS(Cart)= 0.00010421 RMS(Int)= 0.02850521 - Iteration 16 RMS(Cart)= 0.00010366 RMS(Int)= 0.02845512 - Iteration 17 RMS(Cart)= 0.00010311 RMS(Int)= 0.02840529 - Iteration 18 RMS(Cart)= 0.00010257 RMS(Int)= 0.02835573 - Iteration 19 RMS(Cart)= 0.00010203 RMS(Int)= 0.02830644 - Iteration 20 RMS(Cart)= 0.00010149 RMS(Int)= 0.02825741 - Iteration 21 RMS(Cart)= 0.00010096 RMS(Int)= 0.02820863 - Iteration 22 RMS(Cart)= 0.00010044 RMS(Int)= 0.02816012 - Iteration 23 RMS(Cart)= 0.00009992 RMS(Int)= 0.02811185 - Iteration 24 RMS(Cart)= 0.00009940 RMS(Int)= 0.02806385 - Iteration 25 RMS(Cart)= 0.00009889 RMS(Int)= 0.02801609 - Iteration 26 RMS(Cart)= 0.00009838 RMS(Int)= 0.02796858 - Iteration 27 RMS(Cart)= 0.00009788 RMS(Int)= 0.02792132 - Iteration 28 RMS(Cart)= 0.00009738 RMS(Int)= 0.02787430 - Iteration 29 RMS(Cart)= 0.00009688 RMS(Int)= 0.02782753 - Iteration 30 RMS(Cart)= 0.00009639 RMS(Int)= 0.02778099 - Iteration 31 RMS(Cart)= 0.00009590 RMS(Int)= 0.02773470 - Iteration 32 RMS(Cart)= 0.00009542 RMS(Int)= 0.02768864 - Iteration 33 RMS(Cart)= 0.00009494 RMS(Int)= 0.02764282 - Iteration 34 RMS(Cart)= 0.00009446 RMS(Int)= 0.02759723 - Iteration 35 RMS(Cart)= 0.00009399 RMS(Int)= 0.02755187 - Iteration 36 RMS(Cart)= 0.00009352 RMS(Int)= 0.02750674 - Iteration 37 RMS(Cart)= 0.00009305 RMS(Int)= 0.02746184 - Iteration 38 RMS(Cart)= 0.00009259 RMS(Int)= 0.02741716 - Iteration 39 RMS(Cart)= 0.00009213 RMS(Int)= 0.02737271 - Iteration 40 RMS(Cart)= 0.00009167 RMS(Int)= 0.02732849 - Iteration 41 RMS(Cart)= 0.00009122 RMS(Int)= 0.02728448 - Iteration 42 RMS(Cart)= 0.00009077 RMS(Int)= 0.02724069 - Iteration 43 RMS(Cart)= 0.00009033 RMS(Int)= 0.02719712 - Iteration 44 RMS(Cart)= 0.00008988 RMS(Int)= 0.02715377 - Iteration 45 RMS(Cart)= 0.00008945 RMS(Int)= 0.02711063 - Iteration 46 RMS(Cart)= 0.00008901 RMS(Int)= 0.02706771 - Iteration 47 RMS(Cart)= 0.00008858 RMS(Int)= 0.02702499 - Iteration 48 RMS(Cart)= 0.00008815 RMS(Int)= 0.02698249 - Iteration 49 RMS(Cart)= 0.00008772 RMS(Int)= 0.02694019 - Iteration 50 RMS(Cart)= 0.00008729 RMS(Int)= 0.02689811 - Iteration 51 RMS(Cart)= 0.00008687 RMS(Int)= 0.02685622 - Iteration 52 RMS(Cart)= 0.00008645 RMS(Int)= 0.02681455 - Iteration 53 RMS(Cart)= 0.00008604 RMS(Int)= 0.02677307 - Iteration 54 RMS(Cart)= 0.00008562 RMS(Int)= 0.02673180 - Iteration 55 RMS(Cart)= 0.00008521 RMS(Int)= 0.02669073 - Iteration 56 RMS(Cart)= 0.00008480 RMS(Int)= 0.02664985 - Iteration 57 RMS(Cart)= 0.00008440 RMS(Int)= 0.02660918 - Iteration 58 RMS(Cart)= 0.00008399 RMS(Int)= 0.02656870 - Iteration 59 RMS(Cart)= 0.00008359 RMS(Int)= 0.02652842 - Iteration 60 RMS(Cart)= 0.00008319 RMS(Int)= 0.02648833 - Iteration 61 RMS(Cart)= 0.00008279 RMS(Int)= 0.02644844 - Iteration 62 RMS(Cart)= 0.00008240 RMS(Int)= 0.02640874 - Iteration 63 RMS(Cart)= 0.00008200 RMS(Int)= 0.02636923 - Iteration 64 RMS(Cart)= 0.00008161 RMS(Int)= 0.02632992 - Iteration 65 RMS(Cart)= 0.00008122 RMS(Int)= 0.02629079 - New curvilinear step failed, DQL= 4.42D+00 SP=-1.55D-01. - ITry= 7 IFail=1 DXMaxC= 3.54D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00501053 RMS(Int)= 0.02192747 - Iteration 2 RMS(Cart)= 0.00006127 RMS(Int)= 0.02189780 - Iteration 3 RMS(Cart)= 0.00006104 RMS(Int)= 0.02186823 - Iteration 4 RMS(Cart)= 0.00006081 RMS(Int)= 0.02183877 - Iteration 5 RMS(Cart)= 0.00006059 RMS(Int)= 0.02180943 - Iteration 6 RMS(Cart)= 0.00006036 RMS(Int)= 0.02178019 - Iteration 7 RMS(Cart)= 0.00006014 RMS(Int)= 0.02175107 - Iteration 8 RMS(Cart)= 0.00005992 RMS(Int)= 0.02172205 - Iteration 9 RMS(Cart)= 0.00005970 RMS(Int)= 0.02169314 - Iteration 10 RMS(Cart)= 0.00005948 RMS(Int)= 0.02166433 - Iteration 11 RMS(Cart)= 0.00005927 RMS(Int)= 0.02163564 - Iteration 12 RMS(Cart)= 0.00005905 RMS(Int)= 0.02160705 - Iteration 13 RMS(Cart)= 0.00005883 RMS(Int)= 0.02157856 - Iteration 14 RMS(Cart)= 0.00005862 RMS(Int)= 0.02155018 - Iteration 15 RMS(Cart)= 0.00005841 RMS(Int)= 0.02152190 - Iteration 16 RMS(Cart)= 0.00005820 RMS(Int)= 0.02149373 - Iteration 17 RMS(Cart)= 0.00005799 RMS(Int)= 0.02146566 - Iteration 18 RMS(Cart)= 0.00005778 RMS(Int)= 0.02143769 - Iteration 19 RMS(Cart)= 0.00005757 RMS(Int)= 0.02140982 - Iteration 20 RMS(Cart)= 0.00005737 RMS(Int)= 0.02138205 - Iteration 21 RMS(Cart)= 0.00005716 RMS(Int)= 0.02135438 - Iteration 22 RMS(Cart)= 0.00005696 RMS(Int)= 0.02132681 - Iteration 23 RMS(Cart)= 0.00005676 RMS(Int)= 0.02129934 - Iteration 24 RMS(Cart)= 0.00005656 RMS(Int)= 0.02127197 - Iteration 25 RMS(Cart)= 0.00005636 RMS(Int)= 0.02124470 - Iteration 26 RMS(Cart)= 0.00005616 RMS(Int)= 0.02121752 - Iteration 27 RMS(Cart)= 0.00005596 RMS(Int)= 0.02119045 - Iteration 28 RMS(Cart)= 0.00005576 RMS(Int)= 0.02116346 - Iteration 29 RMS(Cart)= 0.00005557 RMS(Int)= 0.02113658 - Iteration 30 RMS(Cart)= 0.00005538 RMS(Int)= 0.02110978 - Iteration 31 RMS(Cart)= 0.00005518 RMS(Int)= 0.02108309 - Iteration 32 RMS(Cart)= 0.00005499 RMS(Int)= 0.02105648 - Iteration 33 RMS(Cart)= 0.00005480 RMS(Int)= 0.02102997 - Iteration 34 RMS(Cart)= 0.00005461 RMS(Int)= 0.02100355 - Iteration 35 RMS(Cart)= 0.00005442 RMS(Int)= 0.02097723 - Iteration 36 RMS(Cart)= 0.00005423 RMS(Int)= 0.02095099 - Iteration 37 RMS(Cart)= 0.00005405 RMS(Int)= 0.02092485 - Iteration 38 RMS(Cart)= 0.00005386 RMS(Int)= 0.02089880 - Iteration 39 RMS(Cart)= 0.00005368 RMS(Int)= 0.02087284 - Iteration 40 RMS(Cart)= 0.00005349 RMS(Int)= 0.02084696 - Iteration 41 RMS(Cart)= 0.00005331 RMS(Int)= 0.02082118 - Iteration 42 RMS(Cart)= 0.00005313 RMS(Int)= 0.02079549 - Iteration 43 RMS(Cart)= 0.00005295 RMS(Int)= 0.02076988 - Iteration 44 RMS(Cart)= 0.00005277 RMS(Int)= 0.02074436 - Iteration 45 RMS(Cart)= 0.00005259 RMS(Int)= 0.02071893 - Iteration 46 RMS(Cart)= 0.00005242 RMS(Int)= 0.02069358 - Iteration 47 RMS(Cart)= 0.00005224 RMS(Int)= 0.02066833 - Iteration 48 RMS(Cart)= 0.00005206 RMS(Int)= 0.02064315 - Iteration 49 RMS(Cart)= 0.00005189 RMS(Int)= 0.02061806 - Iteration 50 RMS(Cart)= 0.00005172 RMS(Int)= 0.02059306 - Iteration 51 RMS(Cart)= 0.00005154 RMS(Int)= 0.02056814 - Iteration 52 RMS(Cart)= 0.00005137 RMS(Int)= 0.02054331 - Iteration 53 RMS(Cart)= 0.00005120 RMS(Int)= 0.02051856 - Iteration 54 RMS(Cart)= 0.00005103 RMS(Int)= 0.02049389 - Iteration 55 RMS(Cart)= 0.00005086 RMS(Int)= 0.02046930 - Iteration 56 RMS(Cart)= 0.00005070 RMS(Int)= 0.02044480 - Iteration 57 RMS(Cart)= 0.00005053 RMS(Int)= 0.02042037 - Iteration 58 RMS(Cart)= 0.00005036 RMS(Int)= 0.02039603 - Iteration 59 RMS(Cart)= 0.00005020 RMS(Int)= 0.02037177 - Iteration 60 RMS(Cart)= 0.00005004 RMS(Int)= 0.02034759 - Iteration 61 RMS(Cart)= 0.00004987 RMS(Int)= 0.02032349 - Iteration 62 RMS(Cart)= 0.00004971 RMS(Int)= 0.02029946 - Iteration 63 RMS(Cart)= 0.00004955 RMS(Int)= 0.02027552 - Iteration 64 RMS(Cart)= 0.00004939 RMS(Int)= 0.02025166 - Iteration 65 RMS(Cart)= 0.00004923 RMS(Int)= 0.02022787 - Iteration 66 RMS(Cart)= 0.00004907 RMS(Int)= 0.02020416 - Iteration 67 RMS(Cart)= 0.00004891 RMS(Int)= 0.02018053 - Iteration 68 RMS(Cart)= 0.00004875 RMS(Int)= 0.02015698 - Iteration 69 RMS(Cart)= 0.00004860 RMS(Int)= 0.02013350 - Iteration 70 RMS(Cart)= 0.00004844 RMS(Int)= 0.02011009 - Iteration 71 RMS(Cart)= 0.00004829 RMS(Int)= 0.02008677 - Iteration 72 RMS(Cart)= 0.00004813 RMS(Int)= 0.02006352 - Iteration 73 RMS(Cart)= 0.00004798 RMS(Int)= 0.02004034 - Iteration 74 RMS(Cart)= 0.00004783 RMS(Int)= 0.02001724 - Iteration 75 RMS(Cart)= 0.00004767 RMS(Int)= 0.01999421 - Iteration 76 RMS(Cart)= 0.00004752 RMS(Int)= 0.01997125 - Iteration 77 RMS(Cart)= 0.00004737 RMS(Int)= 0.01994837 - Iteration 78 RMS(Cart)= 0.00004722 RMS(Int)= 0.01992556 - Iteration 79 RMS(Cart)= 0.00004708 RMS(Int)= 0.01990283 - Iteration 80 RMS(Cart)= 0.00004693 RMS(Int)= 0.01988016 - Iteration 81 RMS(Cart)= 0.00004678 RMS(Int)= 0.01985757 - Iteration 82 RMS(Cart)= 0.00004663 RMS(Int)= 0.01983505 - Iteration 83 RMS(Cart)= 0.00004649 RMS(Int)= 0.01981260 - Iteration 84 RMS(Cart)= 0.00004634 RMS(Int)= 0.01979022 - Iteration 85 RMS(Cart)= 0.00004620 RMS(Int)= 0.01976791 - Iteration 86 RMS(Cart)= 0.00004606 RMS(Int)= 0.01974568 - Iteration 87 RMS(Cart)= 0.00004591 RMS(Int)= 0.01972351 - Iteration 88 RMS(Cart)= 0.00004577 RMS(Int)= 0.01970141 - Iteration 89 RMS(Cart)= 0.00004563 RMS(Int)= 0.01967938 - Iteration 90 RMS(Cart)= 0.00004549 RMS(Int)= 0.01965741 - Iteration 91 RMS(Cart)= 0.00004535 RMS(Int)= 0.01963552 - Iteration 92 RMS(Cart)= 0.00004521 RMS(Int)= 0.01961369 - Iteration 93 RMS(Cart)= 0.00004507 RMS(Int)= 0.01959193 - Iteration 94 RMS(Cart)= 0.00004494 RMS(Int)= 0.01957024 - Iteration 95 RMS(Cart)= 0.00004480 RMS(Int)= 0.01954862 - Iteration 96 RMS(Cart)= 0.00004466 RMS(Int)= 0.01952706 - Iteration 97 RMS(Cart)= 0.00004453 RMS(Int)= 0.01950557 - Iteration 98 RMS(Cart)= 0.00004439 RMS(Int)= 0.01948414 - Iteration 99 RMS(Cart)= 0.00004426 RMS(Int)= 0.01946278 - Iteration100 RMS(Cart)= 0.00004412 RMS(Int)= 0.01944148 - New curvilinear step not converged. - ITry= 8 IFail=1 DXMaxC= 2.81D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00334035 RMS(Int)= 0.01461889 - Iteration 2 RMS(Cart)= 0.00002480 RMS(Int)= 0.01460686 - Iteration 3 RMS(Cart)= 0.00002474 RMS(Int)= 0.01459486 - Iteration 4 RMS(Cart)= 0.00002469 RMS(Int)= 0.01458288 - Iteration 5 RMS(Cart)= 0.00002464 RMS(Int)= 0.01457093 - Iteration 6 RMS(Cart)= 0.00002459 RMS(Int)= 0.01455901 - Iteration 7 RMS(Cart)= 0.00002454 RMS(Int)= 0.01454711 - Iteration 8 RMS(Cart)= 0.00002449 RMS(Int)= 0.01453523 - Iteration 9 RMS(Cart)= 0.00002444 RMS(Int)= 0.01452338 - Iteration 10 RMS(Cart)= 0.00002438 RMS(Int)= 0.01451155 - Iteration 11 RMS(Cart)= 0.00002433 RMS(Int)= 0.01449975 - Iteration 12 RMS(Cart)= 0.00002428 RMS(Int)= 0.01448798 - Iteration 13 RMS(Cart)= 0.00002423 RMS(Int)= 0.01447622 - Iteration 14 RMS(Cart)= 0.00002418 RMS(Int)= 0.01446450 - Iteration 15 RMS(Cart)= 0.00002413 RMS(Int)= 0.01445279 - Iteration 16 RMS(Cart)= 0.00002408 RMS(Int)= 0.01444111 - Iteration 17 RMS(Cart)= 0.00002403 RMS(Int)= 0.01442946 - Iteration 18 RMS(Cart)= 0.00002399 RMS(Int)= 0.01441783 - Iteration 19 RMS(Cart)= 0.00002394 RMS(Int)= 0.01440622 - Iteration 20 RMS(Cart)= 0.00002389 RMS(Int)= 0.01439464 - Iteration 21 RMS(Cart)= 0.00002384 RMS(Int)= 0.01438308 - Iteration 22 RMS(Cart)= 0.00002379 RMS(Int)= 0.01437155 - Iteration 23 RMS(Cart)= 0.00002374 RMS(Int)= 0.01436004 - Iteration 24 RMS(Cart)= 0.00002369 RMS(Int)= 0.01434855 - Iteration 25 RMS(Cart)= 0.00002364 RMS(Int)= 0.01433708 - Iteration 26 RMS(Cart)= 0.00002360 RMS(Int)= 0.01432564 - Iteration 27 RMS(Cart)= 0.00002355 RMS(Int)= 0.01431423 - Iteration 28 RMS(Cart)= 0.00002350 RMS(Int)= 0.01430283 - Iteration 29 RMS(Cart)= 0.00002345 RMS(Int)= 0.01429146 - Iteration 30 RMS(Cart)= 0.00002341 RMS(Int)= 0.01428011 - Iteration 31 RMS(Cart)= 0.00002336 RMS(Int)= 0.01426879 - Iteration 32 RMS(Cart)= 0.00002331 RMS(Int)= 0.01425749 - Iteration 33 RMS(Cart)= 0.00002327 RMS(Int)= 0.01424621 - Iteration 34 RMS(Cart)= 0.00002322 RMS(Int)= 0.01423496 - Iteration 35 RMS(Cart)= 0.00002317 RMS(Int)= 0.01422372 - Iteration 36 RMS(Cart)= 0.00002313 RMS(Int)= 0.01421251 - Iteration 37 RMS(Cart)= 0.00002308 RMS(Int)= 0.01420133 - Iteration 38 RMS(Cart)= 0.00002303 RMS(Int)= 0.01419016 - Iteration 39 RMS(Cart)= 0.00002299 RMS(Int)= 0.01417902 - Iteration 40 RMS(Cart)= 0.00002294 RMS(Int)= 0.01416790 - Iteration 41 RMS(Cart)= 0.00002290 RMS(Int)= 0.01415680 - Iteration 42 RMS(Cart)= 0.00002285 RMS(Int)= 0.01414572 - Iteration 43 RMS(Cart)= 0.00002280 RMS(Int)= 0.01413467 - Iteration 44 RMS(Cart)= 0.00002276 RMS(Int)= 0.01412364 - Iteration 45 RMS(Cart)= 0.00002271 RMS(Int)= 0.01411263 - Iteration 46 RMS(Cart)= 0.00002267 RMS(Int)= 0.01410164 - Iteration 47 RMS(Cart)= 0.00002262 RMS(Int)= 0.01409068 - Iteration 48 RMS(Cart)= 0.00002258 RMS(Int)= 0.01407973 - Iteration 49 RMS(Cart)= 0.00002254 RMS(Int)= 0.01406881 - Iteration 50 RMS(Cart)= 0.00002249 RMS(Int)= 0.01405791 - Iteration 51 RMS(Cart)= 0.00002245 RMS(Int)= 0.01404703 - Iteration 52 RMS(Cart)= 0.00002240 RMS(Int)= 0.01403618 - Iteration 53 RMS(Cart)= 0.00002236 RMS(Int)= 0.01402534 - Iteration 54 RMS(Cart)= 0.00002232 RMS(Int)= 0.01401453 - Iteration 55 RMS(Cart)= 0.00002227 RMS(Int)= 0.01400373 - Iteration 56 RMS(Cart)= 0.00002223 RMS(Int)= 0.01399296 - Iteration 57 RMS(Cart)= 0.00002218 RMS(Int)= 0.01398221 - Iteration 58 RMS(Cart)= 0.00002214 RMS(Int)= 0.01397148 - Iteration 59 RMS(Cart)= 0.00002210 RMS(Int)= 0.01396078 - Iteration 60 RMS(Cart)= 0.00002206 RMS(Int)= 0.01395009 - Iteration 61 RMS(Cart)= 0.00002201 RMS(Int)= 0.01393942 - Iteration 62 RMS(Cart)= 0.00002197 RMS(Int)= 0.01392878 - Iteration 63 RMS(Cart)= 0.00002193 RMS(Int)= 0.01391815 - Iteration 64 RMS(Cart)= 0.00002189 RMS(Int)= 0.01390755 - Iteration 65 RMS(Cart)= 0.00002184 RMS(Int)= 0.01389696 - Iteration 66 RMS(Cart)= 0.00002180 RMS(Int)= 0.01388640 - Iteration 67 RMS(Cart)= 0.00002176 RMS(Int)= 0.01387586 - Iteration 68 RMS(Cart)= 0.00002172 RMS(Int)= 0.01386534 - Iteration 69 RMS(Cart)= 0.00002168 RMS(Int)= 0.01385484 - Iteration 70 RMS(Cart)= 0.00002163 RMS(Int)= 0.01384435 - Iteration 71 RMS(Cart)= 0.00002159 RMS(Int)= 0.01383389 - Iteration 72 RMS(Cart)= 0.00002155 RMS(Int)= 0.01382345 - Iteration 73 RMS(Cart)= 0.00002151 RMS(Int)= 0.01381303 - Iteration 74 RMS(Cart)= 0.00002147 RMS(Int)= 0.01380263 - Iteration 75 RMS(Cart)= 0.00002143 RMS(Int)= 0.01379225 - Iteration 76 RMS(Cart)= 0.00002139 RMS(Int)= 0.01378189 - Iteration 77 RMS(Cart)= 0.00002135 RMS(Int)= 0.01377155 - Iteration 78 RMS(Cart)= 0.00002131 RMS(Int)= 0.01376123 - Iteration 79 RMS(Cart)= 0.00002127 RMS(Int)= 0.01375093 - Iteration 80 RMS(Cart)= 0.00002123 RMS(Int)= 0.01374065 - Iteration 81 RMS(Cart)= 0.00002119 RMS(Int)= 0.01373038 - Iteration 82 RMS(Cart)= 0.00002115 RMS(Int)= 0.01372014 - Iteration 83 RMS(Cart)= 0.00002111 RMS(Int)= 0.01370992 - Iteration 84 RMS(Cart)= 0.00002107 RMS(Int)= 0.01369971 - Iteration 85 RMS(Cart)= 0.00002103 RMS(Int)= 0.01368953 - Iteration 86 RMS(Cart)= 0.00002099 RMS(Int)= 0.01367937 - Iteration 87 RMS(Cart)= 0.00002095 RMS(Int)= 0.01366922 - Iteration 88 RMS(Cart)= 0.00002091 RMS(Int)= 0.01365909 - Iteration 89 RMS(Cart)= 0.00002087 RMS(Int)= 0.01364899 - Iteration 90 RMS(Cart)= 0.00002083 RMS(Int)= 0.01363890 - Iteration 91 RMS(Cart)= 0.00002079 RMS(Int)= 0.01362883 - Iteration 92 RMS(Cart)= 0.00002075 RMS(Int)= 0.01361878 - Iteration 93 RMS(Cart)= 0.00002071 RMS(Int)= 0.01360875 - Iteration 94 RMS(Cart)= 0.00002067 RMS(Int)= 0.01359873 - Iteration 95 RMS(Cart)= 0.00002064 RMS(Int)= 0.01358874 - Iteration 96 RMS(Cart)= 0.00002060 RMS(Int)= 0.01357877 - Iteration 97 RMS(Cart)= 0.00002056 RMS(Int)= 0.01356881 - Iteration 98 RMS(Cart)= 0.00002052 RMS(Int)= 0.01355887 - Iteration 99 RMS(Cart)= 0.00002048 RMS(Int)= 0.01354895 - Iteration100 RMS(Cart)= 0.00002045 RMS(Int)= 0.01353905 - New curvilinear step not converged. - ITry= 9 IFail=1 DXMaxC= 1.54D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00167018 RMS(Int)= 0.00730971 - Iteration 2 RMS(Cart)= 0.00000538 RMS(Int)= 0.00730709 - Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00730448 - Iteration 4 RMS(Cart)= 0.00000537 RMS(Int)= 0.00730187 - Iteration 5 RMS(Cart)= 0.00000537 RMS(Int)= 0.00729926 - Iteration 6 RMS(Cart)= 0.00000537 RMS(Int)= 0.00729666 - Iteration 7 RMS(Cart)= 0.00000536 RMS(Int)= 0.00729405 - Iteration 8 RMS(Cart)= 0.00000536 RMS(Int)= 0.00729145 - Iteration 9 RMS(Cart)= 0.00000535 RMS(Int)= 0.00728885 - Iteration 10 RMS(Cart)= 0.00000535 RMS(Int)= 0.00728625 - Iteration 11 RMS(Cart)= 0.00000534 RMS(Int)= 0.00728366 - Iteration 12 RMS(Cart)= 0.00000534 RMS(Int)= 0.00728107 - Iteration 13 RMS(Cart)= 0.00000533 RMS(Int)= 0.00727848 - Iteration 14 RMS(Cart)= 0.00000533 RMS(Int)= 0.00727589 - Iteration 15 RMS(Cart)= 0.00000533 RMS(Int)= 0.00727330 - Iteration 16 RMS(Cart)= 0.00000532 RMS(Int)= 0.00727072 - Iteration 17 RMS(Cart)= 0.00000532 RMS(Int)= 0.00726814 - Iteration 18 RMS(Cart)= 0.00000531 RMS(Int)= 0.00726556 - Iteration 19 RMS(Cart)= 0.00000531 RMS(Int)= 0.00726298 - Iteration 20 RMS(Cart)= 0.00000530 RMS(Int)= 0.00726040 - Iteration 21 RMS(Cart)= 0.00000530 RMS(Int)= 0.00725783 - Iteration 22 RMS(Cart)= 0.00000529 RMS(Int)= 0.00725526 - Iteration 23 RMS(Cart)= 0.00000529 RMS(Int)= 0.00725269 - Iteration 24 RMS(Cart)= 0.00000529 RMS(Int)= 0.00725012 - Iteration 25 RMS(Cart)= 0.00000528 RMS(Int)= 0.00724756 - Iteration 26 RMS(Cart)= 0.00000528 RMS(Int)= 0.00724500 - Iteration 27 RMS(Cart)= 0.00000527 RMS(Int)= 0.00724243 - Iteration 28 RMS(Cart)= 0.00000527 RMS(Int)= 0.00723988 - Iteration 29 RMS(Cart)= 0.00000526 RMS(Int)= 0.00723732 - Iteration 30 RMS(Cart)= 0.00000526 RMS(Int)= 0.00723477 - Iteration 31 RMS(Cart)= 0.00000526 RMS(Int)= 0.00723221 - Iteration 32 RMS(Cart)= 0.00000525 RMS(Int)= 0.00722966 - Iteration 33 RMS(Cart)= 0.00000525 RMS(Int)= 0.00722712 - Iteration 34 RMS(Cart)= 0.00000524 RMS(Int)= 0.00722457 - Iteration 35 RMS(Cart)= 0.00000524 RMS(Int)= 0.00722203 - Iteration 36 RMS(Cart)= 0.00000523 RMS(Int)= 0.00721949 - Iteration 37 RMS(Cart)= 0.00000523 RMS(Int)= 0.00721695 - Iteration 38 RMS(Cart)= 0.00000522 RMS(Int)= 0.00721441 - Iteration 39 RMS(Cart)= 0.00000522 RMS(Int)= 0.00721187 - Iteration 40 RMS(Cart)= 0.00000522 RMS(Int)= 0.00720934 - Iteration 41 RMS(Cart)= 0.00000521 RMS(Int)= 0.00720681 - Iteration 42 RMS(Cart)= 0.00000521 RMS(Int)= 0.00720428 - Iteration 43 RMS(Cart)= 0.00000520 RMS(Int)= 0.00720175 - Iteration 44 RMS(Cart)= 0.00000520 RMS(Int)= 0.00719923 - Iteration 45 RMS(Cart)= 0.00000519 RMS(Int)= 0.00719671 - Iteration 46 RMS(Cart)= 0.00000519 RMS(Int)= 0.00719419 - Iteration 47 RMS(Cart)= 0.00000519 RMS(Int)= 0.00719167 - Iteration 48 RMS(Cart)= 0.00000518 RMS(Int)= 0.00718915 - Iteration 49 RMS(Cart)= 0.00000518 RMS(Int)= 0.00718664 - Iteration 50 RMS(Cart)= 0.00000517 RMS(Int)= 0.00718413 - Iteration 51 RMS(Cart)= 0.00000517 RMS(Int)= 0.00718161 - Iteration 52 RMS(Cart)= 0.00000517 RMS(Int)= 0.00717911 - Iteration 53 RMS(Cart)= 0.00000516 RMS(Int)= 0.00717660 - Iteration 54 RMS(Cart)= 0.00000516 RMS(Int)= 0.00717410 - Iteration 55 RMS(Cart)= 0.00000515 RMS(Int)= 0.00717159 - Iteration 56 RMS(Cart)= 0.00000515 RMS(Int)= 0.00716909 - Iteration 57 RMS(Cart)= 0.00000514 RMS(Int)= 0.00716660 - Iteration 58 RMS(Cart)= 0.00000514 RMS(Int)= 0.00716410 - Iteration 59 RMS(Cart)= 0.00000514 RMS(Int)= 0.00716161 - Iteration 60 RMS(Cart)= 0.00000513 RMS(Int)= 0.00715912 - Iteration 61 RMS(Cart)= 0.00000513 RMS(Int)= 0.00715663 - Iteration 62 RMS(Cart)= 0.00000512 RMS(Int)= 0.00715414 - Iteration 63 RMS(Cart)= 0.00000512 RMS(Int)= 0.00715165 - Iteration 64 RMS(Cart)= 0.00000512 RMS(Int)= 0.00714917 - Iteration 65 RMS(Cart)= 0.00000511 RMS(Int)= 0.00714669 - Iteration 66 RMS(Cart)= 0.00000511 RMS(Int)= 0.00714421 - Iteration 67 RMS(Cart)= 0.00000510 RMS(Int)= 0.00714173 - Iteration 68 RMS(Cart)= 0.00000510 RMS(Int)= 0.00713925 - Iteration 69 RMS(Cart)= 0.00000509 RMS(Int)= 0.00713678 - Iteration 70 RMS(Cart)= 0.00000509 RMS(Int)= 0.00713431 - Iteration 71 RMS(Cart)= 0.00000509 RMS(Int)= 0.00713184 - Iteration 72 RMS(Cart)= 0.00000508 RMS(Int)= 0.00712937 - Iteration 73 RMS(Cart)= 0.00000508 RMS(Int)= 0.00712691 - Iteration 74 RMS(Cart)= 0.00000507 RMS(Int)= 0.00712444 - Iteration 75 RMS(Cart)= 0.00000507 RMS(Int)= 0.00712198 - Iteration 76 RMS(Cart)= 0.00000507 RMS(Int)= 0.00711952 - Iteration 77 RMS(Cart)= 0.00000506 RMS(Int)= 0.00711706 - Iteration 78 RMS(Cart)= 0.00000506 RMS(Int)= 0.00711461 - Iteration 79 RMS(Cart)= 0.00000505 RMS(Int)= 0.00711216 - Iteration 80 RMS(Cart)= 0.00000505 RMS(Int)= 0.00710970 - Iteration 81 RMS(Cart)= 0.00000505 RMS(Int)= 0.00710725 - Iteration 82 RMS(Cart)= 0.00000504 RMS(Int)= 0.00710481 - Iteration 83 RMS(Cart)= 0.00000504 RMS(Int)= 0.00710236 - Iteration 84 RMS(Cart)= 0.00000503 RMS(Int)= 0.00709992 - Iteration 85 RMS(Cart)= 0.00000503 RMS(Int)= 0.00709748 - Iteration 86 RMS(Cart)= 0.00000503 RMS(Int)= 0.00709504 - Iteration 87 RMS(Cart)= 0.00000502 RMS(Int)= 0.00709260 - Iteration 88 RMS(Cart)= 0.00000502 RMS(Int)= 0.00709016 - Iteration 89 RMS(Cart)= 0.00000501 RMS(Int)= 0.00708773 - Iteration 90 RMS(Cart)= 0.00000501 RMS(Int)= 0.00708530 - Iteration 91 RMS(Cart)= 0.00000500 RMS(Int)= 0.00708287 - Iteration 92 RMS(Cart)= 0.00000500 RMS(Int)= 0.00708044 - Iteration 93 RMS(Cart)= 0.00000500 RMS(Int)= 0.00707801 - Iteration 94 RMS(Cart)= 0.00000499 RMS(Int)= 0.00707559 - Iteration 95 RMS(Cart)= 0.00000499 RMS(Int)= 0.00707317 - Iteration 96 RMS(Cart)= 0.00000499 RMS(Int)= 0.00707075 - Iteration 97 RMS(Cart)= 0.00000498 RMS(Int)= 0.00706833 - Iteration 98 RMS(Cart)= 0.00000498 RMS(Int)= 0.00706591 - Iteration 99 RMS(Cart)= 0.00000497 RMS(Int)= 0.00706350 - Iteration100 RMS(Cart)= 0.00000497 RMS(Int)= 0.00706108 - New curvilinear step not converged. - ITry=10 IFail=1 DXMaxC= 6.05D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - RedQX1 iteration 1 Try 1 RMS(Cart)= 0.03340351 RMS(Int)= 0.68927504 XScale= 0.11797810 - RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00668070 RMS(Int)= 0.07796437 XScale= 24.44876632 - RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00668136 RMS(Int)= 0.07816991 XScale= 3.13389264 - RedQX1 iteration 2 Try 3 RMS(Cart)= 0.00668166 RMS(Int)= 0.69122996 XScale= 0.11776235 - RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00614713 RMS(Int)= 0.69098796 XScale= 0.11780873 - RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00122943 RMS(Int)= 0.65696615 XScale= 0.12401231 - RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00024589 RMS(Int)= 0.08258631 XScale= 2.12988287 - RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00024585 RMS(Int)= 0.10217998 XScale= 1.12188540 - RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00024576 RMS(Int)= 0.34716423 XScale= 0.23796788 - RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00024497 RMS(Int)= 0.34503632 XScale= 0.23949648 - RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00004899 RMS(Int)= 0.11317476 XScale= 0.92690934 - RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000980 RMS(Int)= 0.10397911 XScale= 1.08303043 - RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000980 RMS(Int)= 0.10594768 XScale= 1.04420667 - RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00000980 RMS(Int)= 0.10810671 XScale= 1.00542084 - RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00000980 RMS(Int)= 0.11048051 XScale= 0.96668094 - RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000980 RMS(Int)= 0.11048004 XScale= 0.96668839 - RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.10856274 XScale= 0.99768087 - RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.10819720 XScale= 1.00387313 - RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.10828803 XScale= 1.00232548 - RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.10837921 XScale= 1.00077791 - RedQX1 iteration 11 Try 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.10847074 XScale= 0.99923041 - RedQX1 iteration 11 Try 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.10856261 XScale= 0.99768298 - RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.10856261 XScale= 0.99768300 - RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.10848908 XScale= 0.99892094 - RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.10847441 XScale= 0.99916852 - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47235 0.00031 0.00000 0.00164 0.00015 2.47250 - R2 1.83761 -0.00005 0.00000 -0.00019 -0.00001 1.83760 - R3 5.00230 0.00034 0.00000 0.19830 0.01670 5.01899 - R4 2.87521 0.00151 0.00000 0.00673 0.00061 2.87581 - R5 2.05976 0.00014 0.00000 0.00007 0.00023 2.06000 - R6 2.05906 -0.00009 0.00000 -0.00095 0.00012 2.05918 - R7 2.05970 -0.00005 0.00000 -0.00001 0.00028 2.05998 - R8 2.05851 0.00012 0.00000 0.00203 0.00040 2.05891 - R9 2.05931 0.00008 0.00000 0.00082 0.00027 2.05958 - R10 2.05729 0.00038 0.00000 0.00150 0.00028 2.05757 - A1 1.84514 -0.00024 0.00000 0.00366 0.00031 1.84544 - A2 1.29867 0.00031 0.00000 -0.03075 -0.00254 1.29614 - A3 3.13345 -0.00025 0.00000 0.09675 0.00801 3.14146 - A4 1.94587 0.00038 0.00000 -0.00364 -0.00037 1.94550 - A5 1.93634 -0.00008 0.00000 -0.00088 -0.00016 1.93618 - A6 1.94136 -0.00026 0.00000 0.00119 0.00014 1.94150 - A7 1.88183 -0.00011 0.00000 0.00124 0.00020 1.88203 - A8 1.87717 -0.00003 0.00000 0.00014 0.00002 1.87719 - A9 1.87832 0.00011 0.00000 0.00217 0.00020 1.87851 - A10 1.94882 -0.00086 0.00000 -0.01603 -0.00129 1.94753 - A11 1.93961 -0.00024 0.00000 0.00110 -0.00000 1.93961 - A12 1.92368 0.00238 0.00000 0.03842 0.00314 1.92683 - A13 1.88717 0.00007 0.00000 -0.01150 -0.00094 1.88623 - A14 1.87877 -0.00085 0.00000 -0.01520 -0.00124 1.87754 - A15 1.88339 -0.00055 0.00000 0.00243 0.00026 1.88365 - A16 1.95557 -0.00001 0.00000 -0.19066 -0.01590 1.93967 - D1 1.84567 0.00006 0.00000 -0.07931 -0.37250 1.47317 - D2 -2.45858 -0.00018 0.00000 0.16514 0.01358 -2.44500 - D3 -0.61071 -0.00006 0.00000 0.05995 -0.36108 -0.97179 - D4 1.01557 -0.00012 0.00000 -0.02084 -0.00173 1.01384 - D5 -1.09318 0.00054 0.00000 0.00409 0.00036 -1.09283 - D6 3.10287 -0.00017 0.00000 -0.02476 -0.00203 3.10083 - D7 -1.08215 -0.00018 0.00000 -0.01938 -0.00162 -1.08377 - D8 3.09228 0.00048 0.00000 0.00556 0.00046 3.09275 - D9 1.00515 -0.00023 0.00000 -0.02329 -0.00193 1.00322 - D10 3.11078 -0.00009 0.00000 -0.02232 -0.00186 3.10892 - D11 1.00203 0.00058 0.00000 0.00262 0.00023 1.00225 - D12 -1.08511 -0.00014 0.00000 -0.02623 -0.00216 -1.08727 - D13 -1.16180 0.00020 0.00000 -0.20652 -0.01706 -1.17886 - D14 0.96748 0.00005 0.00000 -0.21253 -0.01753 0.94995 - D15 3.00048 -0.00059 0.00000 -0.23263 -0.01913 2.98134 - Item Value Threshold Converged? - Maximum Force 0.002375 0.000450 NO - RMS Force 0.000543 0.000300 NO - Maximum Displacement 0.038510 0.001800 NO - RMS Displacement 0.013885 0.001200 NO - Predicted change in Energy= 1.621713D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:49:03 2019, MaxMem= 671088640 cpu: 6.5 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.361768 -0.355457 -0.675944 - 2 8 0 1.996077 -0.140304 0.447997 - 3 6 0 -2.072051 0.129800 -0.383044 - 4 6 0 -1.407402 -0.197391 0.946281 - 5 1 0 -2.963982 -0.476173 -0.542988 - 6 1 0 -1.391246 -0.052634 -1.214072 - 7 1 0 -2.373460 1.176483 -0.426814 - 8 1 0 -1.133326 -1.250013 1.009024 - 9 1 0 -2.068197 0.030370 1.782538 - 10 1 0 2.042370 -0.627509 -1.314975 - 11 1 0 -0.497170 0.387255 1.069544 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308390 0.000000 - 3 C 3.480284 4.160920 0.000000 - 4 C 3.213239 3.440235 1.521814 0.000000 - 5 H 4.329476 5.069226 1.090104 2.172230 0.000000 - 6 H 2.821413 3.774138 1.089671 2.165258 1.761600 - 7 H 4.044852 4.646727 1.090095 2.169375 1.758830 - 8 H 3.140835 3.367399 2.173233 1.089526 2.521680 - 9 H 4.237648 4.281174 2.167867 1.089885 2.543048 - 10 H 0.972415 1.829640 4.286078 4.147193 5.067783 - 11 H 2.655937 2.623151 2.157903 1.088818 3.070982 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759331 0.000000 - 8 H 2.538187 3.080169 0.000000 - 9 H 3.073243 2.507588 1.763997 0.000000 - 10 H 3.482870 4.852089 3.984160 5.188848 0.000000 - 11 H 2.491541 2.526347 1.757556 1.761775 3.628352 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 7.62D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.493557 0.615142 0.116872 - 2 8 0 -2.022202 -0.546400 -0.171640 - 3 6 0 1.978819 0.594681 -0.116716 - 4 6 0 1.396283 -0.789706 0.128323 - 5 1 0 2.809284 0.803228 0.557941 - 6 1 0 1.224655 1.366668 0.033802 - 7 1 0 2.351425 0.691488 -1.136569 - 8 1 0 1.051882 -0.903551 1.155696 - 9 1 0 2.134254 -1.567081 -0.069003 - 10 1 0 -2.239286 1.193151 0.352213 - 11 1 0 0.543246 -0.963687 -0.525576 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.1856976 2.5138235 2.2180997 - Leave Link 202 at Thu May 23 13:49:03 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 120.0575747189 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:49:03 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.11D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:49:03 2019, MaxMem= 671088640 cpu: 4.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:49:03 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999999 0.001312 0.000657 0.000618 Ang= 0.18 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652929669446 - Leave Link 401 at Thu May 23 13:49:04 2019, MaxMem= 671088640 cpu: 15.6 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.711357390770 - DIIS: error= 1.03D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711357390770 IErMin= 1 ErrMin= 1.03D-03 - ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-04 BMatP= 4.52D-04 - IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.006 Goal= None Shift= 0.000 - Gap= 0.983 Goal= None Shift= 0.000 - GapD= 0.983 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.75D-05 MaxDP=9.91D-04 OVMax= 3.27D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711490508909 Delta-E= -0.000133118139 Rises=F Damp=F - DIIS: error= 1.39D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711490508909 IErMin= 2 ErrMin= 1.39D-04 - ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-06 BMatP= 4.52D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 - Coeff-Com: -0.120D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.120D+00 0.112D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.98D-06 MaxDP=2.76D-04 DE=-1.33D-04 OVMax= 8.64D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -230.711512068186 Delta-E= -0.000021559277 Rises=F Damp=F - DIIS: error= 5.34D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711512068186 IErMin= 1 ErrMin= 5.34D-05 - ErrMax= 5.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 2.07D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.98D-06 MaxDP=2.76D-04 DE=-2.16D-05 OVMax= 4.79D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -230.711511963769 Delta-E= 0.000000104417 Rises=F Damp=F - DIIS: error= 8.06D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.711512068186 IErMin= 1 ErrMin= 5.34D-05 - ErrMax= 8.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-06 BMatP= 2.07D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.567D+00 0.433D+00 - Coeff: 0.567D+00 0.433D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.88D-06 MaxDP=8.37D-05 DE= 1.04D-07 OVMax= 3.33D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.711512483391 Delta-E= -0.000000519621 Rises=F Damp=F - DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711512483391 IErMin= 3 ErrMin= 1.04D-05 - ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-08 BMatP= 2.07D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.413D-01 0.943D-01 0.947D+00 - Coeff: -0.413D-01 0.943D-01 0.947D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.08D-07 MaxDP=1.44D-05 DE=-5.20D-07 OVMax= 4.92D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -230.711512497216 Delta-E= -0.000000013826 Rises=F Damp=F - DIIS: error= 2.76D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711512497216 IErMin= 4 ErrMin= 2.76D-06 - ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-09 BMatP= 6.40D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.298D-01 0.231D-01 0.345D+00 0.662D+00 - Coeff: -0.298D-01 0.231D-01 0.345D+00 0.662D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.36D-07 MaxDP=4.39D-06 DE=-1.38D-08 OVMax= 2.66D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -230.711512498804 Delta-E= -0.000000001588 Rises=F Damp=F - DIIS: error= 1.64D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711512498804 IErMin= 5 ErrMin= 1.64D-06 - ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-10 BMatP= 4.25D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.478D-02-0.146D-01-0.140D+00 0.676D-01 0.108D+01 - Coeff: 0.478D-02-0.146D-01-0.140D+00 0.676D-01 0.108D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.37D-07 MaxDP=6.81D-06 DE=-1.59D-09 OVMax= 4.20D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -230.711512499797 Delta-E= -0.000000000993 Rises=F Damp=F - DIIS: error= 1.38D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711512499797 IErMin= 6 ErrMin= 1.38D-06 - ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 5.78D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.385D-03 0.459D-02 0.294D-01-0.851D-01-0.452D+00 0.150D+01 - Coeff: 0.385D-03 0.459D-02 0.294D-01-0.851D-01-0.452D+00 0.150D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.37D-07 MaxDP=7.69D-06 DE=-9.93D-10 OVMax= 4.73D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.711512500625 Delta-E= -0.000000000828 Rises=F Damp=F - DIIS: error= 1.11D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711512500625 IErMin= 7 ErrMin= 1.11D-06 - ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 2.43D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.391D-02 0.144D-01 0.133D+00-0.829D-01-0.109D+01 0.366D+00 - Coeff-Com: 0.167D+01 - Coeff: -0.391D-02 0.144D-01 0.133D+00-0.829D-01-0.109D+01 0.366D+00 - Coeff: 0.167D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.39D-07 MaxDP=1.35D-05 DE=-8.28D-10 OVMax= 8.25D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.711512501655 Delta-E= -0.000000001030 Rises=F Damp=F - DIIS: error= 6.40D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711512501655 IErMin= 8 ErrMin= 6.40D-07 - ErrMax= 6.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-11 BMatP= 1.64D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.217D-03-0.395D-02-0.228D-01 0.622D-01 0.338D+00-0.999D+00 - Coeff-Com: -0.113D+00 0.174D+01 - Coeff: -0.217D-03-0.395D-02-0.228D-01 0.622D-01 0.338D+00-0.999D+00 - Coeff: -0.113D+00 0.174D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.33D-07 MaxDP=1.32D-05 DE=-1.03D-09 OVMax= 8.07D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.711512502160 Delta-E= -0.000000000505 Rises=F Damp=F - DIIS: error= 1.96D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711512502160 IErMin= 9 ErrMin= 1.96D-07 - ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 6.31D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.111D-02-0.453D-02-0.404D-01 0.295D-01 0.350D+00-0.211D+00 - Coeff-Com: -0.559D+00 0.226D+00 0.121D+01 - Coeff: 0.111D-02-0.453D-02-0.404D-01 0.295D-01 0.350D+00-0.211D+00 - Coeff: -0.559D+00 0.226D+00 0.121D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.04D-07 MaxDP=5.87D-06 DE=-5.05D-10 OVMax= 3.58D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711512502224 Delta-E= -0.000000000065 Rises=F Damp=F - DIIS: error= 4.54D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711512502224 IErMin=10 ErrMin= 4.54D-08 - ErrMax= 4.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-13 BMatP= 1.05D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.496D-04 0.312D-03 0.167D-02-0.634D-02-0.290D-01 0.119D+00 - Coeff-Com: 0.748D-02-0.224D+00 0.278D-01 0.110D+01 - Coeff: 0.496D-04 0.312D-03 0.167D-02-0.634D-02-0.290D-01 0.119D+00 - Coeff: 0.748D-02-0.224D+00 0.278D-01 0.110D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.26D-08 MaxDP=6.90D-07 DE=-6.48D-11 OVMax= 4.16D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711512502226 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 1.64D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711512502226 IErMin=11 ErrMin= 1.64D-08 - ErrMax= 1.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 7.90D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.903D-04 0.494D-03 0.435D-02-0.441D-02-0.415D-01 0.457D-01 - Coeff-Com: 0.615D-01-0.733D-01-0.123D+00 0.262D+00 0.869D+00 - Coeff: -0.903D-04 0.494D-03 0.435D-02-0.441D-02-0.415D-01 0.457D-01 - Coeff: 0.615D-01-0.733D-01-0.123D+00 0.262D+00 0.869D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.95D-09 MaxDP=9.74D-08 DE=-1.93D-12 OVMax= 5.63D-07 - - SCF Done: E(UM062X) = -230.711512502 A.U. after 13 cycles - NFock= 13 Conv=0.20D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295048990450D+02 PE=-7.812445193937D+02 EE= 2.009705331276D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 13:49:40 2019, MaxMem= 671088640 cpu: 514.0 elap: 35.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 1.95D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711360 working-precision words and 3249 shell-pairs - IPart= 0 NShTot= 3249 NBatch= 61 AvBLen= 53.3 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462097 working-precision words and 3372 shell-pairs - PRISM was handed 33462097 working-precision words and 3372 shell-pairs - PRISM was handed 33462097 working-precision words and 3372 shell-pairs - PRISM was handed 33462097 working-precision words and 3372 shell-pairs - PRISM was handed 33462097 working-precision words and 3372 shell-pairs - PRISM was handed 33462097 working-precision words and 3372 shell-pairs - PRISM was handed 33462097 working-precision words and 3372 shell-pairs - PRISM was handed 33462097 working-precision words and 3372 shell-pairs - PRISM was handed 33462097 working-precision words and 3372 shell-pairs - PRISM was handed 33462097 working-precision words and 3372 shell-pairs - PRISM was handed 33462097 working-precision words and 3372 shell-pairs - PRISM was handed 33462097 working-precision words and 3372 shell-pairs - PRISM was handed 33462097 working-precision words and 3372 shell-pairs - PRISM was handed 33462097 working-precision words and 3372 shell-pairs - PRISM was handed 33462097 working-precision words and 3372 shell-pairs - PRISM was handed 33462097 working-precision words and 3372 shell-pairs - PRISM was handed 33462097 working-precision words and 3372 shell-pairs - PRISM was handed 33462097 working-precision words and 3372 shell-pairs - PRISM was handed 33462097 working-precision words and 3372 shell-pairs - PRISM was handed 33462097 working-precision words and 3372 shell-pairs - IPart= 0 NShTot= 206 NBatch= 61 AvBLen= 3.4 - IPart= 10 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 1 NShTot= 202 NBatch= 58 AvBLen= 3.5 - IPart= 3 NShTot= 188 NBatch= 44 AvBLen= 4.3 - IPart= 16 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 4 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 19 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 2 NShTot= 194 NBatch= 50 AvBLen= 3.9 - IPart= 13 NShTot= 159 NBatch= 24 AvBLen= 6.6 - IPart= 15 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 9 NShTot= 166 NBatch= 27 AvBLen= 6.1 - IPart= 8 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 12 NShTot= 159 NBatch= 24 AvBLen= 6.6 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 7 NShTot= 170 NBatch= 28 AvBLen= 6.1 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476275 working-precision words and 3111 shell-pairs - PRISM was handed 33476275 working-precision words and 3111 shell-pairs - PRISM was handed 33476275 working-precision words and 3111 shell-pairs - PRISM was handed 33476275 working-precision words and 3111 shell-pairs - PRISM was handed 33476275 working-precision words and 3111 shell-pairs - PRISM was handed 33476275 working-precision words and 3111 shell-pairs - PRISM was handed 33476275 working-precision words and 3111 shell-pairs - PRISM was handed 33476275 working-precision words and 3111 shell-pairs - PRISM was handed 33476275 working-precision words and 3111 shell-pairs - PRISM was handed 33476275 working-precision words and 3111 shell-pairs - PRISM was handed 33476275 working-precision words and 3111 shell-pairs - PRISM was handed 33476275 working-precision words and 3111 shell-pairs - PRISM was handed 33476275 working-precision words and 3111 shell-pairs - PRISM was handed 33476275 working-precision words and 3111 shell-pairs - PRISM was handed 33476275 working-precision words and 3111 shell-pairs - PRISM was handed 33476275 working-precision words and 3111 shell-pairs - PRISM was handed 33476275 working-precision words and 3111 shell-pairs - PRISM was handed 33476275 working-precision words and 3111 shell-pairs - PRISM was handed 33476275 working-precision words and 3111 shell-pairs - PRISM was handed 33476275 working-precision words and 3111 shell-pairs - IPart= 1 NShTot= 2013 NBatch= 183 AvBLen= 11.0 - IPart= 0 NShTot= 2112 NBatch= 192 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 19 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 16 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 2 NShTot= 1958 NBatch= 178 AvBLen= 11.0 - IPart= 3 NShTot= 1881 NBatch= 171 AvBLen= 11.0 - IPart= 4 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 11 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 12 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 5 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 14 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 15 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 9 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 13 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -5.072855071747D-01 Y= 7.310875525033D-01 Z= 2.410910051703D-01 - I= 1 X= 3.280722407230D+00 Y= 7.444971404923D+00 Z= 1.480886723515D+00 - I= 2 X= -6.862319299974D+00 Y= -9.697545274490D+00 Z= -2.547339156470D+00 - I= 3 X= 2.757605253176D+00 Y= 1.907797225241D+00 Z= -3.959186487921D-01 - I= 4 X= 2.090184143215D+00 Y= -2.557201636391D+00 Z= 5.708781805100D-01 - I= 5 X= 2.306943086802D+00 Y= 8.212818881128D-01 Z= 1.576154282562D+00 - I= 6 X= -1.347000475209D+00 Y= 2.395764654282D+00 Z= 3.220465983947D-01 - I= 7 X= 1.254812332463D+00 Y= 5.603058099084D-01 Z= -2.575666358504D+00 - I= 8 X= -7.023276073111D-01 Y= -6.918461861537D-01 Z= 2.749928828305D+00 - I= 9 X= 1.922927530097D+00 Y= -2.308517947238D+00 Z= -4.831030956501D-01 - I= 10 X= -2.856644213287D+00 Y= 3.006527811616D+00 Z= 1.035033655506D+00 - I= 11 X= -1.844903157201D+00 Y= -8.815377498093D-01 Z= -1.732901009375D+00 - Leave Link 701 at Thu May 23 13:49:40 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:49:40 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670733951 working-precision words and 3249 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5279625 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472233 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472233 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472233 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472233 working-precision words and 3249 shell-pairs - PrismC was handed 33472233 working-precision words and 3249 shell-pairs - PrismC was handed 33472233 working-precision words and 3249 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472233 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472233 working-precision words and 3249 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472233 working-precision words and 3249 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472233 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472233 working-precision words and 3249 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472233 working-precision words and 3249 shell-pairs - PrismC was handed 33472233 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472233 working-precision words and 3249 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472233 working-precision words and 3249 shell-pairs - PrismC was handed 33472233 working-precision words and 3249 shell-pairs - PrismC was handed 33472233 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472233 working-precision words and 3249 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472233 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472233 working-precision words and 3249 shell-pairs - IPart= 4 NShTot= 203705 NShNF= 203705 NShFF= 0 MinMC= 7 - NShCPU= 203705 NBCPU= 4585 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 204517 NShNF= 204517 NShFF= 0 MinMC= 7 - NShCPU= 204517 NBCPU= 4867 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 219796 NShNF= 219796 NShFF= 0 MinMC= 7 - NShCPU= 219796 NBCPU= 4782 AvBCPU= 46.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 195177 NShNF= 195177 NShFF= 0 MinMC= 7 - NShCPU= 195177 NBCPU= 4878 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 206715 NShNF= 206715 NShFF= 0 MinMC= 7 - NShCPU= 206715 NBCPU= 4788 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 195110 NShNF= 195110 NShFF= 0 MinMC= 7 - NShCPU= 195110 NBCPU= 4608 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 207781 NShNF= 207781 NShFF= 0 MinMC= 7 - NShCPU= 207781 NBCPU= 5119 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 211662 NShNF= 211662 NShFF= 0 MinMC= 7 - NShCPU= 211662 NBCPU= 4741 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 212632 NShNF= 212632 NShFF= 0 MinMC= 7 - NShCPU= 212632 NBCPU= 4903 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 194658 NShNF= 194658 NShFF= 0 MinMC= 7 - NShCPU= 194658 NBCPU= 4586 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 202783 NShNF= 202783 NShFF= 0 MinMC= 7 - NShCPU= 202783 NBCPU= 4763 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 214970 NShNF= 214970 NShFF= 0 MinMC= 7 - NShCPU= 214970 NBCPU= 4862 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 215992 NShNF= 215992 NShFF= 0 MinMC= 7 - NShCPU= 215992 NBCPU= 4850 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 217509 NShNF= 217509 NShFF= 0 MinMC= 7 - NShCPU= 217509 NBCPU= 4891 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 230597 NShNF= 230597 NShFF= 0 MinMC= 7 - NShCPU= 230597 NBCPU= 6175 AvBCPU= 37.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 208714 NShNF= 208714 NShFF= 0 MinMC= 7 - NShCPU= 208714 NBCPU= 4519 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 196084 NShNF= 196084 NShFF= 0 MinMC= 7 - NShCPU= 196084 NBCPU= 4867 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 199049 NShNF= 199049 NShFF= 0 MinMC= 7 - NShCPU= 199049 NBCPU= 4911 AvBCPU= 40.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 228214 NShNF= 228214 NShFF= 0 MinMC= 7 - NShCPU= 228214 NBCPU= 4968 AvBCPU= 45.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 198154 NShNF= 198154 NShFF= 0 MinMC= 7 - NShCPU= 198154 NBCPU= 4627 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5684225 LenVP= 33472234 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 10 10276 of 11884 points in 13 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10944 of 12894 points in 13 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11449 of 13302 points in 13 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10759 of 11356 points in 9 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 12848 of 14926 points in 14 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9889 of 10732 points in 11 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10620 of 11076 points in 9 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9596 of 9988 points in 8 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 11821 of 12938 points in 12 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10556 of 11168 points in 9 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 12168 of 14180 points in 14 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 12570 of 13864 points in 14 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 9915 of 10662 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11631 of 12496 points in 10 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10478 of 11280 points in 12 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11961 of 12874 points in 12 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10608 of 11076 points in 9 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 11642 of 12888 points in 12 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 14325 of 15860 points in 14 batches and 90 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11235 of 11912 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -5.072855071747D-01 Y= 7.310875525033D-01 Z= 2.410910051703D-01 - I= 1 X= 2.040696167604D-06 Y= -2.609656059427D-04 Z= -5.839694469212D-05 - I= 2 X= 3.434967716638D-04 Y= 6.111904346717D-05 Z= 9.180827753852D-05 - I= 3 X= -1.072486758851D-03 Y= -1.125483080627D-03 Z= -8.948088403041D-04 - I= 4 X= 3.699735531466D-04 Y= 3.940748312159D-05 Z= 2.361146397136D-03 - I= 5 X= -1.078110588906D-04 Y= -1.594059650808D-04 Z= 1.254986922181D-04 - I= 6 X= -9.597506897796D-05 Y= 9.185919232646D-05 Z= -1.185992512036D-04 - I= 7 X= 2.071432243052D-04 Y= 9.112148582946D-05 Z= -6.666942255240D-05 - I= 8 X= 1.304182793558D-04 Y= -2.240104338150D-04 Z= -8.432682059301D-06 - I= 9 X= -4.271783059884D-05 Y= 1.359771764720D-04 Z= -6.861256975092D-04 - I= 10 X= -1.190344525037D-05 Y= 1.020174833153D-04 Z= -7.504602114161D-05 - I= 11 X= 2.778216379236D-04 Y= 1.248363221004D-03 Z= -6.703745074510D-04 - Leave Link 703 at Thu May 23 13:49:46 2019, MaxMem= 671088640 cpu: 108.7 elap: 5.5 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-5.07285507D-01 7.31087553D-01 2.41091005D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000002041 -0.000260966 -0.000058397 - 2 8 0.000343497 0.000061119 0.000091808 - 3 6 -0.001072487 -0.001125483 -0.000894809 - 4 6 0.000369974 0.000039407 0.002361146 - 5 1 -0.000107811 -0.000159406 0.000125499 - 6 1 -0.000095975 0.000091859 -0.000118599 - 7 1 0.000207143 0.000091121 -0.000066669 - 8 1 0.000130418 -0.000224010 -0.000008433 - 9 1 -0.000042718 0.000135977 -0.000686126 - 10 1 -0.000011903 0.000102017 -0.000075046 - 11 1 0.000277822 0.001248363 -0.000670375 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002361146 RMS 0.000601322 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000021898 -0.000050737 -0.000261656 - 2 8 0.000353018 0.000064712 0.000036677 - 3 6 -0.001217782 -0.000781011 -0.001060496 - 4 6 0.000547622 0.002325752 0.000066571 - 5 1 -0.000109753 0.000137626 -0.000147637 - 6 1 -0.000097431 -0.000113926 0.000096141 - 7 1 0.000207814 -0.000084219 0.000073325 - 8 1 0.000112267 -0.000011361 -0.000233512 - 9 1 -0.000083658 -0.000684871 0.000122624 - 10 1 -0.000009811 -0.000076929 0.000100831 - 11 1 0.000319612 -0.000725037 0.001207132 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002325752 RMS 0.000601322 - Final forces over variables, Energy=-2.30711513D+02: - 3.12577380D-04-5.39050200D-05 3.44202022D-04 1.50650904D-03 - 1.39051045D-04-8.76582409D-05-4.58889105D-05 1.22010226D-04 - 8.40845099D-05 3.78386921D-04-2.40928011D-04 3.11041198D-04 - -2.54630649D-04 3.79128472D-04-7.73088799D-05-2.63302274D-04 - -1.14295921D-04-3.38049534D-05 1.06276227D-04-8.61119701D-04 - -2.40841923D-04 2.37512328D-03 7.40080227D-05-8.52833390D-04 - -5.47352281D-04-6.25149642D-06 5.99471599D-05-1.84874207D-04 - -5.86573601D-05-1.22352403D-04 5.41686931D-04-1.71433796D-04 - -1.79784046D-04 4.84255289D-04-2.28865439D-04-8.77092393D-05 - 5.76330095D-04-1.36790632D-04 2.04769089D-04 4.70275263D-05 - -5.92054915D-04 - Leave Link 716 at Thu May 23 13:49:46 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001959192 RMS 0.000455268 - Search for a saddle point. - Step number 16 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 10 11 12 14 15 - 16 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00614 -0.00001 0.00100 0.00197 0.00389 - Eigenvalues --- 0.00707 0.01802 0.03286 0.04333 0.04506 - Eigenvalues --- 0.04551 0.09037 0.10385 0.11427 0.11894 - Eigenvalues --- 0.12253 0.16135 0.16700 0.29702 0.33712 - Eigenvalues --- 0.33915 0.34280 0.34899 0.35146 0.36574 - Eigenvalues --- 0.48323 0.52473 - Eigenvectors required to have negative eigenvalues: - D2 A3 D3 D1 D13 - 1 -0.54768 0.54191 -0.37747 0.32219 0.18961 - A16 D14 D15 R3 A2 - 1 -0.18545 0.17295 0.16651 0.13675 0.06925 - Eigenvalue 2 is -5.62D-06 should be greater than 0.000000 Eigenvector: - D1 D3 D2 A3 R3 - 1 0.72900 0.67938 -0.05747 -0.02797 -0.02538 - D13 D14 D15 A16 A1 - 1 0.02465 0.02403 0.02296 0.02247 -0.00488 - RFO step: Lambda0=4.405915441D-06 Lambda=-1.78402428D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.06157350 RMS(Int)= 0.00560037 - Iteration 2 RMS(Cart)= 0.00298029 RMS(Int)= 0.00053792 - Iteration 3 RMS(Cart)= 0.00001703 RMS(Int)= 0.00053769 - Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00053769 - ITry= 1 IFail=0 DXMaxC= 2.04D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47250 0.00021 0.00000 0.00038 0.00038 2.47288 - R2 1.83760 -0.00005 0.00000 -0.00002 -0.00002 1.83758 - R3 5.01899 0.00032 0.00000 0.04455 0.04455 5.06355 - R4 2.87581 0.00126 0.00000 0.00434 0.00434 2.88015 - R5 2.06000 0.00004 0.00000 -0.00025 -0.00025 2.05975 - R6 2.05918 -0.00011 0.00000 -0.00062 -0.00062 2.05856 - R7 2.05998 -0.00014 0.00000 -0.00038 -0.00038 2.05961 - R8 2.05891 0.00002 0.00000 0.00130 0.00130 2.06020 - R9 2.05958 0.00000 0.00000 0.00020 0.00020 2.05978 - R10 2.05757 0.00023 0.00000 0.00058 0.00058 2.05815 - A1 1.84544 -0.00035 0.00000 -0.01039 -0.00797 1.83748 - A2 1.29614 0.00033 0.00000 0.00345 0.00586 1.30200 - A3 3.14146 -0.00018 0.00000 -0.07129 -0.07139 3.07007 - A4 1.94550 0.00035 0.00000 -0.00174 -0.00174 1.94376 - A5 1.93618 -0.00007 0.00000 -0.00103 -0.00103 1.93515 - A6 1.94150 -0.00023 0.00000 0.00062 0.00062 1.94212 - A7 1.88203 -0.00011 0.00000 0.00085 0.00085 1.88288 - A8 1.87719 -0.00003 0.00000 0.00080 0.00080 1.87800 - A9 1.87851 0.00009 0.00000 0.00063 0.00063 1.87915 - A10 1.94753 -0.00073 0.00000 -0.01113 -0.01111 1.93643 - A11 1.93961 -0.00017 0.00000 0.00159 0.00143 1.94104 - A12 1.92683 0.00196 0.00000 0.02232 0.02226 1.94909 - A13 1.88623 0.00006 0.00000 -0.00818 -0.00821 1.87802 - A14 1.87754 -0.00072 0.00000 -0.00829 -0.00821 1.86933 - A15 1.88365 -0.00044 0.00000 0.00325 0.00309 1.88674 - A16 1.93967 -0.00006 0.00000 -0.06534 -0.06534 1.87433 - D1 1.47317 0.00006 0.00000 0.05820 0.05822 1.53140 - D2 -2.44500 -0.00018 0.00000 -0.03389 -0.03370 -2.47870 - D3 -0.97179 -0.00006 0.00000 0.04430 0.04411 -0.92768 - D4 1.01384 -0.00008 0.00000 0.02697 0.02700 1.04084 - D5 -1.09283 0.00047 0.00000 0.04393 0.04395 -1.04888 - D6 3.10083 -0.00015 0.00000 0.02415 0.02410 3.12493 - D7 -1.08377 -0.00012 0.00000 0.02777 0.02780 -1.05598 - D8 3.09275 0.00042 0.00000 0.04472 0.04474 3.13749 - D9 1.00322 -0.00020 0.00000 0.02494 0.02489 1.02811 - D10 3.10892 -0.00004 0.00000 0.02724 0.02727 3.13619 - D11 1.00225 0.00051 0.00000 0.04419 0.04422 1.04647 - D12 -1.08727 -0.00011 0.00000 0.02442 0.02437 -1.06291 - D13 -1.17886 0.00019 0.00000 -0.06188 -0.06181 -1.24067 - D14 0.94995 0.00003 0.00000 -0.06729 -0.06730 0.88266 - D15 2.98134 -0.00050 0.00000 -0.07949 -0.07955 2.90180 - Item Value Threshold Converged? - Maximum Force 0.001959 0.000450 NO - RMS Force 0.000455 0.000300 NO - Maximum Displacement 0.203812 0.001800 NO - RMS Displacement 0.061952 0.001200 NO - Predicted change in Energy=-8.943291D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:49:46 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.357994 -0.376121 -0.657698 - 2 8 0 2.008867 -0.091484 0.441280 - 3 6 0 -2.086879 0.145072 -0.384781 - 4 6 0 -1.390213 -0.184477 0.930119 - 5 1 0 -2.958605 -0.489971 -0.542433 - 6 1 0 -1.412150 0.002282 -1.227998 - 7 1 0 -2.425793 1.180756 -0.404041 - 8 1 0 -1.058320 -1.222823 0.945847 - 9 1 0 -2.059419 -0.039445 1.778182 - 10 1 0 2.026469 -0.735362 -1.265695 - 11 1 0 -0.508572 0.436000 1.084766 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308590 0.000000 - 3 C 3.494750 4.184910 0.000000 - 4 C 3.179707 3.435310 1.524109 0.000000 - 5 H 4.319638 5.079593 1.089973 2.172921 0.000000 - 6 H 2.853442 3.807708 1.089341 2.166294 1.761771 - 7 H 4.099421 4.690349 1.089896 2.171697 1.759082 - 8 H 3.021065 3.307892 2.167865 1.090212 2.522524 - 9 H 4.210175 4.282635 2.170993 1.089991 2.529182 - 10 H 0.972405 1.824459 4.297767 4.098633 5.043242 - 11 H 2.679513 2.651379 2.176065 1.089128 3.083481 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759312 0.000000 - 8 H 2.520254 3.077234 0.000000 - 9 H 3.075356 2.526899 1.759364 0.000000 - 10 H 3.517050 4.923067 3.826808 5.142369 0.000000 - 11 H 2.520603 2.539083 1.753058 1.764086 3.650093 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 3.98D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.483593 0.612208 0.129783 - 2 8 0 -2.034680 -0.528406 -0.198409 - 3 6 0 2.000911 0.577712 -0.135392 - 4 6 0 1.373833 -0.782563 0.146267 - 5 1 0 2.810570 0.793783 0.561606 - 6 1 0 1.261166 1.372288 -0.045449 - 7 1 0 2.413106 0.622087 -1.143361 - 8 1 0 0.968184 -0.822935 1.157396 - 9 1 0 2.108580 -1.582348 0.053697 - 10 1 0 -2.216909 1.172161 0.436819 - 11 1 0 0.553029 -0.996344 -0.536944 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.3803343 2.5003135 2.2204584 - Leave Link 202 at Thu May 23 13:49:46 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 120.0657860724 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:49:46 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.08D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:49:46 2019, MaxMem= 671088640 cpu: 6.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:49:46 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999967 0.007009 0.001466 0.003860 Ang= 0.93 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652592085167 - Leave Link 401 at Thu May 23 13:49:47 2019, MaxMem= 671088640 cpu: 11.6 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.707286840380 - DIIS: error= 3.44D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.707286840380 IErMin= 1 ErrMin= 3.44D-03 - ErrMax= 3.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-02 BMatP= 1.15D-02 - IDIUse=3 WtCom= 9.66D-01 WtEn= 3.44D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.008 Goal= None Shift= 0.000 - Gap= 0.984 Goal= None Shift= 0.000 - GapD= 0.984 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.18D-04 MaxDP=8.27D-03 OVMax= 2.22D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711167340426 Delta-E= -0.003880500046 Rises=F Damp=F - DIIS: error= 9.03D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711167340426 IErMin= 2 ErrMin= 9.03D-04 - ErrMax= 9.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-04 BMatP= 1.15D-02 - IDIUse=3 WtCom= 9.91D-01 WtEn= 9.03D-03 - Coeff-Com: -0.145D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.143D+00 0.114D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.67D-05 MaxDP=2.50D-03 DE=-3.88D-03 OVMax= 8.83D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711461879828 Delta-E= -0.000294539403 Rises=F Damp=F - DIIS: error= 3.37D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711461879828 IErMin= 3 ErrMin= 3.37D-04 - ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-05 BMatP= 3.80D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03 - Coeff-Com: 0.891D-02-0.204D+00 0.120D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.888D-02-0.204D+00 0.119D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.85D-05 MaxDP=9.68D-04 DE=-2.95D-04 OVMax= 7.19D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711507366510 Delta-E= -0.000045486681 Rises=F Damp=F - DIIS: error= 2.53D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711507366510 IErMin= 4 ErrMin= 2.53D-04 - ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 3.32D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 - Coeff-Com: 0.154D-01-0.176D+00 0.486D+00 0.675D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.153D-01-0.176D+00 0.485D+00 0.676D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.31D-05 MaxDP=6.04D-04 DE=-4.55D-05 OVMax= 4.02D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711523385246 Delta-E= -0.000016018736 Rises=F Damp=F - DIIS: error= 2.30D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711523385246 IErMin= 5 ErrMin= 2.30D-04 - ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-06 BMatP= 1.75D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 - Coeff-Com: 0.130D-02 0.154D-01-0.233D+00 0.225D+00 0.991D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.130D-02 0.154D-01-0.232D+00 0.225D+00 0.991D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.74D-05 MaxDP=8.73D-04 DE=-1.60D-05 OVMax= 5.85D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711540887971 Delta-E= -0.000017502725 Rises=F Damp=F - DIIS: error= 1.89D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711540887971 IErMin= 6 ErrMin= 1.89D-04 - ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-06 BMatP= 8.35D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 - Coeff-Com: -0.881D-02 0.118D+00-0.429D+00-0.289D+00 0.590D+00 0.102D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.879D-02 0.118D+00-0.428D+00-0.289D+00 0.589D+00 0.102D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.20D-05 MaxDP=1.16D-03 DE=-1.75D-05 OVMax= 7.57D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711558682896 Delta-E= -0.000017794924 Rises=F Damp=F - DIIS: error= 1.41D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711558682896 IErMin= 7 ErrMin= 1.41D-04 - ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 5.65D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 - Coeff-Com: 0.246D-03-0.320D-01 0.257D+00-0.111D+00-0.831D+00-0.239D+00 - Coeff-Com: 0.196D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: 0.246D-03-0.319D-01 0.256D+00-0.111D+00-0.830D+00-0.238D+00 - Coeff: 0.196D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.33D-05 MaxDP=1.80D-03 DE=-1.78D-05 OVMax= 1.16D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711576931374 Delta-E= -0.000018248478 Rises=F Damp=F - DIIS: error= 7.45D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711576931374 IErMin= 8 ErrMin= 7.45D-05 - ErrMax= 7.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 2.74D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.588D-02-0.848D-01 0.329D+00 0.213D+00-0.486D+00-0.741D+00 - Coeff-Com: 0.932D-01 0.167D+01 - Coeff: 0.588D-02-0.848D-01 0.329D+00 0.213D+00-0.486D+00-0.741D+00 - Coeff: 0.932D-01 0.167D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.20D-05 MaxDP=1.73D-03 DE=-1.82D-05 OVMax= 1.11D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711585051078 Delta-E= -0.000008119704 Rises=F Damp=F - DIIS: error= 2.11D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711585051078 IErMin= 9 ErrMin= 2.11D-05 - ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 1.03D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.854D-03-0.722D-02-0.121D-02 0.673D-01 0.936D-01-0.731D-01 - Coeff-Com: -0.413D+00 0.265D+00 0.107D+01 - Coeff: 0.854D-03-0.722D-02-0.121D-02 0.673D-01 0.936D-01-0.731D-01 - Coeff: -0.413D+00 0.265D+00 0.107D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.90D-06 MaxDP=4.79D-04 DE=-8.12D-06 OVMax= 3.07D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 10 Pass 1 IDiag 1: - E= -230.711592328753 Delta-E= -0.000007277675 Rises=F Damp=F - DIIS: error= 1.90D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711592328753 IErMin= 1 ErrMin= 1.90D-05 - ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-07 BMatP= 5.31D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.90D-06 MaxDP=4.79D-04 DE=-7.28D-06 OVMax= 1.30D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.711592423769 Delta-E= -0.000000095016 Rises=F Damp=F - DIIS: error= 8.43D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711592423769 IErMin= 2 ErrMin= 8.43D-06 - ErrMax= 8.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-08 BMatP= 5.31D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.529D-01 0.947D+00 - Coeff: 0.529D-01 0.947D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.54D-07 MaxDP=1.54D-05 DE=-9.50D-08 OVMax= 1.03D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711592434814 Delta-E= -0.000000011045 Rises=F Damp=F - DIIS: error= 6.70D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711592434814 IErMin= 3 ErrMin= 6.70D-06 - ErrMax= 6.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 3.36D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.338D-01 0.425D+00 0.609D+00 - Coeff: -0.338D-01 0.425D+00 0.609D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.55D-07 MaxDP=1.01D-05 DE=-1.10D-08 OVMax= 6.36D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711592442750 Delta-E= -0.000000007936 Rises=F Damp=F - DIIS: error= 3.63D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711592442750 IErMin= 4 ErrMin= 3.63D-06 - ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 2.01D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.424D-02-0.149D+00-0.116D+00 0.126D+01 - Coeff: 0.424D-02-0.149D+00-0.116D+00 0.126D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.38D-07 MaxDP=1.75D-05 DE=-7.94D-09 OVMax= 1.14D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711592448825 Delta-E= -0.000000006075 Rises=F Damp=F - DIIS: error= 3.25D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711592448825 IErMin= 5 ErrMin= 3.25D-06 - ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 2.38D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.157D-01-0.255D+00-0.306D+00 0.785D+00 0.761D+00 - Coeff: 0.157D-01-0.255D+00-0.306D+00 0.785D+00 0.761D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.91D-07 MaxDP=1.54D-05 DE=-6.07D-09 OVMax= 9.93D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711592453288 Delta-E= -0.000000004464 Rises=F Damp=F - DIIS: error= 2.86D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711592453288 IErMin= 6 ErrMin= 2.86D-06 - ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 2.07D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.234D-03 0.873D-01 0.360D-01-0.113D+01 0.174D+00 0.183D+01 - Coeff: 0.234D-03 0.873D-01 0.360D-01-0.113D+01 0.174D+00 0.183D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.34D-07 MaxDP=3.39D-05 DE=-4.46D-09 OVMax= 2.20D-04 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711592460277 Delta-E= -0.000000006988 Rises=F Damp=F - DIIS: error= 1.80D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711592460277 IErMin= 7 ErrMin= 1.80D-06 - ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-10 BMatP= 1.13D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.967D-02 0.176D+00 0.199D+00-0.726D+00-0.406D+00 0.328D+00 - Coeff-Com: 0.144D+01 - Coeff: -0.967D-02 0.176D+00 0.199D+00-0.726D+00-0.406D+00 0.328D+00 - Coeff: 0.144D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.48D-07 MaxDP=2.93D-05 DE=-6.99D-09 OVMax= 1.90D-04 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711592463415 Delta-E= -0.000000003139 Rises=F Damp=F - DIIS: error= 7.73D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711592463415 IErMin= 8 ErrMin= 7.73D-07 - ErrMax= 7.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 4.38D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.228D-02 0.902D-02 0.366D-01 0.268D+00-0.143D+00-0.669D+00 - Coeff-Com: 0.320D+00 0.118D+01 - Coeff: -0.228D-02 0.902D-02 0.366D-01 0.268D+00-0.143D+00-0.669D+00 - Coeff: 0.320D+00 0.118D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.68D-07 MaxDP=1.41D-05 DE=-3.14D-09 OVMax= 9.29D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711592463976 Delta-E= -0.000000000561 Rises=F Damp=F - DIIS: error= 2.35D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711592463976 IErMin= 9 ErrMin= 2.35D-07 - ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 1.14D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.165D-02-0.367D-01-0.380D-01 0.190D+00 0.791D-01-0.167D+00 - Coeff-Com: -0.282D+00 0.174D+00 0.108D+01 - Coeff: 0.165D-02-0.367D-01-0.380D-01 0.190D+00 0.791D-01-0.167D+00 - Coeff: -0.282D+00 0.174D+00 0.108D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.27D-08 MaxDP=3.74D-06 DE=-5.61D-10 OVMax= 2.50D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711592464016 Delta-E= -0.000000000040 Rises=F Damp=F - DIIS: error= 5.70D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711592464016 IErMin=10 ErrMin= 5.70D-08 - ErrMax= 5.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-13 BMatP= 1.34D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.142D-05 0.398D-02 0.139D-02-0.503D-01 0.721D-02 0.742D-01 - Coeff-Com: 0.166D-01-0.118D+00-0.185D+00 0.125D+01 - Coeff: -0.142D-05 0.398D-02 0.139D-02-0.503D-01 0.721D-02 0.742D-01 - Coeff: 0.166D-01-0.118D+00-0.185D+00 0.125D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.82D-09 MaxDP=3.15D-07 DE=-4.01D-11 OVMax= 2.30D-06 - - SCF Done: E(UM062X) = -230.711592464 A.U. after 19 cycles - NFock= 19 Conv=0.78D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295001348732D+02 PE=-7.812548033533D+02 EE= 2.009772899437D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 13:50:33 2019, MaxMem= 671088640 cpu: 633.5 elap: 45.9 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 7.82D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711396 working-precision words and 3246 shell-pairs - IPart= 0 NShTot= 3246 NBatch= 62 AvBLen= 52.4 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - IPart= 0 NShTot= 206 NBatch= 60 AvBLen= 3.4 - IPart= 4 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 10 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 14 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 12 NShTot= 159 NBatch= 24 AvBLen= 6.6 - IPart= 9 NShTot= 166 NBatch= 27 AvBLen= 6.1 - IPart= 6 NShTot= 176 NBatch= 34 AvBLen= 5.2 - IPart= 5 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 13 NShTot= 159 NBatch= 24 AvBLen= 6.6 - IPart= 16 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 15 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 2 NShTot= 194 NBatch= 50 AvBLen= 3.9 - IPart= 7 NShTot= 170 NBatch= 29 AvBLen= 5.9 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 19 NShTot= 147 NBatch= 21 AvBLen= 7.0 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 1 NShTot= 201 NBatch= 57 AvBLen= 3.5 - IPart= 3 NShTot= 187 NBatch= 44 AvBLen= 4.3 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476314 working-precision words and 3115 shell-pairs - PRISM was handed 33476314 working-precision words and 3115 shell-pairs - PRISM was handed 33476314 working-precision words and 3115 shell-pairs - PRISM was handed 33476314 working-precision words and 3115 shell-pairs - PRISM was handed 33476314 working-precision words and 3115 shell-pairs - PRISM was handed 33476314 working-precision words and 3115 shell-pairs - PRISM was handed 33476314 working-precision words and 3115 shell-pairs - PRISM was handed 33476314 working-precision words and 3115 shell-pairs - PRISM was handed 33476314 working-precision words and 3115 shell-pairs - PRISM was handed 33476314 working-precision words and 3115 shell-pairs - PRISM was handed 33476314 working-precision words and 3115 shell-pairs - PRISM was handed 33476314 working-precision words and 3115 shell-pairs - PRISM was handed 33476314 working-precision words and 3115 shell-pairs - PRISM was handed 33476314 working-precision words and 3115 shell-pairs - PRISM was handed 33476314 working-precision words and 3115 shell-pairs - PRISM was handed 33476314 working-precision words and 3115 shell-pairs - PRISM was handed 33476314 working-precision words and 3115 shell-pairs - PRISM was handed 33476314 working-precision words and 3115 shell-pairs - PRISM was handed 33476314 working-precision words and 3115 shell-pairs - PRISM was handed 33476314 working-precision words and 3115 shell-pairs - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 4 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 2 NShTot= 1958 NBatch= 178 AvBLen= 11.0 - IPart= 15 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 0 NShTot= 2079 NBatch= 189 AvBLen= 11.0 - IPart= 12 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 14 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 13 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 18 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 1 NShTot= 2024 NBatch= 184 AvBLen= 11.0 - IPart= 19 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 3 NShTot= 1914 NBatch= 174 AvBLen= 11.0 - IPart= 9 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -4.866754580398D-01 Y= 7.148910545128D-01 Z= 3.047059335455D-01 - I= 1 X= 3.416340531277D+00 Y= 7.379820585837D+00 Z= 1.553508198887D+00 - I= 2 X= -7.044641359563D+00 Y= -9.491925325242D+00 Z= -2.919333955481D+00 - I= 3 X= 2.803703725640D+00 Y= 1.876466898207D+00 Z= -4.139182001737D-01 - I= 4 X= 2.032931581757D+00 Y= -2.512798148636D+00 Z= 4.814066213203D-01 - I= 5 X= 2.270834479615D+00 Y= 8.401434378939D-01 Z= 1.617973364231D+00 - I= 6 X= -1.305393044323D+00 Y= 2.442680617233D+00 Z= 1.583253413540D-01 - I= 7 X= 1.357181758912D+00 Y= 4.178125027550D-01 Z= -2.551285970006D+00 - I= 8 X= -8.442324254161D-01 Y= -5.015331961216D-01 Z= 2.704243868125D+00 - I= 9 X= 1.921551726529D+00 Y= -2.368513787108D+00 Z= -1.845953444422D-01 - I= 10 X= -2.815788029030D+00 Y= 2.921662254785D+00 Z= 1.310131045487D+00 - I= 11 X= -1.792488945397D+00 Y= -1.003815839603D+00 Z= -1.756454969301D+00 - Leave Link 701 at Thu May 23 13:50:33 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:50:33 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670733921 working-precision words and 3247 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5273128 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472201 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472201 working-precision words and 3247 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472201 working-precision words and 3247 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472201 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472201 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472201 working-precision words and 3247 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472201 working-precision words and 3247 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472201 working-precision words and 3247 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472201 working-precision words and 3247 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472201 working-precision words and 3247 shell-pairs - PrismC was handed 33472201 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472201 working-precision words and 3247 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472201 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472201 working-precision words and 3247 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472201 working-precision words and 3247 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472201 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472201 working-precision words and 3247 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472201 working-precision words and 3247 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472201 working-precision words and 3247 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472201 working-precision words and 3247 shell-pairs - IPart= 13 NShTot= 282467 NShNF= 282467 NShFF= 0 MinMC= 7 - NShCPU= 282467 NBCPU= 6111 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 236390 NShNF= 236390 NShFF= 0 MinMC= 7 - NShCPU= 236390 NBCPU= 5302 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 293864 NShNF= 293864 NShFF= 0 MinMC= 7 - NShCPU= 293864 NBCPU= 6623 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 223664 NShNF= 223664 NShFF= 0 MinMC= 7 - NShCPU= 223664 NBCPU= 5276 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 199642 NShNF= 199642 NShFF= 0 MinMC= 7 - NShCPU= 199642 NBCPU= 4379 AvBCPU= 45.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 281495 NShNF= 281495 NShFF= 0 MinMC= 7 - NShCPU= 281495 NBCPU= 6144 AvBCPU= 45.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 242282 NShNF= 242282 NShFF= 0 MinMC= 7 - NShCPU= 242282 NBCPU= 4266 AvBCPU= 56.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 187039 NShNF= 187039 NShFF= 0 MinMC= 7 - NShCPU= 187039 NBCPU= 4760 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 165265 NShNF= 165265 NShFF= 0 MinMC= 7 - NShCPU= 165265 NBCPU= 4345 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 233698 NShNF= 233698 NShFF= 0 MinMC= 7 - NShCPU= 233698 NBCPU= 4991 AvBCPU= 46.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 173984 NShNF= 173984 NShFF= 0 MinMC= 7 - NShCPU= 173984 NBCPU= 4951 AvBCPU= 35.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 199757 NShNF= 199757 NShFF= 0 MinMC= 7 - NShCPU= 199757 NBCPU= 5048 AvBCPU= 39.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 176483 NShNF= 176483 NShFF= 0 MinMC= 7 - NShCPU= 176483 NBCPU= 4123 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 157836 NShNF= 157836 NShFF= 0 MinMC= 7 - NShCPU= 157836 NBCPU= 4009 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 163621 NShNF= 163621 NShFF= 0 MinMC= 7 - NShCPU= 163621 NBCPU= 5060 AvBCPU= 32.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 239262 NShNF= 239262 NShFF= 0 MinMC= 7 - NShCPU= 239262 NBCPU= 5399 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 248605 NShNF= 248605 NShFF= 0 MinMC= 7 - NShCPU= 248605 NBCPU= 4982 AvBCPU= 49.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 104864 NShNF= 104864 NShFF= 0 MinMC= 7 - NShCPU= 104864 NBCPU= 2998 AvBCPU= 35.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 248081 NShNF= 248081 NShFF= 0 MinMC= 7 - NShCPU= 248081 NBCPU= 5381 AvBCPU= 46.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 103717 NShNF= 103717 NShFF= 0 MinMC= 7 - NShCPU= 103717 NBCPU= 3061 AvBCPU= 33.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5677057 LenVP= 33472202 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 14 10956 of 12544 points in 13 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11169 of 13324 points in 13 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10004 of 11048 points in 12 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10136 of 11406 points in 11 batches and 90 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 18288 of 21316 points in 21 batches and 128 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10577 of 11512 points in 10 batches and 87 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11723 of 13050 points in 11 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10140 of 11454 points in 10 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11477 of 11800 points in 10 batches and 39 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9937 of 10416 points in 10 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 9342 of 10058 points in 10 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 13356 of 16076 points in 16 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10792 of 11370 points in 10 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10401 of 11006 points in 10 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 16408 of 17216 points in 14 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10558 of 11350 points in 12 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 11697 of 12622 points in 12 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9122 of 9524 points in 8 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 7245 of 7712 points in 8 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 12029 of 12552 points in 9 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -4.866754580398D-01 Y= 7.148910545128D-01 Z= 3.047059335455D-01 - I= 1 X= 1.297153899753D-03 Y= -2.817469463015D-04 Z= -1.739200155495D-04 - I= 2 X= -3.265587066945D-04 Y= 7.302712396431D-04 Z= 3.647591779710D-04 - I= 3 X= 3.011780210120D-04 Y= 5.179808390157D-04 Z= 3.732169134832D-04 - I= 4 X= -2.807257635831D-04 Y= 1.280826627230D-04 Z= -7.692171278258D-04 - I= 5 X= 5.090625893045D-05 Y= 1.323041158541D-05 Z= 4.944538296581D-07 - I= 6 X= 6.115855931621D-05 Y= -1.228134799476D-04 Z= -4.007212201229D-06 - I= 7 X= 3.210746240234D-05 Y= -1.073701203386D-05 Z= 1.689206448052D-06 - I= 8 X= 1.075121641595D-04 Y= 1.451617655102D-05 Z= 8.548729765057D-05 - I= 9 X= -2.721167216579D-05 Y= -5.796202360564D-05 Z= 1.658118160026D-04 - I= 10 X= -7.085278458976D-04 Y= -6.270352150568D-04 Z= -2.222150654918D-04 - I= 11 X= -5.069923772336D-04 Y= -3.037866524842D-04 Z= 1.779005556677D-04 - Leave Link 703 at Thu May 23 13:50:37 2019, MaxMem= 671088640 cpu: 79.6 elap: 4.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-4.86675458D-01 7.14891055D-01 3.04705934D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001297154 -0.000281747 -0.000173920 - 2 8 -0.000326559 0.000730271 0.000364759 - 3 6 0.000301178 0.000517981 0.000373217 - 4 6 -0.000280726 0.000128083 -0.000769217 - 5 1 0.000050906 0.000013230 0.000000494 - 6 1 0.000061159 -0.000122813 -0.000004007 - 7 1 0.000032107 -0.000010737 0.000001689 - 8 1 0.000107512 0.000014516 0.000085487 - 9 1 -0.000027212 -0.000057962 0.000165812 - 10 1 -0.000708528 -0.000627035 -0.000222215 - 11 1 -0.000506992 -0.000303787 0.000177901 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001297154 RMS 0.000395022 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001258374 -0.000268539 -0.000369619 - 2 8 -0.000247826 0.000386523 0.000749779 - 3 6 0.000362744 0.000349075 0.000494840 - 4 6 -0.000327142 -0.000746665 0.000149588 - 5 1 0.000051593 -0.000003282 0.000009700 - 6 1 0.000052109 -0.000008283 -0.000126711 - 7 1 0.000031330 -0.000000662 -0.000012923 - 8 1 0.000114259 0.000077305 0.000006816 - 9 1 -0.000018847 0.000167470 -0.000056499 - 10 1 -0.000764398 -0.000168268 -0.000576148 - 11 1 -0.000512197 0.000215326 -0.000268822 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001258374 RMS 0.000395022 - Final forces over variables, Energy=-2.30711592D+02: - 2.13022425D-04-5.13095209D-05 3.24818809D-04 1.25829993D-03 - 3.56837625D-05-1.14770084D-04-1.42255972D-04 2.39075356D-05 - 2.21976680D-06 2.34305995D-04-3.46537215D-04 3.28529544D-04 - -1.84915325D-04 3.49391779D-04-6.84313726D-05-2.32300624D-04 - -1.12525817D-04-3.02649186D-05 9.03008648D-05-7.25174017D-04 - -1.74711702D-04 1.95919164D-03 5.52861388D-05-7.21707607D-04 - -4.40713062D-04-5.81902219D-05 6.35565545D-05-1.78885921D-04 - -6.35216065D-05-7.74160261D-05 4.68939580D-04-1.53269693D-04 - -1.23037169D-04 4.23318437D-04-1.98890835D-04-3.72618165D-05 - 5.09093789D-04-1.13115483D-04 1.93426549D-04 3.10399978D-05 - -5.04883975D-04 - Leave Link 716 at Thu May 23 13:50:37 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000882402 RMS 0.000281012 - Search for a saddle point. - Step number 17 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 7 10 11 12 13 - 14 15 16 17 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00514 -0.00007 0.00023 0.00133 0.00382 - Eigenvalues --- 0.00730 0.01799 0.03370 0.04385 0.04508 - Eigenvalues --- 0.04552 0.09064 0.10492 0.11466 0.11904 - Eigenvalues --- 0.12339 0.16153 0.16781 0.29739 0.33712 - Eigenvalues --- 0.33916 0.34282 0.34899 0.35147 0.36579 - Eigenvalues --- 0.48325 0.52477 - Eigenvectors required to have negative eigenvalues: - D2 A3 D3 D1 D13 - 1 -0.57456 0.54939 -0.36701 0.36065 0.15703 - A16 D14 D15 R3 A2 - 1 -0.14335 0.14116 0.13637 0.12534 0.04971 - Eigenvalue 2 is -7.45D-05 should be greater than 0.000000 Eigenvector: - D1 D3 R3 A16 D13 - 1 0.70567 0.68722 -0.08933 0.06752 0.06131 - D14 D15 A3 A2 D2 - 1 0.06013 0.05656 -0.04947 0.04048 -0.03123 - RFO step: Lambda0=1.113609234D-07 Lambda=-1.87093096D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.937 - Iteration 1 RMS(Cart)= 0.15731162 RMS(Int)= 0.02912463 - Iteration 2 RMS(Cart)= 0.03240354 RMS(Int)= 0.00317239 - Iteration 3 RMS(Cart)= 0.00102406 RMS(Int)= 0.00240882 - Iteration 4 RMS(Cart)= 0.00002095 RMS(Int)= 0.00240878 - Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00240878 - ITry= 1 IFail=0 DXMaxC= 5.73D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47288 0.00059 0.00000 -0.00083 -0.00083 2.47205 - R2 1.83758 -0.00010 0.00000 -0.00003 -0.00003 1.83755 - R3 5.06355 0.00032 0.00000 0.13385 0.13385 5.19740 - R4 2.88015 -0.00047 0.00000 -0.00470 -0.00470 2.87545 - R5 2.05975 -0.00004 0.00000 -0.00006 -0.00006 2.05969 - R6 2.05856 0.00013 0.00000 0.00105 0.00105 2.05961 - R7 2.05961 -0.00001 0.00000 -0.00014 -0.00014 2.05946 - R8 2.06020 -0.00004 0.00000 -0.00210 -0.00210 2.05811 - R9 2.05978 -0.00001 0.00000 -0.00049 -0.00049 2.05930 - R10 2.05815 -0.00019 0.00000 -0.00075 -0.00075 2.05740 - A1 1.83748 0.00080 0.00000 0.01039 0.02090 1.85837 - A2 1.30200 -0.00080 0.00000 -0.00937 0.00151 1.30352 - A3 3.07007 -0.00015 0.00000 -0.21277 -0.21164 2.85843 - A4 1.94376 -0.00004 0.00000 0.00252 0.00252 1.94628 - A5 1.93515 0.00005 0.00000 -0.00045 -0.00045 1.93470 - A6 1.94212 0.00001 0.00000 -0.00086 -0.00086 1.94127 - A7 1.88288 -0.00002 0.00000 -0.00066 -0.00066 1.88222 - A8 1.87800 0.00003 0.00000 0.00007 0.00007 1.87807 - A9 1.87915 -0.00003 0.00000 -0.00071 -0.00071 1.87843 - A10 1.93643 0.00032 0.00000 0.01300 0.01303 1.94945 - A11 1.94104 0.00010 0.00000 -0.00174 -0.00195 1.93908 - A12 1.94909 -0.00088 0.00000 -0.02854 -0.02862 1.92047 - A13 1.87802 -0.00001 0.00000 0.01070 0.01064 1.88866 - A14 1.86933 0.00022 0.00000 0.00910 0.00921 1.87853 - A15 1.88674 0.00028 0.00000 -0.00110 -0.00134 1.88540 - A16 1.87433 -0.00003 0.00000 -0.15150 -0.15150 1.72283 - D1 1.53140 0.00005 0.00000 0.07283 0.07009 1.60149 - D2 -2.47870 -0.00014 0.00000 -0.19814 -0.19784 -2.67654 - D3 -0.92768 0.00002 0.00000 -0.06607 -0.06637 -0.99405 - D4 1.04084 0.00011 0.00000 0.10613 0.10618 1.14702 - D5 -1.04888 -0.00015 0.00000 0.08514 0.08518 -0.96370 - D6 3.12493 0.00002 0.00000 0.10744 0.10736 -3.05090 - D7 -1.05598 0.00013 0.00000 0.10558 0.10563 -0.95035 - D8 3.13749 -0.00014 0.00000 0.08459 0.08463 -3.06107 - D9 1.02811 0.00004 0.00000 0.10689 0.10680 1.13492 - D10 3.13619 0.00012 0.00000 0.10735 0.10739 -3.03960 - D11 1.04647 -0.00014 0.00000 0.08636 0.08640 1.13286 - D12 -1.06291 0.00003 0.00000 0.10865 0.10857 -0.95434 - D13 -1.24067 -0.00009 0.00000 -0.19501 -0.19494 -1.43561 - D14 0.88266 -0.00008 0.00000 -0.19029 -0.19031 0.69235 - D15 2.90180 0.00016 0.00000 -0.17373 -0.17379 2.72800 - Item Value Threshold Converged? - Maximum Force 0.000882 0.000450 NO - RMS Force 0.000281 0.000300 YES - Maximum Displacement 0.572976 0.001800 NO - RMS Displacement 0.177278 0.001200 NO - Predicted change in Energy=-9.928283D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:50:37 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.353661 -0.462845 -0.610505 - 2 8 0 2.012650 0.153222 0.336838 - 3 6 0 -2.112653 0.187536 -0.374935 - 4 6 0 -1.356667 -0.201476 0.887001 - 5 1 0 -2.963289 -0.470973 -0.550304 - 6 1 0 -1.463035 0.133768 -1.248425 - 7 1 0 -2.492930 1.206710 -0.308720 - 8 1 0 -0.886624 -1.179076 0.789516 - 9 1 0 -2.021343 -0.227707 1.750155 - 10 1 0 1.993927 -1.038567 -1.062326 - 11 1 0 -0.570316 0.523837 1.089252 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308153 0.000000 - 3 C 3.534660 4.186398 0.000000 - 4 C 3.107525 3.432315 1.521621 0.000000 - 5 H 4.317377 5.092800 1.089940 2.172490 0.000000 - 6 H 2.949011 3.820186 1.089898 2.164197 1.761773 - 7 H 4.204134 4.671919 1.089821 2.168831 1.759040 - 8 H 2.737137 3.222689 2.174103 1.089103 2.570811 - 9 H 4.125368 4.291349 2.167204 1.089733 2.497710 - 10 H 0.972389 1.838036 4.340489 3.965739 5.015808 - 11 H 2.750345 2.715731 2.153078 1.088729 3.066612 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759242 0.000000 - 8 H 2.491789 3.078687 0.000000 - 9 H 3.071458 2.553216 1.765083 0.000000 - 10 H 3.655078 5.073567 3.427337 4.968898 0.000000 - 11 H 2.532554 2.473273 1.757783 1.762694 3.694014 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 1.28D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.478454 0.573234 0.222837 - 2 8 0 -2.034269 -0.469729 -0.338022 - 3 6 0 2.028353 0.533605 -0.218245 - 4 6 0 1.337456 -0.740889 0.243984 - 5 1 0 2.824599 0.827221 0.465679 - 6 1 0 1.319242 1.359024 -0.279257 - 7 1 0 2.472097 0.406107 -1.205436 - 8 1 0 0.804669 -0.592477 1.182205 - 9 1 0 2.056115 -1.547939 0.384399 - 10 1 0 -2.180809 1.026128 0.719953 - 11 1 0 0.611017 -1.062402 -0.500493 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.6783792 2.4647288 2.2606002 - Leave Link 202 at Thu May 23 13:50:37 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 120.2819102180 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:50:37 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.03D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:50:38 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:50:38 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999821 0.018122 0.002996 0.004460 Ang= 2.17 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652787500495 - Leave Link 401 at Thu May 23 13:50:38 2019, MaxMem= 671088640 cpu: 13.1 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.655460371938 - DIIS: error= 1.30D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.655460371938 IErMin= 1 ErrMin= 1.30D-02 - ErrMax= 1.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-01 BMatP= 1.27D-01 - IDIUse=3 WtCom= 8.70D-01 WtEn= 1.30D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.64D-03 MaxDP=4.39D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.545436844098 Delta-E= 0.110023527841 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.76D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.655460371938 IErMin= 1 ErrMin= 1.30D-02 - ErrMax= 4.76D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.73D-01 BMatP= 1.27D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.863D+00 0.137D+00 - Coeff: 0.863D+00 0.137D+00 - Gap= 0.464 Goal= None Shift= 0.000 - Gap= 0.276 Goal= None Shift= 0.000 - RMSDP=7.84D-04 MaxDP=2.15D-02 DE= 1.10D-01 OVMax= 1.38D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.704900638476 Delta-E= -0.159463794378 Rises=F Damp=F - DIIS: error= 5.10D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.704900638476 IErMin= 3 ErrMin= 5.10D-03 - ErrMax= 5.10D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D-02 BMatP= 1.27D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.106D+00 0.105D+00 0.100D+01 - Coeff: -0.106D+00 0.105D+00 0.100D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=2.72D-04 MaxDP=7.18D-03 DE=-1.59D-01 OVMax= 3.92D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.710513584065 Delta-E= -0.005612945589 Rises=F Damp=F - DIIS: error= 1.17D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.710513584065 IErMin= 4 ErrMin= 1.17D-03 - ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.51D-04 BMatP= 1.47D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.385D-01 0.366D-02 0.179D+00 0.856D+00 - Coeff: -0.385D-01 0.366D-02 0.179D+00 0.856D+00 - Gap= 0.425 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=6.36D-05 MaxDP=2.66D-03 DE=-5.61D-03 OVMax= 1.10D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.710888322558 Delta-E= -0.000374738492 Rises=F Damp=F - DIIS: error= 7.76D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.710888322558 IErMin= 5 ErrMin= 7.76D-04 - ErrMax= 7.76D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.57D-04 BMatP= 9.51D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.555D-02-0.693D-02-0.316D-01 0.289D+00 0.755D+00 - Coeff: -0.555D-02-0.693D-02-0.316D-01 0.289D+00 0.755D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.96D-05 MaxDP=1.80D-03 DE=-3.75D-04 OVMax= 8.91D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711012831532 Delta-E= -0.000124508975 Rises=F Damp=F - DIIS: error= 4.89D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711012831532 IErMin= 6 ErrMin= 4.89D-04 - ErrMax= 4.89D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-04 BMatP= 2.57D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.544D-02-0.327D-02-0.556D-01-0.563D-01 0.393D+00 0.717D+00 - Coeff: 0.544D-02-0.327D-02-0.556D-01-0.563D-01 0.393D+00 0.717D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.03D-05 MaxDP=1.28D-03 DE=-1.25D-04 OVMax= 8.52D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711091761701 Delta-E= -0.000078930169 Rises=F Damp=F - DIIS: error= 4.41D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711091761701 IErMin= 7 ErrMin= 4.41D-04 - ErrMax= 4.41D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.32D-05 BMatP= 1.07D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.252D-02 0.177D-02-0.473D-02-0.103D+00-0.130D+00 0.248D+00 - Coeff-Com: 0.985D+00 - Coeff: 0.252D-02 0.177D-02-0.473D-02-0.103D+00-0.130D+00 0.248D+00 - Coeff: 0.985D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.30D-05 MaxDP=1.33D-03 DE=-7.89D-05 OVMax= 1.08D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711152766331 Delta-E= -0.000061004630 Rises=F Damp=F - DIIS: error= 3.46D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711152766331 IErMin= 8 ErrMin= 3.46D-04 - ErrMax= 3.46D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-05 BMatP= 3.32D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.117D-02 0.752D-03 0.184D-01 0.129D-01-0.161D+00-0.196D+00 - Coeff-Com: 0.817D-01 0.124D+01 - Coeff: -0.117D-02 0.752D-03 0.184D-01 0.129D-01-0.161D+00-0.196D+00 - Coeff: 0.817D-01 0.124D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.55D-05 MaxDP=1.56D-03 DE=-6.10D-05 OVMax= 1.22D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711203320197 Delta-E= -0.000050553866 Rises=F Damp=F - DIIS: error= 2.64D-04 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711203320197 IErMin= 9 ErrMin= 2.64D-04 - ErrMax= 2.64D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.58D-06 BMatP= 1.48D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.189D-02-0.846D-03 0.213D-02 0.642D-01 0.107D+00-0.142D+00 - Coeff-Com: -0.606D+00-0.243D+00 0.182D+01 - Coeff: -0.189D-02-0.846D-03 0.213D-02 0.642D-01 0.107D+00-0.142D+00 - Coeff: -0.606D+00-0.243D+00 0.182D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.14D-05 MaxDP=2.29D-03 DE=-5.06D-05 OVMax= 1.79D-02 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711255488361 Delta-E= -0.000052168164 Rises=F Damp=F - DIIS: error= 1.58D-04 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711255488361 IErMin=10 ErrMin= 1.58D-04 - ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.61D-06 BMatP= 8.58D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.147D-02 0.958D-04-0.147D-01-0.516D-01 0.843D-01 0.227D+00 - Coeff-Com: 0.324D+00-0.851D+00-0.132D+01 0.260D+01 - Coeff: 0.147D-02 0.958D-04-0.147D-01-0.516D-01 0.843D-01 0.227D+00 - Coeff: 0.324D+00-0.851D+00-0.132D+01 0.260D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.21D-05 MaxDP=3.15D-03 DE=-5.22D-05 OVMax= 2.51D-02 - - Cycle 11 Pass 0 IDiag 1: - E= -230.711288873845 Delta-E= -0.000033385485 Rises=F Damp=F - DIIS: error= 3.34D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711288873845 IErMin=11 ErrMin= 3.34D-05 - ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.52D-07 BMatP= 3.61D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.115D-03 0.162D-03 0.213D-02-0.163D-02-0.200D-01-0.153D-01 - Coeff-Com: 0.218D-01 0.143D+00-0.637D-01-0.301D+00 0.124D+01 - Coeff: -0.115D-03 0.162D-03 0.213D-02-0.163D-02-0.200D-01-0.153D-01 - Coeff: 0.218D-01 0.143D+00-0.637D-01-0.301D+00 0.124D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.12D-05 MaxDP=4.58D-04 DE=-3.34D-05 OVMax= 3.87D-03 - - Cycle 12 Pass 0 IDiag 1: - E= -230.711289895274 Delta-E= -0.000001021428 Rises=F Damp=F - DIIS: error= 1.22D-05 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.711289895274 IErMin=12 ErrMin= 1.22D-05 - ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.87D-08 BMatP= 2.52D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.293D-03 0.328D-04 0.316D-02 0.800D-02-0.160D-01-0.515D-01 - Coeff-Com: -0.404D-01 0.175D+00 0.216D+00-0.538D+00 0.366D+00 0.878D+00 - Coeff: -0.293D-03 0.328D-04 0.316D-02 0.800D-02-0.160D-01-0.515D-01 - Coeff: -0.404D-01 0.175D+00 0.216D+00-0.538D+00 0.366D+00 0.878D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.70D-06 MaxDP=1.09D-04 DE=-1.02D-06 OVMax= 9.07D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 13 Pass 1 IDiag 1: - E= -230.711312974892 Delta-E= -0.000023079618 Rises=F Damp=F - DIIS: error= 1.80D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711312974892 IErMin= 1 ErrMin= 1.80D-05 - ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.05D-07 BMatP= 6.05D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.70D-06 MaxDP=1.09D-04 DE=-2.31D-05 OVMax= 7.67D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711313081381 Delta-E= -0.000000106489 Rises=F Damp=F - DIIS: error= 6.37D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711313081381 IErMin= 2 ErrMin= 6.37D-06 - ErrMax= 6.37D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.37D-08 BMatP= 6.05D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.467D-02 0.995D+00 - Coeff: 0.467D-02 0.995D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.11D-07 MaxDP=1.35D-05 DE=-1.06D-07 OVMax= 6.27D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711313084365 Delta-E= -0.000000002984 Rises=F Damp=F - DIIS: error= 7.17D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711313084365 IErMin= 2 ErrMin= 6.37D-06 - ErrMax= 7.17D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.66D-08 BMatP= 2.37D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.323D-01 0.533D+00 0.500D+00 - Coeff: -0.323D-01 0.533D+00 0.500D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.87D-07 MaxDP=1.12D-05 DE=-2.98D-09 OVMax= 1.90D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711313088783 Delta-E= -0.000000004419 Rises=F Damp=F - DIIS: error= 2.74D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711313088783 IErMin= 4 ErrMin= 2.74D-06 - ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-09 BMatP= 2.37D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.117D-01 0.122D+00 0.165D+00 0.725D+00 - Coeff: -0.117D-01 0.122D+00 0.165D+00 0.725D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.84D-08 MaxDP=3.96D-06 DE=-4.42D-09 OVMax= 2.08D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711313089281 Delta-E= -0.000000000498 Rises=F Damp=F - DIIS: error= 1.47D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711313089281 IErMin= 5 ErrMin= 1.47D-06 - ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.60D-10 BMatP= 1.28D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.539D-02-0.134D+00-0.142D+00 0.383D+00 0.887D+00 - Coeff: 0.539D-02-0.134D+00-0.142D+00 0.383D+00 0.887D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.49D-08 MaxDP=2.93D-06 DE=-4.98D-10 OVMax= 1.30D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711313089637 Delta-E= -0.000000000356 Rises=F Damp=F - DIIS: error= 5.12D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711313089637 IErMin= 6 ErrMin= 5.12D-07 - ErrMax= 5.12D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.14D-11 BMatP= 7.60D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.135D-02-0.200D-02-0.259D-01-0.107D+00-0.293D+00 0.143D+01 - Coeff: 0.135D-02-0.200D-02-0.259D-01-0.107D+00-0.293D+00 0.143D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.08D-08 MaxDP=2.55D-06 DE=-3.56D-10 OVMax= 1.13D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711313089749 Delta-E= -0.000000000112 Rises=F Damp=F - DIIS: error= 2.53D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711313089749 IErMin= 7 ErrMin= 2.53D-07 - ErrMax= 2.53D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.96D-11 BMatP= 8.14D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.456D-03 0.235D-01 0.148D-01-0.738D-01-0.255D+00 0.333D+00 - Coeff-Com: 0.958D+00 - Coeff: -0.456D-03 0.235D-01 0.148D-01-0.738D-01-0.255D+00 0.333D+00 - Coeff: 0.958D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.38D-08 MaxDP=1.22D-06 DE=-1.12D-10 OVMax= 6.67D-06 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711313089780 Delta-E= -0.000000000031 Rises=F Damp=F - DIIS: error= 2.08D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711313089780 IErMin= 8 ErrMin= 2.08D-07 - ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.31D-12 BMatP= 1.96D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.542D-03 0.668D-02 0.858D-02 0.106D-01 0.255D-02-0.231D+00 - Coeff-Com: 0.178D+00 0.102D+01 - Coeff: -0.542D-03 0.668D-02 0.858D-02 0.106D-01 0.255D-02-0.231D+00 - Coeff: 0.178D+00 0.102D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.73D-08 MaxDP=7.55D-07 DE=-3.15D-11 OVMax= 5.72D-06 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711313089797 Delta-E= -0.000000000017 Rises=F Damp=F - DIIS: error= 1.71D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711313089797 IErMin= 9 ErrMin= 1.71D-07 - ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.55D-12 BMatP= 6.31D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.455D-03-0.130D-01-0.966D-02 0.283D-01 0.116D+00-0.749D-01 - Coeff-Com: -0.448D+00-0.276D+00 0.168D+01 - Coeff: 0.455D-03-0.130D-01-0.966D-02 0.283D-01 0.116D+00-0.749D-01 - Coeff: -0.448D+00-0.276D+00 0.168D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.36D-08 MaxDP=9.90D-07 DE=-1.66D-11 OVMax= 8.14D-06 - - Cycle 22 Pass 1 IDiag 1: - E= -230.711313089810 Delta-E= -0.000000000014 Rises=F Damp=F - DIIS: error= 1.25D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711313089810 IErMin=10 ErrMin= 1.25D-07 - ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D-12 BMatP= 3.55D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.165D-03 0.161D-02 0.375D-04-0.267D-01-0.602D-01 0.220D+00 - Coeff-Com: 0.114D+00-0.785D+00-0.933D+00 0.247D+01 - Coeff: 0.165D-03 0.161D-02 0.375D-04-0.267D-01-0.602D-01 0.220D+00 - Coeff: 0.114D+00-0.785D+00-0.933D+00 0.247D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.03D-08 MaxDP=1.70D-06 DE=-1.36D-11 OVMax= 1.40D-05 - - Cycle 23 Pass 1 IDiag 1: - E= -230.711313089826 Delta-E= -0.000000000015 Rises=F Damp=F - DIIS: error= 4.67D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711313089826 IErMin=11 ErrMin= 4.67D-08 - ErrMax= 4.67D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.88D-13 BMatP= 1.91D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.144D-03 0.474D-02 0.374D-02-0.133D-01-0.406D-01 0.321D-01 - Coeff-Com: 0.174D+00 0.689D-01-0.735D+00 0.199D+00 0.131D+01 - Coeff: -0.144D-03 0.474D-02 0.374D-02-0.133D-01-0.406D-01 0.321D-01 - Coeff: 0.174D+00 0.689D-01-0.735D+00 0.199D+00 0.131D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.95D-08 MaxDP=8.13D-07 DE=-1.52D-11 OVMax= 6.76D-06 - - Cycle 24 Pass 1 IDiag 1: - E= -230.711313089829 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 9.75D-09 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.711313089829 IErMin=12 ErrMin= 9.75D-09 - ErrMax= 9.75D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.38D-14 BMatP= 3.88D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.647D-04 0.761D-03 0.761D-03 0.147D-02 0.284D-02-0.347D-01 - Coeff-Com: 0.186D-01 0.176D+00-0.207D-01-0.400D+00 0.298D+00 0.957D+00 - Coeff: -0.647D-04 0.761D-03 0.761D-03 0.147D-02 0.284D-02-0.347D-01 - Coeff: 0.186D-01 0.176D+00-0.207D-01-0.400D+00 0.298D+00 0.957D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.27D-09 MaxDP=1.74D-07 DE=-3.81D-12 OVMax= 1.47D-06 - - SCF Done: E(UM062X) = -230.711313090 A.U. after 24 cycles - NFock= 24 Conv=0.43D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295057383884D+02 PE=-7.816905195455D+02 EE= 2.011915578493D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 13:51:28 2019, MaxMem= 671088640 cpu: 642.2 elap: 49.9 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.27D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711298 working-precision words and 3246 shell-pairs - IPart= 0 NShTot= 3246 NBatch= 63 AvBLen= 51.5 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462039 working-precision words and 3373 shell-pairs - PRISM was handed 33462039 working-precision words and 3373 shell-pairs - PRISM was handed 33462039 working-precision words and 3373 shell-pairs - PRISM was handed 33462039 working-precision words and 3373 shell-pairs - PRISM was handed 33462039 working-precision words and 3373 shell-pairs - PRISM was handed 33462039 working-precision words and 3373 shell-pairs - PRISM was handed 33462039 working-precision words and 3373 shell-pairs - PRISM was handed 33462039 working-precision words and 3373 shell-pairs - PRISM was handed 33462039 working-precision words and 3373 shell-pairs - PRISM was handed 33462039 working-precision words and 3373 shell-pairs - PRISM was handed 33462039 working-precision words and 3373 shell-pairs - PRISM was handed 33462039 working-precision words and 3373 shell-pairs - PRISM was handed 33462039 working-precision words and 3373 shell-pairs - PRISM was handed 33462039 working-precision words and 3373 shell-pairs - PRISM was handed 33462039 working-precision words and 3373 shell-pairs - PRISM was handed 33462039 working-precision words and 3373 shell-pairs - PRISM was handed 33462039 working-precision words and 3373 shell-pairs - PRISM was handed 33462039 working-precision words and 3373 shell-pairs - PRISM was handed 33462039 working-precision words and 3373 shell-pairs - PRISM was handed 33462039 working-precision words and 3373 shell-pairs - IPart= 1 NShTot= 201 NBatch= 57 AvBLen= 3.5 - IPart= 3 NShTot= 189 NBatch= 46 AvBLen= 4.1 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 4 NShTot= 180 NBatch= 37 AvBLen= 4.9 - IPart= 0 NShTot= 206 NBatch= 61 AvBLen= 3.4 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 9 NShTot= 166 NBatch= 27 AvBLen= 6.1 - IPart= 15 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 8 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 11 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 10 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 5 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 6 NShTot= 175 NBatch= 32 AvBLen= 5.5 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 19 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476257 working-precision words and 3113 shell-pairs - PRISM was handed 33476257 working-precision words and 3113 shell-pairs - PRISM was handed 33476257 working-precision words and 3113 shell-pairs - PRISM was handed 33476257 working-precision words and 3113 shell-pairs - PRISM was handed 33476257 working-precision words and 3113 shell-pairs - PRISM was handed 33476257 working-precision words and 3113 shell-pairs - PRISM was handed 33476257 working-precision words and 3113 shell-pairs - PRISM was handed 33476257 working-precision words and 3113 shell-pairs - PRISM was handed 33476257 working-precision words and 3113 shell-pairs - PRISM was handed 33476257 working-precision words and 3113 shell-pairs - PRISM was handed 33476257 working-precision words and 3113 shell-pairs - PRISM was handed 33476257 working-precision words and 3113 shell-pairs - PRISM was handed 33476257 working-precision words and 3113 shell-pairs - PRISM was handed 33476257 working-precision words and 3113 shell-pairs - PRISM was handed 33476257 working-precision words and 3113 shell-pairs - PRISM was handed 33476257 working-precision words and 3113 shell-pairs - PRISM was handed 33476257 working-precision words and 3113 shell-pairs - PRISM was handed 33476257 working-precision words and 3113 shell-pairs - PRISM was handed 33476257 working-precision words and 3113 shell-pairs - PRISM was handed 33476257 working-precision words and 3113 shell-pairs - IPart= 1 NShTot= 2024 NBatch= 184 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 4 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 5 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 19 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 12 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 14 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 13 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 10 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 3 NShTot= 1892 NBatch= 172 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 11 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 9 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 0 NShTot= 2079 NBatch= 189 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -4.618981654287D-01 Y= 6.123205426325D-01 Z= 4.956126992137D-01 - I= 1 X= 3.276978137319D+00 Y= 7.074854057206D+00 Z= 2.753047000207D+00 - I= 2 X= -7.075906613078D+00 Y= -8.677970821906D+00 Z= -5.024947999542D+00 - I= 3 X= 2.811137769703D+00 Y= 1.722870841445D+00 Z= -7.123471750801D-01 - I= 4 X= 1.988408382323D+00 Y= -2.441776752569D+00 Z= 9.862474281719D-01 - I= 5 X= 2.252437552098D+00 Y= 9.984652201456D-01 Z= 1.532026641170D+00 - I= 6 X= -1.227741317708D+00 Y= 2.493768749501D+00 Z= -2.807609589679D-01 - I= 7 X= 1.442286496919D+00 Y= -1.993514919828D-02 Z= -2.548555194954D+00 - I= 8 X= -1.165104897553D+00 Y= -2.199847344398D-02 Z= 2.587973134809D+00 - I= 9 X= 1.896291510059D+00 Y= -2.368954081238D+00 Z= 4.474398179176D-01 - I= 10 X= -2.669306722728D+00 Y= 2.464782192172D+00 Z= 2.144114429528D+00 - I= 11 X= -1.529480297355D+00 Y= -1.224105782114D+00 Z= -1.884237123259D+00 - Leave Link 701 at Thu May 23 13:51:29 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:51:29 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670733740 working-precision words and 3248 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5276376 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472101 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472101 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472101 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472101 working-precision words and 3248 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472101 working-precision words and 3248 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472101 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472101 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472101 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472101 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472101 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472101 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472101 working-precision words and 3248 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472101 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472101 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472101 working-precision words and 3248 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472101 working-precision words and 3248 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472101 working-precision words and 3248 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472101 working-precision words and 3248 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472101 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472101 working-precision words and 3248 shell-pairs - IPart= 17 NShTot= 343956 NShNF= 343956 NShFF= 0 MinMC= 7 - NShCPU= 343956 NBCPU= 7610 AvBCPU= 45.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 222964 NShNF= 222964 NShFF= 0 MinMC= 7 - NShCPU= 222964 NBCPU= 4846 AvBCPU= 46.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 329039 NShNF= 329039 NShFF= 0 MinMC= 7 - NShCPU= 329039 NBCPU= 7743 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 164010 NShNF= 164010 NShFF= 0 MinMC= 7 - NShCPU= 164010 NBCPU= 3781 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 218131 NShNF= 218131 NShFF= 0 MinMC= 7 - NShCPU= 218131 NBCPU= 4885 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 335208 NShNF= 335208 NShFF= 0 MinMC= 7 - NShCPU= 335208 NBCPU= 7531 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 172878 NShNF= 172878 NShFF= 0 MinMC= 7 - NShCPU= 172878 NBCPU= 3740 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 212768 NShNF= 212768 NShFF= 0 MinMC= 7 - NShCPU= 212768 NBCPU= 4737 AvBCPU= 44.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 157723 NShNF= 157723 NShFF= 0 MinMC= 7 - NShCPU= 157723 NBCPU= 3972 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 169635 NShNF= 169635 NShFF= 0 MinMC= 7 - NShCPU= 169635 NBCPU= 4663 AvBCPU= 36.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 201117 NShNF= 201117 NShFF= 0 MinMC= 7 - NShCPU= 201117 NBCPU= 4854 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 220816 NShNF= 220816 NShFF= 0 MinMC= 7 - NShCPU= 220816 NBCPU= 4739 AvBCPU= 46.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 170511 NShNF= 170511 NShFF= 0 MinMC= 7 - NShCPU= 170511 NBCPU= 4139 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 149946 NShNF= 149946 NShFF= 0 MinMC= 7 - NShCPU= 149946 NBCPU= 3930 AvBCPU= 38.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 211656 NShNF= 211656 NShFF= 0 MinMC= 7 - NShCPU= 211656 NBCPU= 4765 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 155659 NShNF= 155659 NShFF= 0 MinMC= 7 - NShCPU= 155659 NBCPU= 3862 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 181466 NShNF= 181466 NShFF= 0 MinMC= 7 - NShCPU= 181466 NBCPU= 4520 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 170602 NShNF= 170602 NShFF= 0 MinMC= 7 - NShCPU= 170602 NBCPU= 4207 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 211672 NShNF= 211672 NShFF= 0 MinMC= 7 - NShCPU= 211672 NBCPU= 4750 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 178364 NShNF= 178364 NShFF= 0 MinMC= 7 - NShCPU= 178364 NBCPU= 4380 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5681153 LenVP= 33472102 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 6 9660 of 11328 points in 11 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 8178 of 8878 points in 9 batches and 28 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10954 of 12614 points in 13 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11267 of 12474 points in 11 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10735 of 12052 points in 13 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 8798 of 9538 points in 9 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 12162 of 13564 points in 11 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10664 of 11828 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 15755 of 17110 points in 15 batches and 90 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11154 of 12916 points in 13 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11961 of 12874 points in 12 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 9607 of 10128 points in 9 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9761 of 10752 points in 11 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 8405 of 8892 points in 9 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 8158 of 8892 points in 9 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 18719 of 19836 points in 15 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10115 of 10648 points in 10 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11052 of 12824 points in 14 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 19008 of 20508 points in 18 batches and 119 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 9368 of 9700 points in 7 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -4.618981654287D-01 Y= 6.123205426325D-01 Z= 4.956126992137D-01 - I= 1 X= -1.361062155616D-03 Y= -7.923187414240D-04 Z= 4.692095785983D-04 - I= 2 X= 6.463064341018D-04 Y= -8.950117653193D-04 Z= -8.475608907652D-04 - I= 3 X= -6.216411023163D-04 Y= -1.641475534119D-03 Z= -1.121008264297D-03 - I= 4 X= -6.411197200746D-04 Y= 1.039757545650D-03 Z= 2.400276878270D-03 - I= 5 X= 1.169870751907D-04 Y= -4.287406255697D-04 Z= -1.282297258747D-04 - I= 6 X= 1.681879542104D-05 Y= 5.619671995261D-05 Z= 3.304197592558D-04 - I= 7 X= -1.935338579582D-04 Y= 1.971044112081D-04 Z= -2.141307200274D-04 - I= 8 X= -6.087762498643D-04 Y= -8.948646525765D-06 Z= -8.177573426149D-05 - I= 9 X= 1.247314528385D-04 Y= 2.483180904189D-04 Z= -1.220953662707D-04 - I= 10 X= 1.245422683450D-03 Y= 1.094379295153D-03 Z= 5.274697339397D-04 - I= 11 X= 1.275866644786D-03 Y= 1.130739250651D-03 Z= -1.212575248524D-03 - Leave Link 703 at Thu May 23 13:51:33 2019, MaxMem= 671088640 cpu: 87.5 elap: 4.4 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-4.61898165D-01 6.12320543D-01 4.95612699D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001361062 -0.000792319 0.000469210 - 2 8 0.000646306 -0.000895012 -0.000847561 - 3 6 -0.000621641 -0.001641476 -0.001121008 - 4 6 -0.000641120 0.001039758 0.002400277 - 5 1 0.000116987 -0.000428741 -0.000128230 - 6 1 0.000016819 0.000056197 0.000330420 - 7 1 -0.000193534 0.000197104 -0.000214131 - 8 1 -0.000608776 -0.000008949 -0.000081776 - 9 1 0.000124731 0.000248318 -0.000122095 - 10 1 0.001245423 0.001094379 0.000527470 - 11 1 0.001275867 0.001130739 -0.001212575 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002400277 RMS 0.000862528 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001388098 0.000478005 -0.000738317 - 2 8 0.000533771 -0.000959603 -0.000855200 - 3 6 -0.000797702 -0.001221597 -0.001486241 - 4 6 -0.000435652 0.002515970 0.000856483 - 5 1 0.000078610 -0.000172021 -0.000422110 - 6 1 0.000038373 0.000332488 0.000024443 - 7 1 -0.000189827 -0.000184163 0.000228489 - 8 1 -0.000611303 -0.000045939 0.000039668 - 9 1 0.000135752 -0.000107063 0.000249471 - 10 1 0.001347761 0.000546408 0.000954959 - 11 1 0.001288315 -0.001182485 0.001148355 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002515970 RMS 0.000862528 - Final forces over variables, Energy=-2.30711313D+02: - 5.89200577D-04-1.02316351D-04 3.16324166D-04-4.70991499D-04 - -3.90077579D-05 1.31327871D-04-1.21841154D-05-4.11605750D-05 - -9.63063316D-06-1.87377692D-04 7.99608350D-04-7.96746238D-04 - -1.54291579D-04-4.26856255D-05 5.45109731D-05 7.37847888D-06 - -1.75734930D-05 2.75469958D-05-3.03956667D-05 3.20790957D-04 - 9.56162589D-05-8.82402135D-04-6.96064634D-06 2.21392407D-04 - 2.84784711D-04-2.69008790D-05 5.20267048D-05-1.37940464D-04 - 1.78957920D-05 1.13474620D-04-1.54632376D-04 2.34591725D-05 - 1.27488407D-04-1.40618589D-04 3.74729596D-05 1.24563267D-04 - -1.43543729D-04 3.45478196D-05-9.11792151D-05-8.47827146D-05 - 1.62219199D-04 - Leave Link 716 at Thu May 23 13:51:33 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002143119 RMS 0.000693080 - Search for a saddle point. - Step number 18 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 13 14 17 18 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00509 -0.00045 0.00095 0.00223 0.00366 - Eigenvalues --- 0.00702 0.01881 0.03393 0.04397 0.04509 - Eigenvalues --- 0.04552 0.09029 0.11145 0.11453 0.11906 - Eigenvalues --- 0.12361 0.16142 0.16810 0.29755 0.33713 - Eigenvalues --- 0.33916 0.34282 0.34899 0.35147 0.36580 - Eigenvalues --- 0.48362 0.52503 - Eigenvectors required to have negative eigenvalues: - D2 A3 D1 D3 A16 - 1 -0.59983 0.50472 0.41231 -0.34544 -0.16347 - D13 R3 D14 D15 A2 - 1 0.13472 0.12968 0.12039 0.11680 0.06025 - Eigenvalue 2 is -4.48D-04 should be greater than 0.000000 Eigenvector: - D1 D3 R3 A16 D15 - 1 0.60782 0.56943 -0.42473 0.16814 0.14217 - D14 A2 D13 A3 D2 - 1 0.13248 0.12914 0.11919 -0.11039 -0.05532 - RFO step: Lambda0=5.886194873D-06 Lambda=-7.28977921D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.746 - Iteration 1 RMS(Cart)= 0.04814308 RMS(Int)= 0.04929173 - Iteration 2 RMS(Cart)= 0.02871984 RMS(Int)= 0.00964153 - Iteration 3 RMS(Cart)= 0.00834569 RMS(Int)= 0.00740477 - Iteration 4 RMS(Cart)= 0.00018053 RMS(Int)= 0.00740346 - Iteration 5 RMS(Cart)= 0.00000377 RMS(Int)= 0.00740346 - Iteration 6 RMS(Cart)= 0.00000011 RMS(Int)= 0.00740346 - ITry= 1 IFail=0 DXMaxC= 3.01D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47205 -0.00080 0.00000 0.00100 0.00100 2.47306 - R2 1.83755 0.00012 0.00000 -0.00019 -0.00019 1.83736 - R3 5.19740 0.00072 0.00000 0.22599 0.22599 5.42339 - R4 2.87545 0.00149 0.00000 0.00527 0.00527 2.88071 - R5 2.05969 0.00011 0.00000 -0.00001 -0.00001 2.05968 - R6 2.05961 -0.00001 0.00000 0.00004 0.00004 2.05965 - R7 2.05946 -0.00009 0.00000 -0.00019 -0.00019 2.05928 - R8 2.05811 -0.00023 0.00000 0.00045 0.00045 2.05856 - R9 2.05930 0.00012 0.00000 0.00037 0.00037 2.05967 - R10 2.05740 0.00063 0.00000 0.00118 0.00118 2.05858 - A1 1.85837 -0.00145 0.00000 -0.04787 -0.01549 1.84288 - A2 1.30352 0.00131 0.00000 -0.08650 -0.05423 1.24929 - A3 2.85843 0.00027 0.00000 0.15654 0.14474 3.00317 - A4 1.94628 0.00038 0.00000 -0.00094 -0.00094 1.94534 - A5 1.93470 0.00004 0.00000 -0.00141 -0.00141 1.93329 - A6 1.94127 -0.00024 0.00000 0.00129 0.00129 1.94255 - A7 1.88222 -0.00017 0.00000 -0.00014 -0.00014 1.88208 - A8 1.87807 -0.00005 0.00000 0.00054 0.00054 1.87861 - A9 1.87843 0.00004 0.00000 0.00073 0.00073 1.87916 - A10 1.94945 -0.00118 0.00000 -0.01738 -0.01729 1.93216 - A11 1.93908 0.00021 0.00000 0.00913 0.00891 1.94799 - A12 1.92047 0.00214 0.00000 0.02452 0.02439 1.94486 - A13 1.88866 0.00004 0.00000 -0.00902 -0.00901 1.87965 - A14 1.87853 -0.00057 0.00000 -0.01014 -0.01000 1.86853 - A15 1.88540 -0.00069 0.00000 0.00240 0.00205 1.88745 - A16 1.72283 0.00134 0.00000 -0.02026 -0.02026 1.70257 - D1 1.60149 -0.00017 0.00000 -0.41371 -0.41502 1.18647 - D2 -2.67654 0.00034 0.00000 0.12763 0.13049 -2.54604 - D3 -0.99405 -0.00032 0.00000 -0.32305 -0.32591 -1.31996 - D4 1.14702 -0.00040 0.00000 -0.03531 -0.03528 1.11174 - D5 -0.96370 0.00022 0.00000 -0.01818 -0.01809 -0.98179 - D6 -3.05090 -0.00045 0.00000 -0.04296 -0.04307 -3.09397 - D7 -0.95035 -0.00046 0.00000 -0.03355 -0.03352 -0.98387 - D8 -3.06107 0.00016 0.00000 -0.01642 -0.01634 -3.07740 - D9 1.13492 -0.00051 0.00000 -0.04120 -0.04132 1.09360 - D10 -3.03960 -0.00037 0.00000 -0.03439 -0.03436 -3.07396 - D11 1.13286 0.00025 0.00000 -0.01725 -0.01717 1.11569 - D12 -0.95434 -0.00042 0.00000 -0.04204 -0.04215 -0.99649 - D13 -1.43561 0.00109 0.00000 0.02985 0.02991 -1.40570 - D14 0.69235 0.00058 0.00000 0.01698 0.01696 0.70931 - D15 2.72800 -0.00003 0.00000 0.00234 0.00230 2.73030 - Item Value Threshold Converged? - Maximum Force 0.002143 0.000450 NO - RMS Force 0.000693 0.000300 NO - Maximum Displacement 0.300662 0.001800 NO - RMS Displacement 0.084388 0.001200 NO - Predicted change in Energy=-4.905141D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:51:33 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.391021 -0.493287 -0.659467 - 2 8 0 1.997722 -0.005881 0.392677 - 3 6 0 -2.121839 0.180553 -0.374771 - 4 6 0 -1.377585 -0.159149 0.911506 - 5 1 0 -2.937044 -0.518708 -0.560327 - 6 1 0 -1.449228 0.144121 -1.231620 - 7 1 0 -2.549200 1.182072 -0.332128 - 8 1 0 -0.897171 -1.133645 0.832611 - 9 1 0 -2.050393 -0.189871 1.768436 - 10 1 0 2.080780 -0.949304 -1.170957 - 11 1 0 -0.593682 0.567527 1.121586 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308685 0.000000 - 3 C 3.588216 4.194582 0.000000 - 4 C 3.200747 3.418388 1.524408 0.000000 - 5 H 4.329275 5.052042 1.089935 2.174279 0.000000 - 6 H 2.966591 3.813437 1.089918 2.165662 1.761696 - 7 H 4.294102 4.755110 1.089723 2.172137 1.759305 - 8 H 2.805740 3.137802 2.164417 1.089341 2.545488 - 9 H 4.222571 4.279463 2.176156 1.089929 2.513449 - 10 H 0.972287 1.828085 4.424081 4.113549 5.073149 - 11 H 2.869934 2.752359 2.173499 1.089355 3.082221 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759649 0.000000 - 8 H 2.489679 3.073819 0.000000 - 9 H 3.077870 2.558008 1.759659 0.000000 - 10 H 3.695973 5.165570 3.593948 5.126730 0.000000 - 11 H 2.539450 2.512966 1.752027 1.764674 3.835267 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 4.60D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.530055 0.607592 0.178308 - 2 8 0 -2.011866 -0.523170 -0.271017 - 3 6 0 2.039991 0.557794 -0.178882 - 4 6 0 1.365797 -0.755607 0.200935 - 5 1 0 2.774283 0.859634 0.567888 - 6 1 0 1.305282 1.358005 -0.267118 - 7 1 0 2.556125 0.475766 -1.135111 - 8 1 0 0.796670 -0.643819 1.123032 - 9 1 0 2.094777 -1.550917 0.355900 - 10 1 0 -2.293324 1.094167 0.533282 - 11 1 0 0.666834 -1.081329 -0.568514 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.3784792 2.4453887 2.2034965 - Leave Link 202 at Thu May 23 13:51:33 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.7006935825 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:51:33 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.04D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:51:34 2019, MaxMem= 671088640 cpu: 5.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:51:34 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999979 0.002810 0.002783 -0.005210 Ang= 0.75 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652623220056 - Leave Link 401 at Thu May 23 13:51:34 2019, MaxMem= 671088640 cpu: 12.6 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.697267507269 - DIIS: error= 6.44D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.697267507269 IErMin= 1 ErrMin= 6.44D-03 - ErrMax= 6.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-02 BMatP= 3.24D-02 - IDIUse=3 WtCom= 9.36D-01 WtEn= 6.44D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.009 Goal= None Shift= 0.000 - Gap= 0.983 Goal= None Shift= 0.000 - GapD= 0.983 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.80D-04 MaxDP=1.23D-02 OVMax= 4.69D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.710034244902 Delta-E= -0.012766737634 Rises=F Damp=F - DIIS: error= 1.86D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.710034244902 IErMin= 2 ErrMin= 1.86D-03 - ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-03 BMatP= 3.24D-02 - IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 - Coeff-Com: -0.171D+00 0.117D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.168D+00 0.117D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.29D-04 MaxDP=4.31D-03 DE=-1.28D-02 OVMax= 2.12D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711183927479 Delta-E= -0.001149682577 Rises=F Damp=F - DIIS: error= 7.37D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711183927479 IErMin= 3 ErrMin= 7.37D-04 - ErrMax= 7.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 1.52D-03 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.37D-03 - Coeff-Com: -0.355D-01 0.970D-01 0.938D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.352D-01 0.963D-01 0.939D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.20D-05 MaxDP=1.83D-03 DE=-1.15D-03 OVMax= 8.51D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711316184600 Delta-E= -0.000132257121 Rises=F Damp=F - DIIS: error= 4.25D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711316184600 IErMin= 4 ErrMin= 4.25D-04 - ErrMax= 4.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-05 BMatP= 1.89D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.25D-03 - Coeff-Com: 0.211D-01-0.198D+00 0.314D+00 0.863D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.210D-01-0.197D+00 0.312D+00 0.864D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.09D-05 MaxDP=1.16D-03 DE=-1.32D-04 OVMax= 8.41D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711382794864 Delta-E= -0.000066610264 Rises=F Damp=F - DIIS: error= 3.57D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711382794864 IErMin= 5 ErrMin= 3.57D-04 - ErrMax= 3.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 7.14D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.57D-03 - Coeff-Com: 0.205D-02 0.114D-01-0.146D+00-0.742D-01 0.121D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.205D-02 0.113D-01-0.146D+00-0.739D-01 0.121D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.78D-05 MaxDP=1.30D-03 DE=-6.66D-05 OVMax= 9.20D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711424664421 Delta-E= -0.000041869557 Rises=F Damp=F - DIIS: error= 2.86D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711424664421 IErMin= 6 ErrMin= 2.86D-04 - ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 1.79D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 - Coeff-Com: -0.818D-02 0.946D-01-0.233D+00-0.411D+00 0.815D+00 0.742D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.816D-02 0.943D-01-0.232D+00-0.410D+00 0.813D+00 0.743D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.39D-05 MaxDP=1.11D-03 DE=-4.19D-05 OVMax= 8.15D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711454510559 Delta-E= -0.000029846138 Rises=F Damp=F - DIIS: error= 2.30D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711454510559 IErMin= 7 ErrMin= 2.30D-04 - ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-06 BMatP= 1.54D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 - Coeff-Com: -0.428D-03-0.209D-01 0.134D+00 0.107D+00-0.955D+00-0.390D-01 - Coeff-Com: 0.177D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.427D-03-0.209D-01 0.134D+00 0.107D+00-0.953D+00-0.389D-01 - Coeff: 0.177D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.08D-05 MaxDP=2.00D-03 DE=-2.98D-05 OVMax= 1.42D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711492183207 Delta-E= -0.000037672648 Rises=F Damp=F - DIIS: error= 1.44D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711492183207 IErMin= 8 ErrMin= 1.44D-04 - ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-06 BMatP= 7.06D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 - Coeff-Com: 0.655D-02-0.784D-01 0.194D+00 0.366D+00-0.564D+00-0.736D+00 - Coeff-Com: -0.277D+00 0.209D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.654D-02-0.783D-01 0.194D+00 0.366D+00-0.563D+00-0.735D+00 - Coeff: -0.276D+00 0.209D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.61D-05 MaxDP=2.86D-03 DE=-3.77D-05 OVMax= 1.95D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711519545519 Delta-E= -0.000027362312 Rises=F Damp=F - DIIS: error= 4.05D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711519545519 IErMin= 9 ErrMin= 4.05D-05 - ErrMax= 4.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-07 BMatP= 3.23D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.656D-03-0.239D-02-0.176D-01 0.155D-01 0.210D+00-0.121D+00 - Coeff-Com: -0.494D+00 0.241D+00 0.117D+01 - Coeff: 0.656D-03-0.239D-02-0.176D-01 0.155D-01 0.210D+00-0.121D+00 - Coeff: -0.494D+00 0.241D+00 0.117D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.00D-05 MaxDP=1.04D-03 DE=-2.74D-05 OVMax= 6.93D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711522408117 Delta-E= -0.000002862597 Rises=F Damp=F - DIIS: error= 1.08D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711522408117 IErMin=10 ErrMin= 1.08D-05 - ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-08 BMatP= 5.07D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.920D-03 0.126D-01-0.403D-01-0.565D-01 0.170D+00 0.848D-01 - Coeff-Com: -0.140D+00-0.265D+00 0.432D+00 0.803D+00 - Coeff: -0.920D-03 0.126D-01-0.403D-01-0.565D-01 0.170D+00 0.848D-01 - Coeff: -0.140D+00-0.265D+00 0.432D+00 0.803D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.35D-06 MaxDP=2.26D-04 DE=-2.86D-06 OVMax= 1.50D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 11 Pass 1 IDiag 1: - E= -230.711518727266 Delta-E= 0.000003680850 Rises=F Damp=F - DIIS: error= 2.27D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711518727266 IErMin= 1 ErrMin= 2.27D-05 - ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-07 BMatP= 7.03D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.35D-06 MaxDP=2.26D-04 DE= 3.68D-06 OVMax= 6.86D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711518850276 Delta-E= -0.000000123010 Rises=F Damp=F - DIIS: error= 3.48D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711518850276 IErMin= 2 ErrMin= 3.48D-06 - ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 7.03D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.370D-01 0.104D+01 - Coeff: -0.370D-01 0.104D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.81D-07 MaxDP=2.35D-05 DE=-1.23D-07 OVMax= 4.16D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711518853754 Delta-E= -0.000000003478 Rises=F Damp=F - DIIS: error= 3.25D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711518853754 IErMin= 3 ErrMin= 3.25D-06 - ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-09 BMatP= 1.15D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.292D-01 0.421D+00 0.608D+00 - Coeff: -0.292D-01 0.421D+00 0.608D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.30D-07 MaxDP=4.80D-06 DE=-3.48D-09 OVMax= 2.12D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711518855384 Delta-E= -0.000000001630 Rises=F Damp=F - DIIS: error= 1.28D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711518855384 IErMin= 4 ErrMin= 1.28D-06 - ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-10 BMatP= 5.72D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.123D-02-0.373D-01 0.141D+00 0.897D+00 - Coeff: -0.123D-02-0.373D-01 0.141D+00 0.897D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.04D-07 MaxDP=4.55D-06 DE=-1.63D-09 OVMax= 3.06D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711518856052 Delta-E= -0.000000000668 Rises=F Damp=F - DIIS: error= 1.22D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711518856052 IErMin= 5 ErrMin= 1.22D-06 - ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-10 BMatP= 6.46D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.434D-02-0.958D-01-0.272D-01 0.526D+00 0.593D+00 - Coeff: 0.434D-02-0.958D-01-0.272D-01 0.526D+00 0.593D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.71D-08 MaxDP=3.15D-06 DE=-6.68D-10 OVMax= 2.17D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711518856464 Delta-E= -0.000000000412 Rises=F Damp=F - DIIS: error= 1.13D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711518856464 IErMin= 6 ErrMin= 1.13D-06 - ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 4.44D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.111D-03 0.314D-01-0.785D-01-0.537D+00-0.998D-01 0.168D+01 - Coeff: -0.111D-03 0.314D-01-0.785D-01-0.537D+00-0.998D-01 0.168D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.55D-07 MaxDP=7.95D-06 DE=-4.12D-10 OVMax= 5.34D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711518857227 Delta-E= -0.000000000762 Rises=F Damp=F - DIIS: error= 8.88D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711518857227 IErMin= 7 ErrMin= 8.88D-07 - ErrMax= 8.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-11 BMatP= 1.78D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.339D-02 0.704D-01 0.346D-01-0.335D+00-0.432D+00-0.193D+00 - Coeff-Com: 0.186D+01 - Coeff: -0.339D-02 0.704D-01 0.346D-01-0.335D+00-0.432D+00-0.193D+00 - Coeff: 0.186D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.13D-07 MaxDP=1.10D-05 DE=-7.62D-10 OVMax= 7.40D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711518857914 Delta-E= -0.000000000688 Rises=F Damp=F - DIIS: error= 5.08D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711518857914 IErMin= 8 ErrMin= 5.08D-07 - ErrMax= 5.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 9.70D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.289D-03-0.126D-01 0.501D-01 0.270D+00 0.599D-01-0.989D+00 - Coeff-Com: 0.744D-01 0.155D+01 - Coeff: -0.289D-03-0.126D-01 0.501D-01 0.270D+00 0.599D-01-0.989D+00 - Coeff: 0.744D-01 0.155D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.71D-07 MaxDP=8.87D-06 DE=-6.88D-10 OVMax= 5.96D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711518858175 Delta-E= -0.000000000261 Rises=F Damp=F - DIIS: error= 1.76D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711518858175 IErMin= 9 ErrMin= 1.76D-07 - ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-12 BMatP= 3.54D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.111D-02-0.290D-01 0.887D-03 0.190D+00 0.188D+00-0.219D+00 - Coeff-Com: -0.629D+00 0.418D+00 0.108D+01 - Coeff: 0.111D-02-0.290D-01 0.887D-03 0.190D+00 0.188D+00-0.219D+00 - Coeff: -0.629D+00 0.418D+00 0.108D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.92D-08 MaxDP=3.54D-06 DE=-2.61D-10 OVMax= 2.39D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711518858206 Delta-E= -0.000000000031 Rises=F Damp=F - DIIS: error= 4.81D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711518858206 IErMin=10 ErrMin= 4.81D-08 - ErrMax= 4.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-13 BMatP= 7.63D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.981D-04 0.578D-03-0.781D-02-0.330D-01 0.877D-02 0.131D+00 - Coeff-Com: -0.340D-01-0.224D+00 0.734D-01 0.108D+01 - Coeff: 0.981D-04 0.578D-03-0.781D-02-0.330D-01 0.877D-02 0.131D+00 - Coeff: -0.340D-01-0.224D+00 0.734D-01 0.108D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.03D-08 MaxDP=4.88D-07 DE=-3.08D-11 OVMax= 3.34D-06 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711518858207 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 1.06D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711518858207 IErMin=11 ErrMin= 1.06D-08 - ErrMax= 1.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-14 BMatP= 6.72D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.114D-03 0.334D-02-0.281D-03-0.255D-01-0.156D-01 0.275D-01 - Coeff-Com: 0.754D-01-0.680D-01-0.122D+00 0.101D+00 0.102D+01 - Coeff: -0.114D-03 0.334D-02-0.281D-03-0.255D-01-0.156D-01 0.275D-01 - Coeff: 0.754D-01-0.680D-01-0.122D+00 0.101D+00 0.102D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.73D-09 MaxDP=7.70D-08 DE=-1.02D-12 OVMax= 4.19D-07 - - SCF Done: E(UM062X) = -230.711518858 A.U. after 21 cycles - NFock= 21 Conv=0.17D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294985444181D+02 PE=-7.805327159504D+02 EE= 2.006219590916D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 13:52:25 2019, MaxMem= 671088640 cpu: 699.1 elap: 51.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 1.73D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711740 working-precision words and 3243 shell-pairs - IPart= 0 NShTot= 3243 NBatch= 63 AvBLen= 51.5 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462281 working-precision words and 3371 shell-pairs - PRISM was handed 33462281 working-precision words and 3371 shell-pairs - PRISM was handed 33462281 working-precision words and 3371 shell-pairs - PRISM was handed 33462281 working-precision words and 3371 shell-pairs - PRISM was handed 33462281 working-precision words and 3371 shell-pairs - PRISM was handed 33462281 working-precision words and 3371 shell-pairs - PRISM was handed 33462281 working-precision words and 3371 shell-pairs - PRISM was handed 33462281 working-precision words and 3371 shell-pairs - PRISM was handed 33462281 working-precision words and 3371 shell-pairs - PRISM was handed 33462281 working-precision words and 3371 shell-pairs - PRISM was handed 33462281 working-precision words and 3371 shell-pairs - PRISM was handed 33462281 working-precision words and 3371 shell-pairs - PRISM was handed 33462281 working-precision words and 3371 shell-pairs - PRISM was handed 33462281 working-precision words and 3371 shell-pairs - PRISM was handed 33462281 working-precision words and 3371 shell-pairs - PRISM was handed 33462281 working-precision words and 3371 shell-pairs - PRISM was handed 33462281 working-precision words and 3371 shell-pairs - PRISM was handed 33462281 working-precision words and 3371 shell-pairs - PRISM was handed 33462281 working-precision words and 3371 shell-pairs - PRISM was handed 33462281 working-precision words and 3371 shell-pairs - IPart= 0 NShTot= 205 NBatch= 60 AvBLen= 3.4 - IPart= 1 NShTot= 201 NBatch= 57 AvBLen= 3.5 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 19 NShTot= 147 NBatch= 21 AvBLen= 7.0 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 4 NShTot= 180 NBatch= 36 AvBLen= 5.0 - IPart= 6 NShTot= 177 NBatch= 34 AvBLen= 5.2 - IPart= 7 NShTot= 173 NBatch= 30 AvBLen= 5.8 - IPart= 5 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 16 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 12 NShTot= 159 NBatch= 24 AvBLen= 6.6 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 3 NShTot= 188 NBatch= 44 AvBLen= 4.3 - IPart= 13 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 15 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 9 NShTot= 165 NBatch= 27 AvBLen= 6.1 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476655 working-precision words and 3100 shell-pairs - PRISM was handed 33476655 working-precision words and 3100 shell-pairs - PRISM was handed 33476655 working-precision words and 3100 shell-pairs - PRISM was handed 33476655 working-precision words and 3100 shell-pairs - PRISM was handed 33476655 working-precision words and 3100 shell-pairs - PRISM was handed 33476655 working-precision words and 3100 shell-pairs - PRISM was handed 33476655 working-precision words and 3100 shell-pairs - PRISM was handed 33476655 working-precision words and 3100 shell-pairs - PRISM was handed 33476655 working-precision words and 3100 shell-pairs - PRISM was handed 33476655 working-precision words and 3100 shell-pairs - PRISM was handed 33476655 working-precision words and 3100 shell-pairs - PRISM was handed 33476655 working-precision words and 3100 shell-pairs - PRISM was handed 33476655 working-precision words and 3100 shell-pairs - PRISM was handed 33476655 working-precision words and 3100 shell-pairs - PRISM was handed 33476655 working-precision words and 3100 shell-pairs - PRISM was handed 33476655 working-precision words and 3100 shell-pairs - PRISM was handed 33476655 working-precision words and 3100 shell-pairs - PRISM was handed 33476655 working-precision words and 3100 shell-pairs - PRISM was handed 33476655 working-precision words and 3100 shell-pairs - PRISM was handed 33476655 working-precision words and 3100 shell-pairs - IPart= 2 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 0 NShTot= 2079 NBatch= 189 AvBLen= 11.0 - IPart= 1 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 17 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 3 NShTot= 1903 NBatch= 173 AvBLen= 11.0 - IPart= 11 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 13 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 16 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 4 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 19 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 18 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 12 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 14 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 8 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 5 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 10 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 15 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 9 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -5.257718678398D-01 Y= 6.598799382813D-01 Z= 3.696989935654D-01 - I= 1 X= 3.053012241574D+00 Y= 7.580187735617D+00 Z= 2.351162247253D+00 - I= 2 X= -6.477058453962D+00 Y= -9.415148772400D+00 Z= -4.003629039990D+00 - I= 3 X= 2.776069553979D+00 Y= 1.812507898861D+00 Z= -5.404930502599D-01 - I= 4 X= 1.988862559086D+00 Y= -2.443282140806D+00 Z= 6.453136146765D-01 - I= 5 X= 2.100753276712D+00 Y= 1.036235907493D+00 Z= 1.707767680588D+00 - I= 6 X= -1.294824175783D+00 Y= 2.437602842401D+00 Z= -3.340473418527D-01 - I= 7 X= 1.601816524925D+00 Y= 9.749704350038D-02 Z= -2.435652527068D+00 - I= 8 X= -1.223459523047D+00 Y= -1.161447544481D-01 Z= 2.520059432999D+00 - I= 9 X= 1.908489992629D+00 Y= -2.350864205019D+00 Z= 4.915712060680D-01 - I= 10 X= -2.927521347183D+00 Y= 2.619881076224D+00 Z= 1.535424573099D+00 - I= 11 X= -1.506140648930D+00 Y= -1.258472631423D+00 Z= -1.937476795514D+00 - Leave Link 701 at Thu May 23 13:52:26 2019, MaxMem= 671088640 cpu: 5.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:52:26 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670734071 working-precision words and 3243 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5260146 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472262 working-precision words and 3243 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472262 working-precision words and 3243 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472262 working-precision words and 3243 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472262 working-precision words and 3243 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472262 working-precision words and 3243 shell-pairs - PrismC was handed 33472262 working-precision words and 3243 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472262 working-precision words and 3243 shell-pairs - PrismC was handed 33472262 working-precision words and 3243 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472262 working-precision words and 3243 shell-pairs - PrismC was handed 33472262 working-precision words and 3243 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472262 working-precision words and 3243 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472262 working-precision words and 3243 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472262 working-precision words and 3243 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472262 working-precision words and 3243 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472262 working-precision words and 3243 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472262 working-precision words and 3243 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472262 working-precision words and 3243 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472262 working-precision words and 3243 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472262 working-precision words and 3243 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472262 working-precision words and 3243 shell-pairs - IPart= 14 NShTot= 180764 NShNF= 180764 NShFF= 0 MinMC= 7 - NShCPU= 180764 NBCPU= 3984 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 163613 NShNF= 163613 NShFF= 0 MinMC= 7 - NShCPU= 163613 NBCPU= 4035 AvBCPU= 40.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 206213 NShNF= 206213 NShFF= 0 MinMC= 7 - NShCPU= 206213 NBCPU= 4745 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 184429 NShNF= 184429 NShFF= 0 MinMC= 7 - NShCPU= 184429 NBCPU= 4740 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 366442 NShNF= 366442 NShFF= 0 MinMC= 7 - NShCPU= 366442 NBCPU= 8191 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 205364 NShNF= 205364 NShFF= 0 MinMC= 7 - NShCPU= 205364 NBCPU= 4969 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 176782 NShNF= 176782 NShFF= 0 MinMC= 7 - NShCPU= 176782 NBCPU= 4118 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 183451 NShNF= 183451 NShFF= 0 MinMC= 7 - NShCPU= 183451 NBCPU= 4832 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 197815 NShNF= 197815 NShFF= 0 MinMC= 7 - NShCPU= 197815 NBCPU= 4358 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 212820 NShNF= 212820 NShFF= 0 MinMC= 7 - NShCPU= 212820 NBCPU= 4973 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 157029 NShNF= 157029 NShFF= 0 MinMC= 7 - NShCPU= 157029 NBCPU= 3933 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 191906 NShNF= 191906 NShFF= 0 MinMC= 7 - NShCPU= 191906 NBCPU= 4583 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 203806 NShNF= 203806 NShFF= 0 MinMC= 7 - NShCPU= 203806 NBCPU= 4703 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 166829 NShNF= 166829 NShFF= 0 MinMC= 7 - NShCPU= 166829 NBCPU= 3838 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 184557 NShNF= 184557 NShFF= 0 MinMC= 7 - NShCPU= 184557 NBCPU= 4064 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 198631 NShNF= 198631 NShFF= 0 MinMC= 7 - NShCPU= 198631 NBCPU= 4517 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 170610 NShNF= 170610 NShFF= 0 MinMC= 7 - NShCPU= 170610 NBCPU= 4036 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 200157 NShNF= 200157 NShFF= 0 MinMC= 7 - NShCPU= 200157 NBCPU= 4738 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 381103 NShNF= 381103 NShFF= 0 MinMC= 7 - NShCPU= 381103 NBCPU= 8191 AvBCPU= 46.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 195779 NShNF= 195779 NShFF= 0 MinMC= 7 - NShCPU= 195779 NBCPU= 4824 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5664769 LenVP= 33472263 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 14 10713 of 11920 points in 10 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9789 of 10732 points in 10 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 9478 of 10514 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 12023 of 14202 points in 14 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 8347 of 8892 points in 9 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10587 of 11336 points in 11 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 9684 of 11054 points in 12 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10688 of 12410 points in 11 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 19391 of 20846 points in 17 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11322 of 12236 points in 9 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 9884 of 10662 points in 11 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 12558 of 14214 points in 13 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9369 of 9840 points in 9 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 20271 of 22076 points in 21 batches and 118 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10272 of 10866 points in 8 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10580 of 11378 points in 10 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10228 of 11048 points in 11 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 9675 of 10746 points in 11 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 9708 of 10416 points in 10 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10997 of 11968 points in 13 batches and 97 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -5.257718678398D-01 Y= 6.598799382813D-01 Z= 3.696989935654D-01 - I= 1 X= 2.465386553459D-04 Y= -4.602553148381D-05 Z= 1.413471316560D-04 - I= 2 X= -6.660146493420D-05 Y= 7.982421529285D-05 Z= 1.067568344144D-04 - I= 3 X= 3.104232641573D-04 Y= 5.796832057128D-04 Z= 3.941264263363D-04 - I= 4 X= 1.795490867271D-04 Y= -3.883551556543D-04 Z= -6.715648708884D-04 - I= 5 X= 1.830737393913D-04 Y= -2.264100398719D-05 Z= -1.264157384524D-04 - I= 6 X= -1.363516175257D-05 Y= 1.530520086073D-04 Z= 1.849733347342D-04 - I= 7 X= -2.629819091504D-04 Y= -1.044581384348D-05 Z= -4.653175651503D-05 - I= 8 X= 4.616999405904D-06 Y= 4.537192275035D-04 Z= -3.711554184305D-04 - I= 9 X= -3.303781084365D-04 Y= -2.735889225391D-04 Z= 6.275746840027D-04 - I= 10 X= -1.520412124782D-04 Y= -1.974027878910D-04 Z= -8.381850297390D-05 - I= 11 X= -9.856388832974D-05 Y= -3.278194417629D-04 Z= -1.552921238381D-04 - Leave Link 703 at Thu May 23 13:52:30 2019, MaxMem= 671088640 cpu: 93.4 elap: 4.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-5.25771868D-01 6.59879938D-01 3.69698994D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000246539 -0.000046026 0.000141347 - 2 8 -0.000066601 0.000079824 0.000106757 - 3 6 0.000310423 0.000579683 0.000394126 - 4 6 0.000179549 -0.000388355 -0.000671565 - 5 1 0.000183074 -0.000022641 -0.000126416 - 6 1 -0.000013635 0.000153052 0.000184973 - 7 1 -0.000262982 -0.000010446 -0.000046532 - 8 1 0.000004617 0.000453719 -0.000371155 - 9 1 -0.000330378 -0.000273589 0.000627575 - 10 1 -0.000152041 -0.000197403 -0.000083819 - 11 1 -0.000098564 -0.000327819 -0.000155292 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000671565 RMS 0.000282737 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000252827 0.000115225 -0.000075370 - 2 8 -0.000050937 0.000117833 0.000075667 - 3 6 0.000387510 0.000406955 0.000521492 - 4 6 0.000091773 -0.000711676 -0.000345185 - 5 1 0.000169623 -0.000143420 -0.000025855 - 6 1 0.000014016 0.000196266 0.000138236 - 7 1 -0.000265904 -0.000023765 0.000012812 - 8 1 0.000010584 -0.000335535 0.000480565 - 9 1 -0.000298552 0.000632344 -0.000298091 - 10 1 -0.000173834 -0.000084430 -0.000178222 - 11 1 -0.000137105 -0.000169797 -0.000306051 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000711676 RMS 0.000282737 - Final forces over variables, Energy=-2.30711519D+02: - -8.02296950D-04 1.20827490D-04 7.16057078D-04 1.48958189D-03 - 1.10481562D-04-1.21616903D-05-9.23590761D-05-2.27659775D-04 - 1.17469238D-04 6.34844701D-04-1.45032615D-03 1.31243584D-03 - 2.68460663D-04 3.82671785D-04 3.60376472D-05-2.43264656D-04 - -1.74978796D-04-5.00355869D-05 3.76702341D-05-1.18159507D-03 - 2.12209534D-04 2.14311938D-03 3.86592108D-05-5.65798366D-04 - -6.93135155D-04 1.33629559D-03-1.65101452D-04 3.41315521D-04 - -3.24254216D-04-3.97390060D-04 2.19043541D-04-4.46436676D-04 - -4.56474415D-04 1.59959186D-04-5.05521031D-04-3.67294954D-04 - 2.49138647D-04-4.16341570D-04 1.09458207D-03 5.84154193D-04 - -2.62403531D-05 - Leave Link 716 at Thu May 23 13:52:30 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000725765 RMS 0.000257571 - Search for a saddle point. - Step number 19 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 18 19 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00584 0.00038 0.00115 0.00226 0.00477 - Eigenvalues --- 0.00649 0.01863 0.03421 0.04400 0.04509 - Eigenvalues --- 0.04552 0.09062 0.10739 0.11487 0.11907 - Eigenvalues --- 0.12377 0.16164 0.16825 0.29769 0.33715 - Eigenvalues --- 0.33916 0.34282 0.34899 0.35147 0.36581 - Eigenvalues --- 0.48349 0.52494 - Eigenvectors required to have negative eigenvalues: - D2 A3 D3 D1 A2 - 1 -0.56265 0.53396 -0.38090 0.33921 0.16936 - A16 D13 D14 D15 R3 - 1 -0.16442 0.14749 0.13452 0.13095 0.09176 - RFO step: Lambda0=4.622119799D-06 Lambda=-2.53099859D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.07689601 RMS(Int)= 0.00371121 - Iteration 2 RMS(Cart)= 0.00468783 RMS(Int)= 0.00005851 - Iteration 3 RMS(Cart)= 0.00001646 RMS(Int)= 0.00005304 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005304 - ITry= 1 IFail=0 DXMaxC= 1.87D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47306 0.00008 0.00000 0.00004 0.00004 2.47310 - R2 1.83736 0.00001 0.00000 0.00003 0.00003 1.83738 - R3 5.42339 0.00007 0.00000 -0.15144 -0.15144 5.27195 - R4 2.88071 -0.00060 0.00000 -0.00282 -0.00282 2.87790 - R5 2.05968 -0.00003 0.00000 0.00009 0.00009 2.05977 - R6 2.05965 -0.00011 0.00000 -0.00062 -0.00062 2.05902 - R7 2.05928 0.00008 0.00000 0.00027 0.00027 2.05954 - R8 2.05856 0.00027 0.00000 0.00073 0.00073 2.05929 - R9 2.05967 -0.00007 0.00000 -0.00019 -0.00019 2.05948 - R10 2.05858 -0.00018 0.00000 -0.00093 -0.00093 2.05765 - A1 1.84288 0.00016 0.00000 -0.00646 -0.00626 1.83662 - A2 1.24929 -0.00012 0.00000 0.00720 0.00740 1.25668 - A3 3.00317 0.00008 0.00000 -0.01129 -0.01135 2.99181 - A4 1.94534 -0.00015 0.00000 -0.00016 -0.00016 1.94518 - A5 1.93329 -0.00006 0.00000 0.00178 0.00178 1.93507 - A6 1.94255 0.00017 0.00000 -0.00113 -0.00113 1.94142 - A7 1.88208 0.00008 0.00000 0.00023 0.00023 1.88231 - A8 1.87861 -0.00001 0.00000 -0.00065 -0.00065 1.87795 - A9 1.87916 -0.00002 0.00000 -0.00008 -0.00008 1.87908 - A10 1.93216 0.00056 0.00000 0.01147 0.01150 1.94366 - A11 1.94799 -0.00032 0.00000 -0.00840 -0.00846 1.93952 - A12 1.94486 -0.00073 0.00000 -0.00973 -0.00978 1.93508 - A13 1.87965 0.00002 0.00000 0.00403 0.00406 1.88370 - A14 1.86853 0.00014 0.00000 0.00515 0.00518 1.87371 - A15 1.88745 0.00036 0.00000 -0.00180 -0.00192 1.88553 - A16 1.70257 0.00023 0.00000 0.09031 0.09031 1.79288 - D1 1.18647 0.00006 0.00000 0.03550 0.03550 1.22197 - D2 -2.54604 -0.00008 0.00000 0.01580 0.01582 -2.53022 - D3 -1.31996 -0.00002 0.00000 0.05413 0.05410 -1.26585 - D4 1.11174 -0.00011 0.00000 -0.06212 -0.06212 1.04963 - D5 -0.98179 -0.00031 0.00000 -0.06937 -0.06934 -1.05113 - D6 -3.09397 -0.00004 0.00000 -0.05442 -0.05446 3.13476 - D7 -0.98387 -0.00007 0.00000 -0.06349 -0.06349 -1.04737 - D8 -3.07740 -0.00027 0.00000 -0.07075 -0.07072 3.13506 - D9 1.09360 0.00000 0.00000 -0.05580 -0.05584 1.03776 - D10 -3.07396 -0.00011 0.00000 -0.06383 -0.06383 -3.13779 - D11 1.11569 -0.00031 0.00000 -0.07108 -0.07105 1.04465 - D12 -0.99649 -0.00004 0.00000 -0.05613 -0.05617 -1.05265 - D13 -1.40570 0.00008 0.00000 0.10093 0.10095 -1.30475 - D14 0.70931 0.00042 0.00000 0.11254 0.11254 0.82185 - D15 2.73030 0.00069 0.00000 0.11898 0.11897 2.84927 - Item Value Threshold Converged? - Maximum Force 0.000726 0.000450 NO - RMS Force 0.000258 0.000300 YES - Maximum Displacement 0.186848 0.001800 NO - RMS Displacement 0.075282 0.001200 NO - Predicted change in Energy=-1.379163D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:52:30 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.371366 -0.430424 -0.684383 - 2 8 0 1.988018 -0.021736 0.395167 - 3 6 0 -2.091445 0.163624 -0.377236 - 4 6 0 -1.391666 -0.179836 0.931053 - 5 1 0 -2.927725 -0.508256 -0.570304 - 6 1 0 -1.401950 0.088675 -1.217583 - 7 1 0 -2.482917 1.180614 -0.360365 - 8 1 0 -0.996047 -1.195086 0.915004 - 9 1 0 -2.076075 -0.099794 1.775391 - 10 1 0 2.055984 -0.865663 -1.220324 - 11 1 0 -0.554162 0.492310 1.111127 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308707 0.000000 - 3 C 3.526796 4.156078 0.000000 - 4 C 3.210416 3.425555 1.522918 0.000000 - 5 H 4.301308 5.033225 1.089982 2.172881 0.000000 - 6 H 2.871419 3.755667 1.089588 2.165373 1.761614 - 7 H 4.189979 4.691027 1.089864 2.170119 1.759036 - 8 H 2.957599 3.248326 2.171607 1.089727 2.531651 - 9 H 4.247899 4.292779 2.168739 1.089829 2.528721 - 10 H 0.972300 1.823909 4.355617 4.121295 5.038613 - 11 H 2.789794 2.690635 2.164833 1.088861 3.076060 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759444 0.000000 - 8 H 2.522048 3.079172 0.000000 - 9 H 3.073736 2.523176 1.762495 0.000000 - 10 H 3.587210 5.052564 3.739390 5.160888 0.000000 - 11 H 2.510888 2.521736 1.755287 1.762967 3.754013 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 5.74D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.513887 0.609666 0.160969 - 2 8 0 -2.005849 -0.532621 -0.246298 - 3 6 0 1.997827 0.579444 -0.163443 - 4 6 0 1.384431 -0.770941 0.182221 - 5 1 0 2.761173 0.867264 0.559415 - 6 1 0 1.237429 1.359746 -0.174719 - 7 1 0 2.466304 0.559986 -1.147290 - 8 1 0 0.912036 -0.752719 1.164064 - 9 1 0 2.140497 -1.555834 0.188215 - 10 1 0 -2.271916 1.100120 0.521821 - 11 1 0 0.618814 -1.045938 -0.541537 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.1859054 2.4883304 2.2236398 - Leave Link 202 at Thu May 23 13:52:31 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.9378389295 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:52:31 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.07D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:52:31 2019, MaxMem= 671088640 cpu: 5.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:52:31 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999933 -0.010724 -0.003113 -0.003059 Ang= -1.33 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652850552320 - Leave Link 401 at Thu May 23 13:52:32 2019, MaxMem= 671088640 cpu: 10.8 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.706427847107 - DIIS: error= 4.64D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.706427847107 IErMin= 1 ErrMin= 4.64D-03 - ErrMax= 4.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-02 BMatP= 1.46D-02 - IDIUse=3 WtCom= 9.54D-01 WtEn= 4.64D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.006 Goal= None Shift= 0.000 - Gap= 0.983 Goal= None Shift= 0.000 - GapD= 0.983 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.21D-04 MaxDP=6.40D-03 OVMax= 2.05D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711290147947 Delta-E= -0.004862300841 Rises=F Damp=F - DIIS: error= 8.50D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711290147947 IErMin= 2 ErrMin= 8.50D-04 - ErrMax= 8.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-04 BMatP= 1.46D-02 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.50D-03 - Coeff-Com: -0.137D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.136D+00 0.114D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.68D-05 MaxDP=1.76D-03 DE=-4.86D-03 OVMax= 8.41D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711570145212 Delta-E= -0.000279997264 Rises=F Damp=F - DIIS: error= 4.49D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711570145212 IErMin= 3 ErrMin= 4.49D-04 - ErrMax= 4.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 4.66D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.49D-03 - Coeff-Com: -0.578D-01 0.374D+00 0.684D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.576D-01 0.373D+00 0.685D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.93D-05 MaxDP=7.75D-04 DE=-2.80D-04 OVMax= 2.78D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711589547112 Delta-E= -0.000019401900 Rises=F Damp=F - DIIS: error= 3.44D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711589547112 IErMin= 4 ErrMin= 3.44D-04 - ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-05 BMatP= 1.18D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03 - Coeff-Com: 0.136D-01-0.182D+00 0.444D+00 0.724D+00 - Coeff-En: 0.000D+00 0.000D+00 0.143D+00 0.857D+00 - Coeff: 0.136D-01-0.182D+00 0.443D+00 0.725D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.21D-05 MaxDP=3.88D-04 DE=-1.94D-05 OVMax= 2.27D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711604523938 Delta-E= -0.000014976826 Rises=F Damp=F - DIIS: error= 9.18D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711604523938 IErMin= 5 ErrMin= 9.18D-05 - ErrMax= 9.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 6.37D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.168D-02 0.191D-02-0.105D+00-0.944D-01 0.120D+01 - Coeff: 0.168D-02 0.191D-02-0.105D+00-0.944D-01 0.120D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.32D-06 MaxDP=1.57D-04 DE=-1.50D-05 OVMax= 1.18D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.711626515383 Delta-E= -0.000021991445 Rises=F Damp=F - DIIS: error= 3.20D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711626515383 IErMin= 1 ErrMin= 3.20D-05 - ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-07 BMatP= 9.11D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.32D-06 MaxDP=1.57D-04 DE=-2.20D-05 OVMax= 3.33D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.711626802617 Delta-E= -0.000000287235 Rises=F Damp=F - DIIS: error= 1.84D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711626802617 IErMin= 2 ErrMin= 1.84D-05 - ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-08 BMatP= 9.11D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.101D-01 0.101D+01 - Coeff: -0.101D-01 0.101D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.06D-07 MaxDP=2.63D-05 DE=-2.87D-07 OVMax= 1.82D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.711626852206 Delta-E= -0.000000049588 Rises=F Damp=F - DIIS: error= 8.20D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711626852206 IErMin= 3 ErrMin= 8.20D-06 - ErrMax= 8.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-08 BMatP= 7.29D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.657D-01 0.409D+00 0.657D+00 - Coeff: -0.657D-01 0.409D+00 0.657D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.03D-07 MaxDP=1.39D-05 DE=-4.96D-08 OVMax= 7.49D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.711626870584 Delta-E= -0.000000018378 Rises=F Damp=F - DIIS: error= 5.87D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711626870584 IErMin= 4 ErrMin= 5.87D-06 - ErrMax= 5.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 4.36D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.215D-01-0.145D+00 0.210D+00 0.957D+00 - Coeff: -0.215D-01-0.145D+00 0.210D+00 0.957D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.17D-07 MaxDP=1.70D-05 DE=-1.84D-08 OVMax= 1.01D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.711626881450 Delta-E= -0.000000010866 Rises=F Damp=F - DIIS: error= 3.39D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711626881450 IErMin= 5 ErrMin= 3.39D-06 - ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-09 BMatP= 1.18D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.120D-01-0.240D+00-0.127D+00 0.579D+00 0.776D+00 - Coeff: 0.120D-01-0.240D+00-0.127D+00 0.579D+00 0.776D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.27D-07 MaxDP=1.57D-05 DE=-1.09D-08 OVMax= 9.36D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.711626887099 Delta-E= -0.000000005649 Rises=F Damp=F - DIIS: error= 2.68D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711626887099 IErMin= 6 ErrMin= 2.68D-06 - ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 5.89D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.656D-02-0.463D-01-0.608D-01 0.339D-01 0.215D+00 0.851D+00 - Coeff: 0.656D-02-0.463D-01-0.608D-01 0.339D-01 0.215D+00 0.851D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.85D-07 MaxDP=9.45D-06 DE=-5.65D-09 OVMax= 6.26D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711626889457 Delta-E= -0.000000002358 Rises=F Damp=F - DIIS: error= 2.46D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711626889457 IErMin= 7 ErrMin= 2.46D-06 - ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-10 BMatP= 1.19D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.107D-01 0.150D+00 0.118D+00-0.304D+00-0.596D+00-0.858D+00 - Coeff-Com: 0.250D+01 - Coeff: -0.107D-01 0.150D+00 0.118D+00-0.304D+00-0.596D+00-0.858D+00 - Coeff: 0.250D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.76D-07 MaxDP=2.43D-05 DE=-2.36D-09 OVMax= 1.65D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711626894120 Delta-E= -0.000000004663 Rises=F Damp=F - DIIS: error= 1.61D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711626894120 IErMin= 8 ErrMin= 1.61D-06 - ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 7.55D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.429D-03-0.421D-01 0.984D-03 0.157D+00 0.922D-01-0.488D+00 - Coeff-Com: -0.117D+01 0.245D+01 - Coeff: 0.429D-03-0.421D-01 0.984D-03 0.157D+00 0.922D-01-0.488D+00 - Coeff: -0.117D+01 0.245D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.91D-07 MaxDP=3.52D-05 DE=-4.66D-09 OVMax= 2.40D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711626897249 Delta-E= -0.000000003129 Rises=F Damp=F - DIIS: error= 2.90D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711626897249 IErMin= 9 ErrMin= 2.90D-07 - ErrMax= 2.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 3.26D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.157D-02-0.343D-01-0.154D-01 0.909D-01 0.117D+00-0.190D-01 - Coeff-Com: -0.743D+00 0.742D+00 0.861D+00 - Coeff: 0.157D-02-0.343D-01-0.154D-01 0.909D-01 0.117D+00-0.190D-01 - Coeff: -0.743D+00 0.742D+00 0.861D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.31D-07 MaxDP=6.61D-06 DE=-3.13D-09 OVMax= 4.53D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711626897349 Delta-E= -0.000000000100 Rises=F Damp=F - DIIS: error= 5.77D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711626897349 IErMin=10 ErrMin= 5.77D-08 - ErrMax= 5.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-12 BMatP= 2.66D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.416D-03-0.613D-02-0.472D-02 0.104D-01 0.272D-01 0.459D-01 - Coeff-Com: -0.112D+00-0.146D-01 0.249D+00 0.804D+00 - Coeff: 0.416D-03-0.613D-02-0.472D-02 0.104D-01 0.272D-01 0.459D-01 - Coeff: -0.112D+00-0.146D-01 0.249D+00 0.804D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.36D-08 MaxDP=6.62D-07 DE=-1.00D-10 OVMax= 4.48D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711626897351 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 1.87D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711626897351 IErMin=11 ErrMin= 1.87D-08 - ErrMax= 1.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-13 BMatP= 2.58D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.168D-03 0.434D-02 0.145D-02-0.133D-01-0.121D-01 0.141D-01 - Coeff-Com: 0.931D-01-0.120D+00-0.851D-01 0.137D+00 0.981D+00 - Coeff: -0.168D-03 0.434D-02 0.145D-02-0.133D-01-0.121D-01 0.141D-01 - Coeff: 0.931D-01-0.120D+00-0.851D-01 0.137D+00 0.981D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.23D-09 MaxDP=1.19D-07 DE=-1.59D-12 OVMax= 7.79D-07 - - SCF Done: E(UM062X) = -230.711626897 A.U. after 16 cycles - NFock= 16 Conv=0.32D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295029222305D+02 PE=-7.810065131702D+02 EE= 2.008541251128D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 13:53:12 2019, MaxMem= 671088640 cpu: 585.0 elap: 41.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.23D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711522 working-precision words and 3246 shell-pairs - IPart= 0 NShTot= 3246 NBatch= 62 AvBLen= 52.4 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462173 working-precision words and 3371 shell-pairs - PRISM was handed 33462173 working-precision words and 3371 shell-pairs - PRISM was handed 33462173 working-precision words and 3371 shell-pairs - PRISM was handed 33462173 working-precision words and 3371 shell-pairs - PRISM was handed 33462173 working-precision words and 3371 shell-pairs - PRISM was handed 33462173 working-precision words and 3371 shell-pairs - PRISM was handed 33462173 working-precision words and 3371 shell-pairs - PRISM was handed 33462173 working-precision words and 3371 shell-pairs - PRISM was handed 33462173 working-precision words and 3371 shell-pairs - PRISM was handed 33462173 working-precision words and 3371 shell-pairs - PRISM was handed 33462173 working-precision words and 3371 shell-pairs - PRISM was handed 33462173 working-precision words and 3371 shell-pairs - PRISM was handed 33462173 working-precision words and 3371 shell-pairs - PRISM was handed 33462173 working-precision words and 3371 shell-pairs - PRISM was handed 33462173 working-precision words and 3371 shell-pairs - PRISM was handed 33462173 working-precision words and 3371 shell-pairs - PRISM was handed 33462173 working-precision words and 3371 shell-pairs - PRISM was handed 33462173 working-precision words and 3371 shell-pairs - PRISM was handed 33462173 working-precision words and 3371 shell-pairs - PRISM was handed 33462173 working-precision words and 3371 shell-pairs - IPart= 4 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 0 NShTot= 206 NBatch= 61 AvBLen= 3.4 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 12 NShTot= 159 NBatch= 24 AvBLen= 6.6 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 1 NShTot= 203 NBatch= 59 AvBLen= 3.4 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 19 NShTot= 147 NBatch= 21 AvBLen= 7.0 - IPart= 10 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 3 NShTot= 189 NBatch= 45 AvBLen= 4.2 - IPart= 11 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 7 NShTot= 172 NBatch= 30 AvBLen= 5.7 - IPart= 9 NShTot= 167 NBatch= 28 AvBLen= 6.0 - IPart= 5 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 16 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 15 NShTot= 150 NBatch= 21 AvBLen= 7.1 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476479 working-precision words and 3103 shell-pairs - PRISM was handed 33476479 working-precision words and 3103 shell-pairs - PRISM was handed 33476479 working-precision words and 3103 shell-pairs - PRISM was handed 33476479 working-precision words and 3103 shell-pairs - PRISM was handed 33476479 working-precision words and 3103 shell-pairs - PRISM was handed 33476479 working-precision words and 3103 shell-pairs - PRISM was handed 33476479 working-precision words and 3103 shell-pairs - PRISM was handed 33476479 working-precision words and 3103 shell-pairs - PRISM was handed 33476479 working-precision words and 3103 shell-pairs - PRISM was handed 33476479 working-precision words and 3103 shell-pairs - PRISM was handed 33476479 working-precision words and 3103 shell-pairs - PRISM was handed 33476479 working-precision words and 3103 shell-pairs - PRISM was handed 33476479 working-precision words and 3103 shell-pairs - PRISM was handed 33476479 working-precision words and 3103 shell-pairs - PRISM was handed 33476479 working-precision words and 3103 shell-pairs - PRISM was handed 33476479 working-precision words and 3103 shell-pairs - PRISM was handed 33476479 working-precision words and 3103 shell-pairs - PRISM was handed 33476479 working-precision words and 3103 shell-pairs - PRISM was handed 33476479 working-precision words and 3103 shell-pairs - PRISM was handed 33476479 working-precision words and 3103 shell-pairs - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 19 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 10 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 1 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 16 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 11 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 9 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 0 NShTot= 2090 NBatch= 190 AvBLen= 11.0 - IPart= 2 NShTot= 1914 NBatch= 174 AvBLen= 11.0 - IPart= 5 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 18 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 4 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 3 NShTot= 1892 NBatch= 172 AvBLen= 11.0 - IPart= 12 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 14 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 15 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 13 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -5.194356244281D-01 Y= 6.652918277870D-01 Z= 3.613263872809D-01 - I= 1 X= 3.098966265149D+00 Y= 7.629717145442D+00 Z= 2.009341248753D+00 - I= 2 X= -6.579538299167D+00 Y= -9.506340558352D+00 Z= -3.629853438595D+00 - I= 3 X= 2.758117692370D+00 Y= 1.857823645596D+00 Z= -5.216048564042D-01 - I= 4 X= 2.016419896042D+00 Y= -2.480211550798D+00 Z= 6.978448047894D-01 - I= 5 X= 2.153372488562D+00 Y= 1.011639752976D+00 Z= 1.663340674226D+00 - I= 6 X= -1.358966801600D+00 Y= 2.409419179687D+00 Z= -1.308934282081D-01 - I= 7 X= 1.488735047028D+00 Y= 2.621936973082D-01 Z= -2.501072566317D+00 - I= 8 X= -1.004268751961D+00 Y= -3.608273470611D-01 Z= 2.651398096922D+00 - I= 9 X= 1.991547513025D+00 Y= -2.324687196553D+00 Z= 7.031954073721D-02 - I= 10 X= -2.926098162415D+00 Y= 2.634127400155D+00 Z= 1.536076063773D+00 - I= 11 X= -1.638286887034D+00 Y= -1.132854168400D+00 Z= -1.844896139675D+00 - Leave Link 701 at Thu May 23 13:53:13 2019, MaxMem= 671088640 cpu: 5.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:53:13 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670733922 working-precision words and 3248 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5276376 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472209 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472209 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472209 working-precision words and 3248 shell-pairs - PrismC was handed 33472209 working-precision words and 3248 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472209 working-precision words and 3248 shell-pairs - PrismC was handed 33472209 working-precision words and 3248 shell-pairs - PrismC was handed 33472209 working-precision words and 3248 shell-pairs - PrismC was handed 33472209 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472209 working-precision words and 3248 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472209 working-precision words and 3248 shell-pairs - PrismC was handed 33472209 working-precision words and 3248 shell-pairs - PrismC was handed 33472209 working-precision words and 3248 shell-pairs - PrismC was handed 33472209 working-precision words and 3248 shell-pairs - PrismC was handed 33472209 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472209 working-precision words and 3248 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472209 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472209 working-precision words and 3248 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472209 working-precision words and 3248 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472209 working-precision words and 3248 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472209 working-precision words and 3248 shell-pairs - IPart= 16 NShTot= 195817 NShNF= 195817 NShFF= 0 MinMC= 7 - NShCPU= 195817 NBCPU= 4327 AvBCPU= 45.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 206749 NShNF= 206749 NShFF= 0 MinMC= 7 - NShCPU= 206749 NBCPU= 5146 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 198566 NShNF= 198566 NShFF= 0 MinMC= 7 - NShCPU= 198566 NBCPU= 4645 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 198640 NShNF= 198640 NShFF= 0 MinMC= 7 - NShCPU= 198640 NBCPU= 4732 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 225234 NShNF= 225234 NShFF= 0 MinMC= 7 - NShCPU= 225234 NBCPU= 4921 AvBCPU= 45.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 209926 NShNF= 209926 NShFF= 0 MinMC= 7 - NShCPU= 209926 NBCPU= 4935 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 206495 NShNF= 206495 NShFF= 0 MinMC= 7 - NShCPU= 206495 NBCPU= 4641 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 208871 NShNF= 208871 NShFF= 0 MinMC= 7 - NShCPU= 208871 NBCPU= 4826 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 214009 NShNF= 214009 NShFF= 0 MinMC= 7 - NShCPU= 214009 NBCPU= 4944 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 209497 NShNF= 209497 NShFF= 0 MinMC= 7 - NShCPU= 209497 NBCPU= 4963 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 212321 NShNF= 212321 NShFF= 0 MinMC= 7 - NShCPU= 212321 NBCPU= 4725 AvBCPU= 44.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 211772 NShNF= 211772 NShFF= 0 MinMC= 7 - NShCPU= 211772 NBCPU= 4829 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 218841 NShNF= 218841 NShFF= 0 MinMC= 7 - NShCPU= 218841 NBCPU= 5079 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 204456 NShNF= 204456 NShFF= 0 MinMC= 7 - NShCPU= 204456 NBCPU= 4688 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 206155 NShNF= 206155 NShFF= 0 MinMC= 7 - NShCPU= 206155 NBCPU= 4651 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 220832 NShNF= 220832 NShFF= 0 MinMC= 7 - NShCPU= 220832 NBCPU= 5088 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 212097 NShNF= 212097 NShFF= 0 MinMC= 7 - NShCPU= 212097 NBCPU= 5184 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 205402 NShNF= 205402 NShFF= 0 MinMC= 7 - NShCPU= 205402 NBCPU= 5096 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 202555 NShNF= 202555 NShFF= 0 MinMC= 7 - NShCPU= 202555 NBCPU= 4748 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 178742 NShNF= 178742 NShFF= 0 MinMC= 7 - NShCPU= 178742 NBCPU= 4658 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5682177 LenVP= 33472210 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 0 10012 of 10780 points in 9 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9837 of 11308 points in 13 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11805 of 13128 points in 12 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10612 of 11540 points in 9 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 12849 of 14230 points in 12 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10119 of 11968 points in 14 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11975 of 13618 points in 13 batches and 100 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 9942 of 10676 points in 11 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 12007 of 13786 points in 14 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10780 of 11378 points in 10 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10405 of 11034 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10949 of 11336 points in 8 batches and 43 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10119 of 10662 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10704 of 11308 points in 10 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11023 of 12348 points in 12 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 11901 of 12980 points in 12 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11822 of 12306 points in 10 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11597 of 12552 points in 10 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 13145 of 14188 points in 13 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 13900 of 16230 points in 16 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -5.194356244281D-01 Y= 6.652918277870D-01 Z= 3.613263872809D-01 - I= 1 X= 1.220344190303D-03 Y= 7.021692774334D-05 Z= -1.097139431772D-04 - I= 2 X= -3.393897263377D-04 Y= 6.502404996951D-04 Z= 4.473735669128D-04 - I= 3 X= -1.352349730808D-04 Y= -5.142255237378D-04 Z= -4.551823753887D-04 - I= 4 X= -2.184111707750D-04 Y= 1.427870918822D-04 Z= 9.691480678208D-04 - I= 5 X= -2.226765532232D-05 Y= -7.847326739774D-05 Z= -1.251380131073D-06 - I= 6 X= -3.315411545302D-05 Y= -2.808526614251D-05 Z= 1.856620178911D-05 - I= 7 X= 2.146257140190D-05 Y= 4.871834052717D-05 Z= -1.962903169161D-05 - I= 8 X= -9.501086632380D-05 Y= -1.111887057389D-04 Z= 1.200742326235D-05 - I= 9 X= 4.665755281796D-05 Y= 1.409658168789D-04 Z= -2.275424534583D-04 - I= 10 X= -7.064813850439D-04 Y= -7.824348623213D-04 Z= -2.786541539026D-04 - I= 11 X= 2.614855777405D-04 Y= 4.614789486388D-04 Z= -3.551219221074D-04 - Leave Link 703 at Thu May 23 13:53:18 2019, MaxMem= 671088640 cpu: 109.9 elap: 5.5 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-5.19435624D-01 6.65291828D-01 3.61326387D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001220344 0.000070217 -0.000109714 - 2 8 -0.000339390 0.000650240 0.000447374 - 3 6 -0.000135235 -0.000514226 -0.000455182 - 4 6 -0.000218411 0.000142787 0.000969148 - 5 1 -0.000022268 -0.000078473 -0.000001251 - 6 1 -0.000033154 -0.000028085 0.000018566 - 7 1 0.000021463 0.000048718 -0.000019629 - 8 1 -0.000095011 -0.000111189 0.000012007 - 9 1 0.000046658 0.000140966 -0.000227542 - 10 1 -0.000706481 -0.000782435 -0.000278654 - 11 1 0.000261486 0.000461479 -0.000355122 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001220344 RMS 0.000406220 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001210490 -0.000200551 -0.000026492 - 2 8 -0.000248601 0.000494985 0.000656756 - 3 6 -0.000211906 -0.000461469 -0.000481715 - 4 6 -0.000133518 0.000987528 0.000119587 - 5 1 -0.000028942 -0.000002330 -0.000076239 - 6 1 -0.000033984 0.000020046 -0.000025999 - 7 1 0.000024057 -0.000019473 0.000047555 - 8 1 -0.000103049 0.000015303 -0.000103349 - 9 1 0.000041708 -0.000225291 0.000146043 - 10 1 -0.000789504 -0.000251247 -0.000708891 - 11 1 0.000273249 -0.000357501 0.000452744 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001210490 RMS 0.000406220 - Final forces over variables, Energy=-2.30711627D+02: - 8.23074799D-05 9.21885658D-06 7.25685443D-05-5.97417797D-04 - -3.04581899D-05-1.06546165D-04 8.29356041D-05 2.71313356D-04 - -6.78840741D-05-1.82032915D-04 1.55719002D-04-1.17499995D-04 - 8.48746705D-05-1.45367205D-04-6.21426458D-05 1.66035929D-04 - 7.59933925D-05-1.20047175D-05-1.95616180D-05 5.62547695D-04 - -3.16190635D-04-7.25765305D-04 2.11797534D-05 1.35363620D-04 - 3.60473790D-04 2.34904480D-04 6.24954929D-05-7.68302362D-05 - -1.84390400D-05-1.11226301D-04-3.07619894D-04-4.25353666D-05 - -6.86244943D-05-2.65018087D-04 6.64403545D-08-1.12135751D-04 - -3.08529344D-04-4.34448164D-05 7.52645707D-05 4.20961335D-04 - 6.94908770D-04 - Leave Link 716 at Thu May 23 13:53:19 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000820729 RMS 0.000270793 - Search for a saddle point. - Step number 20 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 16 17 19 20 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00573 0.00025 0.00151 0.00196 0.00469 - Eigenvalues --- 0.00640 0.01853 0.03451 0.04407 0.04511 - Eigenvalues --- 0.04553 0.09048 0.10801 0.11481 0.11907 - Eigenvalues --- 0.12384 0.16163 0.16836 0.29777 0.33715 - Eigenvalues --- 0.33916 0.34282 0.34899 0.35147 0.36582 - Eigenvalues --- 0.48355 0.52499 - Eigenvectors required to have negative eigenvalues: - D2 A3 D3 D1 D13 - 1 -0.56831 0.52777 -0.39605 0.32753 0.17195 - D14 A2 D15 A16 R3 - 1 0.16097 0.16067 0.15854 -0.14198 0.05595 - RFO step: Lambda0=9.380179674D-06 Lambda=-5.63465718D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.03748032 RMS(Int)= 0.00506988 - Iteration 2 RMS(Cart)= 0.01112372 RMS(Int)= 0.00041783 - Iteration 3 RMS(Cart)= 0.00010232 RMS(Int)= 0.00035865 - Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00035865 - ITry= 1 IFail=0 DXMaxC= 1.49D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47310 0.00058 0.00000 0.00044 0.00044 2.47353 - R2 1.83738 -0.00005 0.00000 -0.00001 -0.00001 1.83737 - R3 5.27195 0.00016 0.00000 -0.06019 -0.06019 5.21176 - R4 2.87790 0.00047 0.00000 0.00168 0.00168 2.87957 - R5 2.05977 0.00004 0.00000 -0.00001 -0.00001 2.05976 - R6 2.05902 -0.00000 0.00000 -0.00017 -0.00017 2.05885 - R7 2.05954 -0.00003 0.00000 0.00003 0.00003 2.05958 - R8 2.05929 -0.00005 0.00000 0.00055 0.00055 2.05983 - R9 2.05948 0.00007 0.00000 0.00026 0.00026 2.05974 - R10 2.05765 0.00021 0.00000 0.00038 0.00038 2.05803 - A1 1.83662 0.00082 0.00000 0.01716 0.01559 1.85221 - A2 1.25668 -0.00071 0.00000 0.00852 0.00693 1.26361 - A3 2.99181 0.00026 0.00000 0.03575 0.03603 3.02785 - A4 1.94518 0.00010 0.00000 -0.00079 -0.00079 1.94439 - A5 1.93507 0.00006 0.00000 0.00013 0.00013 1.93520 - A6 1.94142 -0.00010 0.00000 0.00053 0.00053 1.94196 - A7 1.88231 -0.00007 0.00000 0.00012 0.00012 1.88244 - A8 1.87795 -0.00000 0.00000 0.00011 0.00011 1.87807 - A9 1.87908 0.00000 0.00000 -0.00010 -0.00010 1.87898 - A10 1.94366 -0.00043 0.00000 -0.00655 -0.00654 1.93711 - A11 1.93952 0.00012 0.00000 0.00279 0.00275 1.94228 - A12 1.93508 0.00071 0.00000 0.01011 0.01009 1.94517 - A13 1.88370 -0.00001 0.00000 -0.00454 -0.00454 1.87916 - A14 1.87371 -0.00019 0.00000 -0.00366 -0.00364 1.87007 - A15 1.88553 -0.00023 0.00000 0.00149 0.00144 1.88697 - A16 1.79288 0.00010 0.00000 0.03786 0.03786 1.83074 - D1 1.22197 0.00015 0.00000 0.10338 0.10374 1.32571 - D2 -2.53022 -0.00016 0.00000 0.07258 0.07276 -2.45746 - D3 -1.26585 0.00003 0.00000 0.16791 0.16773 -1.09812 - D4 1.04963 -0.00005 0.00000 0.00531 0.00532 1.05495 - D5 -1.05113 0.00017 0.00000 0.01361 0.01362 -1.03750 - D6 3.13476 -0.00010 0.00000 0.00311 0.00309 3.13785 - D7 -1.04737 -0.00008 0.00000 0.00560 0.00560 -1.04176 - D8 3.13506 0.00014 0.00000 0.01389 0.01391 -3.13422 - D9 1.03776 -0.00013 0.00000 0.00339 0.00337 1.04114 - D10 -3.13779 -0.00006 0.00000 0.00528 0.00529 -3.13249 - D11 1.04465 0.00016 0.00000 0.01358 0.01359 1.05824 - D12 -1.05265 -0.00010 0.00000 0.00308 0.00306 -1.04959 - D13 -1.30475 0.00030 0.00000 0.04512 0.04514 -1.25961 - D14 0.82185 0.00007 0.00000 0.04083 0.04083 0.86268 - D15 2.84927 -0.00015 0.00000 0.03440 0.03439 2.88365 - Item Value Threshold Converged? - Maximum Force 0.000821 0.000450 NO - RMS Force 0.000271 0.000300 YES - Maximum Displacement 0.148840 0.001800 NO - RMS Displacement 0.048315 0.001200 NO - Predicted change in Energy=-2.681276D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:53:19 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.373107 -0.387111 -0.686170 - 2 8 0 1.985080 -0.093840 0.433115 - 3 6 0 -2.085899 0.151142 -0.381465 - 4 6 0 -1.394287 -0.175411 0.936494 - 5 1 0 -2.941825 -0.501323 -0.553901 - 6 1 0 -1.400390 0.031486 -1.219775 - 7 1 0 -2.447310 1.179279 -0.394103 - 8 1 0 -1.026651 -1.201551 0.940724 - 9 1 0 -2.076539 -0.064968 1.779327 - 10 1 0 2.044778 -0.786900 -1.264433 - 11 1 0 -0.536684 0.473626 1.107734 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308938 0.000000 - 3 C 3.513870 4.158897 0.000000 - 4 C 3.215015 3.417626 1.523804 0.000000 - 5 H 4.318469 5.041293 1.089979 2.173101 0.000000 - 6 H 2.855213 3.769504 1.089496 2.166180 1.761617 - 7 H 4.139380 4.685211 1.089882 2.171297 1.759120 - 8 H 3.011466 3.248879 2.167941 1.090017 2.528263 - 9 H 4.252353 4.279003 2.171592 1.089969 2.526475 - 10 H 0.972297 1.834547 4.326898 4.128579 5.045058 - 11 H 2.757945 2.671408 2.172965 1.089062 3.081600 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759319 0.000000 - 8 H 2.515515 3.077074 0.000000 - 9 H 3.075888 2.531683 1.759926 0.000000 - 10 H 3.541318 4.980179 3.803725 5.174061 0.000000 - 11 H 2.521661 2.530603 1.753333 1.764164 3.725593 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 4.34D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.509699 0.620445 0.125670 - 2 8 0 -2.007399 -0.545219 -0.201196 - 3 6 0 1.994217 0.585841 -0.136363 - 4 6 0 1.383897 -0.780553 0.150791 - 5 1 0 2.779847 0.828893 0.579015 - 6 1 0 1.238094 1.368270 -0.080809 - 7 1 0 2.433640 0.620929 -1.133117 - 8 1 0 0.937789 -0.807760 1.144966 - 9 1 0 2.136408 -1.567694 0.104220 - 10 1 0 -2.253915 1.146351 0.464676 - 11 1 0 0.596236 -1.022526 -0.561315 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.1606734 2.5039820 2.2190368 - Leave Link 202 at Thu May 23 13:53:19 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.9546137999 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:53:19 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.09D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:53:19 2019, MaxMem= 671088640 cpu: 6.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:53:19 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999985 -0.005412 -0.000932 0.000339 Ang= -0.63 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652827303346 - Leave Link 401 at Thu May 23 13:53:20 2019, MaxMem= 671088640 cpu: 11.3 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.706517446933 - DIIS: error= 3.84D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.706517446933 IErMin= 1 ErrMin= 3.84D-03 - ErrMax= 3.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-02 BMatP= 1.13D-02 - IDIUse=3 WtCom= 9.62D-01 WtEn= 3.84D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.983 Goal= None Shift= 0.000 - GapD= 0.983 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.14D-04 MaxDP=6.85D-03 OVMax= 2.98D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711147250421 Delta-E= -0.004629803488 Rises=F Damp=F - DIIS: error= 1.17D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711147250421 IErMin= 2 ErrMin= 1.17D-03 - ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-04 BMatP= 1.13D-02 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 - Coeff-Com: -0.182D+00 0.118D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.180D+00 0.118D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=7.47D-05 MaxDP=2.49D-03 DE=-4.63D-03 OVMax= 1.32D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711536106437 Delta-E= -0.000388856016 Rises=F Damp=F - DIIS: error= 4.33D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711536106437 IErMin= 3 ErrMin= 4.33D-04 - ErrMax= 4.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 5.74D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03 - Coeff-Com: -0.774D-01 0.376D+00 0.701D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.770D-01 0.374D+00 0.703D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.15D-05 MaxDP=8.95D-04 DE=-3.89D-04 OVMax= 3.74D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711565887327 Delta-E= -0.000029780890 Rises=F Damp=F - DIIS: error= 3.30D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711565887327 IErMin= 4 ErrMin= 3.30D-04 - ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-05 BMatP= 1.41D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03 - Coeff-Com: 0.192D-01-0.202D+00 0.444D+00 0.739D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.192D-01-0.201D+00 0.442D+00 0.740D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.46D-05 MaxDP=5.90D-04 DE=-2.98D-05 OVMax= 3.30D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711587337177 Delta-E= -0.000021449850 Rises=F Damp=F - DIIS: error= 1.35D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711587337177 IErMin= 5 ErrMin= 1.35D-04 - ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-06 BMatP= 7.64D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 - Coeff-Com: 0.973D-02-0.632D-01-0.272D-02 0.121D+00 0.935D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.972D-02-0.631D-01-0.272D-02 0.121D+00 0.936D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.00D-06 MaxDP=2.31D-04 DE=-2.14D-05 OVMax= 1.46D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.711613572322 Delta-E= -0.000026235145 Rises=F Damp=F - DIIS: error= 5.56D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711613572322 IErMin= 1 ErrMin= 5.56D-05 - ErrMax= 5.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 1.57D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.00D-06 MaxDP=2.31D-04 DE=-2.62D-05 OVMax= 8.15D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.711614515513 Delta-E= -0.000000943191 Rises=F Damp=F - DIIS: error= 4.18D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711614515513 IErMin= 2 ErrMin= 4.18D-05 - ErrMax= 4.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-07 BMatP= 1.57D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.257D+00 0.743D+00 - Coeff: 0.257D+00 0.743D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.97D-06 MaxDP=7.33D-05 DE=-9.43D-07 OVMax= 5.43D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.711614897558 Delta-E= -0.000000382045 Rises=F Damp=F - DIIS: error= 3.63D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711614897558 IErMin= 3 ErrMin= 3.63D-05 - ErrMax= 3.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-07 BMatP= 5.88D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.146D+00 0.275D+00 0.871D+00 - Coeff: -0.146D+00 0.275D+00 0.871D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.22D-06 MaxDP=1.04D-04 DE=-3.82D-07 OVMax= 7.06D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.711615258720 Delta-E= -0.000000361161 Rises=F Damp=F - DIIS: error= 2.97D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711615258720 IErMin= 4 ErrMin= 2.97D-05 - ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 2.79D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.143D+00-0.554D-01 0.437D+00 0.761D+00 - Coeff: -0.143D+00-0.554D-01 0.437D+00 0.761D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.89D-06 MaxDP=9.17D-05 DE=-3.61D-07 OVMax= 6.33D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.711615510512 Delta-E= -0.000000251792 Rises=F Damp=F - DIIS: error= 2.51D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711615510512 IErMin= 5 ErrMin= 2.51D-05 - ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-08 BMatP= 1.54D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.763D-01-0.248D+00-0.603D+00 0.213D+00 0.156D+01 - Coeff: 0.763D-01-0.248D+00-0.603D+00 0.213D+00 0.156D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.90D-06 MaxDP=1.95D-04 DE=-2.52D-07 OVMax= 1.34D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.711615899294 Delta-E= -0.000000388782 Rises=F Damp=F - DIIS: error= 1.59D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711615899294 IErMin= 6 ErrMin= 1.59D-05 - ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-08 BMatP= 8.30D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.312D-01 0.397D+00 0.628D+00-0.756D+00-0.223D+01 0.300D+01 - Coeff: -0.312D-01 0.397D+00 0.628D+00-0.756D+00-0.223D+01 0.300D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.28D-06 MaxDP=2.75D-04 DE=-3.89D-07 OVMax= 1.83D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711616205237 Delta-E= -0.000000305943 Rises=F Damp=F - DIIS: error= 6.27D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711616205237 IErMin= 7 ErrMin= 6.27D-06 - ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 3.72D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.463D-01 0.279D+00 0.534D+00-0.409D+00-0.168D+01 0.128D+01 - Coeff-Com: 0.105D+01 - Coeff: -0.463D-01 0.279D+00 0.534D+00-0.409D+00-0.168D+01 0.128D+01 - Coeff: 0.105D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.05D-06 MaxDP=1.60D-04 DE=-3.06D-07 OVMax= 1.06D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711616267532 Delta-E= -0.000000062295 Rises=F Damp=F - DIIS: error= 1.29D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711616267532 IErMin= 8 ErrMin= 1.29D-06 - ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-10 BMatP= 1.04D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.623D-02 0.277D-02 0.298D-01 0.294D-01-0.622D-01-0.179D+00 - Coeff-Com: 0.276D+00 0.909D+00 - Coeff: -0.623D-02 0.277D-02 0.298D-01 0.294D-01-0.622D-01-0.179D+00 - Coeff: 0.276D+00 0.909D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.02D-07 MaxDP=3.15D-05 DE=-6.23D-08 OVMax= 2.07D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711616269794 Delta-E= -0.000000002262 Rises=F Damp=F - DIIS: error= 2.49D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711616269794 IErMin= 9 ErrMin= 2.49D-07 - ErrMax= 2.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-11 BMatP= 9.38D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.304D-02-0.245D-01-0.418D-01 0.442D-01 0.142D+00-0.149D+00 - Coeff-Com: -0.542D-01 0.153D+00 0.927D+00 - Coeff: 0.304D-02-0.245D-01-0.418D-01 0.442D-01 0.142D+00-0.149D+00 - Coeff: -0.542D-01 0.153D+00 0.927D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.29D-08 MaxDP=3.18D-06 DE=-2.26D-09 OVMax= 2.05D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711616269836 Delta-E= -0.000000000041 Rises=F Damp=F - DIIS: error= 6.82D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711616269836 IErMin=10 ErrMin= 6.82D-08 - ErrMax= 6.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-12 BMatP= 4.81D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.172D-03 0.538D-03-0.277D-03-0.310D-02-0.128D-02 0.148D-01 - Coeff-Com: -0.135D-01-0.533D-01-0.181D-01 0.107D+01 - Coeff: 0.172D-03 0.538D-03-0.277D-03-0.310D-02-0.128D-02 0.148D-01 - Coeff: -0.135D-01-0.533D-01-0.181D-01 0.107D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.82D-09 MaxDP=3.65D-07 DE=-4.12D-11 OVMax= 2.55D-06 - - SCF Done: E(UM062X) = -230.711616270 A.U. after 15 cycles - NFock= 15 Conv=0.98D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294971565510D+02 PE=-7.810368634156D+02 EE= 2.008734767948D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 13:53:59 2019, MaxMem= 671088640 cpu: 552.1 elap: 39.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 9.82D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711494 working-precision words and 3246 shell-pairs - IPart= 0 NShTot= 3246 NBatch= 62 AvBLen= 52.4 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462155 working-precision words and 3372 shell-pairs - PRISM was handed 33462155 working-precision words and 3372 shell-pairs - PRISM was handed 33462155 working-precision words and 3372 shell-pairs - PRISM was handed 33462155 working-precision words and 3372 shell-pairs - PRISM was handed 33462155 working-precision words and 3372 shell-pairs - PRISM was handed 33462155 working-precision words and 3372 shell-pairs - PRISM was handed 33462155 working-precision words and 3372 shell-pairs - PRISM was handed 33462155 working-precision words and 3372 shell-pairs - PRISM was handed 33462155 working-precision words and 3372 shell-pairs - PRISM was handed 33462155 working-precision words and 3372 shell-pairs - PRISM was handed 33462155 working-precision words and 3372 shell-pairs - PRISM was handed 33462155 working-precision words and 3372 shell-pairs - PRISM was handed 33462155 working-precision words and 3372 shell-pairs - PRISM was handed 33462155 working-precision words and 3372 shell-pairs - PRISM was handed 33462155 working-precision words and 3372 shell-pairs - PRISM was handed 33462155 working-precision words and 3372 shell-pairs - PRISM was handed 33462155 working-precision words and 3372 shell-pairs - PRISM was handed 33462155 working-precision words and 3372 shell-pairs - PRISM was handed 33462155 working-precision words and 3372 shell-pairs - PRISM was handed 33462155 working-precision words and 3372 shell-pairs - IPart= 16 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 1 NShTot= 202 NBatch= 58 AvBLen= 3.5 - IPart= 0 NShTot= 207 NBatch= 62 AvBLen= 3.3 - IPart= 3 NShTot= 187 NBatch= 43 AvBLen= 4.3 - IPart= 10 NShTot= 163 NBatch= 26 AvBLen= 6.3 - IPart= 4 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 9 NShTot= 167 NBatch= 28 AvBLen= 6.0 - IPart= 7 NShTot= 171 NBatch= 29 AvBLen= 5.9 - IPart= 19 NShTot= 147 NBatch= 21 AvBLen= 7.0 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 5 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 13 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 12 NShTot= 159 NBatch= 24 AvBLen= 6.6 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 15 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476375 working-precision words and 3111 shell-pairs - PRISM was handed 33476375 working-precision words and 3111 shell-pairs - PRISM was handed 33476375 working-precision words and 3111 shell-pairs - PRISM was handed 33476375 working-precision words and 3111 shell-pairs - PRISM was handed 33476375 working-precision words and 3111 shell-pairs - PRISM was handed 33476375 working-precision words and 3111 shell-pairs - PRISM was handed 33476375 working-precision words and 3111 shell-pairs - PRISM was handed 33476375 working-precision words and 3111 shell-pairs - PRISM was handed 33476375 working-precision words and 3111 shell-pairs - PRISM was handed 33476375 working-precision words and 3111 shell-pairs - PRISM was handed 33476375 working-precision words and 3111 shell-pairs - PRISM was handed 33476375 working-precision words and 3111 shell-pairs - PRISM was handed 33476375 working-precision words and 3111 shell-pairs - PRISM was handed 33476375 working-precision words and 3111 shell-pairs - PRISM was handed 33476375 working-precision words and 3111 shell-pairs - PRISM was handed 33476375 working-precision words and 3111 shell-pairs - PRISM was handed 33476375 working-precision words and 3111 shell-pairs - PRISM was handed 33476375 working-precision words and 3111 shell-pairs - PRISM was handed 33476375 working-precision words and 3111 shell-pairs - PRISM was handed 33476375 working-precision words and 3111 shell-pairs - IPart= 1 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 14 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 15 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 0 NShTot= 2090 NBatch= 190 AvBLen= 11.0 - IPart= 13 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 3 NShTot= 1903 NBatch= 173 AvBLen= 11.0 - IPart= 12 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 2 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 10 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 11 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 9 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 18 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 19 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 4 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 5 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -5.119942091242D-01 Y= 6.938441184308D-01 Z= 3.249565882146D-01 - I= 1 X= 3.058809259792D+00 Y= 7.688580600378D+00 Z= 1.446781708640D+00 - I= 2 X= -6.626727135673D+00 Y= -9.721615628220D+00 Z= -2.935592955586D+00 - I= 3 X= 2.768446920265D+00 Y= 1.888223635346D+00 Z= -4.192823085400D-01 - I= 4 X= 2.036783757011D+00 Y= -2.500766325153D+00 Z= 5.173556132343D-01 - I= 5 X= 2.207979441168D+00 Y= 9.080828181530D-01 Z= 1.659865182971D+00 - I= 6 X= -1.344964626908D+00 Y= 2.419689998944D+00 Z= 6.801132912939D-02 - I= 7 X= 1.417489911706D+00 Y= 3.973486027974D-01 Z= -2.522281403848D+00 - I= 8 X= -9.379087861119D-01 Y= -4.717055987943D-01 Z= 2.662075154748D+00 - I= 9 X= 1.977986731868D+00 Y= -2.337151906045D+00 Z= -6.589422092763D-02 - I= 10 X= -2.850948740661D+00 Y= 2.795996607013D+00 Z= 1.416047787821D+00 - I= 11 X= -1.706946732456D+00 Y= -1.066682804420D+00 Z= -1.827085887643D+00 - Leave Link 701 at Thu May 23 13:53:59 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:53:59 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670733881 working-precision words and 3249 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5279625 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472191 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472191 working-precision words and 3249 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472191 working-precision words and 3249 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472191 working-precision words and 3249 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472191 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472191 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472191 working-precision words and 3249 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472191 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472191 working-precision words and 3249 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472191 working-precision words and 3249 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472191 working-precision words and 3249 shell-pairs - PrismC was handed 33472191 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472191 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472191 working-precision words and 3249 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472191 working-precision words and 3249 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472191 working-precision words and 3249 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472191 working-precision words and 3249 shell-pairs - PrismC was handed 33472191 working-precision words and 3249 shell-pairs - PrismC was handed 33472191 working-precision words and 3249 shell-pairs - PrismC was handed 33472191 working-precision words and 3249 shell-pairs - IPart= 7 NShTot= 407065 NShNF= 407065 NShFF= 0 MinMC= 7 - NShCPU= 407065 NBCPU= 8648 AvBCPU= 47.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 215821 NShNF= 215821 NShFF= 0 MinMC= 7 - NShCPU= 215821 NBCPU= 5393 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 187236 NShNF= 187236 NShFF= 0 MinMC= 7 - NShCPU= 187236 NBCPU= 4345 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 190300 NShNF= 190300 NShFF= 0 MinMC= 7 - NShCPU= 190300 NBCPU= 4550 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 185957 NShNF= 185957 NShFF= 0 MinMC= 7 - NShCPU= 185957 NBCPU= 4423 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 230788 NShNF= 230788 NShFF= 0 MinMC= 7 - NShCPU= 230788 NBCPU= 5854 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 213969 NShNF= 213969 NShFF= 0 MinMC= 7 - NShCPU= 213969 NBCPU= 4554 AvBCPU= 47.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 169397 NShNF= 169397 NShFF= 0 MinMC= 7 - NShCPU= 169397 NBCPU= 4271 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 176843 NShNF= 176843 NShFF= 0 MinMC= 7 - NShCPU= 176843 NBCPU= 4622 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 206192 NShNF= 206192 NShFF= 0 MinMC= 7 - NShCPU= 206192 NBCPU= 4667 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 201823 NShNF= 201823 NShFF= 0 MinMC= 7 - NShCPU= 201823 NBCPU= 4450 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 218438 NShNF= 218438 NShFF= 0 MinMC= 7 - NShCPU= 218438 NBCPU= 4842 AvBCPU= 45.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 194478 NShNF= 194478 NShFF= 0 MinMC= 7 - NShCPU= 194478 NBCPU= 4369 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 184054 NShNF= 184054 NShFF= 0 MinMC= 7 - NShCPU= 184054 NBCPU= 4447 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 180420 NShNF= 180420 NShFF= 0 MinMC= 7 - NShCPU= 180420 NBCPU= 4111 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 216158 NShNF= 216158 NShFF= 0 MinMC= 7 - NShCPU= 216158 NBCPU= 4847 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 181590 NShNF= 181590 NShFF= 0 MinMC= 7 - NShCPU= 181590 NBCPU= 4529 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 203981 NShNF= 203981 NShFF= 0 MinMC= 7 - NShCPU= 203981 NBCPU= 4575 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 195211 NShNF= 195211 NShFF= 0 MinMC= 7 - NShCPU= 195211 NBCPU= 5101 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 192676 NShNF= 192676 NShFF= 0 MinMC= 7 - NShCPU= 192676 NBCPU= 4365 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5685249 LenVP= 33472192 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 3 11902 of 14194 points in 13 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9800 of 10732 points in 10 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11986 of 14202 points in 14 batches and 89 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10368 of 11470 points in 12 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11305 of 12074 points in 10 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 11179 of 11638 points in 8 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10257 of 11048 points in 11 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11388 of 12418 points in 12 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10203 of 11034 points in 11 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11802 of 13484 points in 14 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 12047 of 13484 points in 13 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11283 of 12418 points in 9 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11128 of 12256 points in 13 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11074 of 12348 points in 13 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11535 of 12572 points in 11 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11880 of 12994 points in 12 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10665 of 11308 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10891 of 11294 points in 10 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 12274 of 12910 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 12460 of 13478 points in 13 batches and 89 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -5.119942091242D-01 Y= 6.938441184308D-01 Z= 3.249565882146D-01 - I= 1 X= -1.043016954707D-03 Y= 3.659627417383D-04 Z= 3.897083879796D-04 - I= 2 X= 5.505881067851D-04 Y= -1.116646515737D-03 Z= -4.142513598895D-04 - I= 3 X= 8.346115280933D-05 Y= 2.093011473747D-04 Z= 2.264112051238D-04 - I= 4 X= -8.981779488648D-05 Y= -3.458524953848D-05 Z= -4.392303099048D-04 - I= 5 X= 4.095916331037D-05 Y= 6.720986807762D-06 Z= -2.088577059700D-05 - I= 6 X= 3.580587144048D-05 Y= 1.324104489253D-05 Z= 4.860938140278D-05 - I= 7 X= -3.349541836450D-05 Y= 1.306591407735D-05 Z= -1.406635965839D-05 - I= 8 X= 8.520788299560D-05 Y= 6.017330759805D-05 Z= -2.969367005612D-07 - I= 9 X= -4.825819646137D-05 Y= -9.007692549012D-05 Z= 1.785298005350D-04 - I= 10 X= 6.515421395012D-04 Y= 7.415908381478D-04 Z= 4.130962895998D-05 - I= 11 X= -2.329759524200D-04 Y= -1.687472898408D-04 Z= 4.162332774449D-06 - Leave Link 703 at Thu May 23 13:54:04 2019, MaxMem= 671088640 cpu: 96.1 elap: 4.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-5.11994209D-01 6.93844118D-01 3.24956588D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001043017 0.000365963 0.000389708 - 2 8 0.000550588 -0.001116647 -0.000414251 - 3 6 0.000083461 0.000209301 0.000226411 - 4 6 -0.000089818 -0.000034585 -0.000439230 - 5 1 0.000040959 0.000006721 -0.000020886 - 6 1 0.000035806 0.000013241 0.000048609 - 7 1 -0.000033495 0.000013066 -0.000014066 - 8 1 0.000085208 0.000060173 -0.000000297 - 9 1 -0.000048258 -0.000090077 0.000178530 - 10 1 0.000651542 0.000741591 0.000041310 - 11 1 -0.000232976 -0.000168747 0.000004162 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001116647 RMS 0.000370060 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000977243 0.000473013 0.000441521 - 2 8 0.000426848 -0.000462923 -0.001151153 - 3 6 0.000117150 0.000220318 0.000199425 - 4 6 -0.000126381 -0.000430954 -0.000022209 - 5 1 0.000039599 -0.000024017 0.000003755 - 6 1 0.000040433 0.000045704 0.000009824 - 7 1 -0.000033361 -0.000011300 0.000015807 - 8 1 0.000089394 -0.000006679 0.000053342 - 9 1 -0.000041069 0.000181259 -0.000088170 - 10 1 0.000709122 -0.000006000 0.000687954 - 11 1 -0.000244492 0.000021579 -0.000150096 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001151153 RMS 0.000370060 - Final forces over variables, Energy=-2.30711616D+02: - 5.78037726D-04-5.21804419D-05 1.57490861D-04 4.70166251D-04 - 3.69650487D-05-3.34925637D-06-2.57568751D-05-5.02801148D-05 - 7.04129267D-05 2.08390428D-04 8.20728986D-04-7.14058207D-04 - 2.55411802D-04 1.04802829D-04 6.24030100D-05-1.04682334D-04 - -6.70400682D-05-3.29559808D-06 3.66851760D-06-4.33812040D-04 - 1.21863595D-04 7.10827066D-04-5.92377406D-06-1.85353531D-04 - -2.30673764D-04 1.01923040D-04 1.45174067D-04-1.63882568D-04 - 2.99189032D-05-5.32086078D-05 1.65165683D-04-1.00091526D-04 - -8.06553227D-05 1.37718968D-04-1.27538240D-04-5.75726561D-05 - 1.60801635D-04-1.04455574D-04 2.96527111D-04 7.39440592D-05 - -1.45875945D-04 - Leave Link 716 at Thu May 23 13:54:04 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001230794 RMS 0.000319220 - Search for a saddle point. - Step number 21 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 16 17 18 19 20 - 21 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 - Eigenvalues --- -0.00519 -0.00069 0.00176 0.00273 0.00426 - Eigenvalues --- 0.00608 0.01845 0.03469 0.04420 0.04512 - Eigenvalues --- 0.04553 0.09061 0.10841 0.11499 0.11908 - Eigenvalues --- 0.12400 0.16174 0.16853 0.29791 0.33716 - Eigenvalues --- 0.33916 0.34282 0.34899 0.35147 0.36583 - Eigenvalues --- 0.48370 0.52513 - Eigenvectors required to have negative eigenvalues: - A3 D2 D3 D1 D13 - 1 0.56749 -0.54363 -0.43544 0.27898 0.15981 - D14 D15 A16 A2 R3 - 1 0.14897 0.14500 -0.14478 0.10975 0.08604 - Eigenvalue 2 is -6.88D-04 should be greater than 0.000000 Eigenvector: - D1 D3 R3 D15 D14 - 1 0.63892 0.54155 -0.34577 0.17606 0.17523 - D13 A16 D2 A2 D8 - 1 0.17389 0.13071 -0.10884 0.10536 -0.07001 - RFO step: Lambda0=1.108327057D-09 Lambda=-7.16685770D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 1.000 - Iteration 1 RMS(Cart)= 0.08032091 RMS(Int)= 0.07710176 - Iteration 2 RMS(Cart)= 0.01470198 RMS(Int)= 0.03232760 - Iteration 3 RMS(Cart)= 0.00794903 RMS(Int)= 0.00479275 - Iteration 4 RMS(Cart)= 0.00113888 RMS(Int)= 0.00472420 - Iteration 5 RMS(Cart)= 0.00001121 RMS(Int)= 0.00472418 - Iteration 6 RMS(Cart)= 0.00000034 RMS(Int)= 0.00472418 - ITry= 1 IFail=0 DXMaxC= 2.19D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47353 -0.00089 0.00000 -0.00239 -0.00239 2.47114 - R2 1.83737 0.00008 0.00000 0.00037 0.00037 1.83774 - R3 5.21176 0.00012 0.00000 -0.24564 -0.24564 4.96612 - R4 2.87957 -0.00022 0.00000 -0.00075 -0.00075 2.87882 - R5 2.05976 -0.00002 0.00000 -0.00002 -0.00002 2.05974 - R6 2.05885 0.00001 0.00000 -0.00035 -0.00035 2.05850 - R7 2.05958 -0.00000 0.00000 -0.00021 -0.00021 2.05937 - R8 2.05983 0.00004 0.00000 0.00030 0.00030 2.06013 - R9 2.05974 -0.00002 0.00000 -0.00020 -0.00020 2.05954 - R10 2.05803 -0.00008 0.00000 0.00004 0.00004 2.05807 - A1 1.85221 -0.00123 0.00000 -0.04975 -0.02893 1.82328 - A2 1.26361 0.00116 0.00000 0.08524 0.10545 1.36906 - A3 3.02785 -0.00031 0.00000 -0.08571 -0.08102 2.94682 - A4 1.94439 -0.00003 0.00000 0.00002 0.00002 1.94440 - A5 1.93520 -0.00003 0.00000 0.00147 0.00147 1.93667 - A6 1.94196 0.00001 0.00000 -0.00250 -0.00250 1.93946 - A7 1.88244 0.00003 0.00000 0.00124 0.00124 1.88367 - A8 1.87807 0.00001 0.00000 0.00025 0.00024 1.87831 - A9 1.87898 0.00001 0.00000 -0.00041 -0.00041 1.87857 - A10 1.93711 0.00024 0.00000 0.00365 0.00366 1.94077 - A11 1.94228 -0.00006 0.00000 -0.00243 -0.00244 1.93984 - A12 1.94517 -0.00040 0.00000 -0.00399 -0.00399 1.94118 - A13 1.87916 0.00003 0.00000 0.00220 0.00220 1.88136 - A14 1.87007 0.00005 0.00000 0.00016 0.00016 1.87023 - A15 1.88697 0.00017 0.00000 0.00064 0.00063 1.88761 - A16 1.83074 -0.00009 0.00000 0.08768 0.08768 1.91843 - D1 1.32571 0.00003 0.00000 0.48490 0.48600 1.81171 - D2 -2.45746 -0.00007 0.00000 -0.11750 -0.11250 -2.56996 - D3 -1.09812 -0.00009 0.00000 0.38848 0.38348 -0.71464 - D4 1.05495 0.00004 0.00000 -0.06020 -0.06020 0.99475 - D5 -1.03750 -0.00012 0.00000 -0.06380 -0.06380 -1.10130 - D6 3.13785 -0.00001 0.00000 -0.06020 -0.06021 3.07764 - D7 -1.04176 0.00004 0.00000 -0.06277 -0.06277 -1.10453 - D8 -3.13422 -0.00011 0.00000 -0.06637 -0.06637 3.08260 - D9 1.04114 -0.00001 0.00000 -0.06277 -0.06278 0.97836 - D10 -3.13249 0.00004 0.00000 -0.06157 -0.06157 3.08912 - D11 1.05824 -0.00011 0.00000 -0.06517 -0.06517 0.99307 - D12 -1.04959 -0.00001 0.00000 -0.06158 -0.06158 -1.11117 - D13 -1.25961 -0.00011 0.00000 0.12310 0.12310 -1.13652 - D14 0.86268 -0.00003 0.00000 0.12529 0.12529 0.98798 - D15 2.88365 0.00012 0.00000 0.12825 0.12825 3.01191 - Item Value Threshold Converged? - Maximum Force 0.001231 0.000450 NO - RMS Force 0.000319 0.000300 NO - Maximum Displacement 0.218566 0.001800 NO - RMS Displacement 0.088797 0.001200 NO - Predicted change in Energy=-3.824339D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:54:04 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.318656 -0.318092 -0.655584 - 2 8 0 2.059358 -0.033094 0.383715 - 3 6 0 -2.046157 0.135865 -0.389405 - 4 6 0 -1.409748 -0.204279 0.952258 - 5 1 0 -2.922197 -0.483241 -0.582520 - 6 1 0 -1.340864 -0.017340 -1.205304 - 7 1 0 -2.365115 1.177464 -0.419953 - 8 1 0 -1.138152 -1.258827 1.003670 - 9 1 0 -2.092795 0.004246 1.775521 - 10 1 0 1.929118 -0.748600 -1.278269 - 11 1 0 -0.498723 0.370325 1.113416 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.307672 0.000000 - 3 C 3.405715 4.181090 0.000000 - 4 C 3.168958 3.519551 1.523408 0.000000 - 5 H 4.244697 5.094323 1.089968 2.172755 0.000000 - 6 H 2.732342 3.753230 1.089312 2.166740 1.762253 - 7 H 3.982761 4.656962 1.089770 2.169079 1.759179 - 8 H 3.110307 3.480062 2.170321 1.090174 2.510050 - 9 H 4.201449 4.379371 2.169424 1.089861 2.546744 - 10 H 0.972490 1.814140 4.168353 4.052106 4.908130 - 11 H 2.627955 2.690537 2.169791 1.089086 3.078636 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758813 0.000000 - 8 H 2.542036 3.076956 0.000000 - 9 H 3.074277 2.504137 1.761377 0.000000 - 10 H 3.351544 4.784022 3.856905 5.105702 0.000000 - 11 H 2.497188 2.546785 1.753582 1.764500 3.587000 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 4.93D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.440130 0.586424 0.132902 - 2 8 0 -2.079102 -0.503269 -0.205165 - 3 6 0 1.954478 0.595696 -0.141769 - 4 6 0 1.410467 -0.797851 0.146068 - 5 1 0 2.778261 0.846975 0.526266 - 6 1 0 1.178994 1.350354 -0.016404 - 7 1 0 2.324611 0.669353 -1.164107 - 8 1 0 1.088464 -0.888770 1.183626 - 9 1 0 2.167324 -1.560660 -0.035830 - 10 1 0 -2.120414 1.151252 0.537773 - 11 1 0 0.546948 -1.020818 -0.479014 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.4007935 2.5084112 2.2309325 - Leave Link 202 at Thu May 23 13:54:04 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 120.2207372319 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:54:04 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.13D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:54:05 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:54:05 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999920 -0.011184 -0.005548 0.001875 Ang= -1.45 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652373706902 - Leave Link 401 at Thu May 23 13:54:05 2019, MaxMem= 671088640 cpu: 12.9 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.699595794894 - DIIS: error= 5.39D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.699595794894 IErMin= 1 ErrMin= 5.39D-03 - ErrMax= 5.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-02 BMatP= 3.18D-02 - IDIUse=3 WtCom= 9.46D-01 WtEn= 5.39D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.009 Goal= None Shift= 0.000 - Gap= 0.987 Goal= None Shift= 0.000 - GapD= 0.987 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.50D-04 MaxDP=8.74D-03 OVMax= 3.27D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.710659004645 Delta-E= -0.011063209751 Rises=F Damp=F - DIIS: error= 1.49D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.710659004645 IErMin= 2 ErrMin= 1.49D-03 - ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 3.18D-02 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 - Coeff-Com: -0.148D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.145D+00 0.115D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.14D-04 MaxDP=2.72D-03 DE=-1.11D-02 OVMax= 1.16D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711287948634 Delta-E= -0.000628943988 Rises=F Damp=F - DIIS: error= 1.29D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711287948634 IErMin= 3 ErrMin= 1.29D-03 - ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-04 BMatP= 1.31D-03 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 - Coeff-Com: -0.864D-01 0.535D+00 0.551D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.853D-01 0.528D+00 0.557D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.54D-05 MaxDP=1.52D-03 DE=-6.29D-04 OVMax= 5.37D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711388146224 Delta-E= -0.000100197590 Rises=F Damp=F - DIIS: error= 4.42D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711388146224 IErMin= 4 ErrMin= 4.42D-04 - ErrMax= 4.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 6.35D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.42D-03 - Coeff-Com: 0.567D-02-0.120D+00 0.279D+00 0.835D+00 - Coeff-En: 0.000D+00 0.000D+00 0.461D-01 0.954D+00 - Coeff: 0.565D-02-0.119D+00 0.278D+00 0.835D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.16D-05 MaxDP=8.17D-04 DE=-1.00D-04 OVMax= 3.13D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711418838398 Delta-E= -0.000030692174 Rises=F Damp=F - DIIS: error= 8.75D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711418838398 IErMin= 5 ErrMin= 8.75D-05 - ErrMax= 8.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-06 BMatP= 1.20D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.699D-02-0.586D-01 0.108D-01 0.154D+00 0.886D+00 - Coeff: 0.699D-02-0.586D-01 0.108D-01 0.154D+00 0.886D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.01D-06 MaxDP=2.85D-04 DE=-3.07D-05 OVMax= 1.77D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.711439571077 Delta-E= -0.000020732679 Rises=F Damp=F - DIIS: error= 7.47D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711439571077 IErMin= 1 ErrMin= 7.47D-05 - ErrMax= 7.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 1.57D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.01D-06 MaxDP=2.85D-04 DE=-2.07D-05 OVMax= 1.54D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.711441348272 Delta-E= -0.000001777195 Rises=F Damp=F - DIIS: error= 6.39D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711441348272 IErMin= 2 ErrMin= 6.39D-05 - ErrMax= 6.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-07 BMatP= 1.57D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.761D-03 0.999D+00 - Coeff: 0.761D-03 0.999D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.00D-06 MaxDP=1.77D-04 DE=-1.78D-06 OVMax= 1.35D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.711442533984 Delta-E= -0.000001185712 Rises=F Damp=F - DIIS: error= 5.58D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711442533984 IErMin= 3 ErrMin= 5.58D-05 - ErrMax= 5.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-07 BMatP= 6.20D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.228D+00 0.199D+00 0.103D+01 - Coeff: -0.228D+00 0.199D+00 0.103D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.46D-06 MaxDP=1.98D-04 DE=-1.19D-06 OVMax= 1.54D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.711443671750 Delta-E= -0.000001137767 Rises=F Damp=F - DIIS: error= 4.61D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711443671750 IErMin= 4 ErrMin= 4.61D-05 - ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-07 BMatP= 4.48D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.519D-01-0.992D+00-0.159D+00 0.210D+01 - Coeff: 0.519D-01-0.992D+00-0.159D+00 0.210D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.02D-05 MaxDP=4.69D-04 DE=-1.14D-06 OVMax= 3.56D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.711445539876 Delta-E= -0.000001868125 Rises=F Damp=F - DIIS: error= 2.64D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711445539876 IErMin= 5 ErrMin= 2.64D-05 - ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 2.95D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.137D+00-0.773D+00-0.597D+00 0.143D+01 0.804D+00 - Coeff: 0.137D+00-0.773D+00-0.597D+00 0.143D+01 0.804D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.42D-06 MaxDP=2.94D-04 DE=-1.87D-06 OVMax= 2.24D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.711446229669 Delta-E= -0.000000689793 Rises=F Damp=F - DIIS: error= 1.41D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711446229669 IErMin= 6 ErrMin= 1.41D-05 - ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-08 BMatP= 1.76D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.323D-01 0.782D+00 0.428D-01-0.165D+01 0.225D+00 0.163D+01 - Coeff: -0.323D-01 0.782D+00 0.428D-01-0.165D+01 0.225D+00 0.163D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.80D-06 MaxDP=3.18D-04 DE=-6.90D-07 OVMax= 2.36D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711446556142 Delta-E= -0.000000326474 Rises=F Damp=F - DIIS: error= 4.22D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711446556142 IErMin= 7 ErrMin= 4.22D-06 - ErrMax= 4.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-09 BMatP= 5.90D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.304D-01 0.355D+00 0.118D+00-0.726D+00-0.569D-01 0.456D+00 - Coeff-Com: 0.885D+00 - Coeff: -0.304D-01 0.355D+00 0.118D+00-0.726D+00-0.569D-01 0.456D+00 - Coeff: 0.885D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.31D-06 MaxDP=6.15D-05 DE=-3.26D-07 OVMax= 4.50D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711446570459 Delta-E= -0.000000014317 Rises=F Damp=F - DIIS: error= 1.25D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711446570459 IErMin= 8 ErrMin= 1.25D-06 - ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-10 BMatP= 5.87D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.837D-03-0.807D-01 0.218D-01 0.164D+00-0.540D-01-0.230D+00 - Coeff-Com: 0.233D+00 0.945D+00 - Coeff: 0.837D-03-0.807D-01 0.218D-01 0.164D+00-0.540D-01-0.230D+00 - Coeff: 0.233D+00 0.945D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.99D-07 MaxDP=1.42D-05 DE=-1.43D-08 OVMax= 9.89D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711446571507 Delta-E= -0.000000001048 Rises=F Damp=F - DIIS: error= 4.04D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711446571507 IErMin= 9 ErrMin= 4.04D-07 - ErrMax= 4.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-11 BMatP= 9.96D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.473D-02-0.666D-01-0.138D-01 0.133D+00 0.458D-02-0.109D+00 - Coeff-Com: -0.735D-01 0.139D+00 0.982D+00 - Coeff: 0.473D-02-0.666D-01-0.138D-01 0.133D+00 0.458D-02-0.109D+00 - Coeff: -0.735D-01 0.139D+00 0.982D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.70D-08 MaxDP=2.11D-06 DE=-1.05D-09 OVMax= 1.50D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711446571585 Delta-E= -0.000000000077 Rises=F Damp=F - DIIS: error= 1.33D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711446571585 IErMin=10 ErrMin= 1.33D-07 - ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-12 BMatP= 9.68D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.219D-03 0.121D-01-0.197D-02-0.250D-01 0.888D-02 0.261D-01 - Coeff-Com: -0.174D-01-0.114D+00-0.111D+00 0.122D+01 - Coeff: -0.219D-03 0.121D-01-0.197D-02-0.250D-01 0.888D-02 0.261D-01 - Coeff: -0.174D-01-0.114D+00-0.111D+00 0.122D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.81D-08 MaxDP=5.67D-07 DE=-7.75D-11 OVMax= 3.35D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711446571592 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 6.14D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711446571592 IErMin=11 ErrMin= 6.14D-08 - ErrMax= 6.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-12 BMatP= 9.34D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.287D-03 0.445D-02 0.103D-02-0.981D-02 0.164D-02 0.610D-02 - Coeff-Com: 0.510D-02-0.134D-01-0.698D-01 0.752D-01 0.100D+01 - Coeff: -0.287D-03 0.445D-02 0.103D-02-0.981D-02 0.164D-02 0.610D-02 - Coeff: 0.510D-02-0.134D-01-0.698D-01 0.752D-01 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.65D-09 MaxDP=1.76D-07 DE=-7.50D-12 OVMax= 8.38D-07 - - SCF Done: E(UM062X) = -230.711446572 A.U. after 16 cycles - NFock= 16 Conv=0.37D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295077575063D+02 PE=-7.815519433008D+02 EE= 2.011120019909D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 13:54:47 2019, MaxMem= 671088640 cpu: 582.8 elap: 41.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.65D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711222 working-precision words and 3250 shell-pairs - IPart= 0 NShTot= 3250 NBatch= 62 AvBLen= 52.4 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461922 working-precision words and 3373 shell-pairs - PRISM was handed 33461922 working-precision words and 3373 shell-pairs - PRISM was handed 33461922 working-precision words and 3373 shell-pairs - PRISM was handed 33461922 working-precision words and 3373 shell-pairs - PRISM was handed 33461922 working-precision words and 3373 shell-pairs - PRISM was handed 33461922 working-precision words and 3373 shell-pairs - PRISM was handed 33461922 working-precision words and 3373 shell-pairs - PRISM was handed 33461922 working-precision words and 3373 shell-pairs - PRISM was handed 33461922 working-precision words and 3373 shell-pairs - PRISM was handed 33461922 working-precision words and 3373 shell-pairs - PRISM was handed 33461922 working-precision words and 3373 shell-pairs - PRISM was handed 33461922 working-precision words and 3373 shell-pairs - PRISM was handed 33461922 working-precision words and 3373 shell-pairs - PRISM was handed 33461922 working-precision words and 3373 shell-pairs - PRISM was handed 33461922 working-precision words and 3373 shell-pairs - PRISM was handed 33461922 working-precision words and 3373 shell-pairs - PRISM was handed 33461922 working-precision words and 3373 shell-pairs - PRISM was handed 33461922 working-precision words and 3373 shell-pairs - PRISM was handed 33461922 working-precision words and 3373 shell-pairs - PRISM was handed 33461922 working-precision words and 3373 shell-pairs - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 18 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 1 NShTot= 202 NBatch= 58 AvBLen= 3.5 - IPart= 2 NShTot= 194 NBatch= 51 AvBLen= 3.8 - IPart= 0 NShTot= 207 NBatch= 61 AvBLen= 3.4 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 7 NShTot= 170 NBatch= 28 AvBLen= 6.1 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 6 NShTot= 174 NBatch= 32 AvBLen= 5.4 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 4 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 15 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 19 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 3 NShTot= 187 NBatch= 45 AvBLen= 4.2 - IPart= 8 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476146 working-precision words and 3118 shell-pairs - PRISM was handed 33476146 working-precision words and 3118 shell-pairs - PRISM was handed 33476146 working-precision words and 3118 shell-pairs - PRISM was handed 33476146 working-precision words and 3118 shell-pairs - PRISM was handed 33476146 working-precision words and 3118 shell-pairs - PRISM was handed 33476146 working-precision words and 3118 shell-pairs - PRISM was handed 33476146 working-precision words and 3118 shell-pairs - PRISM was handed 33476146 working-precision words and 3118 shell-pairs - PRISM was handed 33476146 working-precision words and 3118 shell-pairs - PRISM was handed 33476146 working-precision words and 3118 shell-pairs - PRISM was handed 33476146 working-precision words and 3118 shell-pairs - PRISM was handed 33476146 working-precision words and 3118 shell-pairs - PRISM was handed 33476146 working-precision words and 3118 shell-pairs - PRISM was handed 33476146 working-precision words and 3118 shell-pairs - PRISM was handed 33476146 working-precision words and 3118 shell-pairs - PRISM was handed 33476146 working-precision words and 3118 shell-pairs - PRISM was handed 33476146 working-precision words and 3118 shell-pairs - PRISM was handed 33476146 working-precision words and 3118 shell-pairs - PRISM was handed 33476146 working-precision words and 3118 shell-pairs - PRISM was handed 33476146 working-precision words and 3118 shell-pairs - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 2 NShTot= 1969 NBatch= 179 AvBLen= 11.0 - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 3 NShTot= 1903 NBatch= 173 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 6 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 9 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 12 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 19 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 16 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 14 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 13 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 0 NShTot= 2090 NBatch= 190 AvBLen= 11.0 - IPart= 15 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 1 NShTot= 2013 NBatch= 183 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -4.171080078302D-01 Y= 7.068080061822D-01 Z= 3.763442232865D-01 - I= 1 X= 3.859665056721D+00 Y= 6.945001400681D+00 Z= 1.283579707758D+00 - I= 2 X= -7.707506993464D+00 Y= -9.049713210495D+00 Z= -3.013727138296D+00 - I= 3 X= 2.781174165912D+00 Y= 1.922329053789D+00 Z= -4.350153374720D-01 - I= 4 X= 2.109953179316D+00 Y= -2.570549911073D+00 Z= 5.174531545038D-01 - I= 5 X= 2.283058528842D+00 Y= 9.392245876671D-01 Z= 1.553431774684D+00 - I= 6 X= -1.406422138876D+00 Y= 2.372858488875D+00 Z= 2.455721229545D-01 - I= 7 X= 1.252234169630D+00 Y= 4.943520906047D-01 Z= -2.601372322808D+00 - I= 8 X= -6.389452134422D-01 Y= -6.390147851792D-01 Z= 2.759892347813D+00 - I= 9 X= 1.983972103849D+00 Y= -2.275247585366D+00 Z= -4.220064941062D-01 - I= 10 X= -2.623649463274D+00 Y= 2.895101204645D+00 Z= 1.702982539603D+00 - I= 11 X= -1.893533395213D+00 Y= -1.034341334148D+00 Z= -1.590790354635D+00 - Leave Link 701 at Thu May 23 13:54:47 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:54:47 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670733884 working-precision words and 3252 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5289378 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472214 working-precision words and 3252 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472214 working-precision words and 3252 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472214 working-precision words and 3252 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472214 working-precision words and 3252 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472214 working-precision words and 3252 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472214 working-precision words and 3252 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472214 working-precision words and 3252 shell-pairs - PrismC was handed 33472214 working-precision words and 3252 shell-pairs - PrismC was handed 33472214 working-precision words and 3252 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472214 working-precision words and 3252 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472214 working-precision words and 3252 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472214 working-precision words and 3252 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472214 working-precision words and 3252 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472214 working-precision words and 3252 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472214 working-precision words and 3252 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472214 working-precision words and 3252 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472214 working-precision words and 3252 shell-pairs - PrismC was handed 33472214 working-precision words and 3252 shell-pairs - PrismC was handed 33472214 working-precision words and 3252 shell-pairs - PrismC was handed 33472214 working-precision words and 3252 shell-pairs - IPart= 5 NShTot= 340583 NShNF= 340583 NShFF= 0 MinMC= 7 - NShCPU= 340583 NBCPU= 7031 AvBCPU= 48.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 206740 NShNF= 206740 NShFF= 0 MinMC= 7 - NShCPU= 206740 NBCPU= 4510 AvBCPU= 45.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 242992 NShNF= 242992 NShFF= 0 MinMC= 7 - NShCPU= 242992 NBCPU= 5034 AvBCPU= 48.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 155138 NShNF= 155138 NShFF= 0 MinMC= 7 - NShCPU= 155138 NBCPU= 4172 AvBCPU= 37.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 190367 NShNF= 190367 NShFF= 0 MinMC= 7 - NShCPU= 190367 NBCPU= 4920 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 215604 NShNF= 215604 NShFF= 0 MinMC= 7 - NShCPU= 215604 NBCPU= 4908 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 178406 NShNF= 178406 NShFF= 0 MinMC= 7 - NShCPU= 178406 NBCPU= 4257 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 184677 NShNF= 184677 NShFF= 0 MinMC= 7 - NShCPU= 184677 NBCPU= 4531 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 188313 NShNF= 188313 NShFF= 0 MinMC= 7 - NShCPU= 188313 NBCPU= 4114 AvBCPU= 45.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 253798 NShNF= 253798 NShFF= 0 MinMC= 7 - NShCPU= 253798 NBCPU= 6186 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 177705 NShNF= 177705 NShFF= 0 MinMC= 7 - NShCPU= 177705 NBCPU= 4337 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 261586 NShNF= 261586 NShFF= 0 MinMC= 7 - NShCPU= 261586 NBCPU= 6605 AvBCPU= 39.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 165396 NShNF= 165396 NShFF= 0 MinMC= 7 - NShCPU= 165396 NBCPU= 4345 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 160308 NShNF= 160308 NShFF= 0 MinMC= 7 - NShCPU= 160308 NBCPU= 4120 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 180871 NShNF= 180871 NShFF= 0 MinMC= 7 - NShCPU= 180871 NBCPU= 4179 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 175142 NShNF= 175142 NShFF= 0 MinMC= 7 - NShCPU= 175142 NBCPU= 4242 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 206541 NShNF= 206541 NShFF= 0 MinMC= 7 - NShCPU= 206541 NBCPU= 4576 AvBCPU= 45.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 177866 NShNF= 177866 NShFF= 0 MinMC= 7 - NShCPU= 177866 NBCPU= 4271 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 321806 NShNF= 321806 NShFF= 0 MinMC= 7 - NShCPU= 321806 NBCPU= 6988 AvBCPU= 46.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 207179 NShNF= 207179 NShFF= 0 MinMC= 7 - NShCPU= 207179 NBCPU= 4577 AvBCPU= 45.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5694465 LenVP= 33472215 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 2 11015 of 12524 points in 11 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9613 of 11076 points in 12 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 9001 of 9826 points in 9 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10533 of 11582 points in 10 batches and 80 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10452 of 11322 points in 11 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11209 of 11892 points in 9 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 19249 of 22074 points in 22 batches and 96 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 8697 of 9482 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 9933 of 10732 points in 10 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 19049 of 20552 points in 17 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10800 of 12060 points in 12 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9908 of 11034 points in 11 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10064 of 10676 points in 11 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10185 of 11398 points in 11 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 9444 of 10142 points in 10 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10200 of 11280 points in 12 batches and 101 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 12190 of 13338 points in 11 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10051 of 10442 points in 8 batches and 35 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 12163 of 13282 points in 12 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 11574 of 12642 points in 11 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -4.171080078302D-01 Y= 7.068080061822D-01 Z= 3.763442232865D-01 - I= 1 X= 3.412997792124D-03 Y= -1.514973473614D-03 Z= -1.378351084470D-03 - I= 2 X= -8.240774278665D-04 Y= 3.220700996112D-03 Z= 1.586949082107D-03 - I= 3 X= -1.955769387916D-04 Y= 9.861327131455D-05 Z= 5.377052455302D-05 - I= 4 X= 3.019705799101D-04 Y= -2.527935998309D-07 Z= -6.891093071548D-05 - I= 5 X= -1.065967252285D-04 Y= 2.693516714802D-05 Z= 1.272457975938D-04 - I= 6 X= -1.006957413123D-04 Y= 1.772628551100D-05 Z= -1.747571436335D-04 - I= 7 X= 9.590914388169D-05 Y= -1.685370527111D-04 Z= 9.113658491922D-05 - I= 8 X= -3.552918166483D-05 Y= -1.149001768481D-04 Z= 3.362477645563D-05 - I= 9 X= 7.263335421603D-05 Y= 8.701634875496D-05 Z= -2.519438335014D-04 - I= 10 X= -2.168681528255D-03 Y= -1.968197874441D-03 Z= -3.759294672794D-04 - I= 11 X= -4.523533270142D-04 Y= 3.158693023095D-04 Z= 3.571656939851D-04 - Leave Link 703 at Thu May 23 13:54:51 2019, MaxMem= 671088640 cpu: 89.8 elap: 4.5 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-4.17108008D-01 7.06808006D-01 3.76344223D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.003412998 -0.001514973 -0.001378351 - 2 8 -0.000824077 0.003220701 0.001586949 - 3 6 -0.000195577 0.000098613 0.000053771 - 4 6 0.000301971 -0.000000253 -0.000068911 - 5 1 -0.000106597 0.000026935 0.000127246 - 6 1 -0.000100696 0.000017726 -0.000174757 - 7 1 0.000095909 -0.000168537 0.000091137 - 8 1 -0.000035529 -0.000114900 0.000033625 - 9 1 0.000072633 0.000087016 -0.000251944 - 10 1 -0.002168682 -0.001968198 -0.000375929 - 11 1 -0.000452353 0.000315869 0.000357166 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003412998 RMS 0.001085973 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.003202570 -0.001530675 -0.001801148 - 2 8 -0.000479086 0.001572665 0.003296608 - 3 6 -0.000183947 0.000062335 0.000114647 - 4 6 0.000296829 -0.000084772 -0.000025328 - 5 1 -0.000097086 0.000132224 0.000037029 - 6 1 -0.000108279 -0.000169466 0.000023472 - 7 1 0.000087035 0.000088822 -0.000174484 - 8 1 -0.000042655 0.000037429 -0.000111241 - 9 1 0.000065567 -0.000256893 0.000077654 - 10 1 -0.002335046 -0.000226775 -0.001792886 - 11 1 -0.000405901 0.000375104 0.000355676 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003296608 RMS 0.001085973 - Final forces over variables, Energy=-2.30711447D+02: - -8.88711278D-04 8.30696163D-05 1.22454811D-04-2.23921723D-04 - -1.57271051D-05 1.27700406D-05-1.58396268D-06 3.59082908D-05 - -2.40004657D-05-7.57076883D-05-1.23079413D-03 1.16065634D-03 - -3.12158535D-04-2.87857979D-05-2.86891367D-05 1.24007828D-05 - 2.93522598D-05 1.11286532D-05 7.39348264D-06 2.35558799D-04 - -6.43833549D-05-4.02195065D-04 2.95105675D-05 5.09111164D-05 - 1.67231370D-04-9.48425426D-05 3.26329312D-05-7.06144785D-05 - -9.02870729D-05 3.59893410D-05-1.16169712D-04-8.64951591D-06 - 3.74544197D-05-1.14704633D-04-7.18443722D-06 3.90483908D-05 - -1.13110662D-04-5.59046612D-06-1.05693763D-04-2.51195791D-05 - 1.19105779D-04 - Leave Link 716 at Thu May 23 13:54:51 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.003203323 RMS 0.000833318 - Search for a saddle point. - Step number 22 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 6 7 10 11 12 - 13 14 15 16 17 - 21 22 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00098 -0.00005 0.00099 0.00165 0.00307 - Eigenvalues --- 0.00512 0.01916 0.03503 0.04432 0.04513 - Eigenvalues --- 0.04554 0.09056 0.11337 0.11498 0.11914 - Eigenvalues --- 0.12433 0.16174 0.16880 0.29798 0.33715 - Eigenvalues --- 0.33917 0.34282 0.34899 0.35147 0.36583 - Eigenvalues --- 0.48444 0.52575 - Eigenvectors required to have negative eigenvalues: - D1 A3 D2 R3 D10 - 1 -0.61333 -0.55849 0.48655 0.15102 -0.07986 - D7 D4 D11 D8 D12 - 1 -0.07916 -0.07749 -0.07263 -0.07193 -0.07071 - Eigenvalue 2 is -5.00D-05 should be greater than 0.000000 Eigenvector: - D3 D2 D1 A3 D10 - 1 0.78921 0.46834 0.34406 0.08274 -0.05478 - D14 D4 D12 D13 D7 - 1 0.05423 -0.05339 -0.05324 0.05294 -0.05278 - RFO step: Lambda0=2.568231381D-11 Lambda=-3.16611723D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.06706254 RMS(Int)= 0.00306279 - Iteration 2 RMS(Cart)= 0.00391510 RMS(Int)= 0.00004979 - Iteration 3 RMS(Cart)= 0.00000726 RMS(Int)= 0.00004908 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004908 - ITry= 1 IFail=0 DXMaxC= 1.94D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47114 0.00269 0.00000 0.00113 0.00113 2.47228 - R2 1.83774 -0.00022 0.00000 -0.00010 -0.00010 1.83764 - R3 4.96612 0.00052 0.00000 0.11922 0.11922 5.08534 - R4 2.87882 0.00015 0.00000 0.00012 0.00012 2.87895 - R5 2.05974 -0.00000 0.00000 -0.00004 -0.00004 2.05971 - R6 2.05850 -0.00006 0.00000 0.00032 0.00032 2.05882 - R7 2.05937 0.00006 0.00000 0.00009 0.00009 2.05946 - R8 2.06013 -0.00005 0.00000 -0.00061 -0.00061 2.05952 - R9 2.05954 -0.00003 0.00000 0.00007 0.00007 2.05961 - R10 2.05807 0.00010 0.00000 -0.00013 -0.00013 2.05795 - A1 1.82328 0.00320 0.00000 0.02533 0.02515 1.84843 - A2 1.36906 -0.00298 0.00000 -0.02848 -0.02863 1.34043 - A3 2.94682 -0.00053 0.00000 -0.01046 -0.01047 2.93636 - A4 1.94440 0.00002 0.00000 0.00019 0.00019 1.94459 - A5 1.93667 -0.00003 0.00000 -0.00137 -0.00137 1.93530 - A6 1.93946 0.00017 0.00000 0.00191 0.00191 1.94137 - A7 1.88367 -0.00003 0.00000 -0.00053 -0.00053 1.88314 - A8 1.87831 -0.00009 0.00000 -0.00018 -0.00018 1.87813 - A9 1.87857 -0.00006 0.00000 -0.00007 -0.00007 1.87850 - A10 1.94077 -0.00007 0.00000 -0.00100 -0.00100 1.93977 - A11 1.93984 -0.00004 0.00000 0.00119 0.00119 1.94103 - A12 1.94118 0.00029 0.00000 -0.00046 -0.00046 1.94072 - A13 1.88136 -0.00004 0.00000 -0.00121 -0.00121 1.88015 - A14 1.87023 0.00005 0.00000 0.00260 0.00260 1.87283 - A15 1.88761 -0.00020 0.00000 -0.00110 -0.00110 1.88650 - A16 1.91843 0.00072 0.00000 -0.05375 -0.05375 1.86467 - D1 1.81171 0.00006 0.00000 -0.03532 -0.03542 1.77629 - D2 -2.56996 -0.00044 0.00000 -0.04902 -0.04915 -2.61911 - D3 -0.71464 0.00035 0.00000 -0.07626 -0.07613 -0.79077 - D4 0.99475 -0.00002 0.00000 0.04134 0.04134 1.03608 - D5 -1.10130 0.00010 0.00000 0.04274 0.04274 -1.05856 - D6 3.07764 0.00019 0.00000 0.04364 0.04364 3.12128 - D7 -1.10453 0.00002 0.00000 0.04281 0.04281 -1.06173 - D8 3.08260 0.00014 0.00000 0.04421 0.04421 3.12681 - D9 0.97836 0.00023 0.00000 0.04511 0.04511 1.02347 - D10 3.08912 -0.00000 0.00000 0.04253 0.04253 3.13165 - D11 0.99307 0.00012 0.00000 0.04393 0.04393 1.03700 - D12 -1.11117 0.00021 0.00000 0.04484 0.04484 -1.06633 - D13 -1.13652 -0.00031 0.00000 -0.10039 -0.10039 -1.23691 - D14 0.98798 -0.00019 0.00000 -0.10021 -0.10021 0.88776 - D15 3.01191 -0.00031 0.00000 -0.10084 -0.10084 2.91107 - Item Value Threshold Converged? - Maximum Force 0.003203 0.000450 NO - RMS Force 0.000833 0.000300 NO - Maximum Displacement 0.193910 0.001800 NO - RMS Displacement 0.068023 0.001200 NO - Predicted change in Energy=-1.703559D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:54:52 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.353285 -0.379660 -0.647645 - 2 8 0 2.057822 0.040356 0.371564 - 3 6 0 -2.074663 0.155573 -0.383923 - 4 6 0 -1.401322 -0.201106 0.935304 - 5 1 0 -2.942904 -0.476155 -0.571187 - 6 1 0 -1.384680 0.032134 -1.217984 - 7 1 0 -2.413786 1.191280 -0.386591 - 8 1 0 -1.071726 -1.239912 0.940137 - 9 1 0 -2.082542 -0.065222 1.775156 - 10 1 0 1.976548 -0.851213 -1.226274 - 11 1 0 -0.522651 0.418353 1.108989 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308272 0.000000 - 3 C 3.479489 4.202555 0.000000 - 4 C 3.182054 3.513088 1.523472 0.000000 - 5 H 4.297953 5.114961 1.089950 2.172934 0.000000 - 6 H 2.826890 3.791774 1.089482 2.165947 1.762035 - 7 H 4.089844 4.679178 1.089817 2.170536 1.759085 - 8 H 3.023535 3.428766 2.169423 1.089851 2.523635 - 9 H 4.215892 4.373081 2.170354 1.089897 2.532669 - 10 H 0.972435 1.831553 4.258578 4.062643 4.977030 - 11 H 2.691045 2.710262 2.169466 1.089018 3.079085 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758947 0.000000 - 8 H 2.524584 3.077666 0.000000 - 9 H 3.074959 2.522235 1.760370 0.000000 - 10 H 3.475374 4.914456 3.759841 5.109068 0.000000 - 11 H 2.511387 2.531910 1.754947 1.763770 3.648459 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 5.62D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.472726 0.582882 0.172483 - 2 8 0 -2.071563 -0.498161 -0.256836 - 3 6 0 1.989516 0.579875 -0.173516 - 4 6 0 1.402556 -0.780251 0.182156 - 5 1 0 2.804577 0.849538 0.498011 - 6 1 0 1.230874 1.359154 -0.109045 - 7 1 0 2.383657 0.586170 -1.189545 - 8 1 0 1.017898 -0.787879 1.201840 - 9 1 0 2.153609 -1.566276 0.104953 - 10 1 0 -2.164117 1.120706 0.594804 - 11 1 0 0.575381 -1.036933 -0.478038 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.3902934 2.4600978 2.2113905 - Leave Link 202 at Thu May 23 13:54:52 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.8451125345 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:54:52 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.10D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:54:52 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:54:52 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999950 0.009684 0.002375 0.000838 Ang= 1.15 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652751085475 - Leave Link 401 at Thu May 23 13:54:53 2019, MaxMem= 671088640 cpu: 11.7 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.704173473333 - DIIS: error= 4.04D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.704173473333 IErMin= 1 ErrMin= 4.04D-03 - ErrMax= 4.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-02 BMatP= 1.74D-02 - IDIUse=3 WtCom= 9.60D-01 WtEn= 4.04D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.982 Goal= None Shift= 0.000 - GapD= 0.982 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.65D-04 MaxDP=7.23D-03 OVMax= 3.13D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711009833832 Delta-E= -0.006836360499 Rises=F Damp=F - DIIS: error= 1.24D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711009833832 IErMin= 2 ErrMin= 1.24D-03 - ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-04 BMatP= 1.74D-02 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 - Coeff-Com: -0.177D+00 0.118D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.175D+00 0.118D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.03D-05 MaxDP=2.49D-03 DE=-6.84D-03 OVMax= 1.38D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711551132169 Delta-E= -0.000541298337 Rises=F Damp=F - DIIS: error= 3.94D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711551132169 IErMin= 3 ErrMin= 3.94D-04 - ErrMax= 3.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 7.95D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 - Coeff-Com: -0.401D-01 0.150D+00 0.890D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.399D-01 0.150D+00 0.890D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.60D-05 MaxDP=1.16D-03 DE=-5.41D-04 OVMax= 4.75D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711580351007 Delta-E= -0.000029218837 Rises=F Damp=F - DIIS: error= 4.13D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711580351007 IErMin= 3 ErrMin= 3.94D-04 - ErrMax= 4.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-05 BMatP= 1.02D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.13D-03 - Coeff-Com: 0.159D-01-0.183D+00 0.572D+00 0.596D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.159D-01-0.183D+00 0.569D+00 0.598D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.44D-05 MaxDP=6.16D-04 DE=-2.92D-05 OVMax= 2.61D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711603360807 Delta-E= -0.000023009800 Rises=F Damp=F - DIIS: error= 1.46D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711603360807 IErMin= 5 ErrMin= 1.46D-04 - ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-06 BMatP= 9.92D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 - Coeff-Com: 0.968D-02-0.697D-01 0.365D-01 0.166D+00 0.857D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.967D-02-0.696D-01 0.365D-01 0.166D+00 0.858D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.38D-06 MaxDP=2.76D-04 DE=-2.30D-05 OVMax= 1.48D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.711619463536 Delta-E= -0.000016102730 Rises=F Damp=F - DIIS: error= 6.28D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711619463536 IErMin= 1 ErrMin= 6.28D-05 - ErrMax= 6.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 1.82D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.38D-06 MaxDP=2.76D-04 DE=-1.61D-05 OVMax= 9.72D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.711620709069 Delta-E= -0.000001245533 Rises=F Damp=F - DIIS: error= 4.87D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711620709069 IErMin= 2 ErrMin= 4.87D-05 - ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-07 BMatP= 1.82D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.273D+00 0.727D+00 - Coeff: 0.273D+00 0.727D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.26D-06 MaxDP=9.76D-05 DE=-1.25D-06 OVMax= 6.32D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.711621229219 Delta-E= -0.000000520150 Rises=F Damp=F - DIIS: error= 4.35D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711621229219 IErMin= 3 ErrMin= 4.35D-05 - ErrMax= 4.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 7.62D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.197D+00 0.199D+00 0.998D+00 - Coeff: -0.197D+00 0.199D+00 0.998D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.97D-06 MaxDP=1.53D-04 DE=-5.20D-07 OVMax= 9.64D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.711621790563 Delta-E= -0.000000561344 Rises=F Damp=F - DIIS: error= 3.44D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711621790563 IErMin= 4 ErrMin= 3.44D-05 - ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 3.30D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.172D+00-0.865D-01 0.490D+00 0.769D+00 - Coeff: -0.172D+00-0.865D-01 0.490D+00 0.769D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.32D-06 MaxDP=9.87D-05 DE=-5.61D-07 OVMax= 7.82D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.711622143627 Delta-E= -0.000000353064 Rises=F Damp=F - DIIS: error= 2.88D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711622143627 IErMin= 5 ErrMin= 2.88D-05 - ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 2.00D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.850D-01-0.203D+00-0.646D+00 0.341D+00 0.142D+01 - Coeff: 0.850D-01-0.203D+00-0.646D+00 0.341D+00 0.142D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.44D-06 MaxDP=1.99D-04 DE=-3.53D-07 OVMax= 1.54D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.711622656072 Delta-E= -0.000000512445 Rises=F Damp=F - DIIS: error= 1.84D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711622656072 IErMin= 6 ErrMin= 1.84D-05 - ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-08 BMatP= 1.14D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.396D-01 0.392D+00 0.815D+00-0.107D+01-0.250D+01 0.341D+01 - Coeff: -0.396D-01 0.392D+00 0.815D+00-0.107D+01-0.250D+01 0.341D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.09D-06 MaxDP=3.35D-04 DE=-5.12D-07 OVMax= 2.47D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711623103561 Delta-E= -0.000000447489 Rises=F Damp=F - DIIS: error= 5.53D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711623103561 IErMin= 7 ErrMin= 5.53D-06 - ErrMax= 5.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 5.05D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.445D-01 0.234D+00 0.541D+00-0.558D+00-0.153D+01 0.145D+01 - Coeff-Com: 0.901D+00 - Coeff: -0.445D-01 0.234D+00 0.541D+00-0.558D+00-0.153D+01 0.145D+01 - Coeff: 0.901D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.75D-06 MaxDP=1.30D-04 DE=-4.47D-07 OVMax= 9.56D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711623153999 Delta-E= -0.000000050438 Rises=F Damp=F - DIIS: error= 1.12D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711623153999 IErMin= 8 ErrMin= 1.12D-06 - ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-10 BMatP= 1.05D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.355D-02-0.484D-02-0.148D-01 0.461D-01 0.448D-01-0.205D+00 - Coeff-Com: 0.207D+00 0.930D+00 - Coeff: -0.355D-02-0.484D-02-0.148D-01 0.461D-01 0.448D-01-0.205D+00 - Coeff: 0.207D+00 0.930D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.28D-07 MaxDP=2.49D-05 DE=-5.04D-08 OVMax= 1.83D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711623155723 Delta-E= -0.000000001723 Rises=F Damp=F - DIIS: error= 4.05D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711623155723 IErMin= 9 ErrMin= 4.05D-07 - ErrMax= 4.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-11 BMatP= 8.50D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.333D-02-0.215D-01-0.524D-01 0.624D-01 0.148D+00-0.173D+00 - Coeff-Com: -0.486D-01 0.171D+00 0.911D+00 - Coeff: 0.333D-02-0.215D-01-0.524D-01 0.624D-01 0.148D+00-0.173D+00 - Coeff: -0.486D-01 0.171D+00 0.911D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.45D-08 MaxDP=1.86D-06 DE=-1.72D-09 OVMax= 1.32D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711623155760 Delta-E= -0.000000000038 Rises=F Damp=F - DIIS: error= 1.15D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711623155760 IErMin=10 ErrMin= 1.15D-07 - ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-12 BMatP= 5.93D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.178D-03 0.332D-02 0.864D-02-0.103D-01-0.293D-01 0.454D-01 - Coeff-Com: -0.114D-01-0.106D+00-0.137D+00 0.124D+01 - Coeff: -0.178D-03 0.332D-02 0.864D-02-0.103D-01-0.293D-01 0.454D-01 - Coeff: -0.114D-01-0.106D+00-0.137D+00 0.124D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.21D-08 MaxDP=4.61D-07 DE=-3.77D-11 OVMax= 2.21D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711623155764 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 7.40D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711623155764 IErMin=11 ErrMin= 7.40D-08 - ErrMax= 7.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 6.43D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.404D-03 0.298D-02 0.637D-02-0.636D-02-0.221D-01 0.251D-01 - Coeff-Com: 0.455D-02-0.293D-01-0.110D+00 0.813D-01 0.105D+01 - Coeff: -0.404D-03 0.298D-02 0.637D-02-0.636D-02-0.221D-01 0.251D-01 - Coeff: 0.455D-02-0.293D-01-0.110D+00 0.813D-01 0.105D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.51D-09 MaxDP=1.79D-07 DE=-3.30D-12 OVMax= 9.43D-07 - - SCF Done: E(UM062X) = -230.711623156 A.U. after 16 cycles - NFock= 16 Conv=0.45D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295003826777D+02 PE=-7.808046949582D+02 EE= 2.007475765902D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 13:55:33 2019, MaxMem= 671088640 cpu: 563.4 elap: 40.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.51D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711616 working-precision words and 3244 shell-pairs - IPart= 0 NShTot= 3244 NBatch= 61 AvBLen= 53.2 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462106 working-precision words and 3372 shell-pairs - PRISM was handed 33462106 working-precision words and 3372 shell-pairs - PRISM was handed 33462106 working-precision words and 3372 shell-pairs - PRISM was handed 33462106 working-precision words and 3372 shell-pairs - PRISM was handed 33462106 working-precision words and 3372 shell-pairs - PRISM was handed 33462106 working-precision words and 3372 shell-pairs - PRISM was handed 33462106 working-precision words and 3372 shell-pairs - PRISM was handed 33462106 working-precision words and 3372 shell-pairs - PRISM was handed 33462106 working-precision words and 3372 shell-pairs - PRISM was handed 33462106 working-precision words and 3372 shell-pairs - PRISM was handed 33462106 working-precision words and 3372 shell-pairs - PRISM was handed 33462106 working-precision words and 3372 shell-pairs - PRISM was handed 33462106 working-precision words and 3372 shell-pairs - PRISM was handed 33462106 working-precision words and 3372 shell-pairs - PRISM was handed 33462106 working-precision words and 3372 shell-pairs - PRISM was handed 33462106 working-precision words and 3372 shell-pairs - PRISM was handed 33462106 working-precision words and 3372 shell-pairs - PRISM was handed 33462106 working-precision words and 3372 shell-pairs - PRISM was handed 33462106 working-precision words and 3372 shell-pairs - PRISM was handed 33462106 working-precision words and 3372 shell-pairs - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 0 NShTot= 207 NBatch= 61 AvBLen= 3.4 - IPart= 19 NShTot= 149 NBatch= 21 AvBLen= 7.1 - IPart= 2 NShTot= 194 NBatch= 50 AvBLen= 3.9 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 9 NShTot= 166 NBatch= 27 AvBLen= 6.1 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 10 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 3 NShTot= 188 NBatch= 45 AvBLen= 4.2 - IPart= 15 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 11 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 8 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 7 NShTot= 171 NBatch= 29 AvBLen= 5.9 - IPart= 1 NShTot= 202 NBatch= 58 AvBLen= 3.5 - IPart= 4 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 12 NShTot= 158 NBatch= 24 AvBLen= 6.6 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476433 working-precision words and 3110 shell-pairs - PRISM was handed 33476433 working-precision words and 3110 shell-pairs - PRISM was handed 33476433 working-precision words and 3110 shell-pairs - PRISM was handed 33476433 working-precision words and 3110 shell-pairs - PRISM was handed 33476433 working-precision words and 3110 shell-pairs - PRISM was handed 33476433 working-precision words and 3110 shell-pairs - PRISM was handed 33476433 working-precision words and 3110 shell-pairs - PRISM was handed 33476433 working-precision words and 3110 shell-pairs - PRISM was handed 33476433 working-precision words and 3110 shell-pairs - PRISM was handed 33476433 working-precision words and 3110 shell-pairs - PRISM was handed 33476433 working-precision words and 3110 shell-pairs - PRISM was handed 33476433 working-precision words and 3110 shell-pairs - PRISM was handed 33476433 working-precision words and 3110 shell-pairs - PRISM was handed 33476433 working-precision words and 3110 shell-pairs - PRISM was handed 33476433 working-precision words and 3110 shell-pairs - PRISM was handed 33476433 working-precision words and 3110 shell-pairs - PRISM was handed 33476433 working-precision words and 3110 shell-pairs - PRISM was handed 33476433 working-precision words and 3110 shell-pairs - PRISM was handed 33476433 working-precision words and 3110 shell-pairs - PRISM was handed 33476433 working-precision words and 3110 shell-pairs - IPart= 6 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 4 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 1 NShTot= 2002 NBatch= 182 AvBLen= 11.0 - IPart= 3 NShTot= 1903 NBatch= 173 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 16 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 13 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 2 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 5 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 11 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 14 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 9 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 12 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 18 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 15 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 0 NShTot= 2068 NBatch= 188 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -4.405301874296D-01 Y= 6.824278994208D-01 Z= 4.127176623419D-01 - I= 1 X= 3.595938849143D+00 Y= 6.998516359056D+00 Z= 1.975212311998D+00 - I= 2 X= -7.362655076366D+00 Y= -9.006158750773D+00 Z= -3.825619954649D+00 - I= 3 X= 2.758430913322D+00 Y= 1.875605544261D+00 Z= -5.382669373874D-01 - I= 4 X= 2.022622764054D+00 Y= -2.515568827309D+00 Z= 6.400625836713D-01 - I= 5 X= 2.269856957783D+00 Y= 9.734151444916D-01 Z= 1.536988063531D+00 - I= 6 X= -1.357426032444D+00 Y= 2.412795430829D+00 Z= 6.699885161188D-02 - I= 7 X= 1.310318238059D+00 Y= 3.237295110762D-01 Z= -2.594095437457D+00 - I= 8 X= -7.919125343320D-01 Y= -4.217187532845D-01 Z= 2.734035872393D+00 - I= 9 X= 1.970955283093D+00 Y= -2.328569527108D+00 Z= -1.328905145700D-01 - I= 10 X= -2.621051193905D+00 Y= 2.793264977570D+00 Z= 1.801284583299D+00 - I= 11 X= -1.795078168407D+00 Y= -1.105311108810D+00 Z= -1.663709422442D+00 - Leave Link 701 at Thu May 23 13:55:33 2019, MaxMem= 671088640 cpu: 5.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:55:34 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670734061 working-precision words and 3247 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5273128 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472284 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472284 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472284 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472284 working-precision words and 3247 shell-pairs - PrismC was handed 33472284 working-precision words and 3247 shell-pairs - PrismC was handed 33472284 working-precision words and 3247 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472284 working-precision words and 3247 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472284 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472284 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472284 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472284 working-precision words and 3247 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472284 working-precision words and 3247 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472284 working-precision words and 3247 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472284 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472284 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472284 working-precision words and 3247 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472284 working-precision words and 3247 shell-pairs - PrismC was handed 33472284 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472284 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472284 working-precision words and 3247 shell-pairs - IPart= 14 NShTot= 315798 NShNF= 315798 NShFF= 0 MinMC= 7 - NShCPU= 315798 NBCPU= 7589 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 207149 NShNF= 207149 NShFF= 0 MinMC= 7 - NShCPU= 207149 NBCPU= 4542 AvBCPU= 45.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 353001 NShNF= 353001 NShFF= 0 MinMC= 7 - NShCPU= 353001 NBCPU= 7692 AvBCPU= 45.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 174001 NShNF= 174001 NShFF= 0 MinMC= 7 - NShCPU= 174001 NBCPU= 4536 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 181744 NShNF= 181744 NShFF= 0 MinMC= 7 - NShCPU= 181744 NBCPU= 3668 AvBCPU= 49.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 213356 NShNF= 213356 NShFF= 0 MinMC= 7 - NShCPU= 213356 NBCPU= 4675 AvBCPU= 45.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 350835 NShNF= 350835 NShFF= 0 MinMC= 7 - NShCPU= 350835 NBCPU= 7658 AvBCPU= 45.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 185020 NShNF= 185020 NShFF= 0 MinMC= 7 - NShCPU= 185020 NBCPU= 4009 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 158354 NShNF= 158354 NShFF= 0 MinMC= 7 - NShCPU= 158354 NBCPU= 3933 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 217623 NShNF= 217623 NShFF= 0 MinMC= 7 - NShCPU= 217623 NBCPU= 5031 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 160241 NShNF= 160241 NShFF= 0 MinMC= 7 - NShCPU= 160241 NBCPU= 4036 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 171049 NShNF= 171049 NShFF= 0 MinMC= 7 - NShCPU= 171049 NBCPU= 4467 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 222294 NShNF= 222294 NShFF= 0 MinMC= 7 - NShCPU= 222294 NBCPU= 5100 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 170714 NShNF= 170714 NShFF= 0 MinMC= 7 - NShCPU= 170714 NBCPU= 4745 AvBCPU= 36.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 165598 NShNF= 165598 NShFF= 0 MinMC= 7 - NShCPU= 165598 NBCPU= 3798 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 153552 NShNF= 153552 NShFF= 0 MinMC= 7 - NShCPU= 153552 NBCPU= 4217 AvBCPU= 36.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 219037 NShNF= 219037 NShFF= 0 MinMC= 7 - NShCPU= 219037 NBCPU= 4915 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 198577 NShNF= 198577 NShFF= 0 MinMC= 7 - NShCPU= 198577 NBCPU= 4556 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 164094 NShNF= 164094 NShFF= 0 MinMC= 7 - NShCPU= 164094 NBCPU= 3552 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 173299 NShNF= 173299 NShFF= 0 MinMC= 7 - NShCPU= 173299 NBCPU= 4208 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5677057 LenVP= 33472285 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 2 9753 of 11308 points in 13 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10663 of 11364 points in 9 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 11158 of 13512 points in 14 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10332 of 11336 points in 11 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 8790 of 9496 points in 10 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10613 of 11856 points in 12 batches and 87 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 15218 of 15944 points in 14 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 8806 of 10170 points in 11 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 8877 of 9468 points in 9 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10700 of 11680 points in 11 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 16106 of 16778 points in 13 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10343 of 11630 points in 12 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 13892 of 16154 points in 14 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 19428 of 21156 points in 18 batches and 113 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 8724 of 9026 points in 7 batches and 26 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 9730 of 10234 points in 9 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 9289 of 9812 points in 9 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11422 of 13380 points in 13 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 9034 of 9454 points in 9 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 12518 of 13598 points in 12 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -4.405301874296D-01 Y= 6.824278994208D-01 Z= 4.127176623419D-01 - I= 1 X= -1.498528935282D-04 Y= -4.565144378956D-04 Z= -1.109976974794D-04 - I= 2 X= 8.648303619907D-06 Y= -8.216596885546D-05 Z= -7.070401184750D-05 - I= 3 X= 9.290428975461D-06 Y= 2.397410007227D-05 Z= -1.074259182154D-05 - I= 4 X= -1.481542499282D-04 Y= 1.133448255382D-04 Z= 1.112645835861D-04 - I= 5 X= -9.068628642694D-06 Y= -1.500292976564D-05 Z= 7.852982695233D-07 - I= 6 X= -5.314025174119D-06 Y= -2.337231427774D-05 Z= -2.268211973651D-05 - I= 7 X= 1.894917295986D-05 Y= 6.582989951431D-06 Z= 1.255676160206D-05 - I= 8 X= 1.114050179062D-04 Y= -6.327026754971D-05 Z= -3.346286996608D-05 - I= 9 X= -2.094862499313D-05 Y= 2.013812762325D-06 Z= 1.633340862423D-06 - I= 10 X= 2.661894873355D-04 Y= 3.157583914430D-04 Z= 1.047911783050D-04 - I= 11 X= -8.114398859727D-05 Y= 1.786517985127D-04 Z= 1.755812826909D-05 - Leave Link 703 at Thu May 23 13:55:38 2019, MaxMem= 671088640 cpu: 90.2 elap: 4.5 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-4.40530187D-01 6.82427899D-01 4.12717662D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000149853 -0.000456514 -0.000110998 - 2 8 0.000008648 -0.000082166 -0.000070704 - 3 6 0.000009290 0.000023974 -0.000010743 - 4 6 -0.000148154 0.000113345 0.000111265 - 5 1 -0.000009069 -0.000015003 0.000000785 - 6 1 -0.000005314 -0.000023372 -0.000022682 - 7 1 0.000018949 0.000006583 0.000012557 - 8 1 0.000111405 -0.000063270 -0.000033463 - 9 1 -0.000020949 0.000002014 0.000001633 - 10 1 0.000266189 0.000315758 0.000104791 - 11 1 -0.000081144 0.000178652 0.000017558 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000456514 RMS 0.000128304 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000191241 -0.000112840 -0.000440313 - 2 8 -0.000001645 -0.000072899 -0.000080673 - 3 6 0.000010581 -0.000010695 0.000023455 - 4 6 -0.000132608 0.000121735 0.000121541 - 5 1 -0.000010176 0.000000944 -0.000014266 - 6 1 -0.000008343 -0.000022876 -0.000022273 - 7 1 0.000020049 0.000011644 0.000004748 - 8 1 0.000104111 -0.000040931 -0.000070848 - 9 1 -0.000020607 0.000002824 0.000003597 - 10 1 0.000295558 0.000097107 0.000291131 - 11 1 -0.000065679 0.000025987 0.000183902 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000440313 RMS 0.000128304 - Final forces over variables, Energy=-2.30711623D+02: - 2.69208705D-03-2.17764488D-04 5.16024906D-04 1.52092607D-04 - -3.84016482D-06-6.35757545D-05 6.45066182D-05-5.17671558D-05 - -3.16668204D-05 9.50555384D-05 3.20332333D-03-2.98188125D-03 - -5.34837155D-04 2.48777317D-05-2.77477446D-05 1.72528910D-04 - -3.10142933D-05-8.72977431D-05-6.11641435D-05-6.50876407D-05 - -4.35313439D-05 2.93341935D-04-4.07758080D-05 4.76509453D-05 - -2.01925420D-04 7.16504461D-04 6.36168489D-05-4.41982573D-04 - 3.51962365D-04-2.28754058D-05 1.01726910D-04 1.88575128D-04 - 1.85002258D-05 1.43102542D-04 2.29950760D-04-1.95286303D-07 - 1.24407030D-04 2.11255248D-04-3.13920499D-04-1.86284789D-04 - -3.10878518D-04 - Leave Link 716 at Thu May 23 13:55:38 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000249899 RMS 0.000058921 - Search for a saddle point. - Step number 23 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 7 10 11 12 13 - 14 15 16 17 18 - 22 23 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 - Eigenvalues --- -0.00144 -0.00046 0.00054 0.00150 0.00291 - Eigenvalues --- 0.00370 0.01956 0.03524 0.04457 0.04519 - Eigenvalues --- 0.04556 0.09055 0.11378 0.11501 0.11916 - Eigenvalues --- 0.12471 0.16174 0.16914 0.29812 0.33716 - Eigenvalues --- 0.33917 0.34282 0.34899 0.35147 0.36585 - Eigenvalues --- 0.48449 0.52581 - Eigenvectors required to have negative eigenvalues: - D1 D2 A3 R3 D14 - 1 -0.65984 0.54604 -0.50632 0.06270 0.02815 - D10 D7 D4 D3 D15 - 1 -0.02738 -0.02679 -0.02560 0.02222 0.02104 - Eigenvalue 2 is -4.60D-04 should be greater than 0.000000 Eigenvector: - D3 D1 A3 R3 D14 - 1 0.66444 0.42481 -0.32960 -0.25298 0.19722 - D13 D15 A16 D2 A2 - 1 0.19148 0.19121 0.18515 0.17133 0.13212 - RFO step: Lambda0=2.328960965D-07 Lambda=-5.27979644D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.674 - Iteration 1 RMS(Cart)= 0.01514384 RMS(Int)= 0.06412227 - Iteration 2 RMS(Cart)= 0.01032526 RMS(Int)= 0.05261740 - Iteration 3 RMS(Cart)= 0.00720990 RMS(Int)= 0.04428848 - Iteration 4 RMS(Cart)= 0.00528595 RMS(Int)= 0.03836874 - Iteration 5 RMS(Cart)= 0.00418287 RMS(Int)= 0.03378853 - Iteration 6 RMS(Cart)= 0.00348070 RMS(Int)= 0.03004541 - Iteration 7 RMS(Cart)= 0.00300790 RMS(Int)= 0.02686072 - Iteration 8 RMS(Cart)= 0.00268001 RMS(Int)= 0.02406334 - Iteration 9 RMS(Cart)= 0.00245063 RMS(Int)= 0.02154054 - Iteration 10 RMS(Cart)= 0.00229178 RMS(Int)= 0.01921479 - Iteration 11 RMS(Cart)= 0.00218532 RMS(Int)= 0.01703206 - Iteration 12 RMS(Cart)= 0.00211862 RMS(Int)= 0.01495599 - Iteration 13 RMS(Cart)= 0.00208239 RMS(Int)= 0.01296582 - Iteration 14 RMS(Cart)= 0.00206937 RMS(Int)= 0.01105782 - Iteration 15 RMS(Cart)= 0.00207365 RMS(Int)= 0.00925143 - Iteration 16 RMS(Cart)= 0.00209010 RMS(Int)= 0.00760423 - Iteration 17 RMS(Cart)= 0.00211351 RMS(Int)= 0.00623937 - Iteration 18 RMS(Cart)= 0.00213155 RMS(Int)= 0.00536173 - Iteration 19 RMS(Cart)= 0.00197673 RMS(Int)= 0.00508932 - Iteration 20 RMS(Cart)= 0.00038101 RMS(Int)= 0.00506630 - Iteration 21 RMS(Cart)= 0.00002036 RMS(Int)= 0.00506626 - Iteration 22 RMS(Cart)= 0.00000028 RMS(Int)= 0.00506626 - ITry= 1 IFail=0 DXMaxC= 2.56D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47228 -0.00009 0.00000 0.00029 0.00029 2.47257 - R2 1.83764 -0.00003 0.00000 -0.00024 -0.00024 1.83739 - R3 5.08534 0.00025 0.00000 0.17648 0.17648 5.26182 - R4 2.87895 -0.00000 0.00000 -0.00050 -0.00050 2.87845 - R5 2.05971 0.00001 0.00000 0.00009 0.00009 2.05979 - R6 2.05882 0.00001 0.00000 0.00032 0.00032 2.05914 - R7 2.05946 0.00001 0.00000 0.00013 0.00013 2.05958 - R8 2.05952 0.00007 0.00000 -0.00015 -0.00015 2.05937 - R9 2.05961 0.00002 0.00000 -0.00006 -0.00006 2.05955 - R10 2.05795 -0.00002 0.00000 0.00007 0.00007 2.05802 - A1 1.84843 -0.00010 0.00000 -0.01927 0.00345 1.85188 - A2 1.34043 0.00005 0.00000 -0.07345 -0.05075 1.28968 - A3 2.93636 0.00014 0.00000 0.19768 0.19685 3.13321 - A4 1.94459 0.00002 0.00000 0.00073 0.00072 1.94532 - A5 1.93530 0.00002 0.00000 -0.00142 -0.00142 1.93388 - A6 1.94137 -0.00002 0.00000 0.00063 0.00063 1.94200 - A7 1.88314 -0.00002 0.00000 -0.00048 -0.00048 1.88266 - A8 1.87813 0.00000 0.00000 -0.00029 -0.00029 1.87784 - A9 1.87850 0.00000 0.00000 0.00084 0.00084 1.87934 - A10 1.93977 -0.00002 0.00000 -0.00025 -0.00026 1.93952 - A11 1.94103 -0.00001 0.00000 0.00210 0.00210 1.94313 - A12 1.94072 -0.00000 0.00000 -0.00359 -0.00359 1.93713 - A13 1.88015 0.00004 0.00000 0.00342 0.00342 1.88357 - A14 1.87283 -0.00003 0.00000 -0.00207 -0.00207 1.87076 - A15 1.88650 0.00002 0.00000 0.00046 0.00046 1.88696 - A16 1.86467 0.00009 0.00000 -0.11062 -0.11062 1.75405 - D1 1.77629 -0.00005 0.00000 -0.21289 -0.21042 1.56587 - D2 -2.61911 0.00002 0.00000 -0.04567 -0.04301 -2.66211 - D3 -0.79077 -0.00008 0.00000 -0.30039 -0.30305 -1.09382 - D4 1.03608 0.00004 0.00000 0.02036 0.02036 1.05645 - D5 -1.05856 0.00000 0.00000 0.01479 0.01479 -1.04378 - D6 3.12128 -0.00001 0.00000 0.01522 0.01522 3.13650 - D7 -1.06173 0.00004 0.00000 0.02144 0.02144 -1.04029 - D8 3.12681 0.00000 0.00000 0.01587 0.01587 -3.14051 - D9 1.02347 -0.00001 0.00000 0.01630 0.01630 1.03977 - D10 3.13165 0.00004 0.00000 0.02091 0.02091 -3.13062 - D11 1.03700 0.00001 0.00000 0.01534 0.01534 1.05234 - D12 -1.06633 -0.00001 0.00000 0.01577 0.01577 -1.05056 - D13 -1.23691 -0.00001 0.00000 -0.10393 -0.10394 -1.34084 - D14 0.88776 -0.00005 0.00000 -0.10775 -0.10775 0.78002 - D15 2.91107 -0.00001 0.00000 -0.10459 -0.10459 2.80648 - Item Value Threshold Converged? - Maximum Force 0.000250 0.000450 YES - RMS Force 0.000059 0.000300 YES - Maximum Displacement 0.255775 0.001800 NO - RMS Displacement 0.074546 0.001200 NO - Predicted change in Energy=-2.040134D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:55:38 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.350449 -0.515010 -0.622485 - 2 8 0 2.014175 0.044509 0.356488 - 3 6 0 -2.084871 0.171522 -0.379726 - 4 6 0 -1.391687 -0.178833 0.930585 - 5 1 0 -2.912726 -0.506659 -0.586648 - 6 1 0 -1.387195 0.111977 -1.214616 - 7 1 0 -2.486796 1.184308 -0.355874 - 8 1 0 -0.981123 -1.187848 0.900189 - 9 1 0 -2.082376 -0.123023 1.771802 - 10 1 0 2.018592 -0.876484 -1.229365 - 11 1 0 -0.563061 0.499967 1.127197 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308428 0.000000 - 3 C 3.511650 4.166572 0.000000 - 4 C 3.169283 3.461122 1.523209 0.000000 - 5 H 4.263333 5.046548 1.089995 2.173251 0.000000 - 6 H 2.870266 3.747298 1.089651 2.164827 1.761902 - 7 H 4.205142 4.697376 1.089885 2.170804 1.758989 - 8 H 2.864869 3.284223 2.168947 1.089770 2.530967 - 9 H 4.203635 4.337385 2.171597 1.089868 2.529613 - 10 H 0.972307 1.833898 4.319561 4.096596 4.986757 - 11 H 2.784436 2.728293 2.166702 1.089058 3.077577 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759675 0.000000 - 8 H 2.515321 3.077640 0.000000 - 9 H 3.075255 2.529758 1.762475 0.000000 - 10 H 3.546358 5.030743 3.691915 5.137377 0.000000 - 11 H 2.512732 2.523604 1.753575 1.764072 3.756718 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 8.03D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.490665 0.571671 0.224856 - 2 8 0 -2.029895 -0.499021 -0.299389 - 3 6 0 1.995631 0.570955 -0.196363 - 4 6 0 1.383489 -0.763742 0.208645 - 5 1 0 2.749988 0.897292 0.519556 - 6 1 0 1.231555 1.345723 -0.253469 - 7 1 0 2.474754 0.505997 -1.173128 - 8 1 0 0.895551 -0.693297 1.180525 - 9 1 0 2.140835 -1.545112 0.269483 - 10 1 0 -2.230522 1.144863 0.488377 - 11 1 0 0.627597 -1.079947 -0.508773 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.3185272 2.4733583 2.2379137 - Leave Link 202 at Thu May 23 13:55:38 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 120.0019390635 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:55:38 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.02D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:55:39 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:55:39 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999916 0.012159 0.004219 -0.001195 Ang= 1.48 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652838265905 - Leave Link 401 at Thu May 23 13:55:39 2019, MaxMem= 671088640 cpu: 12.4 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.698086136934 - DIIS: error= 5.97D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.698086136934 IErMin= 1 ErrMin= 5.97D-03 - ErrMax= 5.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-02 BMatP= 3.55D-02 - IDIUse=3 WtCom= 9.40D-01 WtEn= 5.97D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.005 Goal= None Shift= 0.000 - Gap= 0.981 Goal= None Shift= 0.000 - GapD= 0.981 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.13D-04 MaxDP=1.63D-02 OVMax= 4.03D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.710036751772 Delta-E= -0.011950614838 Rises=F Damp=F - DIIS: error= 1.53D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.710036751772 IErMin= 2 ErrMin= 1.53D-03 - ErrMax= 1.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 3.55D-02 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02 - Coeff-Com: -0.151D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.149D+00 0.115D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.28D-04 MaxDP=4.70D-03 DE=-1.20D-02 OVMax= 2.06D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.710956865830 Delta-E= -0.000920114058 Rises=F Damp=F - DIIS: error= 6.47D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.710956865830 IErMin= 3 ErrMin= 6.47D-04 - ErrMax= 6.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 1.42D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.47D-03 - Coeff-Com: -0.332D-01 0.138D+00 0.895D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.330D-01 0.137D+00 0.896D+00 - Gap= 0.426 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=4.83D-05 MaxDP=2.07D-03 DE=-9.20D-04 OVMax= 1.35D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711113514823 Delta-E= -0.000156648993 Rises=F Damp=F - DIIS: error= 5.52D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711113514823 IErMin= 4 ErrMin= 5.52D-04 - ErrMax= 5.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 1.83D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.52D-03 - Coeff-Com: 0.111D-01-0.139D+00 0.384D+00 0.744D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.111D-01-0.138D+00 0.382D+00 0.745D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.76D-05 MaxDP=1.83D-03 DE=-1.57D-04 OVMax= 1.21D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711221001929 Delta-E= -0.000107487106 Rises=F Damp=F - DIIS: error= 5.00D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711221001929 IErMin= 5 ErrMin= 5.00D-04 - ErrMax= 5.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-05 BMatP= 1.05D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.00D-03 - Coeff-Com: 0.116D-01-0.956D-01 0.373D-01 0.353D+00 0.693D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.116D-01-0.952D-01 0.371D-01 0.352D+00 0.695D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=2.97D-05 MaxDP=1.51D-03 DE=-1.07D-04 OVMax= 1.00D-02 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711294936312 Delta-E= -0.000073934384 Rises=F Damp=F - DIIS: error= 4.68D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711294936312 IErMin= 6 ErrMin= 4.68D-04 - ErrMax= 4.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-05 BMatP= 5.02D-05 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.68D-03 - Coeff-Com: -0.903D-02 0.126D+00-0.406D+00-0.703D+00 0.112D+00 0.188D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.899D-02 0.125D+00-0.404D+00-0.700D+00 0.112D+00 0.188D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.66D-05 MaxDP=4.60D-03 DE=-7.39D-05 OVMax= 2.99D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711461807828 Delta-E= -0.000166871516 Rises=F Damp=F - DIIS: error= 3.37D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711461807828 IErMin= 7 ErrMin= 3.37D-04 - ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 3.10D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03 - Coeff-Com: -0.645D-02 0.458D-01 0.855D-01-0.704D-01-0.605D+00-0.361D+00 - Coeff-Com: 0.191D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.643D-02 0.457D-01 0.852D-01-0.702D-01-0.603D+00-0.360D+00 - Coeff: 0.191D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.50D-05 MaxDP=5.08D-03 DE=-1.67D-04 OVMax= 3.30D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711568128535 Delta-E= -0.000106320707 Rises=F Damp=F - DIIS: error= 1.62D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711568128535 IErMin= 8 ErrMin= 1.62D-04 - ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 1.37D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 - Coeff-Com: 0.561D-02-0.786D-01 0.203D+00 0.391D+00 0.976D-01-0.987D+00 - Coeff-Com: -0.259D+00 0.163D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.560D-02-0.784D-01 0.203D+00 0.390D+00 0.974D-01-0.986D+00 - Coeff: -0.258D+00 0.163D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.68D-05 MaxDP=3.05D-03 DE=-1.06D-04 OVMax= 1.98D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711593949564 Delta-E= -0.000025821029 Rises=F Damp=F - DIIS: error= 4.51D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711593949564 IErMin= 9 ErrMin= 4.51D-05 - ErrMax= 4.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-07 BMatP= 3.98D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.150D-03 0.332D-02-0.403D-01-0.477D-01 0.588D-01 0.169D+00 - Coeff-Com: -0.208D+00-0.260D+00 0.132D+01 - Coeff: 0.150D-03 0.332D-02-0.403D-01-0.477D-01 0.588D-01 0.169D+00 - Coeff: -0.208D+00-0.260D+00 0.132D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.74D-05 MaxDP=9.34D-04 DE=-2.58D-05 OVMax= 6.04D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711595779669 Delta-E= -0.000001830104 Rises=F Damp=F - DIIS: error= 7.20D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711595779669 IErMin=10 ErrMin= 7.20D-06 - ErrMax= 7.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 3.28D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.422D-03 0.621D-02-0.155D-01-0.274D-01-0.989D-02 0.883D-01 - Coeff-Com: -0.106D-02-0.145D+00 0.100D+00 0.100D+01 - Coeff: -0.422D-03 0.621D-02-0.155D-01-0.274D-01-0.989D-02 0.883D-01 - Coeff: -0.106D-02-0.145D+00 0.100D+00 0.100D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.48D-06 MaxDP=7.25D-05 DE=-1.83D-06 OVMax= 4.78D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 11 Pass 1 IDiag 1: - E= -230.711614401982 Delta-E= -0.000018622314 Rises=F Damp=F - DIIS: error= 1.94D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711614401982 IErMin= 1 ErrMin= 1.94D-05 - ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-07 BMatP= 6.79D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.48D-06 MaxDP=7.25D-05 DE=-1.86D-05 OVMax= 7.89D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711614521778 Delta-E= -0.000000119796 Rises=F Damp=F - DIIS: error= 3.99D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711614521778 IErMin= 2 ErrMin= 3.99D-06 - ErrMax= 3.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 6.79D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.323D-01 0.103D+01 - Coeff: -0.323D-01 0.103D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.15D-07 MaxDP=1.53D-05 DE=-1.20D-07 OVMax= 3.63D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711614524437 Delta-E= -0.000000002659 Rises=F Damp=F - DIIS: error= 4.03D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711614524437 IErMin= 2 ErrMin= 3.99D-06 - ErrMax= 4.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 1.43D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.324D-01 0.512D+00 0.520D+00 - Coeff: -0.324D-01 0.512D+00 0.520D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.40D-07 MaxDP=6.49D-06 DE=-2.66D-09 OVMax= 1.62D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711614526789 Delta-E= -0.000000002352 Rises=F Damp=F - DIIS: error= 1.81D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711614526789 IErMin= 4 ErrMin= 1.81D-06 - ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 1.26D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.852D-02 0.728D-01 0.203D+00 0.733D+00 - Coeff: -0.852D-02 0.728D-01 0.203D+00 0.733D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.22D-08 MaxDP=3.12D-06 DE=-2.35D-09 OVMax= 2.12D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711614527327 Delta-E= -0.000000000538 Rises=F Damp=F - DIIS: error= 1.17D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711614527327 IErMin= 5 ErrMin= 1.17D-06 - ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-10 BMatP= 1.07D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.306D-02-0.794D-01-0.319D-01 0.373D+00 0.735D+00 - Coeff: 0.306D-02-0.794D-01-0.319D-01 0.373D+00 0.735D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.20D-08 MaxDP=3.31D-06 DE=-5.38D-10 OVMax= 2.25D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711614527738 Delta-E= -0.000000000411 Rises=F Damp=F - DIIS: error= 1.03D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711614527738 IErMin= 6 ErrMin= 1.03D-06 - ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 4.39D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.131D-02 0.240D-02-0.614D-01-0.269D+00-0.313D+00 0.164D+01 - Coeff: 0.131D-02 0.240D-02-0.614D-01-0.269D+00-0.313D+00 0.164D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.20D-07 MaxDP=6.19D-06 DE=-4.11D-10 OVMax= 4.09D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711614528264 Delta-E= -0.000000000526 Rises=F Damp=F - DIIS: error= 7.85D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711614528264 IErMin= 7 ErrMin= 7.85D-07 - ErrMax= 7.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-11 BMatP= 1.38D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.244D-02 0.547D-01 0.300D-01-0.184D+00-0.433D+00-0.273D+00 - Coeff-Com: 0.181D+01 - Coeff: -0.244D-02 0.547D-01 0.300D-01-0.184D+00-0.433D+00-0.273D+00 - Coeff: 0.181D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.62D-07 MaxDP=8.61D-06 DE=-5.26D-10 OVMax= 5.60D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711614528755 Delta-E= -0.000000000491 Rises=F Damp=F - DIIS: error= 4.66D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711614528755 IErMin= 8 ErrMin= 4.66D-07 - ErrMax= 4.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 7.81D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.135D-02 0.850D-02 0.396D-01 0.779D-01 0.131D+00-0.843D+00 - Coeff-Com: 0.128D+00 0.146D+01 - Coeff: -0.135D-02 0.850D-02 0.396D-01 0.779D-01 0.131D+00-0.843D+00 - Coeff: 0.128D+00 0.146D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.32D-07 MaxDP=7.21D-06 DE=-4.91D-10 OVMax= 4.61D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711614528982 Delta-E= -0.000000000227 Rises=F Damp=F - DIIS: error= 2.16D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711614528982 IErMin= 9 ErrMin= 2.16D-07 - ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 3.44D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.134D-02-0.321D-01-0.493D-02 0.984D-01 0.322D+00-0.302D-01 - Coeff-Com: -0.103D+01 0.310D+00 0.136D+01 - Coeff: 0.134D-02-0.321D-01-0.493D-02 0.984D-01 0.322D+00-0.302D-01 - Coeff: -0.103D+01 0.310D+00 0.136D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.39D-08 MaxDP=5.16D-06 DE=-2.27D-10 OVMax= 3.25D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711614529050 Delta-E= -0.000000000068 Rises=F Damp=F - DIIS: error= 6.92D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711614529050 IErMin=10 ErrMin= 6.92D-08 - ErrMax= 6.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 1.32D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.501D-04 0.329D-02-0.445D-02-0.473D-01-0.600D-01 0.200D+00 - Coeff-Com: 0.115D+00-0.413D+00-0.124D+00 0.133D+01 - Coeff: 0.501D-04 0.329D-02-0.445D-02-0.473D-01-0.600D-01 0.200D+00 - Coeff: 0.115D+00-0.413D+00-0.124D+00 0.133D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.48D-08 MaxDP=1.37D-06 DE=-6.77D-11 OVMax= 8.43D-06 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711614529047 Delta-E= 0.000000000002 Rises=F Damp=F - DIIS: error= 2.53D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=10 EnMin= -230.711614529050 IErMin=11 ErrMin= 2.53D-08 - ErrMax= 2.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-13 BMatP= 1.84D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.121D-03 0.333D-02 0.108D-02-0.163D-01-0.278D-01 0.826D-02 - Coeff-Com: 0.108D+00-0.416D-01-0.156D+00 0.645D-01 0.106D+01 - Coeff: -0.121D-03 0.333D-02 0.108D-02-0.163D-01-0.278D-01 0.826D-02 - Coeff: 0.108D+00-0.416D-01-0.156D+00 0.645D-01 0.106D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.98D-09 MaxDP=1.43D-07 DE= 2.33D-12 OVMax= 8.66D-07 - - SCF Done: E(UM062X) = -230.711614529 A.U. after 21 cycles - NFock= 21 Conv=0.30D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294997352726D+02 PE=-7.811317531836D+02 EE= 2.009184643184D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 13:56:29 2019, MaxMem= 671088640 cpu: 675.4 elap: 49.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 2.98D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711438 working-precision words and 3246 shell-pairs - IPart= 0 NShTot= 3246 NBatch= 62 AvBLen= 52.4 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - PRISM was handed 33462056 working-precision words and 3372 shell-pairs - IPart= 0 NShTot= 205 NBatch= 60 AvBLen= 3.4 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 12 NShTot= 160 NBatch= 24 AvBLen= 6.7 - IPart= 2 NShTot= 194 NBatch= 50 AvBLen= 3.9 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 1 NShTot= 202 NBatch= 58 AvBLen= 3.5 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 3 NShTot= 187 NBatch= 44 AvBLen= 4.3 - IPart= 14 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 19 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 16 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 4 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 15 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476503 working-precision words and 3104 shell-pairs - PRISM was handed 33476503 working-precision words and 3104 shell-pairs - PRISM was handed 33476503 working-precision words and 3104 shell-pairs - PRISM was handed 33476503 working-precision words and 3104 shell-pairs - PRISM was handed 33476503 working-precision words and 3104 shell-pairs - PRISM was handed 33476503 working-precision words and 3104 shell-pairs - PRISM was handed 33476503 working-precision words and 3104 shell-pairs - PRISM was handed 33476503 working-precision words and 3104 shell-pairs - PRISM was handed 33476503 working-precision words and 3104 shell-pairs - PRISM was handed 33476503 working-precision words and 3104 shell-pairs - PRISM was handed 33476503 working-precision words and 3104 shell-pairs - PRISM was handed 33476503 working-precision words and 3104 shell-pairs - PRISM was handed 33476503 working-precision words and 3104 shell-pairs - PRISM was handed 33476503 working-precision words and 3104 shell-pairs - PRISM was handed 33476503 working-precision words and 3104 shell-pairs - PRISM was handed 33476503 working-precision words and 3104 shell-pairs - PRISM was handed 33476503 working-precision words and 3104 shell-pairs - PRISM was handed 33476503 working-precision words and 3104 shell-pairs - PRISM was handed 33476503 working-precision words and 3104 shell-pairs - PRISM was handed 33476503 working-precision words and 3104 shell-pairs - IPart= 11 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 12 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 2 NShTot= 1958 NBatch= 178 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 3 NShTot= 1881 NBatch= 171 AvBLen= 11.0 - IPart= 18 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 16 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 4 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 15 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 13 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 14 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 17 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 19 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 9 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 10 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 5 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 1 NShTot= 1969 NBatch= 179 AvBLen= 11.0 - IPart= 0 NShTot= 2101 NBatch= 191 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -4.969437652776D-01 Y= 7.030539290729D-01 Z= 3.269165739189D-01 - I= 1 X= 3.285189645728D+00 Y= 6.812364878072D+00 Z= 3.270888381563D+00 - I= 2 X= -6.916510732093D+00 Y= -8.964906060827D+00 Z= -4.593016118196D+00 - I= 3 X= 2.766125427699D+00 Y= 1.845697070933D+00 Z= -6.154456702010D-01 - I= 4 X= 2.048219509866D+00 Y= -2.483636364198D+00 Z= 7.328976310241D-01 - I= 5 X= 2.137647523609D+00 Y= 1.102135487294D+00 Z= 1.632609027917D+00 - I= 6 X= -1.370590739702D+00 Y= 2.390717623168D+00 Z= -2.768661278265D-01 - I= 7 X= 1.511970153430D+00 Y= 1.464975362572D-01 Z= -2.497692090905D+00 - I= 8 X= -1.041345664010D+00 Y= -2.194919776073D-01 Z= 2.641142113058D+00 - I= 9 X= 1.987879413778D+00 Y= -2.318859143773D+00 Z= 2.392824322013D-01 - I= 10 X= -2.797601160108D+00 Y= 2.926834949114D+00 Z= 1.271972614235D+00 - I= 11 X= -1.610983378197D+00 Y= -1.237353998433D+00 Z= -1.805772192870D+00 - Leave Link 701 at Thu May 23 13:56:29 2019, MaxMem= 671088640 cpu: 5.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:56:29 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670733824 working-precision words and 3248 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5276376 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472151 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472151 working-precision words and 3248 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472151 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472151 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472151 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472151 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472151 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472151 working-precision words and 3248 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472151 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472151 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472151 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472151 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472151 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472151 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472151 working-precision words and 3248 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472151 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472151 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472151 working-precision words and 3248 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472151 working-precision words and 3248 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472151 working-precision words and 3248 shell-pairs - IPart= 3 NShTot= 362723 NShNF= 362723 NShFF= 0 MinMC= 7 - NShCPU= 362723 NBCPU= 7989 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 221916 NShNF= 221916 NShFF= 0 MinMC= 7 - NShCPU= 221916 NBCPU= 4902 AvBCPU= 45.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 199653 NShNF= 199653 NShFF= 0 MinMC= 7 - NShCPU= 199653 NBCPU= 4829 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 195395 NShNF= 195395 NShFF= 0 MinMC= 7 - NShCPU= 195395 NBCPU= 4360 AvBCPU= 44.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 187073 NShNF= 187073 NShFF= 0 MinMC= 7 - NShCPU= 187073 NBCPU= 4232 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 212187 NShNF= 212187 NShFF= 0 MinMC= 7 - NShCPU= 212187 NBCPU= 4867 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 165683 NShNF= 165683 NShFF= 0 MinMC= 7 - NShCPU= 165683 NBCPU= 4259 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 222024 NShNF= 222024 NShFF= 0 MinMC= 7 - NShCPU= 222024 NBCPU= 4934 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 165175 NShNF= 165175 NShFF= 0 MinMC= 7 - NShCPU= 165175 NBCPU= 4229 AvBCPU= 39.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 206549 NShNF= 206549 NShFF= 0 MinMC= 7 - NShCPU= 206549 NBCPU= 4561 AvBCPU= 45.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 190103 NShNF= 190103 NShFF= 0 MinMC= 7 - NShCPU= 190103 NBCPU= 4743 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 201914 NShNF= 201914 NShFF= 0 MinMC= 7 - NShCPU= 201914 NBCPU= 4663 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 168421 NShNF= 168421 NShFF= 0 MinMC= 7 - NShCPU= 168421 NBCPU= 4144 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 168692 NShNF= 168692 NShFF= 0 MinMC= 7 - NShCPU= 168692 NBCPU= 4101 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 193451 NShNF= 193451 NShFF= 0 MinMC= 7 - NShCPU= 193451 NBCPU= 4568 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 171926 NShNF= 171926 NShFF= 0 MinMC= 7 - NShCPU= 171926 NBCPU= 4101 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 169749 NShNF= 169749 NShFF= 0 MinMC= 7 - NShCPU= 169749 NBCPU= 3990 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 210410 NShNF= 210410 NShFF= 0 MinMC= 7 - NShCPU= 210410 NBCPU= 4882 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 365917 NShNF= 365917 NShFF= 0 MinMC= 7 - NShCPU= 365917 NBCPU= 8557 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 178568 NShNF= 178568 NShFF= 0 MinMC= 7 - NShCPU= 178568 NBCPU= 4093 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5681153 LenVP= 33472152 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 11 9134 of 10100 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9976 of 11364 points in 12 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 9857 of 11378 points in 13 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 8797 of 9482 points in 10 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11579 of 13520 points in 14 batches and 98 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10285 of 11104 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 9829 of 10712 points in 8 batches and 43 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9575 of 10774 points in 12 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 18633 of 19786 points in 14 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 9749 of 10430 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11795 of 13218 points in 14 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 11336 of 12930 points in 12 batches and 92 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9658 of 10120 points in 9 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10877 of 12362 points in 12 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11406 of 12236 points in 9 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11038 of 11714 points in 9 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 20860 of 23142 points in 22 batches and 100 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 9422 of 9798 points in 8 batches and 42 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10441 of 11154 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11249 of 12032 points in 11 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -4.969437652776D-01 Y= 7.030539290729D-01 Z= 3.269165739189D-01 - I= 1 X= -9.586617888973D-04 Y= -1.552771289992D-04 Z= 9.171482948878D-05 - I= 2 X= 3.677561765274D-04 Y= -5.824221891615D-04 Z= -2.542689315570D-04 - I= 3 X= -1.488116660306D-04 Y= -1.076837429828D-04 Z= -1.050909564071D-04 - I= 4 X= 1.694105971386D-04 Y= 1.169388705735D-05 Z= 2.065042488358D-04 - I= 5 X= 5.357186374555D-05 Y= -5.213804498694D-05 Z= -2.750632829773D-05 - I= 6 X= -4.858819858145D-05 Y= -4.461402636124D-05 Z= 3.440601241855D-06 - I= 7 X= 2.789668982484D-07 Y= 4.264771096857D-06 Z= -1.887342221440D-05 - I= 8 X= -1.552990020321D-04 Y= 6.685916166529D-05 Z= 3.359677480308D-05 - I= 9 X= -4.879016181447D-05 Y= -5.905074768631D-05 Z= 3.270899276045D-05 - I= 10 X= 6.728862061749D-04 Y= 5.799831045570D-04 Z= 2.309073968751D-04 - I= 11 X= 9.624700679201D-05 Y= 3.383849557377D-04 Z= -1.931332054910D-04 - Leave Link 703 at Thu May 23 13:56:34 2019, MaxMem= 671088640 cpu: 96.7 elap: 4.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-4.96943765D-01 7.03053929D-01 3.26916574D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000958662 -0.000155277 0.000091715 - 2 8 0.000367756 -0.000582422 -0.000254269 - 3 6 -0.000148812 -0.000107684 -0.000105091 - 4 6 0.000169411 0.000011694 0.000206504 - 5 1 0.000053572 -0.000052138 -0.000027506 - 6 1 -0.000048588 -0.000044614 0.000003441 - 7 1 0.000000279 0.000004265 -0.000018873 - 8 1 -0.000155299 0.000066859 0.000033597 - 9 1 -0.000048790 -0.000059051 0.000032709 - 10 1 0.000672886 0.000579983 0.000230907 - 11 1 0.000096247 0.000338385 -0.000193133 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000958662 RMS 0.000283817 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000959538 0.000153239 -0.000085786 - 2 8 0.000298178 -0.000324392 -0.000587344 - 3 6 -0.000164442 -0.000101077 -0.000086758 - 4 6 0.000183907 0.000193183 -0.000018410 - 5 1 0.000046883 -0.000035342 -0.000053831 - 6 1 -0.000051836 0.000003831 -0.000040760 - 7 1 -0.000000689 -0.000018469 0.000005734 - 8 1 -0.000146312 0.000050304 0.000076020 - 9 1 -0.000051202 0.000031873 -0.000057444 - 10 1 0.000734266 0.000221083 0.000504431 - 11 1 0.000110785 -0.000174233 0.000344148 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000959538 RMS 0.000283817 - Final forces over variables, Energy=-2.30711615D+02: - -8.81059336D-05-2.98082777D-05 2.49899064D-04-2.01119304D-06 - 8.94872491D-06 1.44821687D-05 6.04186740D-06 6.91969259D-05 - 1.62037316D-05-1.88090946D-05-1.00007314D-04 5.07075548D-05 - 1.44845499D-04 2.25124100D-05 1.64852838D-05-2.38969659D-05 - -2.24773713D-05 4.54603754D-06 1.81472871D-06-1.51076396D-05 - -8.00942355D-06-4.97642379D-06 4.05090674D-05-3.08409634D-05 - 1.99384310D-05 8.93586160D-05-5.21861409D-05 2.03070944D-05 - -8.40493402D-05 3.74614063D-05 1.73065161D-06-1.47635838D-05 - 3.96959617D-05 3.96520702D-06-1.25290284D-05 4.22439918D-05 - 6.51323713D-06-9.98099827D-06-1.27124491D-05-5.43455909D-05 - -1.28694855D-05 - Leave Link 716 at Thu May 23 13:56:34 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000740501 RMS 0.000203415 - Search for a saddle point. - Step number 24 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 14 16 17 18 19 - 20 21 23 24 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 - Eigenvalues --- -0.00006 0.00010 0.00103 0.00145 0.00254 - Eigenvalues --- 0.00393 0.01971 0.03539 0.04459 0.04520 - Eigenvalues --- 0.04556 0.09052 0.10855 0.11501 0.11914 - Eigenvalues --- 0.12478 0.16174 0.16924 0.29818 0.33718 - Eigenvalues --- 0.33917 0.34282 0.34899 0.35147 0.36585 - Eigenvalues --- 0.48421 0.52559 - Eigenvectors required to have negative eigenvalues: - D3 D1 A3 R3 A16 - 1 0.69010 0.62613 0.14026 0.13405 -0.11720 - D2 D15 D14 D13 D12 - 1 0.10459 -0.08327 -0.08156 -0.08099 -0.07613 - RFO step: Lambda0=1.252122115D-05 Lambda=-9.99944998D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.06055403 RMS(Int)= 0.07721174 - Iteration 2 RMS(Cart)= 0.02945562 RMS(Int)= 0.04612147 - Iteration 3 RMS(Cart)= 0.01627834 RMS(Int)= 0.00682016 - Iteration 4 RMS(Cart)= 0.00414754 RMS(Int)= 0.00358124 - Iteration 5 RMS(Cart)= 0.00013409 RMS(Int)= 0.00358038 - Iteration 6 RMS(Cart)= 0.00000108 RMS(Int)= 0.00358038 - Iteration 7 RMS(Cart)= 0.00000002 RMS(Int)= 0.00358038 - ITry= 1 IFail=0 DXMaxC= 3.10D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47257 -0.00043 0.00000 0.00068 0.00068 2.47325 - R2 1.83739 0.00011 0.00000 0.00000 0.00000 1.83740 - R3 5.26182 0.00014 0.00000 0.10652 0.10652 5.36835 - R4 2.87845 0.00019 0.00000 0.00085 0.00085 2.87930 - R5 2.05979 -0.00000 0.00000 -0.00002 -0.00002 2.05977 - R6 2.05914 -0.00000 0.00000 -0.00062 -0.00062 2.05852 - R7 2.05958 -0.00002 0.00000 -0.00008 -0.00008 2.05950 - R8 2.05937 -0.00011 0.00000 0.00054 0.00054 2.05990 - R9 2.05955 -0.00001 0.00000 0.00007 0.00007 2.05962 - R10 2.05802 0.00009 0.00000 0.00018 0.00018 2.05820 - A1 1.85188 -0.00074 0.00000 -0.01841 -0.00240 1.84948 - A2 1.28968 0.00074 0.00000 0.01869 0.03440 1.32408 - A3 3.13321 -0.00011 0.00000 -0.23586 -0.23406 2.89914 - A4 1.94532 0.00001 0.00000 -0.00141 -0.00141 1.94391 - A5 1.93388 0.00008 0.00000 0.00222 0.00223 1.93611 - A6 1.94200 -0.00001 0.00000 -0.00096 -0.00096 1.94104 - A7 1.88266 -0.00007 0.00000 0.00047 0.00047 1.88313 - A8 1.87784 0.00001 0.00000 -0.00015 -0.00015 1.87769 - A9 1.87934 -0.00003 0.00000 -0.00016 -0.00016 1.87918 - A10 1.93952 -0.00012 0.00000 0.00102 0.00101 1.94053 - A11 1.94313 -0.00011 0.00000 -0.00356 -0.00356 1.93957 - A12 1.93713 0.00036 0.00000 0.00774 0.00774 1.94486 - A13 1.88357 0.00002 0.00000 -0.00218 -0.00218 1.88139 - A14 1.87076 -0.00006 0.00000 -0.00192 -0.00194 1.86883 - A15 1.88696 -0.00010 0.00000 -0.00135 -0.00135 1.88561 - A16 1.75405 0.00022 0.00000 -0.02030 -0.02030 1.73375 - D1 1.56587 -0.00000 0.00000 0.10473 0.10396 1.66983 - D2 -2.66211 -0.00003 0.00000 0.23576 0.23884 -2.42328 - D3 -1.09382 -0.00001 0.00000 0.40842 0.40534 -0.68848 - D4 1.05645 -0.00009 0.00000 -0.09260 -0.09260 0.96384 - D5 -1.04378 0.00003 0.00000 -0.08813 -0.08813 -1.13190 - D6 3.13650 -0.00002 0.00000 -0.08926 -0.08926 3.04724 - D7 -1.04029 -0.00007 0.00000 -0.09375 -0.09375 -1.13404 - D8 -3.14051 0.00005 0.00000 -0.08927 -0.08928 3.05340 - D9 1.03977 0.00001 0.00000 -0.09041 -0.09041 0.94936 - D10 -3.13062 -0.00008 0.00000 -0.09440 -0.09440 3.05817 - D11 1.05234 0.00004 0.00000 -0.08992 -0.08992 0.96242 - D12 -1.05056 -0.00000 0.00000 -0.09106 -0.09105 -1.14162 - D13 -1.34084 0.00014 0.00000 0.03838 0.03839 -1.30246 - D14 0.78002 0.00017 0.00000 0.04303 0.04303 0.82305 - D15 2.80648 0.00011 0.00000 0.03882 0.03882 2.84530 - Item Value Threshold Converged? - Maximum Force 0.000741 0.000450 NO - RMS Force 0.000203 0.000300 YES - Maximum Displacement 0.310041 0.001800 NO - RMS Displacement 0.100120 0.001200 NO - Predicted change in Energy=-1.641670D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:56:34 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.358294 -0.395490 -0.684956 - 2 8 0 2.044960 -0.119557 0.394524 - 3 6 0 -2.076034 0.164825 -0.383024 - 4 6 0 -1.389915 -0.145717 0.941492 - 5 1 0 -2.813507 -0.596687 -0.636598 - 6 1 0 -1.351339 0.212467 -1.194918 - 7 1 0 -2.592782 1.123582 -0.344199 - 8 1 0 -0.944550 -1.140579 0.930667 - 9 1 0 -2.097800 -0.106646 1.769301 - 10 1 0 1.944157 -0.933148 -1.244486 - 11 1 0 -0.588103 0.561377 1.149744 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308788 0.000000 - 3 C 3.492811 4.203337 0.000000 - 4 C 3.203182 3.478250 1.523659 0.000000 - 5 H 4.176930 4.989545 1.089984 2.172638 0.000000 - 6 H 2.823435 3.764493 1.089324 2.166571 1.761927 - 7 H 4.246728 4.857958 1.089840 2.170487 1.758847 - 8 H 2.910067 3.204233 2.170281 1.090054 2.499028 - 9 H 4.248694 4.364933 2.169487 1.089906 2.557485 - 10 H 0.972309 1.832606 4.255538 4.063814 4.808128 - 11 H 2.840806 2.822596 2.172688 1.089153 3.079700 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759272 0.000000 - 8 H 2.552318 3.077074 0.000000 - 9 H 3.073375 2.495066 1.761337 0.000000 - 10 H 3.489295 5.062062 3.622009 5.109152 0.000000 - 11 H 2.490323 2.562554 1.752628 1.763318 3.791871 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 7.95D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.486621 0.613125 0.109563 - 2 8 0 -2.057159 -0.524297 -0.196514 - 3 6 0 1.997417 0.582406 -0.135919 - 4 6 0 1.393906 -0.787378 0.148695 - 5 1 0 2.640357 0.910762 0.680706 - 6 1 0 1.217537 1.331079 -0.269717 - 7 1 0 2.600247 0.566836 -1.043721 - 8 1 0 0.860904 -0.793137 1.099534 - 9 1 0 2.166214 -1.555025 0.195099 - 10 1 0 -2.161508 1.133441 0.577735 - 11 1 0 0.678554 -1.074754 -0.620683 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.3272645 2.4756086 2.2009318 - Leave Link 202 at Thu May 23 13:56:34 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.7980983199 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:56:34 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.08D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:56:34 2019, MaxMem= 671088640 cpu: 5.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:56:35 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999988 -0.004776 0.001349 0.000366 Ang= -0.57 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652607345760 - Leave Link 401 at Thu May 23 13:56:36 2019, MaxMem= 671088640 cpu: 21.0 elap: 1.1 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.675458445529 - DIIS: error= 1.15D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.675458445529 IErMin= 1 ErrMin= 1.15D-02 - ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-02 BMatP= 8.30D-02 - IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.65D-03 MaxDP=4.29D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.546420478542 Delta-E= 0.129037966987 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.81D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.675458445529 IErMin= 1 ErrMin= 1.15D-02 - ErrMax= 4.81D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.70D-01 BMatP= 8.30D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.908D+00 0.917D-01 - Coeff: 0.908D+00 0.917D-01 - Gap= 0.464 Goal= None Shift= 0.000 - Gap= 0.260 Goal= None Shift= 0.000 - RMSDP=6.98D-04 MaxDP=2.80D-02 DE= 1.29D-01 OVMax= 2.14D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.706780786853 Delta-E= -0.160360308311 Rises=F Damp=F - DIIS: error= 3.46D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.706780786853 IErMin= 3 ErrMin= 3.46D-03 - ErrMax= 3.46D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.00D-03 BMatP= 8.30D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.125D+00 0.728D-01 0.105D+01 - Coeff: -0.125D+00 0.728D-01 0.105D+01 - Gap= 0.426 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=2.36D-04 MaxDP=6.93D-03 DE=-1.60D-01 OVMax= 4.41D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.710263674033 Delta-E= -0.003482887179 Rises=F Damp=F - DIIS: error= 1.28D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.710263674033 IErMin= 4 ErrMin= 1.28D-03 - ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.20D-04 BMatP= 8.00D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.452D-01 0.485D-02 0.203D+00 0.837D+00 - Coeff: -0.452D-01 0.485D-02 0.203D+00 0.837D+00 - Gap= 0.425 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=6.90D-05 MaxDP=2.54D-03 DE=-3.48D-03 OVMax= 1.69D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.710615188676 Delta-E= -0.000351514643 Rises=F Damp=F - DIIS: error= 7.60D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.710615188676 IErMin= 5 ErrMin= 7.60D-04 - ErrMax= 7.60D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.39D-04 BMatP= 7.20D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.595D-02-0.606D-02-0.224D-01 0.390D+00 0.644D+00 - Coeff: -0.595D-02-0.606D-02-0.224D-01 0.390D+00 0.644D+00 - Gap= 0.426 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=4.41D-05 MaxDP=2.17D-03 DE=-3.52D-04 OVMax= 1.28D-02 - - Cycle 6 Pass 0 IDiag 1: - E= -230.710810552825 Delta-E= -0.000195364149 Rises=F Damp=F - DIIS: error= 6.89D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.710810552825 IErMin= 6 ErrMin= 6.89D-04 - ErrMax= 6.89D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-04 BMatP= 3.39D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.838D-02-0.316D-02-0.733D-01-0.510D-01 0.314D+00 0.805D+00 - Coeff: 0.838D-02-0.316D-02-0.733D-01-0.510D-01 0.314D+00 0.805D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=5.18D-05 MaxDP=2.64D-03 DE=-1.95D-04 OVMax= 1.73D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.710996101541 Delta-E= -0.000185548716 Rises=F Damp=F - DIIS: error= 6.21D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.710996101541 IErMin= 7 ErrMin= 6.21D-04 - ErrMax= 6.21D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.79D-05 BMatP= 1.32D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.292D-02 0.256D-02 0.455D-02-0.162D+00-0.233D+00 0.123D-01 - Coeff-Com: 0.137D+01 - Coeff: 0.292D-02 0.256D-02 0.455D-02-0.162D+00-0.233D+00 0.123D-01 - Coeff: 0.137D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=7.61D-05 MaxDP=3.85D-03 DE=-1.86D-04 OVMax= 2.62D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711211049147 Delta-E= -0.000214947606 Rises=F Damp=F - DIIS: error= 5.18D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711211049147 IErMin= 8 ErrMin= 5.18D-04 - ErrMax= 5.18D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.47D-05 BMatP= 5.79D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.530D-02 0.858D-03 0.494D-01 0.679D-01-0.201D+00-0.588D+00 - Coeff-Com: -0.711D-01 0.175D+01 - Coeff: -0.530D-02 0.858D-03 0.494D-01 0.679D-01-0.201D+00-0.588D+00 - Coeff: -0.711D-01 0.175D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.05D-04 MaxDP=5.06D-03 DE=-2.15D-04 OVMax= 3.65D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711421349208 Delta-E= -0.000210300061 Rises=F Damp=F - DIIS: error= 3.43D-04 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711421349208 IErMin= 9 ErrMin= 3.43D-04 - ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D-05 BMatP= 3.47D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.348D-02-0.122D-02-0.847D-03 0.125D+00 0.155D+00 0.590D-01 - Coeff-Com: -0.105D+01 0.428D-01 0.167D+01 - Coeff: -0.348D-02-0.122D-02-0.847D-03 0.125D+00 0.155D+00 0.590D-01 - Coeff: -0.105D+01 0.428D-01 0.167D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.01D-04 MaxDP=4.47D-03 DE=-2.10D-04 OVMax= 3.52D-02 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711533784656 Delta-E= -0.000112435449 Rises=F Damp=F - DIIS: error= 1.55D-04 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711533784656 IErMin=10 ErrMin= 1.55D-04 - ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.49D-06 BMatP= 1.58D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.178D-02 0.116D-03-0.170D-01-0.497D-01 0.534D-01 0.232D+00 - Coeff-Com: 0.160D+00-0.575D+00-0.521D+00 0.172D+01 - Coeff: 0.178D-02 0.116D-03-0.170D-01-0.497D-01 0.534D-01 0.232D+00 - Coeff: 0.160D+00-0.575D+00-0.521D+00 0.172D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.00D-05 MaxDP=3.00D-03 DE=-1.12D-04 OVMax= 2.09D-02 - - Cycle 11 Pass 0 IDiag 1: - E= -230.711557561754 Delta-E= -0.000023777097 Rises=F Damp=F - DIIS: error= 2.44D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711557561754 IErMin=11 ErrMin= 2.44D-05 - ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-07 BMatP= 3.49D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.324D-04 0.129D-03 0.145D-02-0.240D-02-0.199D-01-0.131D-01 - Coeff-Com: 0.390D-01 0.451D-01-0.889D-01-0.105D+00 0.114D+01 - Coeff: 0.324D-04 0.129D-03 0.145D-02-0.240D-02-0.199D-01-0.131D-01 - Coeff: 0.390D-01 0.451D-01-0.889D-01-0.105D+00 0.114D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.41D-06 MaxDP=4.90D-04 DE=-2.38D-05 OVMax= 3.26D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 12 Pass 1 IDiag 1: - E= -230.711562355599 Delta-E= -0.000004793845 Rises=F Damp=F - DIIS: error= 1.79D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711562355599 IErMin= 1 ErrMin= 1.79D-05 - ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.31D-07 BMatP= 7.31D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.41D-06 MaxDP=4.90D-04 DE=-4.79D-06 OVMax= 1.12D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711562498949 Delta-E= -0.000000143350 Rises=F Damp=F - DIIS: error= 1.08D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711562498949 IErMin= 2 ErrMin= 1.08D-05 - ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.08D-08 BMatP= 7.31D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.313D-01 0.969D+00 - Coeff: 0.313D-01 0.969D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.65D-07 MaxDP=2.32D-05 DE=-1.43D-07 OVMax= 1.06D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711562507277 Delta-E= -0.000000008328 Rises=F Damp=F - DIIS: error= 9.00D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711562507277 IErMin= 3 ErrMin= 9.00D-06 - ErrMax= 9.00D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.63D-08 BMatP= 4.08D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.354D-01 0.530D+00 0.505D+00 - Coeff: -0.354D-01 0.530D+00 0.505D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.56D-07 MaxDP=1.17D-05 DE=-8.33D-09 OVMax= 2.90D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711562516179 Delta-E= -0.000000008903 Rises=F Damp=F - DIIS: error= 4.79D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711562516179 IErMin= 4 ErrMin= 4.79D-06 - ErrMax= 4.79D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.92D-09 BMatP= 4.08D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.148D-01 0.912D-01 0.129D+00 0.794D+00 - Coeff: -0.148D-01 0.912D-01 0.129D+00 0.794D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.47D-07 MaxDP=9.10D-06 DE=-8.90D-09 OVMax= 3.71D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711562518208 Delta-E= -0.000000002029 Rises=F Damp=F - DIIS: error= 2.66D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711562518208 IErMin= 5 ErrMin= 2.66D-06 - ErrMax= 2.66D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.40D-09 BMatP= 2.92D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.120D-01-0.226D+00-0.267D+00 0.453D+00 0.103D+01 - Coeff: 0.120D-01-0.226D+00-0.267D+00 0.453D+00 0.103D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.02D-07 MaxDP=1.12D-05 DE=-2.03D-09 OVMax= 5.01D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711562520264 Delta-E= -0.000000002056 Rises=F Damp=F - DIIS: error= 1.27D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711562520264 IErMin= 6 ErrMin= 1.27D-06 - ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.38D-10 BMatP= 2.40D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.196D-02 0.232D-02-0.292D-01-0.112D+00-0.221D+00 0.136D+01 - Coeff: 0.196D-02 0.232D-02-0.292D-01-0.112D+00-0.221D+00 0.136D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.48D-07 MaxDP=8.75D-06 DE=-2.06D-09 OVMax= 4.62D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711562521128 Delta-E= -0.000000000863 Rises=F Damp=F - DIIS: error= 9.98D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711562521128 IErMin= 7 ErrMin= 9.98D-07 - ErrMax= 9.98D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-10 BMatP= 3.38D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.216D-02 0.496D-01 0.532D-01-0.109D+00-0.261D+00 0.154D+00 - Coeff-Com: 0.112D+01 - Coeff: -0.216D-02 0.496D-01 0.532D-01-0.109D+00-0.261D+00 0.154D+00 - Coeff: 0.112D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.01D-07 MaxDP=5.33D-06 DE=-8.63D-10 OVMax= 3.45D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711562521561 Delta-E= -0.000000000433 Rises=F Damp=F - DIIS: error= 8.07D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711562521561 IErMin= 8 ErrMin= 8.07D-07 - ErrMax= 8.07D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.69D-11 BMatP= 1.37D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.753D-03-0.958D-02 0.939D-02 0.586D-01 0.182D+00-0.696D+00 - Coeff-Com: -0.264D+00 0.172D+01 - Coeff: -0.753D-03-0.958D-02 0.939D-02 0.586D-01 0.182D+00-0.696D+00 - Coeff: -0.264D+00 0.172D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.33D-07 MaxDP=6.41D-06 DE=-4.33D-10 OVMax= 4.64D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711562522001 Delta-E= -0.000000000440 Rises=F Damp=F - DIIS: error= 5.61D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711562522001 IErMin= 9 ErrMin= 5.61D-07 - ErrMax= 5.61D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.50D-11 BMatP= 8.69D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.197D-02-0.466D-01-0.426D-01 0.849D-01 0.274D+00-0.237D+00 - Coeff-Com: -0.107D+01 0.237D+00 0.179D+01 - Coeff: 0.197D-02-0.466D-01-0.426D-01 0.849D-01 0.274D+00-0.237D+00 - Coeff: -0.107D+01 0.237D+00 0.179D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.89D-07 MaxDP=8.66D-06 DE=-4.40D-10 OVMax= 6.60D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711562522357 Delta-E= -0.000000000357 Rises=F Damp=F - DIIS: error= 2.01D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711562522357 IErMin=10 ErrMin= 2.01D-07 - ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.99D-12 BMatP= 4.50D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.111D-03 0.824D-02 0.373D-02-0.416D-01-0.967D-01 0.314D+00 - Coeff-Com: 0.249D+00-0.808D+00-0.115D+00 0.149D+01 - Coeff: 0.111D-03 0.824D-02 0.373D-02-0.416D-01-0.967D-01 0.314D+00 - Coeff: 0.249D+00-0.808D+00-0.115D+00 0.149D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.42D-08 MaxDP=4.14D-06 DE=-3.57D-10 OVMax= 3.28D-05 - - Cycle 22 Pass 1 IDiag 1: - E= -230.711562522410 Delta-E= -0.000000000052 Rises=F Damp=F - DIIS: error= 2.65D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711562522410 IErMin=11 ErrMin= 2.65D-08 - ErrMax= 2.65D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.33D-13 BMatP= 8.99D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.186D-03 0.620D-02 0.575D-02-0.166D-01-0.407D-01 0.662D-01 - Coeff-Com: 0.153D+00-0.129D+00-0.220D+00 0.168D+00 0.101D+01 - Coeff: -0.186D-03 0.620D-02 0.575D-02-0.166D-01-0.407D-01 0.662D-01 - Coeff: 0.153D+00-0.129D+00-0.220D+00 0.168D+00 0.101D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.40D-08 MaxDP=5.77D-07 DE=-5.25D-11 OVMax= 4.80D-06 - - Cycle 23 Pass 1 IDiag 1: - E= -230.711562522411 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 7.39D-09 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.711562522411 IErMin=12 ErrMin= 7.39D-09 - ErrMax= 7.39D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.25D-14 BMatP= 5.33D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.272D-04-0.278D-03 0.972D-04 0.238D-02 0.599D-02-0.234D-01 - Coeff-Com: -0.133D-01 0.650D-01-0.612D-02-0.109D+00 0.442D-01 0.103D+01 - Coeff: -0.272D-04-0.278D-03 0.972D-04 0.238D-02 0.599D-02-0.234D-01 - Coeff: -0.133D-01 0.650D-01-0.612D-02-0.109D+00 0.442D-01 0.103D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.15D-09 MaxDP=4.49D-08 DE=-1.08D-12 OVMax= 3.18D-07 - - SCF Done: E(UM062X) = -230.711562522 A.U. after 23 cycles - NFock= 23 Conv=0.12D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294983284030D+02 PE=-7.807125525908D+02 EE= 2.007045633456D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 13:57:30 2019, MaxMem= 671088640 cpu: 747.7 elap: 54.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 1.15D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711430 working-precision words and 3249 shell-pairs - IPart= 0 NShTot= 3249 NBatch= 61 AvBLen= 53.3 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462123 working-precision words and 3370 shell-pairs - PRISM was handed 33462123 working-precision words and 3370 shell-pairs - PRISM was handed 33462123 working-precision words and 3370 shell-pairs - PRISM was handed 33462123 working-precision words and 3370 shell-pairs - PRISM was handed 33462123 working-precision words and 3370 shell-pairs - PRISM was handed 33462123 working-precision words and 3370 shell-pairs - PRISM was handed 33462123 working-precision words and 3370 shell-pairs - PRISM was handed 33462123 working-precision words and 3370 shell-pairs - PRISM was handed 33462123 working-precision words and 3370 shell-pairs - PRISM was handed 33462123 working-precision words and 3370 shell-pairs - PRISM was handed 33462123 working-precision words and 3370 shell-pairs - PRISM was handed 33462123 working-precision words and 3370 shell-pairs - PRISM was handed 33462123 working-precision words and 3370 shell-pairs - PRISM was handed 33462123 working-precision words and 3370 shell-pairs - PRISM was handed 33462123 working-precision words and 3370 shell-pairs - PRISM was handed 33462123 working-precision words and 3370 shell-pairs - PRISM was handed 33462123 working-precision words and 3370 shell-pairs - PRISM was handed 33462123 working-precision words and 3370 shell-pairs - PRISM was handed 33462123 working-precision words and 3370 shell-pairs - PRISM was handed 33462123 working-precision words and 3370 shell-pairs - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 2 NShTot= 193 NBatch= 50 AvBLen= 3.9 - IPart= 0 NShTot= 206 NBatch= 61 AvBLen= 3.4 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 6 NShTot= 174 NBatch= 32 AvBLen= 5.4 - IPart= 1 NShTot= 200 NBatch= 57 AvBLen= 3.5 - IPart= 10 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 19 NShTot= 149 NBatch= 21 AvBLen= 7.1 - IPart= 16 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 9 NShTot= 166 NBatch= 27 AvBLen= 6.1 - IPart= 8 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 4 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 15 NShTot= 153 NBatch= 21 AvBLen= 7.3 - IPart= 14 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 3 NShTot= 187 NBatch= 45 AvBLen= 4.2 - IPart= 12 NShTot= 160 NBatch= 24 AvBLen= 6.7 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476609 working-precision words and 3108 shell-pairs - PRISM was handed 33476609 working-precision words and 3108 shell-pairs - PRISM was handed 33476609 working-precision words and 3108 shell-pairs - PRISM was handed 33476609 working-precision words and 3108 shell-pairs - PRISM was handed 33476609 working-precision words and 3108 shell-pairs - PRISM was handed 33476609 working-precision words and 3108 shell-pairs - PRISM was handed 33476609 working-precision words and 3108 shell-pairs - PRISM was handed 33476609 working-precision words and 3108 shell-pairs - PRISM was handed 33476609 working-precision words and 3108 shell-pairs - PRISM was handed 33476609 working-precision words and 3108 shell-pairs - PRISM was handed 33476609 working-precision words and 3108 shell-pairs - PRISM was handed 33476609 working-precision words and 3108 shell-pairs - PRISM was handed 33476609 working-precision words and 3108 shell-pairs - PRISM was handed 33476609 working-precision words and 3108 shell-pairs - PRISM was handed 33476609 working-precision words and 3108 shell-pairs - PRISM was handed 33476609 working-precision words and 3108 shell-pairs - PRISM was handed 33476609 working-precision words and 3108 shell-pairs - PRISM was handed 33476609 working-precision words and 3108 shell-pairs - PRISM was handed 33476609 working-precision words and 3108 shell-pairs - PRISM was handed 33476609 working-precision words and 3108 shell-pairs - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 3 NShTot= 1914 NBatch= 174 AvBLen= 11.0 - IPart= 4 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 5 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 1 NShTot= 1969 NBatch= 179 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 2 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 16 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 19 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 14 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 13 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 12 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 15 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 11 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 0 NShTot= 2068 NBatch= 188 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -4.300457108910D-01 Y= 6.822941875576D-01 Z= 4.092026478949D-01 - I= 1 X= 3.367381015892D+00 Y= 7.522508286685D+00 Z= 8.539603033422D-01 - I= 2 X= -7.158785054889D+00 Y= -9.461221766031D+00 Z= -2.804479823975D+00 - I= 3 X= 2.767115467905D+00 Y= 1.871991358697D+00 Z= -4.028391474843D-01 - I= 4 X= 1.977136874039D+00 Y= -2.491948744338D+00 Z= 5.223614343539D-01 - I= 5 X= 1.857667663644D+00 Y= 1.126772246267D+00 Z= 1.916483310895D+00 - I= 6 X= -1.405872875238D+00 Y= 2.337899760860D+00 Z= -4.488437828010D-01 - I= 7 X= 1.814906281620D+00 Y= 2.660466948714D-01 Z= -2.282840463951D+00 - I= 8 X= -1.119988291933D+00 Y= -4.461070929287D-01 Z= 2.564944641755D+00 - I= 9 X= 2.040786039146D+00 Y= -2.288127948300D+00 Z= 1.564531013192D-01 - I= 10 X= -2.576778974495D+00 Y= 2.730427837236D+00 Z= 1.876750678359D+00 - I= 11 X= -1.563568145691D+00 Y= -1.168240633018D+00 Z= -1.951950251813D+00 - Leave Link 701 at Thu May 23 13:57:31 2019, MaxMem= 671088640 cpu: 11.4 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:57:31 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670733798 working-precision words and 3250 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5282875 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472149 working-precision words and 3250 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472149 working-precision words and 3250 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472149 working-precision words and 3250 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472149 working-precision words and 3250 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472149 working-precision words and 3250 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472149 working-precision words and 3250 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472149 working-precision words and 3250 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472149 working-precision words and 3250 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472149 working-precision words and 3250 shell-pairs - PrismC was handed 33472149 working-precision words and 3250 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472149 working-precision words and 3250 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472149 working-precision words and 3250 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472149 working-precision words and 3250 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472149 working-precision words and 3250 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472149 working-precision words and 3250 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472149 working-precision words and 3250 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472149 working-precision words and 3250 shell-pairs - PrismC was handed 33472149 working-precision words and 3250 shell-pairs - PrismC was handed 33472149 working-precision words and 3250 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472149 working-precision words and 3250 shell-pairs - IPart= 16 NShTot= 180259 NShNF= 180259 NShFF= 0 MinMC= 7 - NShCPU= 180259 NBCPU= 4279 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 204481 NShNF= 204481 NShFF= 0 MinMC= 7 - NShCPU= 204481 NBCPU= 4860 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 331361 NShNF= 331361 NShFF= 0 MinMC= 7 - NShCPU= 331361 NBCPU= 7938 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 219349 NShNF= 219349 NShFF= 0 MinMC= 7 - NShCPU= 219349 NBCPU= 4650 AvBCPU= 47.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 191474 NShNF= 191474 NShFF= 0 MinMC= 7 - NShCPU= 191474 NBCPU= 4295 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 202955 NShNF= 202955 NShFF= 0 MinMC= 7 - NShCPU= 202955 NBCPU= 4204 AvBCPU= 48.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 308701 NShNF= 308701 NShFF= 0 MinMC= 7 - NShCPU= 308701 NBCPU= 7015 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 173223 NShNF= 173223 NShFF= 0 MinMC= 7 - NShCPU= 173223 NBCPU= 4268 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 191248 NShNF= 191248 NShFF= 0 MinMC= 7 - NShCPU= 191248 NBCPU= 4496 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 310188 NShNF= 310188 NShFF= 0 MinMC= 7 - NShCPU= 310188 NBCPU= 6894 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 199777 NShNF= 199777 NShFF= 0 MinMC= 7 - NShCPU= 199777 NBCPU= 5043 AvBCPU= 39.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 192601 NShNF= 192601 NShFF= 0 MinMC= 7 - NShCPU= 192601 NBCPU= 4345 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 165328 NShNF= 165328 NShFF= 0 MinMC= 7 - NShCPU= 165328 NBCPU= 4335 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 164845 NShNF= 164845 NShFF= 0 MinMC= 7 - NShCPU= 164845 NBCPU= 4204 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 179567 NShNF= 179567 NShFF= 0 MinMC= 7 - NShCPU= 179567 NBCPU= 4631 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 158103 NShNF= 158103 NShFF= 0 MinMC= 7 - NShCPU= 158103 NBCPU= 4111 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 208755 NShNF= 208755 NShFF= 0 MinMC= 7 - NShCPU= 208755 NBCPU= 4237 AvBCPU= 49.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 178605 NShNF= 178605 NShFF= 0 MinMC= 7 - NShCPU= 178605 NBCPU= 3997 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 191917 NShNF= 191917 NShFF= 0 MinMC= 7 - NShCPU= 191917 NBCPU= 4587 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 198979 NShNF= 198979 NShFF= 0 MinMC= 7 - NShCPU= 198979 NBCPU= 4448 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5688321 LenVP= 33472150 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 9 9513 of 11062 points in 12 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11704 of 13338 points in 13 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 9739 of 11364 points in 12 batches and 90 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 8572 of 9544 points in 9 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10153 of 10908 points in 9 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 8509 of 9356 points in 9 batches and 43 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 15835 of 17728 points in 17 batches and 91 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10224 of 11104 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10257 of 11020 points in 11 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 9909 of 10218 points in 7 batches and 28 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9985 of 10704 points in 9 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 18455 of 20382 points in 16 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10666 of 11336 points in 11 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 17968 of 19098 points in 17 batches and 94 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10502 of 11758 points in 11 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10688 of 11610 points in 11 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10848 of 12220 points in 13 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 12643 of 13844 points in 14 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 9647 of 10290 points in 8 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9610 of 10472 points in 11 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -4.300457108910D-01 Y= 6.822941875576D-01 Z= 4.092026478949D-01 - I= 1 X= -3.772991624884D-04 Y= -2.272971850292D-05 Z= 3.586910760530D-04 - I= 2 X= -8.449782336140D-05 Y= -4.620523564309D-04 Z= -2.708245140477D-04 - I= 3 X= 1.115490659429D-04 Y= 1.048857132833D-04 Z= 2.291449979510D-04 - I= 4 X= -3.023231258470D-05 Y= 2.305302123147D-04 Z= -4.306056636914D-04 - I= 5 X= -1.812428824164D-04 Y= 1.148613089339D-04 Z= 1.330009810336D-04 - I= 6 X= 7.910867741412D-05 Y= -1.018585143489D-04 Z= -3.220822854719D-04 - I= 7 X= 2.013294180145D-04 Y= -1.147972157598D-04 Z= 1.351155494795D-04 - I= 8 X= 3.018479728945D-05 Y= -1.084351145387D-04 Z= 2.177852564027D-04 - I= 9 X= 6.769090330216D-05 Y= 5.555352587683D-05 Z= -2.884995752385D-04 - I= 10 X= 3.909764722141D-04 Y= 4.085543129024D-04 Z= -2.561513846278D-05 - I= 11 X= -2.075671533257D-04 Y= -1.045121536407D-04 Z= 2.638893159725D-04 - Leave Link 703 at Thu May 23 13:57:35 2019, MaxMem= 671088640 cpu: 87.9 elap: 4.4 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-4.30045711D-01 6.82294188D-01 4.09202648D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000377299 -0.000022730 0.000358691 - 2 8 -0.000084498 -0.000462052 -0.000270825 - 3 6 0.000111549 0.000104886 0.000229145 - 4 6 -0.000030232 0.000230530 -0.000430606 - 5 1 -0.000181243 0.000114861 0.000133001 - 6 1 0.000079109 -0.000101859 -0.000322082 - 7 1 0.000201329 -0.000114797 0.000135116 - 8 1 0.000030185 -0.000108435 0.000217785 - 9 1 0.000067691 0.000055554 -0.000288500 - 10 1 0.000390976 0.000408554 -0.000025615 - 11 1 -0.000207567 -0.000104512 0.000263889 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000462052 RMS 0.000229102 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000344636 0.000390834 -0.000002337 - 2 8 -0.000145722 -0.000271275 -0.000446266 - 3 6 0.000139622 0.000220167 0.000089352 - 4 6 -0.000049263 -0.000421395 0.000243883 - 5 1 -0.000158729 0.000151132 0.000125283 - 6 1 0.000041659 -0.000329896 -0.000099011 - 7 1 0.000202421 0.000114014 -0.000134145 - 8 1 0.000040369 0.000211943 -0.000116406 - 9 1 0.000046196 -0.000292270 0.000057834 - 10 1 0.000419324 -0.000052695 0.000376598 - 11 1 -0.000191241 0.000279441 -0.000094784 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000446266 RMS 0.000229102 - Final forces over variables, Energy=-2.30711563D+02: - -4.28968210D-04 1.08496019D-04 1.41869256D-04 1.94747134D-04 - -4.66826005D-06-1.95159730D-06-1.54475426D-05-1.05498887D-04 - -1.00810003D-05 8.52304586D-05-7.40501485D-04 7.40180737D-04 - -1.11749663D-04 1.12990562D-05 8.17899798D-05-1.38841467D-05 - -6.90470429D-05 1.13201150D-05-2.64241401D-05-1.16948528D-04 - -1.07316514D-04 3.55358001D-04 2.26403475D-05-6.30779439D-05 - -9.71288641D-05 2.19256448D-04-1.48348426D-06-3.03395019D-05 - -6.28163157D-06-9.35005373D-05 2.97038577D-05-1.59822868D-05 - -6.89148641D-05 5.42895309D-05 8.60338641D-06-8.09023653D-05 - 4.23020296D-05-3.38411485D-06 1.41400800D-04 1.70114082D-04 - 1.14966699D-04 - Leave Link 716 at Thu May 23 13:57:36 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000503597 RMS 0.000174424 - Search for a saddle point. - Step number 25 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 17 22 23 24 25 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 - Eigenvalues --- -0.00014 0.00001 0.00106 0.00213 0.00244 - Eigenvalues --- 0.00399 0.01972 0.03541 0.04460 0.04520 - Eigenvalues --- 0.04557 0.09062 0.11492 0.11518 0.11917 - Eigenvalues --- 0.12483 0.16179 0.16923 0.29819 0.33718 - Eigenvalues --- 0.33917 0.34282 0.34899 0.35147 0.36586 - Eigenvalues --- 0.48458 0.52589 - Eigenvectors required to have negative eigenvalues: - D1 D2 A3 D3 R3 - 1 0.76132 -0.42790 0.35015 0.22426 -0.09744 - A2 D7 D9 D8 D10 - 1 0.09406 0.06715 0.06703 0.06647 0.06642 - RFO step: Lambda0=1.673556067D-05 Lambda=-1.45020405D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.09362402 RMS(Int)= 0.00822853 - Iteration 2 RMS(Cart)= 0.00878736 RMS(Int)= 0.00222195 - Iteration 3 RMS(Cart)= 0.00007230 RMS(Int)= 0.00222022 - Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00222022 - ITry= 1 IFail=0 DXMaxC= 2.62D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47325 -0.00050 0.00000 -0.00151 -0.00151 2.47174 - R2 1.83740 0.00007 0.00000 0.00020 0.00020 1.83760 - R3 5.36835 -0.00002 0.00000 -0.10695 -0.10695 5.26140 - R4 2.87930 -0.00006 0.00000 0.00004 0.00004 2.87934 - R5 2.05977 -0.00003 0.00000 -0.00001 -0.00001 2.05976 - R6 2.05852 0.00009 0.00000 0.00047 0.00047 2.05899 - R7 2.05950 -0.00000 0.00000 -0.00004 -0.00004 2.05946 - R8 2.05990 -0.00018 0.00000 -0.00077 -0.00077 2.05914 - R9 2.05962 0.00000 0.00000 0.00001 0.00001 2.05963 - R10 2.05820 -0.00000 0.00000 -0.00008 -0.00008 2.05812 - A1 1.84948 -0.00024 0.00000 0.00746 -0.00234 1.84714 - A2 1.32408 0.00020 0.00000 0.02227 0.01252 1.33660 - A3 2.89914 -0.00000 0.00000 0.11020 0.10725 3.00640 - A4 1.94391 -0.00002 0.00000 0.00058 0.00058 1.94449 - A5 1.93611 -0.00006 0.00000 -0.00161 -0.00161 1.93450 - A6 1.94104 0.00010 0.00000 0.00115 0.00115 1.94219 - A7 1.88313 -0.00000 0.00000 -0.00066 -0.00066 1.88247 - A8 1.87769 -0.00003 0.00000 0.00047 0.00047 1.87815 - A9 1.87918 0.00001 0.00000 0.00007 0.00007 1.87924 - A10 1.94053 -0.00003 0.00000 -0.00220 -0.00220 1.93833 - A11 1.93957 0.00030 0.00000 0.00285 0.00285 1.94242 - A12 1.94486 -0.00048 0.00000 -0.00404 -0.00405 1.94082 - A13 1.88139 -0.00010 0.00000 0.00005 0.00005 1.88144 - A14 1.86883 0.00028 0.00000 0.00351 0.00350 1.87233 - A15 1.88561 0.00004 0.00000 0.00003 0.00003 1.88564 - A16 1.73375 0.00024 0.00000 0.05328 0.05328 1.78703 - D1 1.66983 -0.00013 0.00000 0.20051 0.20070 1.87053 - D2 -2.42328 0.00012 0.00000 -0.17217 -0.17324 -2.59652 - D3 -0.68848 -0.00007 0.00000 -0.00500 -0.00393 -0.69241 - D4 0.96384 0.00017 0.00000 0.08887 0.08886 1.05271 - D5 -1.13190 0.00011 0.00000 0.08836 0.08836 -1.04354 - D6 3.04724 0.00018 0.00000 0.08914 0.08914 3.13638 - D7 -1.13404 0.00023 0.00000 0.09040 0.09040 -1.04364 - D8 3.05340 0.00017 0.00000 0.08990 0.08990 -3.13989 - D9 0.94936 0.00024 0.00000 0.09067 0.09067 1.04003 - D10 3.05817 0.00019 0.00000 0.09063 0.09063 -3.13439 - D11 0.96242 0.00014 0.00000 0.09013 0.09013 1.05254 - D12 -1.14162 0.00020 0.00000 0.09090 0.09090 -1.05072 - D13 -1.30246 0.00014 0.00000 0.02356 0.02356 -1.27890 - D14 0.82305 -0.00001 0.00000 0.02069 0.02068 0.84373 - D15 2.84530 0.00004 0.00000 0.02256 0.02256 2.86786 - Item Value Threshold Converged? - Maximum Force 0.000504 0.000450 NO - RMS Force 0.000174 0.000300 YES - Maximum Displacement 0.262133 0.001800 NO - RMS Displacement 0.096392 0.001200 NO - Predicted change in Energy=-5.552057D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:57:36 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.356380 -0.428049 -0.651735 - 2 8 0 2.065438 0.006784 0.357715 - 3 6 0 -2.075332 0.160582 -0.381851 - 4 6 0 -1.406394 -0.181482 0.943712 - 5 1 0 -2.913178 -0.505346 -0.588258 - 6 1 0 -1.368504 0.073752 -1.206486 - 7 1 0 -2.457907 1.181044 -0.380078 - 8 1 0 -1.018890 -1.199866 0.935407 - 9 1 0 -2.107673 -0.098622 1.773921 - 10 1 0 1.986091 -0.866866 -1.248811 - 11 1 0 -0.566650 0.482498 1.144010 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.307988 0.000000 - 3 C 3.492272 4.209107 0.000000 - 4 C 3.199869 3.525968 1.523680 0.000000 - 5 H 4.270729 5.093501 1.089977 2.173066 0.000000 - 6 H 2.825694 3.774012 1.089572 2.165625 1.761697 - 7 H 4.148706 4.731159 1.089821 2.171307 1.759125 - 8 H 2.959160 3.361965 2.168422 1.089648 2.528288 - 9 H 4.241696 4.408129 2.171539 1.089911 2.528666 - 10 H 0.972418 1.830433 4.278133 4.097055 4.956799 - 11 H 2.784212 2.787911 2.169793 1.089110 3.079412 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759500 0.000000 - 8 H 2.516354 3.077337 0.000000 - 9 H 3.075534 2.529806 1.761048 0.000000 - 10 H 3.484231 4.969683 3.729827 5.146456 0.000000 - 11 H 2.516918 2.527383 1.754532 1.763304 3.750048 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 4.03D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.482455 0.580115 0.179289 - 2 8 0 -2.073809 -0.501942 -0.256928 - 3 6 0 1.991954 0.583964 -0.173461 - 4 6 0 1.413753 -0.780450 0.181022 - 5 1 0 2.762338 0.886155 0.535932 - 6 1 0 1.214747 1.347565 -0.168084 - 7 1 0 2.442093 0.577031 -1.165952 - 8 1 0 0.958313 -0.767514 1.170840 - 9 1 0 2.185636 -1.549930 0.179481 - 10 1 0 -2.188095 1.136879 0.550345 - 11 1 0 0.640841 -1.076650 -0.526814 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.3455027 2.4446937 2.1975110 - Leave Link 202 at Thu May 23 13:57:36 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.6640166012 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:57:36 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.07D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:57:36 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:57:36 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999989 -0.002977 -0.003653 -0.000790 Ang= -0.55 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652737927590 - Leave Link 401 at Thu May 23 13:57:37 2019, MaxMem= 671088640 cpu: 12.7 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.695796786777 - DIIS: error= 6.80D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.695796786777 IErMin= 1 ErrMin= 6.80D-03 - ErrMax= 6.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-02 BMatP= 4.01D-02 - IDIUse=3 WtCom= 9.32D-01 WtEn= 6.80D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.008 Goal= None Shift= 0.000 - Gap= 0.982 Goal= None Shift= 0.000 - GapD= 0.982 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.21D-04 MaxDP=1.39D-02 OVMax= 4.57D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.709931218627 Delta-E= -0.014134431850 Rises=F Damp=F - DIIS: error= 1.73D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.709931218627 IErMin= 2 ErrMin= 1.73D-03 - ErrMax= 1.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 4.01D-02 - IDIUse=3 WtCom= 9.83D-01 WtEn= 1.73D-02 - Coeff-Com: -0.153D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.151D+00 0.115D+01 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.33D-04 MaxDP=3.75D-03 DE=-1.41D-02 OVMax= 1.82D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711002292703 Delta-E= -0.001071074076 Rises=F Damp=F - DIIS: error= 6.88D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711002292703 IErMin= 3 ErrMin= 6.88D-04 - ErrMax= 6.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-04 BMatP= 1.69D-03 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.88D-03 - Coeff-Com: -0.589D-01 0.319D+00 0.740D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.585D-01 0.317D+00 0.741D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.54D-05 MaxDP=1.57D-03 DE=-1.07D-03 OVMax= 1.07D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711141905732 Delta-E= -0.000139613029 Rises=F Damp=F - DIIS: error= 6.00D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711141905732 IErMin= 4 ErrMin= 6.00D-04 - ErrMax= 6.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-04 BMatP= 3.79D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.00D-03 - Coeff-Com: 0.107D-01-0.149D+00 0.456D+00 0.682D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.106D-01-0.148D+00 0.453D+00 0.684D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.83D-05 MaxDP=1.46D-03 DE=-1.40D-04 OVMax= 1.11D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711268090690 Delta-E= -0.000126184958 Rises=F Damp=F - DIIS: error= 4.46D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711268090690 IErMin= 5 ErrMin= 4.46D-04 - ErrMax= 4.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-05 BMatP= 2.47D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03 - Coeff-Com: 0.111D-01-0.887D-01 0.189D-01 0.188D+00 0.870D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.111D-01-0.883D-01 0.188D-01 0.188D+00 0.871D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.26D-05 MaxDP=1.49D-03 DE=-1.26D-04 OVMax= 1.10D-02 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711343630209 Delta-E= -0.000075539519 Rises=F Damp=F - DIIS: error= 4.10D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711343630209 IErMin= 6 ErrMin= 4.10D-04 - ErrMax= 4.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-05 BMatP= 4.21D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.10D-03 - Coeff-Com: -0.623D-02 0.904D-01-0.262D+00-0.430D+00-0.865D-01 0.169D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.620D-02 0.901D-01-0.261D+00-0.428D+00-0.861D-01 0.169D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.48D-05 MaxDP=3.06D-03 DE=-7.55D-05 OVMax= 2.24D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711460996340 Delta-E= -0.000117366131 Rises=F Damp=F - DIIS: error= 3.24D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711460996340 IErMin= 7 ErrMin= 3.24D-04 - ErrMax= 3.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 2.55D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 - Coeff-Com: -0.530D-02 0.336D-01 0.809D-01-0.525D-02-0.561D+00-0.436D+00 - Coeff-Com: 0.189D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.528D-02 0.335D-01 0.806D-01-0.523D-02-0.560D+00-0.435D+00 - Coeff: 0.189D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.57D-05 MaxDP=3.61D-03 DE=-1.17D-04 OVMax= 2.64D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711550409766 Delta-E= -0.000089413426 Rises=F Damp=F - DIIS: error= 1.90D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711550409766 IErMin= 8 ErrMin= 1.90D-04 - ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-06 BMatP= 1.29D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 - Coeff-Com: 0.678D-02-0.919D-01 0.202D+00 0.379D+00 0.225D+00-0.125D+01 - Coeff-Com: -0.426D+00 0.195D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.677D-02-0.917D-01 0.202D+00 0.379D+00 0.225D+00-0.125D+01 - Coeff: -0.425D+00 0.195D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.05D-05 MaxDP=3.42D-03 DE=-8.94D-05 OVMax= 2.46D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711588622257 Delta-E= -0.000038212492 Rises=F Damp=F - DIIS: error= 5.00D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711588622257 IErMin= 9 ErrMin= 5.00D-05 - ErrMax= 5.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-07 BMatP= 4.99D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.873D-04 0.425D-02-0.418D-01-0.395D-01 0.440D-01 0.208D+00 - Coeff-Com: -0.210D+00-0.301D+00 0.134D+01 - Coeff: 0.873D-04 0.425D-02-0.418D-01-0.395D-01 0.440D-01 0.208D+00 - Coeff: -0.210D+00-0.301D+00 0.134D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.99D-05 MaxDP=9.72D-04 DE=-3.82D-05 OVMax= 6.92D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711591018845 Delta-E= -0.000002396588 Rises=F Damp=F - DIIS: error= 6.38D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711591018845 IErMin=10 ErrMin= 6.38D-06 - ErrMax= 6.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 4.21D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.537D-03 0.808D-02-0.206D-01-0.355D-01-0.569D-02 0.127D+00 - Coeff-Com: -0.115D-01-0.203D+00 0.256D+00 0.887D+00 - Coeff: -0.537D-03 0.808D-02-0.206D-01-0.355D-01-0.569D-02 0.127D+00 - Coeff: -0.115D-01-0.203D+00 0.256D+00 0.887D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.93D-06 MaxDP=9.17D-05 DE=-2.40D-06 OVMax= 6.53D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 11 Pass 1 IDiag 1: - E= -230.711628636430 Delta-E= -0.000037617585 Rises=F Damp=F - DIIS: error= 2.05D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711628636430 IErMin= 1 ErrMin= 2.05D-05 - ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-07 BMatP= 6.50D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.93D-06 MaxDP=9.17D-05 DE=-3.76D-05 OVMax= 7.95D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711628750586 Delta-E= -0.000000114156 Rises=F Damp=F - DIIS: error= 9.18D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711628750586 IErMin= 2 ErrMin= 9.18D-06 - ErrMax= 9.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-08 BMatP= 6.50D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.313D-01 0.969D+00 - Coeff: 0.313D-01 0.969D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.04D-07 MaxDP=1.84D-05 DE=-1.14D-07 OVMax= 8.83D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711628749700 Delta-E= 0.000000000886 Rises=F Damp=F - DIIS: error= 1.01D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -230.711628750586 IErMin= 2 ErrMin= 9.18D-06 - ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-08 BMatP= 3.53D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.351D-01 0.586D+00 0.449D+00 - Coeff: -0.351D-01 0.586D+00 0.449D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.58D-07 MaxDP=1.08D-05 DE= 8.86D-10 OVMax= 3.07D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711628759334 Delta-E= -0.000000009634 Rises=F Damp=F - DIIS: error= 2.00D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711628759334 IErMin= 4 ErrMin= 2.00D-06 - ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-10 BMatP= 3.53D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.149D-01 0.153D+00 0.134D+00 0.728D+00 - Coeff: -0.149D-01 0.153D+00 0.134D+00 0.728D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.79D-08 MaxDP=3.19D-06 DE=-9.63D-09 OVMax= 1.43D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711628759644 Delta-E= -0.000000000310 Rises=F Damp=F - DIIS: error= 9.27D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711628759644 IErMin= 5 ErrMin= 9.27D-07 - ErrMax= 9.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-10 BMatP= 9.64D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.468D-02-0.964D-01-0.980D-01 0.278D+00 0.911D+00 - Coeff: 0.468D-02-0.964D-01-0.980D-01 0.278D+00 0.911D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.09D-08 MaxDP=1.65D-06 DE=-3.10D-10 OVMax= 9.44D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711628759810 Delta-E= -0.000000000166 Rises=F Damp=F - DIIS: error= 3.73D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711628759810 IErMin= 6 ErrMin= 3.73D-07 - ErrMax= 3.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-11 BMatP= 3.86D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.666D-03 0.302D-01 0.872D-02-0.178D+00-0.498D+00 0.164D+01 - Coeff: -0.666D-03 0.302D-01 0.872D-02-0.178D+00-0.498D+00 0.164D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.27D-08 MaxDP=1.61D-06 DE=-1.66D-10 OVMax= 8.92D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711628759849 Delta-E= -0.000000000039 Rises=F Damp=F - DIIS: error= 1.31D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711628759849 IErMin= 7 ErrMin= 1.31D-07 - ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-12 BMatP= 4.29D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.766D-03 0.231D-01 0.135D-01-0.839D-01-0.289D+00 0.492D+00 - Coeff-Com: 0.844D+00 - Coeff: -0.766D-03 0.231D-01 0.135D-01-0.839D-01-0.289D+00 0.492D+00 - Coeff: 0.844D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.04D-09 MaxDP=4.31D-07 DE=-3.93D-11 OVMax= 2.24D-06 - - SCF Done: E(UM062X) = -230.711628760 A.U. after 17 cycles - NFock= 17 Conv=0.90D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295004872937D+02 PE=-7.804471430592D+02 EE= 2.005710104045D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 13:58:13 2019, MaxMem= 671088640 cpu: 443.5 elap: 36.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 9.04D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711782 working-precision words and 3243 shell-pairs - IPart= 0 NShTot= 3243 NBatch= 62 AvBLen= 52.3 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462189 working-precision words and 3372 shell-pairs - PRISM was handed 33462189 working-precision words and 3372 shell-pairs - PRISM was handed 33462189 working-precision words and 3372 shell-pairs - PRISM was handed 33462189 working-precision words and 3372 shell-pairs - PRISM was handed 33462189 working-precision words and 3372 shell-pairs - PRISM was handed 33462189 working-precision words and 3372 shell-pairs - PRISM was handed 33462189 working-precision words and 3372 shell-pairs - PRISM was handed 33462189 working-precision words and 3372 shell-pairs - PRISM was handed 33462189 working-precision words and 3372 shell-pairs - PRISM was handed 33462189 working-precision words and 3372 shell-pairs - PRISM was handed 33462189 working-precision words and 3372 shell-pairs - PRISM was handed 33462189 working-precision words and 3372 shell-pairs - PRISM was handed 33462189 working-precision words and 3372 shell-pairs - PRISM was handed 33462189 working-precision words and 3372 shell-pairs - PRISM was handed 33462189 working-precision words and 3372 shell-pairs - PRISM was handed 33462189 working-precision words and 3372 shell-pairs - PRISM was handed 33462189 working-precision words and 3372 shell-pairs - PRISM was handed 33462189 working-precision words and 3372 shell-pairs - PRISM was handed 33462189 working-precision words and 3372 shell-pairs - PRISM was handed 33462189 working-precision words and 3372 shell-pairs - IPart= 5 NShTot= 177 NBatch= 35 AvBLen= 5.1 - IPart= 0 NShTot= 206 NBatch= 61 AvBLen= 3.4 - IPart= 1 NShTot= 201 NBatch= 57 AvBLen= 3.5 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 13 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 4 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 10 NShTot= 163 NBatch= 26 AvBLen= 6.3 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 7 NShTot= 170 NBatch= 28 AvBLen= 6.1 - IPart= 15 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 11 NShTot= 162 NBatch= 26 AvBLen= 6.2 - IPart= 9 NShTot= 167 NBatch= 28 AvBLen= 6.0 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 2 NShTot= 194 NBatch= 50 AvBLen= 3.9 - IPart= 19 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 3 NShTot= 191 NBatch= 47 AvBLen= 4.1 - IPart= 12 NShTot= 158 NBatch= 24 AvBLen= 6.6 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476611 working-precision words and 3105 shell-pairs - PRISM was handed 33476611 working-precision words and 3105 shell-pairs - PRISM was handed 33476611 working-precision words and 3105 shell-pairs - PRISM was handed 33476611 working-precision words and 3105 shell-pairs - PRISM was handed 33476611 working-precision words and 3105 shell-pairs - PRISM was handed 33476611 working-precision words and 3105 shell-pairs - PRISM was handed 33476611 working-precision words and 3105 shell-pairs - PRISM was handed 33476611 working-precision words and 3105 shell-pairs - PRISM was handed 33476611 working-precision words and 3105 shell-pairs - PRISM was handed 33476611 working-precision words and 3105 shell-pairs - PRISM was handed 33476611 working-precision words and 3105 shell-pairs - PRISM was handed 33476611 working-precision words and 3105 shell-pairs - PRISM was handed 33476611 working-precision words and 3105 shell-pairs - PRISM was handed 33476611 working-precision words and 3105 shell-pairs - PRISM was handed 33476611 working-precision words and 3105 shell-pairs - PRISM was handed 33476611 working-precision words and 3105 shell-pairs - PRISM was handed 33476611 working-precision words and 3105 shell-pairs - PRISM was handed 33476611 working-precision words and 3105 shell-pairs - PRISM was handed 33476611 working-precision words and 3105 shell-pairs - PRISM was handed 33476611 working-precision words and 3105 shell-pairs - IPart= 11 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 14 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 10 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 1 NShTot= 2002 NBatch= 182 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 2 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 15 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 12 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 0 NShTot= 2079 NBatch= 189 AvBLen= 11.0 - IPart= 17 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 3 NShTot= 1881 NBatch= 171 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 16 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 13 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 6 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 5 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 4 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -4.502023681853D-01 Y= 6.950180541776D-01 Z= 3.791275474994D-01 - I= 1 X= 3.600841011010D+00 Y= 6.941899561515D+00 Z= 2.226213243654D+00 - I= 2 X= -7.281014524144D+00 Y= -9.034254284691D+00 Z= -3.865855911964D+00 - I= 3 X= 2.737853286602D+00 Y= 1.880661216453D+00 Z= -5.399121419700D-01 - I= 4 X= 1.997839549773D+00 Y= -2.503658098814D+00 Z= 6.292064170358D-01 - I= 5 X= 2.162090341819D+00 Y= 1.054116236145D+00 Z= 1.628439572564D+00 - I= 6 X= -1.402732903418D+00 Y= 2.376984887270D+00 Z= -8.945526994133D-02 - I= 7 X= 1.438052464148D+00 Y= 2.932888834663D-01 Z= -2.528151973454D+00 - I= 8 X= -9.536335466131D-01 Y= -3.727740074666D-01 Z= 2.664778293136D+00 - I= 9 X= 2.025110666583D+00 Y= -2.289747656561D+00 Z= 6.338475623034D-02 - I= 10 X= -2.662723651604D+00 Y= 2.853475177238D+00 Z= 1.598491167160D+00 - I= 11 X= -1.661682694157D+00 Y= -1.199991914554D+00 Z= -1.787138152451D+00 - Leave Link 701 at Thu May 23 13:58:13 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:58:13 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670734047 working-precision words and 3247 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5273128 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472276 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472276 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472276 working-precision words and 3247 shell-pairs - PrismC was handed 33472276 working-precision words and 3247 shell-pairs - PrismC was handed 33472276 working-precision words and 3247 shell-pairs - PrismC was handed 33472276 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472276 working-precision words and 3247 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472276 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472276 working-precision words and 3247 shell-pairs - PrismC was handed 33472276 working-precision words and 3247 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472276 working-precision words and 3247 shell-pairs - PrismC was handed 33472276 working-precision words and 3247 shell-pairs - PrismC was handed 33472276 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472276 working-precision words and 3247 shell-pairs - PrismC was handed 33472276 working-precision words and 3247 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472276 working-precision words and 3247 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472276 working-precision words and 3247 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472276 working-precision words and 3247 shell-pairs - PrismC was handed 33472276 working-precision words and 3247 shell-pairs - PrismC was handed 33472276 working-precision words and 3247 shell-pairs - IPart= 12 NShTot= 219439 NShNF= 219439 NShFF= 0 MinMC= 7 - NShCPU= 219439 NBCPU= 4695 AvBCPU= 46.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 295595 NShNF= 295595 NShFF= 0 MinMC= 7 - NShCPU= 295595 NBCPU= 7865 AvBCPU= 37.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 200645 NShNF= 200645 NShFF= 0 MinMC= 7 - NShCPU= 200645 NBCPU= 4620 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 233350 NShNF= 233350 NShFF= 0 MinMC= 7 - NShCPU= 233350 NBCPU= 5873 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 204899 NShNF= 204899 NShFF= 0 MinMC= 7 - NShCPU= 204899 NBCPU= 4877 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 204490 NShNF= 204490 NShFF= 0 MinMC= 7 - NShCPU= 204490 NBCPU= 5057 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 206472 NShNF= 206472 NShFF= 0 MinMC= 7 - NShCPU= 206472 NBCPU= 4171 AvBCPU= 49.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 214520 NShNF= 214520 NShFF= 0 MinMC= 7 - NShCPU= 214520 NBCPU= 4833 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 182423 NShNF= 182423 NShFF= 0 MinMC= 7 - NShCPU= 182423 NBCPU= 4195 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 189245 NShNF= 189245 NShFF= 0 MinMC= 7 - NShCPU= 189245 NBCPU= 4012 AvBCPU= 47.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 205509 NShNF= 205509 NShFF= 0 MinMC= 7 - NShCPU= 205509 NBCPU= 4712 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 191266 NShNF= 191266 NShFF= 0 MinMC= 7 - NShCPU= 191266 NBCPU= 4205 AvBCPU= 45.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 227536 NShNF= 227536 NShFF= 0 MinMC= 7 - NShCPU= 227536 NBCPU= 5957 AvBCPU= 38.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 192980 NShNF= 192980 NShFF= 0 MinMC= 7 - NShCPU= 192980 NBCPU= 4332 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 188223 NShNF= 188223 NShFF= 0 MinMC= 7 - NShCPU= 188223 NBCPU= 4464 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 195288 NShNF= 195288 NShFF= 0 MinMC= 7 - NShCPU= 195288 NBCPU= 4145 AvBCPU= 47.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 208559 NShNF= 208559 NShFF= 0 MinMC= 7 - NShCPU= 208559 NBCPU= 4865 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 195649 NShNF= 195649 NShFF= 0 MinMC= 7 - NShCPU= 195649 NBCPU= 4086 AvBCPU= 47.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 189711 NShNF= 189711 NShFF= 0 MinMC= 7 - NShCPU= 189711 NBCPU= 4796 AvBCPU= 39.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 193983 NShNF= 193983 NShFF= 0 MinMC= 7 - NShCPU= 193983 NBCPU= 4724 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5679105 LenVP= 33472277 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 2 12058 of 14216 points in 15 batches and 89 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9667 of 10564 points in 10 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10359 of 11442 points in 11 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11091 of 12290 points in 12 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11712 of 12888 points in 12 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11483 of 12074 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10655 of 11758 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10391 of 11932 points in 12 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11028 of 12530 points in 13 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 12985 of 14258 points in 14 batches and 94 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10845 of 11624 points in 11 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11925 of 13386 points in 13 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11040 of 11610 points in 11 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 12189 of 13416 points in 11 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10803 of 11680 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10829 of 11356 points in 9 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10276 of 10564 points in 8 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11100 of 12256 points in 13 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 12381 of 13296 points in 12 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 12691 of 14216 points in 12 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -4.502023681853D-01 Y= 6.950180541776D-01 Z= 3.791275474994D-01 - I= 1 X= -2.233818252191D-04 Y= -6.402047763938D-04 Z= -1.588229805827D-04 - I= 2 X= 1.466334192468D-05 Y= 3.521624718577D-04 Z= 1.346034098382D-04 - I= 3 X= 4.560239300089D-05 Y= 6.374250137720D-05 Z= -2.960097776794D-05 - I= 4 X= -8.942209220142D-05 Y= -8.958456237318D-05 Z= 8.484319797364D-05 - I= 5 X= 1.137650771632D-05 Y= 1.587654725688D-05 Z= -1.563020843398D-05 - I= 6 X= -4.695909615471D-05 Y= 3.739752974408D-05 Z= 6.524562507176D-05 - I= 7 X= -1.253117411193D-05 Y= 2.374417451684D-05 Z= -2.764205361938D-06 - I= 8 X= 2.541360462383D-05 Y= 1.044233909319D-04 Z= -8.305551341570D-05 - I= 9 X= -4.920968926125D-05 Y= -6.629994380880D-05 Z= 5.198348865081D-05 - I= 10 X= 1.464012272052D-04 Y= 1.829566183997D-04 Z= 2.891988260245D-05 - I= 11 X= 1.780468023802D-04 Y= 1.578604845576D-05 Z= -7.572171855696D-05 - Leave Link 703 at Thu May 23 13:58:18 2019, MaxMem= 671088640 cpu: 98.3 elap: 4.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-4.50202368D-01 6.95018054D-01 3.79127547D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000223382 -0.000640205 -0.000158823 - 2 8 0.000014663 0.000352162 0.000134603 - 3 6 0.000045602 0.000063743 -0.000029601 - 4 6 -0.000089422 -0.000089585 0.000084843 - 5 1 0.000011377 0.000015877 -0.000015630 - 6 1 -0.000046959 0.000037398 0.000065246 - 7 1 -0.000012531 0.000023744 -0.000002764 - 8 1 0.000025414 0.000104423 -0.000083056 - 9 1 -0.000049210 -0.000066300 0.000051983 - 10 1 0.000146401 0.000182957 0.000028920 - 11 1 0.000178047 0.000015786 -0.000075722 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000640205 RMS 0.000154546 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000287319 -0.000166936 -0.000612018 - 2 8 0.000053525 0.000146308 0.000343629 - 3 6 0.000048888 -0.000030250 0.000060941 - 4 6 -0.000091089 0.000087353 -0.000085395 - 5 1 0.000011659 -0.000015768 0.000015531 - 6 1 -0.000039247 0.000069645 0.000038340 - 7 1 -0.000010600 -0.000001017 0.000024800 - 8 1 0.000028841 -0.000080650 0.000105414 - 9 1 -0.000051242 0.000052716 -0.000064147 - 10 1 0.000163126 0.000025654 0.000168744 - 11 1 0.000173458 -0.000087055 0.000004162 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000612018 RMS 0.000154546 - Final forces over variables, Energy=-2.30711629D+02: - -5.03596856D-04 6.65861917D-05-2.14011424D-05-5.51996651D-05 - -2.62188358D-05 8.64424110D-05-1.39854390D-06-1.77807646D-04 - 3.48603569D-06-3.03271548D-06-2.40440791D-04 2.03604637D-04 - -4.53322708D-06-1.65485674D-05-6.46083461D-05 1.02193632D-04 - -3.20020041D-06-2.75102920D-05 8.74529002D-06-2.93505202D-05 - 2.98021712D-04-4.80727097D-04-9.61028911D-05 2.76998170D-04 - 4.24122286D-05 2.35081159D-04-1.27356019D-04 1.16647715D-04 - -6.56854727D-05 1.70853158D-04 1.11954184D-04 1.81309360D-04 - 2.29643015D-04 1.70744040D-04 2.40099217D-04 1.93903128D-04 - 1.35004154D-04 2.04359330D-04 1.39183474D-04-7.00319690D-06 - 4.37930656D-05 - Leave Link 716 at Thu May 23 13:58:18 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000343051 RMS 0.000095069 - Search for a saddle point. - Step number 26 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 10 11 12 13 14 - 15 17 18 22 23 - 24 25 26 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 - Eigenvalues --- -0.00069 0.00013 0.00118 0.00199 0.00237 - Eigenvalues --- 0.00352 0.02001 0.03552 0.04464 0.04521 - Eigenvalues --- 0.04557 0.09056 0.11227 0.11507 0.11915 - Eigenvalues --- 0.12486 0.16177 0.16932 0.29820 0.33717 - Eigenvalues --- 0.33917 0.34282 0.34899 0.35147 0.36586 - Eigenvalues --- 0.48444 0.52578 - Eigenvectors required to have negative eigenvalues: - D1 A3 D2 R3 D3 - 1 0.69437 0.48299 -0.47248 -0.20649 0.09347 - A16 A1 D13 D14 D15 - 1 0.05666 -0.04325 -0.03389 -0.03365 -0.02942 - RFO step: Lambda0=2.607814260D-06 Lambda=-2.67177681D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.01946598 RMS(Int)= 0.00126641 - Iteration 2 RMS(Cart)= 0.00200234 RMS(Int)= 0.00017108 - Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00017100 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017100 - ITry= 1 IFail=0 DXMaxC= 5.65D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47174 0.00034 0.00000 0.00058 0.00058 2.47232 - R2 1.83760 -0.00001 0.00000 -0.00008 -0.00008 1.83753 - R3 5.26140 0.00001 0.00000 -0.04082 -0.04082 5.22057 - R4 2.87934 -0.00012 0.00000 -0.00035 -0.00035 2.87899 - R5 2.05976 -0.00000 0.00000 -0.00001 -0.00001 2.05975 - R6 2.05899 -0.00006 0.00000 -0.00006 -0.00006 2.05893 - R7 2.05946 0.00000 0.00000 0.00004 0.00004 2.05950 - R8 2.05914 0.00009 0.00000 0.00027 0.00027 2.05940 - R9 2.05963 -0.00001 0.00000 -0.00002 -0.00002 2.05961 - R10 2.05812 0.00001 0.00000 -0.00013 -0.00013 2.05798 - A1 1.84714 0.00017 0.00000 -0.00316 -0.00241 1.84473 - A2 1.33660 -0.00022 0.00000 -0.01709 -0.01635 1.32024 - A3 3.00640 0.00013 0.00000 0.01539 0.01549 3.02189 - A4 1.94449 -0.00003 0.00000 0.00011 0.00011 1.94460 - A5 1.93450 0.00005 0.00000 0.00045 0.00045 1.93495 - A6 1.94219 -0.00004 0.00000 -0.00049 -0.00049 1.94170 - A7 1.88247 0.00001 0.00000 0.00019 0.00019 1.88266 - A8 1.87815 0.00002 0.00000 0.00002 0.00002 1.87817 - A9 1.87924 -0.00001 0.00000 -0.00029 -0.00029 1.87896 - A10 1.93833 0.00013 0.00000 0.00099 0.00099 1.93932 - A11 1.94242 -0.00012 0.00000 -0.00094 -0.00094 1.94148 - A12 1.94082 -0.00001 0.00000 -0.00052 -0.00052 1.94030 - A13 1.88144 -0.00001 0.00000 0.00009 0.00009 1.88154 - A14 1.87233 -0.00005 0.00000 0.00001 0.00001 1.87234 - A15 1.88564 0.00005 0.00000 0.00040 0.00040 1.88604 - A16 1.78703 0.00027 0.00000 0.02458 0.02458 1.81160 - D1 1.87053 -0.00004 0.00000 -0.11927 -0.11918 1.75136 - D2 -2.59652 0.00001 0.00000 -0.04062 -0.04044 -2.63696 - D3 -0.69241 -0.00004 0.00000 -0.16146 -0.16164 -0.85405 - D4 1.05271 -0.00001 0.00000 -0.00521 -0.00521 1.04750 - D5 -1.04354 -0.00001 0.00000 -0.00536 -0.00536 -1.04890 - D6 3.13638 0.00001 0.00000 -0.00487 -0.00487 3.13151 - D7 -1.04364 -0.00004 0.00000 -0.00583 -0.00583 -1.04947 - D8 -3.13989 -0.00004 0.00000 -0.00598 -0.00598 3.13731 - D9 1.04003 -0.00002 0.00000 -0.00549 -0.00549 1.03454 - D10 -3.13439 -0.00003 0.00000 -0.00544 -0.00544 -3.13983 - D11 1.05254 -0.00003 0.00000 -0.00560 -0.00560 1.04695 - D12 -1.05072 -0.00001 0.00000 -0.00511 -0.00511 -1.05583 - D13 -1.27890 -0.00007 0.00000 0.01185 0.01185 -1.26704 - D14 0.84373 0.00005 0.00000 0.01277 0.01277 0.85650 - D15 2.86786 0.00005 0.00000 0.01309 0.01309 2.88095 - Item Value Threshold Converged? - Maximum Force 0.000343 0.000450 YES - RMS Force 0.000095 0.000300 YES - Maximum Displacement 0.056486 0.001800 NO - RMS Displacement 0.021368 0.001200 NO - Predicted change in Energy=-1.286023D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:58:19 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.357954 -0.435625 -0.652661 - 2 8 0 2.049639 0.036675 0.352395 - 3 6 0 -2.075485 0.160245 -0.380884 - 4 6 0 -1.407357 -0.189662 0.942828 - 5 1 0 -2.926936 -0.490120 -0.581125 - 6 1 0 -1.374394 0.057483 -1.208534 - 7 1 0 -2.438368 1.187898 -0.380721 - 8 1 0 -1.043807 -1.217020 0.939600 - 9 1 0 -2.102384 -0.084724 1.775779 - 10 1 0 2.005803 -0.856496 -1.243150 - 11 1 0 -0.551283 0.455774 1.134020 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308294 0.000000 - 3 C 3.495344 4.191613 0.000000 - 4 C 3.202035 3.514351 1.523497 0.000000 - 5 H 4.285833 5.090704 1.089972 2.172977 0.000000 - 6 H 2.831585 3.763102 1.089538 2.165762 1.761788 - 7 H 4.137855 4.690947 1.089842 2.170815 1.759149 - 8 H 2.985687 3.389095 2.169077 1.089790 2.527284 - 9 H 4.241980 4.390906 2.170698 1.089900 2.529670 - 10 H 0.972377 1.829054 4.293504 4.107655 4.990433 - 11 H 2.762609 2.747977 2.169208 1.089038 3.078988 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759305 0.000000 - 8 H 2.519548 3.077609 0.000000 - 9 H 3.075112 2.526449 1.761214 0.000000 - 10 H 3.501755 4.967291 3.767558 5.156235 0.000000 - 11 H 2.514698 2.528149 1.754598 1.763492 3.729836 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 9.56D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.488048 0.577739 0.193518 - 2 8 0 -2.059811 -0.503229 -0.271486 - 3 6 0 1.987122 0.584816 -0.181413 - 4 6 0 1.413370 -0.776806 0.189855 - 5 1 0 2.775021 0.886333 0.508763 - 6 1 0 1.212832 1.351052 -0.160190 - 7 1 0 2.413695 0.573620 -1.184241 - 8 1 0 0.985889 -0.762630 1.192203 - 9 1 0 2.182221 -1.548943 0.166349 - 10 1 0 -2.209514 1.125948 0.546322 - 11 1 0 0.619786 -1.069518 -0.496111 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.2732035 2.4513227 2.2069375 - Leave Link 202 at Thu May 23 13:58:19 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.7148150929 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:58:19 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.07D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:58:19 2019, MaxMem= 671088640 cpu: 5.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:58:19 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 1.000000 0.000091 -0.000322 -0.000926 Ang= 0.11 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652791012513 - Leave Link 401 at Thu May 23 13:58:20 2019, MaxMem= 671088640 cpu: 14.0 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.710844000671 - DIIS: error= 1.40D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.710844000671 IErMin= 1 ErrMin= 1.40D-03 - ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-03 BMatP= 2.03D-03 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.982 Goal= None Shift= 0.000 - GapD= 0.982 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=9.00D-05 MaxDP=2.61D-03 OVMax= 8.43D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711548287712 Delta-E= -0.000704287041 Rises=F Damp=F - DIIS: error= 3.06D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711548287712 IErMin= 2 ErrMin= 3.06D-04 - ErrMax= 3.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-05 BMatP= 2.03D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 - Coeff-Com: -0.160D+00 0.116D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.160D+00 0.116D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.75D-05 MaxDP=6.99D-04 DE=-7.04D-04 OVMax= 3.37D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711596861114 Delta-E= -0.000048573402 Rises=F Damp=F - DIIS: error= 1.07D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711596861114 IErMin= 3 ErrMin= 1.07D-04 - ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-06 BMatP= 7.68D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 - Coeff-Com: -0.149D-01 0.225D-02 0.101D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.149D-01 0.225D-02 0.101D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.23D-06 MaxDP=3.18D-04 DE=-4.86D-05 OVMax= 2.03D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -230.711637941158 Delta-E= -0.000041080043 Rises=F Damp=F - DIIS: error= 1.14D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711637941158 IErMin= 1 ErrMin= 1.14D-04 - ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-06 BMatP= 7.63D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.23D-06 MaxDP=3.18D-04 DE=-4.11D-05 OVMax= 1.71D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.711638561698 Delta-E= -0.000000620541 Rises=F Damp=F - DIIS: error= 1.65D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711638561698 IErMin= 1 ErrMin= 1.14D-04 - ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 7.63D-06 - IDIUse=3 WtCom= 4.38D-01 WtEn= 5.62D-01 - Coeff-Com: 0.602D+00 0.398D+00 - Coeff-En: 0.398D+00 0.602D+00 - Coeff: 0.487D+00 0.513D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.27D-06 MaxDP=2.11D-04 DE=-6.21D-07 OVMax= 8.41D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.711641412771 Delta-E= -0.000002851073 Rises=F Damp=F - DIIS: error= 5.70D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711641412771 IErMin= 3 ErrMin= 5.70D-05 - ErrMax= 5.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-06 BMatP= 7.63D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.213D+00 0.204D+00 0.101D+01 - Coeff: -0.213D+00 0.204D+00 0.101D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.03D-06 MaxDP=2.59D-04 DE=-2.85D-06 OVMax= 1.67D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.711643086759 Delta-E= -0.000001673988 Rises=F Damp=F - DIIS: error= 5.09D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711643086759 IErMin= 4 ErrMin= 5.09D-05 - ErrMax= 5.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 2.27D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.175D+00-0.167D+00-0.136D+00 0.148D+01 - Coeff: -0.175D+00-0.167D+00-0.136D+00 0.148D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.74D-06 MaxDP=3.47D-04 DE=-1.67D-06 OVMax= 2.33D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.711644624544 Delta-E= -0.000001537785 Rises=F Damp=F - DIIS: error= 4.10D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711644624544 IErMin= 5 ErrMin= 4.10D-05 - ErrMax= 4.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 3.78D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.148D+00-0.225D+00-0.935D+00 0.389D+00 0.162D+01 - Coeff: 0.148D+00-0.225D+00-0.935D+00 0.389D+00 0.162D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.00D-05 MaxDP=5.16D-04 DE=-1.54D-06 OVMax= 3.48D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.711646143263 Delta-E= -0.000001518719 Rises=F Damp=F - DIIS: error= 2.45D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711646143263 IErMin= 6 ErrMin= 2.45D-05 - ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-08 BMatP= 2.29D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.261D-01 0.194D+00 0.483D+00-0.102D+01-0.656D+00 0.197D+01 - Coeff: 0.261D-01 0.194D+00 0.483D+00-0.102D+01-0.656D+00 0.197D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.35D-06 MaxDP=4.22D-04 DE=-1.52D-06 OVMax= 2.91D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.711646739107 Delta-E= -0.000000595844 Rises=F Damp=F - DIIS: error= 7.67D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711646739107 IErMin= 7 ErrMin= 7.67D-06 - ErrMax= 7.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 7.67D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.413D-01 0.129D+00 0.439D+00-0.417D+00-0.695D+00 0.545D+00 - Coeff-Com: 0.104D+01 - Coeff: -0.413D-01 0.129D+00 0.439D+00-0.417D+00-0.695D+00 0.545D+00 - Coeff: 0.104D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.02D-06 MaxDP=1.51D-04 DE=-5.96D-07 OVMax= 1.05D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.711646798134 Delta-E= -0.000000059027 Rises=F Damp=F - DIIS: error= 1.53D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711646798134 IErMin= 8 ErrMin= 1.53D-06 - ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 1.40D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.135D-01 0.148D-01 0.672D-01-0.139D-01-0.107D+00-0.477D-01 - Coeff-Com: 0.230D+00 0.870D+00 - Coeff: -0.135D-01 0.148D-01 0.672D-01-0.139D-01-0.107D+00-0.477D-01 - Coeff: 0.230D+00 0.870D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.51D-07 MaxDP=1.68D-05 DE=-5.90D-08 OVMax= 1.19D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711646799468 Delta-E= -0.000000001334 Rises=F Damp=F - DIIS: error= 5.69D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711646799468 IErMin= 9 ErrMin= 5.69D-07 - ErrMax= 5.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 1.21D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.512D-02-0.213D-01-0.699D-01 0.728D-01 0.117D+00-0.109D+00 - Coeff-Com: -0.175D+00 0.205D+00 0.976D+00 - Coeff: 0.512D-02-0.213D-01-0.699D-01 0.728D-01 0.117D+00-0.109D+00 - Coeff: -0.175D+00 0.205D+00 0.976D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.77D-08 MaxDP=3.35D-06 DE=-1.33D-09 OVMax= 2.15D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711646799601 Delta-E= -0.000000000133 Rises=F Damp=F - DIIS: error= 1.12D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711646799601 IErMin=10 ErrMin= 1.12D-07 - ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-12 BMatP= 2.02D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.495D-03 0.145D-03-0.884D-03-0.241D-02 0.164D-02 0.770D-02 - Coeff-Com: -0.109D-01-0.562D-01-0.932D-02 0.107D+01 - Coeff: 0.495D-03 0.145D-03-0.884D-03-0.241D-02 0.164D-02 0.770D-02 - Coeff: -0.109D-01-0.562D-01-0.932D-02 0.107D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.39D-08 MaxDP=5.96D-07 DE=-1.33D-10 OVMax= 2.68D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711646799609 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 4.26D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711646799609 IErMin=11 ErrMin= 4.26D-08 - ErrMax= 4.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 7.31D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.412D-03 0.221D-02 0.670D-02-0.763D-02-0.114D-01 0.123D-01 - Coeff-Com: 0.154D-01-0.296D-01-0.101D+00 0.139D+00 0.974D+00 - Coeff: -0.412D-03 0.221D-02 0.670D-02-0.763D-02-0.114D-01 0.123D-01 - Coeff: 0.154D-01-0.296D-01-0.101D+00 0.139D+00 0.974D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.83D-09 MaxDP=1.91D-07 DE=-7.73D-12 OVMax= 7.53D-07 - - SCF Done: E(UM062X) = -230.711646800 A.U. after 14 cycles - NFock= 14 Conv=0.48D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295004422098D+02 PE=-7.805502859887D+02 EE= 2.006233818864D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 13:58:57 2019, MaxMem= 671088640 cpu: 542.1 elap: 37.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.83D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711740 working-precision words and 3243 shell-pairs - IPart= 0 NShTot= 3243 NBatch= 62 AvBLen= 52.3 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462205 working-precision words and 3372 shell-pairs - PRISM was handed 33462205 working-precision words and 3372 shell-pairs - PRISM was handed 33462205 working-precision words and 3372 shell-pairs - PRISM was handed 33462205 working-precision words and 3372 shell-pairs - PRISM was handed 33462205 working-precision words and 3372 shell-pairs - PRISM was handed 33462205 working-precision words and 3372 shell-pairs - PRISM was handed 33462205 working-precision words and 3372 shell-pairs - PRISM was handed 33462205 working-precision words and 3372 shell-pairs - PRISM was handed 33462205 working-precision words and 3372 shell-pairs - PRISM was handed 33462205 working-precision words and 3372 shell-pairs - PRISM was handed 33462205 working-precision words and 3372 shell-pairs - PRISM was handed 33462205 working-precision words and 3372 shell-pairs - PRISM was handed 33462205 working-precision words and 3372 shell-pairs - PRISM was handed 33462205 working-precision words and 3372 shell-pairs - PRISM was handed 33462205 working-precision words and 3372 shell-pairs - PRISM was handed 33462205 working-precision words and 3372 shell-pairs - PRISM was handed 33462205 working-precision words and 3372 shell-pairs - PRISM was handed 33462205 working-precision words and 3372 shell-pairs - PRISM was handed 33462205 working-precision words and 3372 shell-pairs - PRISM was handed 33462205 working-precision words and 3372 shell-pairs - IPart= 0 NShTot= 206 NBatch= 61 AvBLen= 3.4 - IPart= 3 NShTot= 189 NBatch= 45 AvBLen= 4.2 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 7 NShTot= 171 NBatch= 29 AvBLen= 5.9 - IPart= 6 NShTot= 174 NBatch= 32 AvBLen= 5.4 - IPart= 12 NShTot= 160 NBatch= 24 AvBLen= 6.7 - IPart= 4 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 9 NShTot= 167 NBatch= 28 AvBLen= 6.0 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 8 NShTot= 170 NBatch= 29 AvBLen= 5.9 - IPart= 19 NShTot= 147 NBatch= 21 AvBLen= 7.0 - IPart= 1 NShTot= 202 NBatch= 58 AvBLen= 3.5 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 10 NShTot= 163 NBatch= 26 AvBLen= 6.3 - IPart= 13 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 15 NShTot= 151 NBatch= 21 AvBLen= 7.2 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476552 working-precision words and 3106 shell-pairs - PRISM was handed 33476552 working-precision words and 3106 shell-pairs - PRISM was handed 33476552 working-precision words and 3106 shell-pairs - PRISM was handed 33476552 working-precision words and 3106 shell-pairs - PRISM was handed 33476552 working-precision words and 3106 shell-pairs - PRISM was handed 33476552 working-precision words and 3106 shell-pairs - PRISM was handed 33476552 working-precision words and 3106 shell-pairs - PRISM was handed 33476552 working-precision words and 3106 shell-pairs - PRISM was handed 33476552 working-precision words and 3106 shell-pairs - PRISM was handed 33476552 working-precision words and 3106 shell-pairs - PRISM was handed 33476552 working-precision words and 3106 shell-pairs - PRISM was handed 33476552 working-precision words and 3106 shell-pairs - PRISM was handed 33476552 working-precision words and 3106 shell-pairs - PRISM was handed 33476552 working-precision words and 3106 shell-pairs - PRISM was handed 33476552 working-precision words and 3106 shell-pairs - PRISM was handed 33476552 working-precision words and 3106 shell-pairs - PRISM was handed 33476552 working-precision words and 3106 shell-pairs - PRISM was handed 33476552 working-precision words and 3106 shell-pairs - PRISM was handed 33476552 working-precision words and 3106 shell-pairs - PRISM was handed 33476552 working-precision words and 3106 shell-pairs - IPart= 1 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 0 NShTot= 2068 NBatch= 188 AvBLen= 11.0 - IPart= 3 NShTot= 1881 NBatch= 171 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 4 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 12 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 11 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 14 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 9 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 15 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 5 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 6 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 2 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 10 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 13 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -4.694145067099D-01 Y= 6.892449922571D-01 Z= 3.742335493454D-01 - I= 1 X= 3.512775101244D+00 Y= 6.949336873474D+00 Z= 2.511272887903D+00 - I= 2 X= -7.136578310820D+00 Y= -9.022864455527D+00 Z= -4.103453524669D+00 - I= 3 X= 2.734606772401D+00 Y= 1.882318870866D+00 Z= -5.652516966433D-01 - I= 4 X= 2.014034619676D+00 Y= -2.496464184763D+00 Z= 6.625524428781D-01 - I= 5 X= 2.203732601503D+00 Y= 1.051133009940D+00 Z= 1.577713693860D+00 - I= 6 X= -1.397476089784D+00 Y= 2.382912390609D+00 Z= -5.523037303079D-02 - I= 7 X= 1.380842801149D+00 Y= 2.836242213483D-01 Z= -2.560023844930D+00 - I= 8 X= -8.909735405586D-01 Y= -3.656439505432D-01 Z= 2.697047680704D+00 - I= 9 X= 2.017999162909D+00 Y= -2.294178521468D+00 Z= 9.923096116312D-03 - I= 10 X= -2.734874511662D+00 Y= 2.823217393872D+00 Z= 1.551366600593D+00 - I= 11 X= -1.704088606059D+00 Y= -1.193391647808D+00 Z= -1.725916962781D+00 - Leave Link 701 at Thu May 23 13:58:57 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:58:58 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670734130 working-precision words and 3246 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5269881 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472318 working-precision words and 3246 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472318 working-precision words and 3246 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472318 working-precision words and 3246 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472318 working-precision words and 3246 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472318 working-precision words and 3246 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472318 working-precision words and 3246 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472318 working-precision words and 3246 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472318 working-precision words and 3246 shell-pairs - PrismC was handed 33472318 working-precision words and 3246 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472318 working-precision words and 3246 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472318 working-precision words and 3246 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472318 working-precision words and 3246 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472318 working-precision words and 3246 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472318 working-precision words and 3246 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472318 working-precision words and 3246 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472318 working-precision words and 3246 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472318 working-precision words and 3246 shell-pairs - PrismC was handed 33472318 working-precision words and 3246 shell-pairs - PrismC was handed 33472318 working-precision words and 3246 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472318 working-precision words and 3246 shell-pairs - IPart= 10 NShTot= 204492 NShNF= 204492 NShFF= 0 MinMC= 7 - NShCPU= 204492 NBCPU= 4637 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 380049 NShNF= 380049 NShFF= 0 MinMC= 7 - NShCPU= 380049 NBCPU= 8201 AvBCPU= 46.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 194045 NShNF= 194045 NShFF= 0 MinMC= 7 - NShCPU= 194045 NBCPU= 4821 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 371795 NShNF= 371795 NShFF= 0 MinMC= 7 - NShCPU= 371795 NBCPU= 8527 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 209137 NShNF= 209137 NShFF= 0 MinMC= 7 - NShCPU= 209137 NBCPU= 4502 AvBCPU= 46.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 165310 NShNF= 165310 NShFF= 0 MinMC= 7 - NShCPU= 165310 NBCPU= 3741 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 173425 NShNF= 173425 NShFF= 0 MinMC= 7 - NShCPU= 173425 NBCPU= 4010 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 197852 NShNF= 197852 NShFF= 0 MinMC= 7 - NShCPU= 197852 NBCPU= 4744 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 172466 NShNF= 172466 NShFF= 0 MinMC= 7 - NShCPU= 172466 NBCPU= 4012 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 172749 NShNF= 172749 NShFF= 0 MinMC= 7 - NShCPU= 172749 NBCPU= 4134 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 178350 NShNF= 178350 NShFF= 0 MinMC= 7 - NShCPU= 178350 NBCPU= 4775 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 212380 NShNF= 212380 NShFF= 0 MinMC= 7 - NShCPU= 212380 NBCPU= 4746 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 230174 NShNF= 230174 NShFF= 0 MinMC= 7 - NShCPU= 230174 NBCPU= 4888 AvBCPU= 47.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 182239 NShNF= 182239 NShFF= 0 MinMC= 7 - NShCPU= 182239 NBCPU= 4530 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 154502 NShNF= 154502 NShFF= 0 MinMC= 7 - NShCPU= 154502 NBCPU= 4154 AvBCPU= 37.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 181447 NShNF= 181447 NShFF= 0 MinMC= 7 - NShCPU= 181447 NBCPU= 4119 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 168298 NShNF= 168298 NShFF= 0 MinMC= 7 - NShCPU= 168298 NBCPU= 4058 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 200864 NShNF= 200864 NShFF= 0 MinMC= 7 - NShCPU= 200864 NBCPU= 4740 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 219143 NShNF= 219143 NShFF= 0 MinMC= 7 - NShCPU= 219143 NBCPU= 4663 AvBCPU= 47.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 173483 NShNF= 173483 NShFF= 0 MinMC= 7 - NShCPU= 173483 NBCPU= 4528 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5675009 LenVP= 33472319 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 19 10204 of 11336 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11261 of 12692 points in 11 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 9643 of 10676 points in 11 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10169 of 10732 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 18947 of 21168 points in 20 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 11203 of 12144 points in 10 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9781 of 10866 points in 11 batches and 87 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 9079 of 9658 points in 9 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10060 of 11168 points in 11 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11440 of 12552 points in 10 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 12035 of 13590 points in 13 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10500 of 11954 points in 13 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11349 of 12530 points in 13 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9573 of 10114 points in 9 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 14061 of 14770 points in 10 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11226 of 12270 points in 11 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11182 of 12228 points in 13 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 9818 of 10444 points in 10 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 12504 of 13948 points in 12 batches and 89 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11419 of 12516 points in 12 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -4.694145067099D-01 Y= 6.892449922571D-01 Z= 3.742335493454D-01 - I= 1 X= 1.447837795956D-04 Y= -3.613312444877D-04 Z= -1.057164719076D-04 - I= 2 X= -1.370243416501D-04 Y= 2.924474254620D-04 Z= 1.591283187903D-04 - I= 3 X= 5.304193756217D-06 Y= -3.141039226984D-05 Z= -1.972575147691D-05 - I= 4 X= -6.403707241409D-05 Y= -1.223327575506D-05 Z= 9.527699362155D-05 - I= 5 X= 7.565174585444D-06 Y= -2.770929402818D-06 Z= -7.267564699598D-06 - I= 6 X= -2.347644540079D-05 Y= 1.547939430635D-05 Z= 1.207458984013D-05 - I= 7 X= -1.045006344169D-05 Y= 1.233528145023D-05 Z= -5.790658182292D-06 - I= 8 X= -4.762591730989D-06 Y= 2.548888293630D-05 Z= -2.598530028841D-05 - I= 9 X= -8.274185690826D-06 Y= -7.119049267423D-06 Z= -8.456421480268D-07 - I= 10 X= -3.785986538452D-05 Y= -1.735144049375D-05 Z= -6.215883534177D-05 - I= 11 X= 1.282314177760D-04 Y= 8.646534753165D-05 Z= -3.898967820315D-05 - Leave Link 703 at Thu May 23 13:59:02 2019, MaxMem= 671088640 cpu: 94.2 elap: 4.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-4.69414507D-01 6.89244992D-01 3.74233549D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000144784 -0.000361331 -0.000105716 - 2 8 -0.000137024 0.000292447 0.000159128 - 3 6 0.000005304 -0.000031410 -0.000019726 - 4 6 -0.000064037 -0.000012233 0.000095277 - 5 1 0.000007565 -0.000002771 -0.000007268 - 6 1 -0.000023476 0.000015479 0.000012075 - 7 1 -0.000010450 0.000012335 -0.000005791 - 8 1 -0.000004763 0.000025489 -0.000025985 - 9 1 -0.000008274 -0.000007119 -0.000000846 - 10 1 -0.000037860 -0.000017351 -0.000062159 - 11 1 0.000128231 0.000086465 -0.000038990 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000361331 RMS 0.000101639 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000105770 -0.000129791 -0.000366968 - 2 8 -0.000100914 0.000179667 0.000295227 - 3 6 0.000001321 -0.000021322 -0.000030781 - 4 6 -0.000059023 0.000098583 -0.000011212 - 5 1 0.000006841 -0.000007846 -0.000003060 - 6 1 -0.000021253 0.000014189 0.000016838 - 7 1 -0.000009652 -0.000004589 0.000013442 - 8 1 -0.000004052 -0.000024538 0.000027001 - 9 1 -0.000008905 -0.000000612 -0.000006339 - 10 1 -0.000042908 -0.000060281 -0.000011101 - 11 1 0.000132775 -0.000043461 0.000076953 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000366968 RMS 0.000101639 - Final forces over variables, Energy=-2.30711647D+02: - 3.43051132D-04-9.74531128D-06 1.35279973D-05-1.21137258D-04 - -2.87492159D-06-6.01339974D-05 3.50882133D-06 8.57542700D-05 - -1.19998134D-05 1.16364357D-05 1.69394701D-04-2.15550273D-04 - 1.30129120D-04-2.63583494D-05 4.59879549D-05-3.90638959D-05 - 1.28474273D-05 2.13865329D-05-1.36820049D-05 1.28214091D-04 - -1.22431056D-04-6.02796484D-06-5.32395457D-06-4.66553598D-05 - 5.33029210D-05 2.71998148D-04-3.98143672D-05 5.76702731D-06 - -3.95472109D-05-1.20152327D-05-9.50449626D-06 1.01162522D-05 - -4.16679123D-05-3.91571759D-05-1.95364275D-05-2.92352236D-05 - -2.67244872D-05-7.10373874D-06-7.44487353D-05 4.95541199D-05 - 4.62705741D-05 - Leave Link 716 at Thu May 23 13:59:02 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000335862 RMS 0.000086993 - Search for a saddle point. - Step number 27 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 10 11 12 13 14 - 15 16 17 18 21 - 22 23 24 25 26 - 27 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 - Eigenvalues --- -0.00064 -0.00001 0.00097 0.00190 0.00207 - Eigenvalues --- 0.00341 0.01999 0.03562 0.04468 0.04523 - Eigenvalues --- 0.04559 0.09056 0.11119 0.11515 0.11916 - Eigenvalues --- 0.12504 0.16179 0.16954 0.29831 0.33718 - Eigenvalues --- 0.33918 0.34283 0.34899 0.35147 0.36587 - Eigenvalues --- 0.48431 0.52568 - Eigenvectors required to have negative eigenvalues: - D1 A3 D2 D3 R3 - 1 0.71899 0.50063 -0.36991 0.21187 -0.21080 - A16 D14 D13 D15 A1 - 1 0.06023 -0.02738 -0.02612 -0.02499 -0.01744 - Eigenvalue 2 is -1.06D-05 should be greater than 0.000000 Eigenvector: - D3 D2 R3 D1 A16 - 1 0.76017 0.60986 0.15807 0.14878 -0.04330 - A2 A3 D15 D13 D14 - 1 0.02192 -0.01491 -0.01363 -0.01246 -0.01159 - RFO step: Lambda0=4.419991404D-07 Lambda=-5.83162860D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.05548870 RMS(Int)= 0.12047633 - Iteration 2 RMS(Cart)= 0.05181324 RMS(Int)= 0.07772816 - Iteration 3 RMS(Cart)= 0.06026519 RMS(Int)= 0.03427391 - Iteration 4 RMS(Cart)= 0.05038090 RMS(Int)= 0.00381211 - Iteration 5 RMS(Cart)= 0.00350477 RMS(Int)= 0.00056875 - Iteration 6 RMS(Cart)= 0.00000974 RMS(Int)= 0.00056871 - Iteration 7 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056871 - ITry= 1 IFail=0 DXMaxC= 7.94D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47232 0.00024 0.00000 -0.00056 -0.00056 2.47175 - R2 1.83753 0.00000 0.00000 0.00031 0.00031 1.83784 - R3 5.22057 0.00003 0.00000 -0.17798 -0.17798 5.04259 - R4 2.87899 0.00001 0.00000 -0.00005 -0.00005 2.87894 - R5 2.05975 -0.00000 0.00000 -0.00007 -0.00007 2.05968 - R6 2.05893 -0.00003 0.00000 -0.00006 -0.00006 2.05887 - R7 2.05950 0.00000 0.00000 -0.00004 -0.00004 2.05946 - R8 2.05940 0.00002 0.00000 0.00044 0.00044 2.05985 - R9 2.05961 0.00000 0.00000 0.00002 0.00002 2.05963 - R10 2.05798 0.00004 0.00000 0.00003 0.00003 2.05801 - A1 1.84473 0.00034 0.00000 0.00363 0.00618 1.85091 - A2 1.32024 -0.00033 0.00000 -0.02806 -0.02554 1.29470 - A3 3.02189 -0.00004 0.00000 0.03587 0.03590 3.05779 - A4 1.94460 0.00000 0.00000 -0.00027 -0.00027 1.94433 - A5 1.93495 0.00002 0.00000 0.00035 0.00035 1.93530 - A6 1.94170 -0.00002 0.00000 -0.00077 -0.00077 1.94093 - A7 1.88266 -0.00000 0.00000 0.00036 0.00036 1.88302 - A8 1.87817 0.00001 0.00000 0.00058 0.00058 1.87874 - A9 1.87896 0.00000 0.00000 -0.00021 -0.00021 1.87875 - A10 1.93932 0.00002 0.00000 -0.00115 -0.00115 1.93817 - A11 1.94148 -0.00003 0.00000 -0.00091 -0.00091 1.94057 - A12 1.94030 0.00004 0.00000 -0.00210 -0.00210 1.93820 - A13 1.88154 -0.00001 0.00000 -0.00055 -0.00055 1.88099 - A14 1.87234 -0.00002 0.00000 0.00276 0.00276 1.87510 - A15 1.88604 0.00000 0.00000 0.00220 0.00220 1.88824 - A16 1.81160 0.00014 0.00000 0.05657 0.05657 1.86817 - D1 1.75136 -0.00002 0.00000 -0.14481 -0.14459 1.60677 - D2 -2.63696 -0.00005 0.00000 -0.66224 -0.66181 2.98442 - D3 -0.85405 -0.00001 0.00000 -0.81360 -0.81404 -1.66808 - D4 1.04750 -0.00001 0.00000 -0.00013 -0.00013 1.04737 - D5 -1.04890 0.00001 0.00000 0.00194 0.00194 -1.04696 - D6 3.13151 -0.00000 0.00000 0.00120 0.00120 3.13271 - D7 -1.04947 -0.00002 0.00000 -0.00065 -0.00065 -1.05011 - D8 3.13731 -0.00000 0.00000 0.00143 0.00143 3.13874 - D9 1.03454 -0.00001 0.00000 0.00068 0.00068 1.03522 - D10 -3.13983 -0.00002 0.00000 -0.00010 -0.00010 -3.13994 - D11 1.04695 -0.00000 0.00000 0.00197 0.00197 1.04892 - D12 -1.05583 -0.00001 0.00000 0.00122 0.00122 -1.05460 - D13 -1.26704 -0.00002 0.00000 0.01499 0.01499 -1.25205 - D14 0.85650 0.00001 0.00000 0.01409 0.01409 0.87059 - D15 2.88095 -0.00001 0.00000 0.01598 0.01599 2.89693 - Item Value Threshold Converged? - Maximum Force 0.000336 0.000450 YES - RMS Force 0.000087 0.000300 YES - Maximum Displacement 0.794037 0.001800 NO - RMS Displacement 0.201673 0.001200 NO - Predicted change in Energy=-5.966888D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 13:59:02 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.354135 -0.582061 -0.545619 - 2 8 0 1.878279 0.456861 0.051681 - 3 6 0 -2.034059 0.188659 -0.370056 - 4 6 0 -1.416825 -0.262938 0.947535 - 5 1 0 -2.944668 -0.366947 -0.593784 - 6 1 0 -1.339309 0.039062 -1.195868 - 7 1 0 -2.291379 1.247306 -0.342502 - 8 1 0 -1.158959 -1.321568 0.916574 - 9 1 0 -2.106866 -0.112751 1.777709 - 10 1 0 2.055883 -0.950633 -1.109132 - 11 1 0 -0.502852 0.289439 1.161009 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.307996 0.000000 - 3 C 3.479180 3.944133 0.000000 - 4 C 3.163791 3.489753 1.523470 0.000000 - 5 H 4.304452 4.935190 1.089937 2.172737 0.000000 - 6 H 2.839588 3.476177 1.089506 2.165961 1.761966 - 7 H 4.083824 4.262186 1.089819 2.170225 1.759472 - 8 H 3.000087 3.624316 2.168410 1.090023 2.526111 - 9 H 4.194835 4.380070 2.170033 1.089909 2.527946 - 10 H 0.972544 1.833049 4.309506 4.094204 5.060808 - 11 H 2.668426 2.632190 2.167697 1.089055 3.077760 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759126 0.000000 - 8 H 2.519176 3.076810 0.000000 - 9 H 3.074793 2.525687 1.761057 0.000000 - 10 H 3.537562 4.931261 3.817890 5.134625 0.000000 - 11 H 2.513408 2.525249 1.756579 1.764918 3.638467 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 9.36D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.514230 0.371912 0.460271 - 2 8 0 -1.932502 -0.337890 -0.555644 - 3 6 0 1.881584 0.620462 -0.254823 - 4 6 0 1.437998 -0.746255 0.251416 - 5 1 0 2.742589 0.990494 0.301691 - 6 1 0 1.079359 1.350835 -0.154760 - 7 1 0 2.161409 0.579248 -1.307300 - 8 1 0 1.157175 -0.701744 1.303703 - 9 1 0 2.236155 -1.481610 0.150909 - 10 1 0 -2.292540 0.851802 0.791604 - 11 1 0 0.572218 -1.106445 -0.302414 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.5515647 2.4972761 2.3889999 - Leave Link 202 at Thu May 23 13:59:02 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 120.5402595618 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 13:59:02 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.06D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 13:59:03 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 13:59:03 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.998712 -0.049084 -0.001622 -0.012772 Ang= -5.82 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652945945929 - Leave Link 401 at Thu May 23 13:59:03 2019, MaxMem= 671088640 cpu: 12.0 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.551904103025 - DIIS: error= 2.12D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.551904103025 IErMin= 1 ErrMin= 2.12D-02 - ErrMax= 2.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-01 BMatP= 3.16D-01 - IDIUse=3 WtCom= 7.88D-01 WtEn= 2.12D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=2.22D-03 MaxDP=6.68D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.546345477813 Delta-E= 0.005558625212 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.82D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.551904103025 IErMin= 1 ErrMin= 2.12D-02 - ErrMax= 4.82D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.71D-01 BMatP= 3.16D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.716D+00 0.284D+00 - Coeff: 0.716D+00 0.284D+00 - Gap= 0.459 Goal= None Shift= 0.000 - Gap= 0.258 Goal= None Shift= 0.000 - RMSDP=1.43D-03 MaxDP=5.48D-02 DE= 5.56D-03 OVMax= 1.46D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.694024907399 Delta-E= -0.147679429586 Rises=F Damp=F - DIIS: error= 1.09D-02 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.694024907399 IErMin= 3 ErrMin= 1.09D-02 - ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.37D-02 BMatP= 3.16D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.782D-01 0.196D+00 0.882D+00 - Coeff: -0.782D-01 0.196D+00 0.882D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=4.51D-04 MaxDP=1.21D-02 DE=-1.48D-01 OVMax= 6.07D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.710633611900 Delta-E= -0.016608704501 Rises=F Damp=F - DIIS: error= 2.49D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.710633611900 IErMin= 4 ErrMin= 2.49D-03 - ErrMax= 2.49D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.13D-03 BMatP= 5.37D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.332D-01 0.122D-01 0.165D+00 0.856D+00 - Coeff: -0.332D-01 0.122D-01 0.165D+00 0.856D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=8.39D-05 MaxDP=3.29D-03 DE=-1.66D-02 OVMax= 1.30D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711325023908 Delta-E= -0.000691412008 Rises=F Damp=F - DIIS: error= 8.51D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711325023908 IErMin= 5 ErrMin= 8.51D-04 - ErrMax= 8.51D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.87D-04 BMatP= 2.13D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.469D-02-0.881D-02-0.213D-01 0.182D+00 0.852D+00 - Coeff: -0.469D-02-0.881D-02-0.213D-01 0.182D+00 0.852D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=4.64D-05 MaxDP=1.61D-03 DE=-6.91D-04 OVMax= 9.29D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711484626803 Delta-E= -0.000159602894 Rises=F Damp=F - DIIS: error= 5.04D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711484626803 IErMin= 6 ErrMin= 5.04D-04 - ErrMax= 5.04D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.56D-05 BMatP= 2.87D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.292D-02-0.248D-02-0.278D-01-0.770D-01 0.256D+00 0.848D+00 - Coeff: 0.292D-02-0.248D-02-0.278D-01-0.770D-01 0.256D+00 0.848D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.23D-05 MaxDP=1.24D-03 DE=-1.60D-04 OVMax= 8.51D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711559937480 Delta-E= -0.000075310677 Rises=F Damp=F - DIIS: error= 3.05D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711559937480 IErMin= 7 ErrMin= 3.05D-04 - ErrMax= 3.05D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.22D-05 BMatP= 8.56D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.259D-02 0.121D-02-0.100D-01-0.924D-01-0.104D+00 0.501D+00 - Coeff-Com: 0.702D+00 - Coeff: 0.259D-02 0.121D-02-0.100D-01-0.924D-01-0.104D+00 0.501D+00 - Coeff: 0.702D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.56D-05 MaxDP=1.03D-03 DE=-7.53D-05 OVMax= 7.71D-03 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711605988019 Delta-E= -0.000046050539 Rises=F Damp=F - DIIS: error= 2.88D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711605988019 IErMin= 8 ErrMin= 2.88D-04 - ErrMax= 2.88D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-05 BMatP= 5.22D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.399D-03 0.885D-03 0.591D-02-0.417D-02-0.144D+00-0.832D-01 - Coeff-Com: 0.207D+00 0.102D+01 - Coeff: 0.399D-03 0.885D-03 0.591D-02-0.417D-02-0.144D+00-0.832D-01 - Coeff: 0.207D+00 0.102D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.75D-05 MaxDP=1.25D-03 DE=-4.61D-05 OVMax= 9.08D-03 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711642945013 Delta-E= -0.000036956994 Rises=F Damp=F - DIIS: error= 2.54D-04 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711642945013 IErMin= 9 ErrMin= 2.54D-04 - ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.04D-06 BMatP= 1.50D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.124D-02-0.443D-03 0.374D-02 0.417D-01 0.514D-01-0.199D+00 - Coeff-Com: -0.323D+00-0.130D+00 0.156D+01 - Coeff: -0.124D-02-0.443D-03 0.374D-02 0.417D-01 0.514D-01-0.199D+00 - Coeff: -0.323D+00-0.130D+00 0.156D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.58D-05 MaxDP=1.61D-03 DE=-3.70D-05 OVMax= 1.23D-02 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711679786754 Delta-E= -0.000036841741 Rises=F Damp=F - DIIS: error= 1.96D-04 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711679786754 IErMin=10 ErrMin= 1.96D-04 - ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.32D-06 BMatP= 8.04D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.101D-02-0.196D-03-0.873D-02-0.467D-01 0.677D-01 0.275D+00 - Coeff-Com: 0.302D+00-0.688D+00-0.212D+01 0.322D+01 - Coeff: 0.101D-02-0.196D-03-0.873D-02-0.467D-01 0.677D-01 0.275D+00 - Coeff: 0.302D+00-0.688D+00-0.212D+01 0.322D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.69D-05 MaxDP=2.89D-03 DE=-3.68D-05 OVMax= 2.32D-02 - - Cycle 11 Pass 0 IDiag 1: - E= -230.711718377571 Delta-E= -0.000038590817 Rises=F Damp=F - DIIS: error= 6.20D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711718377571 IErMin=11 ErrMin= 6.20D-05 - ErrMax= 6.20D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.79D-07 BMatP= 4.32D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.387D-04 0.250D-03 0.256D-03-0.492D-02-0.195D-01 0.119D-01 - Coeff-Com: 0.493D-01 0.107D+00-0.157D+00-0.367D+00 0.138D+01 - Coeff: 0.387D-04 0.250D-03 0.256D-03-0.492D-02-0.195D-01 0.119D-01 - Coeff: 0.493D-01 0.107D+00-0.157D+00-0.367D+00 0.138D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.32D-05 MaxDP=9.56D-04 DE=-3.86D-05 OVMax= 8.01D-03 - - Cycle 12 Pass 0 IDiag 1: - E= -230.711722338320 Delta-E= -0.000003960750 Rises=F Damp=F - DIIS: error= 1.88D-05 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.711722338320 IErMin=12 ErrMin= 1.88D-05 - ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-07 BMatP= 5.79D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.182D-03 0.421D-04 0.170D-02 0.813D-02-0.105D-01-0.572D-01 - Coeff-Com: -0.324D-01 0.101D+00 0.396D+00-0.613D+00 0.100D+00 0.111D+01 - Coeff: -0.182D-03 0.421D-04 0.170D-02 0.813D-02-0.105D-01-0.572D-01 - Coeff: -0.324D-01 0.101D+00 0.396D+00-0.613D+00 0.100D+00 0.111D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.97D-06 MaxDP=1.90D-04 DE=-3.96D-06 OVMax= 1.68D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 13 Pass 1 IDiag 1: - E= -230.711728541987 Delta-E= -0.000006203666 Rises=F Damp=F - DIIS: error= 2.01D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711728541987 IErMin= 1 ErrMin= 2.01D-05 - ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.76D-07 BMatP= 6.76D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.97D-06 MaxDP=1.90D-04 DE=-6.20D-06 OVMax= 8.02D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711728651780 Delta-E= -0.000000109794 Rises=F Damp=F - DIIS: error= 1.18D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711728651780 IErMin= 2 ErrMin= 1.18D-05 - ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.30D-08 BMatP= 6.76D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.440D-01 0.956D+00 - Coeff: 0.440D-01 0.956D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.51D-07 MaxDP=2.25D-05 DE=-1.10D-07 OVMax= 1.24D-04 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711728654880 Delta-E= -0.000000003100 Rises=F Damp=F - DIIS: error= 1.14D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711728654880 IErMin= 3 ErrMin= 1.14D-05 - ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.34D-08 BMatP= 4.30D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.392D-01 0.590D+00 0.449D+00 - Coeff: -0.392D-01 0.590D+00 0.449D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.74D-07 MaxDP=1.32D-05 DE=-3.10D-09 OVMax= 3.10D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711728667415 Delta-E= -0.000000012535 Rises=F Damp=F - DIIS: error= 3.44D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711728667415 IErMin= 4 ErrMin= 3.44D-06 - ErrMax= 3.44D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.22D-09 BMatP= 4.30D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.140D-01 0.933D-01 0.652D-01 0.856D+00 - Coeff: -0.140D-01 0.933D-01 0.652D-01 0.856D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.41D-07 MaxDP=5.44D-06 DE=-1.25D-08 OVMax= 3.29D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711728669281 Delta-E= -0.000000001866 Rises=F Damp=F - DIIS: error= 2.06D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711728669281 IErMin= 5 ErrMin= 2.06D-06 - ErrMax= 2.06D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.73D-09 BMatP= 2.22D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.149D-01-0.256D+00-0.269D+00 0.364D+00 0.115D+01 - Coeff: 0.149D-01-0.256D+00-0.269D+00 0.364D+00 0.115D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.08D-07 MaxDP=6.51D-06 DE=-1.87D-09 OVMax= 5.49D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711728671225 Delta-E= -0.000000001944 Rises=F Damp=F - DIIS: error= 1.23D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711728671225 IErMin= 6 ErrMin= 1.23D-06 - ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.70D-10 BMatP= 1.73D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.861D-03 0.420D-01 0.244D-01-0.195D+00-0.324D+00 0.145D+01 - Coeff: -0.861D-03 0.420D-01 0.244D-01-0.195D+00-0.324D+00 0.145D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.53D-07 MaxDP=5.56D-06 DE=-1.94D-09 OVMax= 4.92D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711728672061 Delta-E= -0.000000000836 Rises=F Damp=F - DIIS: error= 1.01D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711728672061 IErMin= 7 ErrMin= 1.01D-06 - ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-10 BMatP= 2.70D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.309D-02 0.435D-01 0.527D-01-0.307D-01-0.166D+00-0.374D+00 - Coeff-Com: 0.148D+01 - Coeff: -0.309D-02 0.435D-01 0.527D-01-0.307D-01-0.166D+00-0.374D+00 - Coeff: 0.148D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.21D-07 MaxDP=4.94D-06 DE=-8.36D-10 OVMax= 4.15D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711728672553 Delta-E= -0.000000000491 Rises=F Damp=F - DIIS: error= 7.67D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711728672553 IErMin= 8 ErrMin= 7.67D-07 - ErrMax= 7.67D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.32D-11 BMatP= 1.18D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.170D-02-0.571D-01-0.368D-01 0.181D+00 0.389D+00-0.114D+01 - Coeff-Com: -0.749D+00 0.241D+01 - Coeff: 0.170D-02-0.571D-01-0.368D-01 0.181D+00 0.389D+00-0.114D+01 - Coeff: -0.749D+00 0.241D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.15D-07 MaxDP=8.98D-06 DE=-4.91D-10 OVMax= 7.43D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711728673107 Delta-E= -0.000000000554 Rises=F Damp=F - DIIS: error= 3.38D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711728673107 IErMin= 9 ErrMin= 3.38D-07 - ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.06D-11 BMatP= 7.32D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.171D-02-0.314D-01-0.270D-01 0.457D-01 0.162D+00-0.107D+00 - Coeff-Com: -0.754D+00 0.483D+00 0.123D+01 - Coeff: 0.171D-02-0.314D-01-0.270D-01 0.457D-01 0.162D+00-0.107D+00 - Coeff: -0.754D+00 0.483D+00 0.123D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.20D-07 MaxDP=4.98D-06 DE=-5.54D-10 OVMax= 4.14D-05 - - Cycle 22 Pass 1 IDiag 1: - E= -230.711728673236 Delta-E= -0.000000000129 Rises=F Damp=F - DIIS: error= 1.04D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711728673236 IErMin=10 ErrMin= 1.04D-07 - ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.05D-12 BMatP= 2.06D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.280D-03 0.133D-01 0.871D-02-0.614D-01-0.995D-01 0.406D+00 - Coeff-Com: 0.531D-01-0.744D+00 0.361D+00 0.106D+01 - Coeff: -0.280D-03 0.133D-01 0.871D-02-0.614D-01-0.995D-01 0.406D+00 - Coeff: 0.531D-01-0.744D+00 0.361D+00 0.106D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.70D-08 MaxDP=1.95D-06 DE=-1.29D-10 OVMax= 1.61D-05 - - Cycle 23 Pass 1 IDiag 1: - E= -230.711728673255 Delta-E= -0.000000000019 Rises=F Damp=F - DIIS: error= 2.32D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711728673255 IErMin=11 ErrMin= 2.32D-08 - ErrMax= 2.32D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.09D-13 BMatP= 5.05D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.251D-03 0.544D-02 0.497D-02-0.137D-01-0.287D-01 0.569D-01 - Coeff-Com: 0.779D-01-0.105D+00-0.139D+00 0.790D-01 0.106D+01 - Coeff: -0.251D-03 0.544D-02 0.497D-02-0.137D-01-0.287D-01 0.569D-01 - Coeff: 0.779D-01-0.105D+00-0.139D+00 0.790D-01 0.106D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.14D-09 MaxDP=3.79D-07 DE=-1.90D-11 OVMax= 3.04D-06 - - SCF Done: E(UM062X) = -230.711728673 A.U. after 23 cycles - NFock= 23 Conv=0.91D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294994204342D+02 PE=-7.822044472136D+02 EE= 2.014530385444D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 13:59:56 2019, MaxMem= 671088640 cpu: 711.5 elap: 52.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 9.14D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670710844 working-precision words and 3257 shell-pairs - IPart= 0 NShTot= 3257 NBatch= 62 AvBLen= 52.5 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461786 working-precision words and 3379 shell-pairs - PRISM was handed 33461786 working-precision words and 3379 shell-pairs - PRISM was handed 33461786 working-precision words and 3379 shell-pairs - PRISM was handed 33461786 working-precision words and 3379 shell-pairs - PRISM was handed 33461786 working-precision words and 3379 shell-pairs - PRISM was handed 33461786 working-precision words and 3379 shell-pairs - PRISM was handed 33461786 working-precision words and 3379 shell-pairs - PRISM was handed 33461786 working-precision words and 3379 shell-pairs - PRISM was handed 33461786 working-precision words and 3379 shell-pairs - PRISM was handed 33461786 working-precision words and 3379 shell-pairs - PRISM was handed 33461786 working-precision words and 3379 shell-pairs - PRISM was handed 33461786 working-precision words and 3379 shell-pairs - PRISM was handed 33461786 working-precision words and 3379 shell-pairs - PRISM was handed 33461786 working-precision words and 3379 shell-pairs - PRISM was handed 33461786 working-precision words and 3379 shell-pairs - PRISM was handed 33461786 working-precision words and 3379 shell-pairs - PRISM was handed 33461786 working-precision words and 3379 shell-pairs - PRISM was handed 33461786 working-precision words and 3379 shell-pairs - PRISM was handed 33461786 working-precision words and 3379 shell-pairs - PRISM was handed 33461786 working-precision words and 3379 shell-pairs - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 7 NShTot= 170 NBatch= 29 AvBLen= 5.9 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 2 NShTot= 193 NBatch= 50 AvBLen= 3.9 - IPart= 0 NShTot= 209 NBatch= 62 AvBLen= 3.4 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 15 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 12 NShTot= 159 NBatch= 24 AvBLen= 6.6 - IPart= 11 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 4 NShTot= 180 NBatch= 37 AvBLen= 4.9 - IPart= 10 NShTot= 165 NBatch= 25 AvBLen= 6.6 - IPart= 5 NShTot= 177 NBatch= 35 AvBLen= 5.1 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 3 NShTot= 189 NBatch= 46 AvBLen= 4.1 - IPart= 1 NShTot= 201 NBatch= 56 AvBLen= 3.6 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476164 working-precision words and 3117 shell-pairs - PRISM was handed 33476164 working-precision words and 3117 shell-pairs - PRISM was handed 33476164 working-precision words and 3117 shell-pairs - PRISM was handed 33476164 working-precision words and 3117 shell-pairs - PRISM was handed 33476164 working-precision words and 3117 shell-pairs - PRISM was handed 33476164 working-precision words and 3117 shell-pairs - PRISM was handed 33476164 working-precision words and 3117 shell-pairs - PRISM was handed 33476164 working-precision words and 3117 shell-pairs - PRISM was handed 33476164 working-precision words and 3117 shell-pairs - PRISM was handed 33476164 working-precision words and 3117 shell-pairs - PRISM was handed 33476164 working-precision words and 3117 shell-pairs - PRISM was handed 33476164 working-precision words and 3117 shell-pairs - PRISM was handed 33476164 working-precision words and 3117 shell-pairs - PRISM was handed 33476164 working-precision words and 3117 shell-pairs - PRISM was handed 33476164 working-precision words and 3117 shell-pairs - PRISM was handed 33476164 working-precision words and 3117 shell-pairs - PRISM was handed 33476164 working-precision words and 3117 shell-pairs - PRISM was handed 33476164 working-precision words and 3117 shell-pairs - PRISM was handed 33476164 working-precision words and 3117 shell-pairs - PRISM was handed 33476164 working-precision words and 3117 shell-pairs - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 14 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 2 NShTot= 1969 NBatch= 179 AvBLen= 11.0 - IPart= 13 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 7 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 6 NShTot= 1771 NBatch= 161 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 5 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 0 NShTot= 2101 NBatch= 191 AvBLen= 11.0 - IPart= 15 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 11 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 12 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 4 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 1 NShTot= 2013 NBatch= 183 AvBLen= 11.0 - IPart= 3 NShTot= 1903 NBatch= 173 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -5.623889469109D-01 Y= 5.397304744140D-01 Z= 5.119245578853D-01 - I= 1 X= 2.487330890261D+00 Y= 4.188508198726D+00 Z= 6.960834147339D+00 - I= 2 X= -6.004882039073D+00 Y= -5.965681756918D+00 Z= -8.808767061825D+00 - I= 3 X= 2.686895213696D+00 Y= 1.988615944917D+00 Z= -7.742412397353D-01 - I= 4 X= 2.230808531902D+00 Y= -2.445289192714D+00 Z= 7.949243607725D-01 - I= 5 X= 2.375882798993D+00 Y= 1.225246058411D+00 Z= 1.219380497160D+00 - I= 6 X= -1.506908028554D+00 Y= 2.325535757293D+00 Z= 9.241172423212D-02 - I= 7 X= 1.006534803600D+00 Y= 2.268155630095D-01 Z= -2.747040214904D+00 - I= 8 X= -5.211795711886D-01 Y= -2.698541189586D-01 Z= 2.828098276047D+00 - I= 9 X= 2.108507601213D+00 Y= -2.192248880933D+00 Z= -1.418557193478D-01 - I= 10 X= -3.038659941174D+00 Y= 2.331648770760D+00 Z= 1.875882043055D+00 - I= 11 X= -1.824330259675D+00 Y= -1.413296343592D+00 Z= -1.299626812793D+00 - Leave Link 701 at Thu May 23 13:59:56 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 13:59:56 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670733262 working-precision words and 3260 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5315430 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471901 working-precision words and 3260 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471901 working-precision words and 3260 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471901 working-precision words and 3260 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471901 working-precision words and 3260 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471901 working-precision words and 3260 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471901 working-precision words and 3260 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471901 working-precision words and 3260 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471901 working-precision words and 3260 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471901 working-precision words and 3260 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471901 working-precision words and 3260 shell-pairs - PrismC was handed 33471901 working-precision words and 3260 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471901 working-precision words and 3260 shell-pairs - PrismC was handed 33471901 working-precision words and 3260 shell-pairs - PrismC was handed 33471901 working-precision words and 3260 shell-pairs - PrismC was handed 33471901 working-precision words and 3260 shell-pairs - PrismC was handed 33471901 working-precision words and 3260 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471901 working-precision words and 3260 shell-pairs - PrismC was handed 33471901 working-precision words and 3260 shell-pairs - PrismC was handed 33471901 working-precision words and 3260 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471901 working-precision words and 3260 shell-pairs - IPart= 6 NShTot= 336695 NShNF= 336695 NShFF= 0 MinMC= 7 - NShCPU= 336695 NBCPU= 7635 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 212809 NShNF= 212809 NShFF= 0 MinMC= 7 - NShCPU= 212809 NBCPU= 4096 AvBCPU= 52.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 333451 NShNF= 333451 NShFF= 0 MinMC= 7 - NShCPU= 333451 NBCPU= 7138 AvBCPU= 46.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 182821 NShNF= 182821 NShFF= 0 MinMC= 7 - NShCPU= 182821 NBCPU= 4478 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 214270 NShNF= 214270 NShFF= 0 MinMC= 7 - NShCPU= 214270 NBCPU= 5053 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 182457 NShNF= 182457 NShFF= 0 MinMC= 7 - NShCPU= 182457 NBCPU= 4402 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 235974 NShNF= 235974 NShFF= 0 MinMC= 7 - NShCPU= 235974 NBCPU= 5017 AvBCPU= 47.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 161318 NShNF= 161318 NShFF= 0 MinMC= 7 - NShCPU= 161318 NBCPU= 3949 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 166981 NShNF= 166981 NShFF= 0 MinMC= 7 - NShCPU= 166981 NBCPU= 4357 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 270912 NShNF= 270912 NShFF= 0 MinMC= 7 - NShCPU= 270912 NBCPU= 6937 AvBCPU= 39.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 182769 NShNF= 182769 NShFF= 0 MinMC= 7 - NShCPU= 182769 NBCPU= 4200 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 195555 NShNF= 195555 NShFF= 0 MinMC= 7 - NShCPU= 195555 NBCPU= 4674 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 183025 NShNF= 183025 NShFF= 0 MinMC= 7 - NShCPU= 183025 NBCPU= 4732 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 178536 NShNF= 178536 NShFF= 0 MinMC= 7 - NShCPU= 178536 NBCPU= 3970 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 208071 NShNF= 208071 NShFF= 0 MinMC= 7 - NShCPU= 208071 NBCPU= 4878 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 232955 NShNF= 232955 NShFF= 0 MinMC= 7 - NShCPU= 232955 NBCPU= 4746 AvBCPU= 49.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 170336 NShNF= 170336 NShFF= 0 MinMC= 7 - NShCPU= 170336 NBCPU= 4594 AvBCPU= 37.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 164090 NShNF= 164090 NShFF= 0 MinMC= 7 - NShCPU= 164090 NBCPU= 4318 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 191141 NShNF= 191141 NShFF= 0 MinMC= 7 - NShCPU= 191141 NBCPU= 4456 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 196278 NShNF= 196278 NShFF= 0 MinMC= 7 - NShCPU= 196278 NBCPU= 4629 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5723137 LenVP= 33471902 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 8 10391 of 11456 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11393 of 12936 points in 11 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 13930 of 15656 points in 14 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 11134 of 12262 points in 11 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9272 of 10100 points in 11 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10520 of 11694 points in 11 batches and 91 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 12685 of 13570 points in 12 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10142 of 10838 points in 10 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10108 of 10662 points in 11 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 11699 of 13338 points in 13 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 11586 of 13036 points in 13 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10605 of 11638 points in 12 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11271 of 11948 points in 9 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9943 of 10704 points in 10 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11392 of 12320 points in 11 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 13613 of 14560 points in 11 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 8946 of 9496 points in 10 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11361 of 12880 points in 12 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 13408 of 15072 points in 14 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11940 of 13190 points in 13 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -5.623889469109D-01 Y= 5.397304744140D-01 Z= 5.119245578853D-01 - I= 1 X= -4.726823183909D-04 Y= -3.119445502495D-04 Z= -6.258315127106D-04 - I= 2 X= 2.771915407482D-04 Y= -2.825197787582D-04 Z= -7.127064487733D-05 - I= 3 X= 6.497372616243D-05 Y= 1.298806543970D-04 Z= 1.781405671059D-04 - I= 4 X= -1.489575644378D-04 Y= 1.655171829924D-04 Z= -2.887276747239D-04 - I= 5 X= 3.571871787900D-05 Y= -9.758020315975D-05 Z= -2.162491903257D-05 - I= 6 X= 6.291745195885D-05 Y= -7.697006798146D-05 Z= -2.346773563495D-05 - I= 7 X= 1.444602944578D-05 Y= -1.830404267189D-05 Z= -7.007782118151D-06 - I= 8 X= -4.797944133883D-05 Y= 3.594703941323D-05 Z= 1.231397062820D-04 - I= 9 X= 2.048679594457D-05 Y= 4.811288630968D-05 Z= 5.397125802470D-05 - I= 10 X= 3.838417409527D-04 Y= 3.234851346101D-04 Z= 5.990365166297D-04 - I= 11 X= -1.899566788537D-04 Y= 8.437574500775D-05 Z= 8.364222102086D-05 - Leave Link 703 at Thu May 23 14:00:01 2019, MaxMem= 671088640 cpu: 92.6 elap: 4.6 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-5.62388947D-01 5.39730474D-01 5.11924558D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000472682 -0.000311945 -0.000625832 - 2 8 0.000277192 -0.000282520 -0.000071271 - 3 6 0.000064974 0.000129881 0.000178141 - 4 6 -0.000148958 0.000165517 -0.000288728 - 5 1 0.000035719 -0.000097580 -0.000021625 - 6 1 0.000062917 -0.000076970 -0.000023468 - 7 1 0.000014446 -0.000018304 -0.000007008 - 8 1 -0.000047979 0.000035947 0.000123140 - 9 1 0.000020487 0.000048113 0.000053971 - 10 1 0.000383842 0.000323485 0.000599037 - 11 1 -0.000189957 0.000084376 0.000083642 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000625832 RMS 0.000231440 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000518980 -0.000629936 -0.000215044 - 2 8 0.000235482 -0.000089727 -0.000313416 - 3 6 0.000084348 0.000182592 0.000111222 - 4 6 -0.000129150 -0.000277767 0.000197771 - 5 1 0.000021909 -0.000026802 -0.000100334 - 6 1 0.000051615 -0.000028239 -0.000083499 - 7 1 0.000011744 -0.000008130 -0.000019719 - 8 1 -0.000041000 0.000125599 0.000036077 - 9 1 0.000027533 0.000055707 0.000042263 - 10 1 0.000432156 0.000605483 0.000239693 - 11 1 -0.000175657 0.000091221 0.000104986 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000629936 RMS 0.000231440 - Final forces over variables, Energy=-2.30711729D+02: - 2.38239078D-04 3.98701165D-06 3.09162577D-05 6.94313371D-06 - -1.12448517D-06-2.85499648D-05 2.21205909D-07 2.40069284D-05 - 4.02328180D-07 4.18875122D-05 3.35862483D-04-3.26836739D-04 - -3.97371484D-05 4.57306452D-08 1.77115468D-05-2.13464851D-05 - -4.23940052D-06 5.69305514D-06 2.32505607D-06 1.52208623D-05 - -3.01512322D-05 4.03846613D-05-6.10755959D-06-2.31404091D-05 - 2.46712311D-06 1.38375162D-04-1.55762435D-05-5.06608242D-05 - -1.40441776D-05-1.20624252D-05 5.67829572D-06-4.42402740D-06 - -1.86838625D-05-9.43141612D-07-1.10454647D-05-1.92895640D-05 - -1.54884314D-06-1.16511663D-05-2.17371822D-05 6.43626113D-06 - -1.13488998D-05 - Leave Link 716 at Thu May 23 14:00:01 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000495995 RMS 0.000160492 - Search for a saddle point. - Step number 28 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 27 28 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00056 -0.00015 0.00106 0.00193 0.00222 - Eigenvalues --- 0.00351 0.01998 0.03561 0.04468 0.04523 - Eigenvalues --- 0.04559 0.09050 0.10977 0.11513 0.11916 - Eigenvalues --- 0.12501 0.16178 0.16953 0.29831 0.33718 - Eigenvalues --- 0.33918 0.34283 0.34899 0.35147 0.36587 - Eigenvalues --- 0.48423 0.52561 - Eigenvectors required to have negative eigenvalues: - D1 D2 A3 R3 D3 - 1 0.71468 -0.47117 0.43746 -0.23559 0.11614 - A16 A2 D14 D13 D15 - 1 0.06264 0.03485 -0.02274 -0.02214 -0.01971 - Eigenvalue 2 is -1.48D-04 should be greater than 0.000000 Eigenvector: - D3 D2 D1 R3 D15 - 1 0.78586 0.57413 0.21891 -0.04362 -0.02218 - A16 A2 A3 D14 D13 - 1 0.02159 0.02141 0.02016 -0.01912 -0.01909 - RFO step: Lambda0=1.315801791D-05 Lambda=-3.09571530D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.07842641 RMS(Int)= 0.12676597 - Iteration 2 RMS(Cart)= 0.04410767 RMS(Int)= 0.07773378 - Iteration 3 RMS(Cart)= 0.04541559 RMS(Int)= 0.02996376 - Iteration 4 RMS(Cart)= 0.02766791 RMS(Int)= 0.00357242 - Iteration 5 RMS(Cart)= 0.00315009 RMS(Int)= 0.00228271 - Iteration 6 RMS(Cart)= 0.00002680 RMS(Int)= 0.00228256 - Iteration 7 RMS(Cart)= 0.00000015 RMS(Int)= 0.00228256 - ITry= 1 IFail=0 DXMaxC= 7.06D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47175 -0.00012 0.00000 -0.00020 -0.00020 2.47156 - R2 1.83784 -0.00006 0.00000 -0.00012 -0.00012 1.83772 - R3 5.04259 0.00032 0.00000 0.21994 0.21994 5.26254 - R4 2.87894 0.00005 0.00000 0.00091 0.00091 2.87986 - R5 2.05968 0.00002 0.00000 0.00013 0.00013 2.05981 - R6 2.05887 0.00010 0.00000 0.00013 0.00013 2.05900 - R7 2.05946 -0.00001 0.00000 -0.00019 -0.00019 2.05927 - R8 2.05985 -0.00013 0.00000 -0.00143 -0.00143 2.05841 - R9 2.05963 0.00002 0.00000 0.00009 0.00009 2.05972 - R10 2.05801 -0.00007 0.00000 0.00026 0.00026 2.05827 - A1 1.85091 -0.00046 0.00000 0.00264 -0.00747 1.84344 - A2 1.29470 0.00046 0.00000 -0.02288 -0.03310 1.26160 - A3 3.05779 0.00009 0.00000 -0.07465 -0.07244 2.98535 - A4 1.94433 0.00010 0.00000 0.00109 0.00109 1.94542 - A5 1.93530 -0.00002 0.00000 -0.00146 -0.00146 1.93384 - A6 1.94093 0.00002 0.00000 0.00007 0.00007 1.94100 - A7 1.88302 -0.00007 0.00000 -0.00083 -0.00083 1.88220 - A8 1.87874 -0.00002 0.00000 0.00073 0.00073 1.87948 - A9 1.87875 -0.00001 0.00000 0.00041 0.00041 1.87916 - A10 1.93817 0.00008 0.00000 0.00126 0.00127 1.93944 - A11 1.94057 0.00019 0.00000 0.00125 0.00123 1.94180 - A12 1.93820 -0.00050 0.00000 -0.00849 -0.00850 1.92970 - A13 1.88099 -0.00005 0.00000 0.00125 0.00125 1.88224 - A14 1.87510 0.00017 0.00000 0.00675 0.00676 1.88186 - A15 1.88824 0.00012 0.00000 -0.00164 -0.00165 1.88658 - A16 1.86817 0.00004 0.00000 -0.07323 -0.07323 1.79494 - D1 1.60677 0.00007 0.00000 -0.29578 -0.29436 1.31241 - D2 2.98442 -0.00016 0.00000 -0.51832 -0.51846 2.46596 - D3 -1.66808 -0.00015 0.00000 -0.79129 -0.79115 -2.45923 - D4 1.04737 0.00002 0.00000 0.00758 0.00758 1.05495 - D5 -1.04696 -0.00010 0.00000 0.00432 0.00432 -1.04264 - D6 3.13271 -0.00004 0.00000 0.01130 0.01130 -3.13918 - D7 -1.05011 0.00006 0.00000 0.00888 0.00888 -1.04123 - D8 3.13874 -0.00006 0.00000 0.00562 0.00562 -3.13882 - D9 1.03522 -0.00001 0.00000 0.01261 0.01260 1.04782 - D10 -3.13994 0.00007 0.00000 0.00929 0.00929 -3.13065 - D11 1.04892 -0.00004 0.00000 0.00603 0.00603 1.05495 - D12 -1.05460 0.00001 0.00000 0.01302 0.01301 -1.04159 - D13 -1.25205 0.00013 0.00000 0.03186 0.03187 -1.22018 - D14 0.87059 0.00004 0.00000 0.03262 0.03261 0.90320 - D15 2.89693 0.00012 0.00000 0.03676 0.03675 2.93368 - Item Value Threshold Converged? - Maximum Force 0.000496 0.000450 NO - RMS Force 0.000160 0.000300 YES - Maximum Displacement 0.705764 0.001800 NO - RMS Displacement 0.182471 0.001200 NO - Predicted change in Energy=-2.870749D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:00:01 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.361534 -0.673964 -0.512969 - 2 8 0 1.574856 0.602172 -0.321793 - 3 6 0 -1.949305 0.215858 -0.350703 - 4 6 0 -1.445128 -0.295485 0.993459 - 5 1 0 -2.849505 -0.311737 -0.665968 - 6 1 0 -1.194300 0.079664 -1.124392 - 7 1 0 -2.187354 1.278241 -0.304264 - 8 1 0 -1.197211 -1.354936 0.942458 - 9 1 0 -2.196066 -0.165323 1.772661 - 10 1 0 2.123485 -0.992820 -1.026267 - 11 1 0 -0.547625 0.242757 1.295326 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.307891 0.000000 - 3 C 3.432166 3.545389 0.000000 - 4 C 3.207790 3.414085 1.523954 0.000000 - 5 H 4.229357 4.530856 1.090004 2.173990 0.000000 - 6 H 2.733876 2.930086 1.089576 2.165397 1.761548 - 7 H 4.055770 3.822512 1.089716 2.170621 1.759916 - 8 H 3.021450 3.621181 2.169171 1.089266 2.530884 - 9 H 4.259030 4.381283 2.171374 1.089957 2.528899 - 10 H 0.972478 1.827916 4.301733 4.159395 5.032327 - 11 H 2.784815 2.692430 2.162138 1.089192 3.074539 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759362 0.000000 - 8 H 2.515940 3.077063 0.000000 - 9 H 3.075138 2.529342 1.761286 0.000000 - 10 H 3.488201 4.925682 3.877373 5.213183 0.000000 - 11 H 2.509945 2.513887 1.760426 1.764012 3.748503 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 8.48D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.579079 -0.208498 0.547770 - 2 8 0 -1.717181 0.270986 -0.661197 - 3 6 0 1.703745 0.713898 0.157873 - 4 6 0 1.499163 -0.761220 -0.165560 - 5 1 0 2.500091 0.855303 0.888588 - 6 1 0 0.793271 1.150044 0.567740 - 7 1 0 1.968992 1.280112 -0.734610 - 8 1 0 1.223348 -1.323844 0.725440 - 9 1 0 2.406765 -1.205854 -0.573688 - 10 1 0 -2.442540 -0.086336 0.978148 - 11 1 0 0.702706 -0.885396 -0.898073 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8378170 2.6692404 2.5837060 - Leave Link 202 at Thu May 23 14:00:01 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.7813688500 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:00:01 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.06D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:00:02 2019, MaxMem= 671088640 cpu: 5.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:00:02 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.940880 -0.337807 0.013896 -0.020960 Ang= -39.60 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652840979851 - Leave Link 401 at Thu May 23 14:00:02 2019, MaxMem= 671088640 cpu: 12.8 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.608651743636 - DIIS: error= 1.62D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.608651743636 IErMin= 1 ErrMin= 1.62D-02 - ErrMax= 1.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-01 BMatP= 2.13D-01 - IDIUse=3 WtCom= 8.38D-01 WtEn= 1.62D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.86D-03 MaxDP=5.36D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.546176348744 Delta-E= 0.062475394892 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.77D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.608651743636 IErMin= 1 ErrMin= 1.62D-02 - ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.72D-01 BMatP= 2.13D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.792D+00 0.208D+00 - Coeff: 0.792D+00 0.208D+00 - Gap= 0.468 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=1.08D-03 MaxDP=3.92D-02 DE= 6.25D-02 OVMax= 1.45D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.700746352213 Delta-E= -0.154570003469 Rises=F Damp=F - DIIS: error= 7.90D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.700746352213 IErMin= 3 ErrMin= 7.90D-03 - ErrMax= 7.90D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.23D-02 BMatP= 2.13D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.980D-01 0.155D+00 0.943D+00 - Coeff: -0.980D-01 0.155D+00 0.943D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=3.64D-04 MaxDP=9.73D-03 DE=-1.55D-01 OVMax= 5.34D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711309663559 Delta-E= -0.010563311347 Rises=F Damp=F - DIIS: error= 1.86D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711309663559 IErMin= 4 ErrMin= 1.86D-03 - ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.13D-03 BMatP= 3.23D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.422D-01 0.165D-01 0.223D+00 0.803D+00 - Coeff: -0.422D-01 0.165D-01 0.223D+00 0.803D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=8.06D-05 MaxDP=3.64D-03 DE=-1.06D-02 OVMax= 1.47D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711788293973 Delta-E= -0.000478630414 Rises=F Damp=F - DIIS: error= 1.49D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711788293973 IErMin= 5 ErrMin= 1.49D-03 - ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.16D-04 BMatP= 2.13D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.143D-01-0.568D-02 0.236D-01 0.419D+00 0.577D+00 - Coeff: -0.143D-01-0.568D-02 0.236D-01 0.419D+00 0.577D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.18D-05 MaxDP=1.64D-03 DE=-4.79D-04 OVMax= 6.50D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711976662395 Delta-E= -0.000188368422 Rises=F Damp=F - DIIS: error= 6.05D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711976662395 IErMin= 6 ErrMin= 6.05D-04 - ErrMax= 6.05D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-04 BMatP= 9.16D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.332D-02-0.469D-02-0.428D-01-0.290D-01 0.217D+00 0.856D+00 - Coeff: 0.332D-02-0.469D-02-0.428D-01-0.290D-01 0.217D+00 0.856D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.68D-05 MaxDP=1.40D-03 DE=-1.88D-04 OVMax= 5.53D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.712035775605 Delta-E= -0.000059113210 Rises=F Damp=F - DIIS: error= 2.02D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712035775605 IErMin= 7 ErrMin= 2.02D-04 - ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.14D-05 BMatP= 1.10D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.306D-02 0.106D-02-0.112D-01-0.854D-01-0.963D-01 0.197D+00 - Coeff-Com: 0.992D+00 - Coeff: 0.306D-02 0.106D-02-0.112D-01-0.854D-01-0.963D-01 0.197D+00 - Coeff: 0.992D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.84D-05 MaxDP=6.24D-04 DE=-5.91D-05 OVMax= 4.23D-03 - - Cycle 8 Pass 0 IDiag 1: - E= -230.712055493860 Delta-E= -0.000019718255 Rises=F Damp=F - DIIS: error= 1.24D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712055493860 IErMin= 8 ErrMin= 1.24D-04 - ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.83D-06 BMatP= 2.14D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.340D-03 0.659D-03 0.521D-02-0.725D-02-0.752D-01-0.109D+00 - Coeff-Com: 0.184D+00 0.100D+01 - Coeff: 0.340D-03 0.659D-03 0.521D-02-0.725D-02-0.752D-01-0.109D+00 - Coeff: 0.184D+00 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.21D-05 MaxDP=5.42D-04 DE=-1.97D-05 OVMax= 3.62D-03 - - Cycle 9 Pass 0 IDiag 1: - E= -230.712063329992 Delta-E= -0.000007836132 Rises=F Damp=F - DIIS: error= 1.10D-04 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712063329992 IErMin= 9 ErrMin= 1.10D-04 - ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-06 BMatP= 4.83D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.604D-03-0.138D-03 0.256D-02 0.191D-01 0.122D-01-0.439D-01 - Coeff-Com: -0.202D+00 0.153D-01 0.120D+01 - Coeff: -0.604D-03-0.138D-03 0.256D-02 0.191D-01 0.122D-01-0.439D-01 - Coeff: -0.202D+00 0.153D-01 0.120D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.08D-05 MaxDP=5.46D-04 DE=-7.84D-06 OVMax= 3.65D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.712068566457 Delta-E= -0.000005236464 Rises=F Damp=F - DIIS: error= 9.69D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712068566457 IErMin=10 ErrMin= 9.69D-05 - ErrMax= 9.69D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-06 BMatP= 1.74D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.761D-03-0.136D-03-0.621D-02-0.245D-01 0.151D-01 0.117D+00 - Coeff-Com: 0.218D+00-0.448D+00-0.194D+01 0.307D+01 - Coeff: 0.761D-03-0.136D-03-0.621D-02-0.245D-01 0.151D-01 0.117D+00 - Coeff: 0.218D+00-0.448D+00-0.194D+01 0.307D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.20D-05 MaxDP=1.15D-03 DE=-5.24D-06 OVMax= 7.66D-03 - - Cycle 11 Pass 0 IDiag 1: - E= -230.712076015678 Delta-E= -0.000007449222 Rises=F Damp=F - DIIS: error= 5.40D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712076015678 IErMin=11 ErrMin= 5.40D-05 - ErrMax= 5.40D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.30D-07 BMatP= 1.03D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.845D-04 0.147D-03 0.199D-03-0.411D-02-0.108D-01-0.125D-01 - Coeff-Com: 0.547D-01 0.124D+00-0.137D+00-0.899D+00 0.188D+01 - Coeff: 0.845D-04 0.147D-03 0.199D-03-0.411D-02-0.108D-01-0.125D-01 - Coeff: 0.547D-01 0.124D+00-0.137D+00-0.899D+00 0.188D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.88D-05 MaxDP=9.66D-04 DE=-7.45D-06 OVMax= 6.55D-03 - - Cycle 12 Pass 0 IDiag 1: - E= -230.712078897995 Delta-E= -0.000002882317 Rises=F Damp=F - DIIS: error= 1.59D-05 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.712078897995 IErMin=12 ErrMin= 1.59D-05 - ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.29D-08 BMatP= 3.30D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.188D-03 0.285D-04 0.178D-02 0.610D-02-0.126D-02-0.368D-01 - Coeff-Com: -0.552D-01 0.126D+00 0.530D+00-0.882D+00 0.126D+00 0.119D+01 - Coeff: -0.188D-03 0.285D-04 0.178D-02 0.610D-02-0.126D-02-0.368D-01 - Coeff: -0.552D-01 0.126D+00 0.530D+00-0.882D+00 0.126D+00 0.119D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.46D-06 MaxDP=2.71D-04 DE=-2.88D-06 OVMax= 1.89D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 13 Pass 1 IDiag 1: - E= -230.712041501252 Delta-E= 0.000037396743 Rises=F Damp=F - DIIS: error= 1.79D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712041501252 IErMin= 1 ErrMin= 1.79D-05 - ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.65D-07 BMatP= 5.65D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.46D-06 MaxDP=2.71D-04 DE= 3.74D-05 OVMax= 1.06D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712041612569 Delta-E= -0.000000111317 Rises=F Damp=F - DIIS: error= 4.55D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712041612569 IErMin= 2 ErrMin= 4.55D-06 - ErrMax= 4.55D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-08 BMatP= 5.65D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.459D-01 0.105D+01 - Coeff: -0.459D-01 0.105D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.40D-07 MaxDP=1.42D-05 DE=-1.11D-07 OVMax= 8.75D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712041620234 Delta-E= -0.000000007664 Rises=F Damp=F - DIIS: error= 3.46D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712041620234 IErMin= 3 ErrMin= 3.46D-06 - ErrMax= 3.46D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.07D-09 BMatP= 1.14D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.327D-01 0.403D+00 0.630D+00 - Coeff: -0.327D-01 0.403D+00 0.630D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.70D-07 MaxDP=6.50D-06 DE=-7.66D-09 OVMax= 4.72D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.712041623466 Delta-E= -0.000000003232 Rises=F Damp=F - DIIS: error= 3.20D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712041623466 IErMin= 4 ErrMin= 3.20D-06 - ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.89D-09 BMatP= 6.07D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.303D-02-0.134D+00 0.148D+00 0.983D+00 - Coeff: 0.303D-02-0.134D+00 0.148D+00 0.983D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.33D-07 MaxDP=1.04D-05 DE=-3.23D-09 OVMax= 7.66D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.712041626926 Delta-E= -0.000000003460 Rises=F Damp=F - DIIS: error= 2.82D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712041626926 IErMin= 5 ErrMin= 2.82D-06 - ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-09 BMatP= 1.89D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.133D-01-0.220D+00-0.170D+00 0.599D+00 0.777D+00 - Coeff: 0.133D-01-0.220D+00-0.170D+00 0.599D+00 0.777D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.20D-07 MaxDP=1.02D-05 DE=-3.46D-09 OVMax= 7.39D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.712041629688 Delta-E= -0.000000002762 Rises=F Damp=F - DIIS: error= 2.42D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712041629688 IErMin= 6 ErrMin= 2.42D-06 - ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.12D-10 BMatP= 1.53D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.396D-03 0.653D-01-0.216D+00-0.695D+00 0.659D-01 0.178D+01 - Coeff: 0.396D-03 0.653D-01-0.216D+00-0.695D+00 0.659D-01 0.178D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.62D-07 MaxDP=2.22D-05 DE=-2.76D-09 OVMax= 1.59D-04 - - Cycle 19 Pass 1 IDiag 1: - E= -230.712041633867 Delta-E= -0.000000004179 Rises=F Damp=F - DIIS: error= 1.55D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712041633867 IErMin= 7 ErrMin= 1.55D-06 - ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.92D-10 BMatP= 7.12D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.711D-02 0.100D+00 0.156D+00-0.237D+00-0.299D+00-0.470D+00 - Coeff-Com: 0.176D+01 - Coeff: -0.711D-02 0.100D+00 0.156D+00-0.237D+00-0.299D+00-0.470D+00 - Coeff: 0.176D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.00D-07 MaxDP=1.99D-05 DE=-4.18D-09 OVMax= 1.39D-04 - - Cycle 20 Pass 1 IDiag 1: - E= -230.712041635942 Delta-E= -0.000000002075 Rises=F Damp=F - DIIS: error= 7.58D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712041635942 IErMin= 8 ErrMin= 7.58D-07 - ErrMax= 7.58D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.13D-10 BMatP= 2.92D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.337D-02-0.878D-01 0.633D-01 0.393D+00 0.363D+00-0.897D+00 - Coeff-Com: -0.937D+00 0.210D+01 - Coeff: 0.337D-02-0.878D-01 0.633D-01 0.393D+00 0.363D+00-0.897D+00 - Coeff: -0.937D+00 0.210D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.08D-07 MaxDP=1.59D-05 DE=-2.08D-09 OVMax= 1.07D-04 - - Cycle 21 Pass 1 IDiag 1: - E= -230.712041636612 Delta-E= -0.000000000670 Rises=F Damp=F - DIIS: error= 1.40D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712041636612 IErMin= 9 ErrMin= 1.40D-07 - ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-11 BMatP= 1.13D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.183D-02-0.337D-01-0.110D-01 0.101D+00 0.163D+00-0.141D+00 - Coeff-Com: -0.461D+00 0.435D+00 0.946D+00 - Coeff: 0.183D-02-0.337D-01-0.110D-01 0.101D+00 0.163D+00-0.141D+00 - Coeff: -0.461D+00 0.435D+00 0.946D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.55D-08 MaxDP=2.91D-06 DE=-6.70D-10 OVMax= 1.90D-05 - - Cycle 22 Pass 1 IDiag 1: - E= -230.712041636637 Delta-E= -0.000000000026 Rises=F Damp=F - DIIS: error= 6.16D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712041636637 IErMin=10 ErrMin= 6.16D-08 - ErrMax= 6.16D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.83D-12 BMatP= 1.23D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.274D-03 0.103D-01-0.161D-01-0.670D-01-0.152D-01 0.146D+00 - Coeff-Com: 0.764D-01-0.346D+00 0.314D+00 0.898D+00 - Coeff: -0.274D-03 0.103D-01-0.161D-01-0.670D-01-0.152D-01 0.146D+00 - Coeff: 0.764D-01-0.346D+00 0.314D+00 0.898D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.40D-08 MaxDP=7.28D-07 DE=-2.58D-11 OVMax= 4.54D-06 - - Cycle 23 Pass 1 IDiag 1: - E= -230.712041636640 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 2.01D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712041636640 IErMin=11 ErrMin= 2.01D-08 - ErrMax= 2.01D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.35D-13 BMatP= 2.83D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.207D-03 0.374D-02 0.292D-02-0.146D-01-0.110D-01 0.826D-02 - Coeff-Com: 0.516D-01-0.409D-01-0.118D+00-0.361D-01 0.115D+01 - Coeff: -0.207D-03 0.374D-02 0.292D-02-0.146D-01-0.110D-01 0.826D-02 - Coeff: 0.516D-01-0.409D-01-0.118D+00-0.361D-01 0.115D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.55D-09 MaxDP=9.19D-08 DE=-2.84D-12 OVMax= 5.14D-07 - - SCF Done: E(UM062X) = -230.712041637 A.U. after 23 cycles - NFock= 23 Conv=0.25D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - = 0.000000000000E+00 - KE= 2.294993651177D+02 PE=-7.847016254497D+02 EE= 2.027088498454D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:00:55 2019, MaxMem= 671088640 cpu: 720.3 elap: 53.1 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 2.55D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709672 working-precision words and 3273 shell-pairs - IPart= 0 NShTot= 3273 NBatch= 63 AvBLen= 52.0 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461382 working-precision words and 3389 shell-pairs - PRISM was handed 33461382 working-precision words and 3389 shell-pairs - PRISM was handed 33461382 working-precision words and 3389 shell-pairs - PRISM was handed 33461382 working-precision words and 3389 shell-pairs - PRISM was handed 33461382 working-precision words and 3389 shell-pairs - PRISM was handed 33461382 working-precision words and 3389 shell-pairs - PRISM was handed 33461382 working-precision words and 3389 shell-pairs - PRISM was handed 33461382 working-precision words and 3389 shell-pairs - PRISM was handed 33461382 working-precision words and 3389 shell-pairs - PRISM was handed 33461382 working-precision words and 3389 shell-pairs - PRISM was handed 33461382 working-precision words and 3389 shell-pairs - PRISM was handed 33461382 working-precision words and 3389 shell-pairs - PRISM was handed 33461382 working-precision words and 3389 shell-pairs - PRISM was handed 33461382 working-precision words and 3389 shell-pairs - PRISM was handed 33461382 working-precision words and 3389 shell-pairs - PRISM was handed 33461382 working-precision words and 3389 shell-pairs - PRISM was handed 33461382 working-precision words and 3389 shell-pairs - PRISM was handed 33461382 working-precision words and 3389 shell-pairs - PRISM was handed 33461382 working-precision words and 3389 shell-pairs - PRISM was handed 33461382 working-precision words and 3389 shell-pairs - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 0 NShTot= 209 NBatch= 62 AvBLen= 3.4 - IPart= 5 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 2 NShTot= 194 NBatch= 50 AvBLen= 3.9 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 11 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 10 NShTot= 166 NBatch= 26 AvBLen= 6.4 - IPart= 13 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 7 NShTot= 170 NBatch= 28 AvBLen= 6.1 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 3 NShTot= 190 NBatch= 47 AvBLen= 4.0 - IPart= 14 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 1 NShTot= 201 NBatch= 56 AvBLen= 3.6 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 15 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 4 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 8 NShTot= 169 NBatch= 28 AvBLen= 6.0 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475490 working-precision words and 3146 shell-pairs - PRISM was handed 33475490 working-precision words and 3146 shell-pairs - PRISM was handed 33475490 working-precision words and 3146 shell-pairs - PRISM was handed 33475490 working-precision words and 3146 shell-pairs - PRISM was handed 33475490 working-precision words and 3146 shell-pairs - PRISM was handed 33475490 working-precision words and 3146 shell-pairs - PRISM was handed 33475490 working-precision words and 3146 shell-pairs - PRISM was handed 33475490 working-precision words and 3146 shell-pairs - PRISM was handed 33475490 working-precision words and 3146 shell-pairs - PRISM was handed 33475490 working-precision words and 3146 shell-pairs - PRISM was handed 33475490 working-precision words and 3146 shell-pairs - PRISM was handed 33475490 working-precision words and 3146 shell-pairs - PRISM was handed 33475490 working-precision words and 3146 shell-pairs - PRISM was handed 33475490 working-precision words and 3146 shell-pairs - PRISM was handed 33475490 working-precision words and 3146 shell-pairs - PRISM was handed 33475490 working-precision words and 3146 shell-pairs - PRISM was handed 33475490 working-precision words and 3146 shell-pairs - PRISM was handed 33475490 working-precision words and 3146 shell-pairs - PRISM was handed 33475490 working-precision words and 3146 shell-pairs - PRISM was handed 33475490 working-precision words and 3146 shell-pairs - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 17 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 3 NShTot= 1903 NBatch= 173 AvBLen= 11.0 - IPart= 4 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 0 NShTot= 2112 NBatch= 192 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -6.982251005193D-01 Y= -4.460104956240D-02 Z= 6.318421635933D-01 - I= 1 X= 7.134954045216D-01 Y= -4.178260744206D+00 Z= 8.178380494576D+00 - I= 2 X= -4.017541290744D+00 Y= 4.172927943935D+00 Z= -1.049657061663D+01 - I= 3 X= 2.714875115514D+00 Y= 2.243121722736D+00 Z= 5.497472684427D-01 - I= 4 X= 2.475481192586D+00 Y= -2.470175501797D+00 Z= -5.444367168240D-01 - I= 5 X= 2.212601010999D+00 Y= 7.185633628222D-01 Z= 1.864263281772D+00 - I= 6 X= -1.841572600411D+00 Y= 1.659760491408D+00 Z= 1.199482837459D+00 - I= 7 X= 9.300974698534D-01 Y= 1.797789271859D+00 Z= -2.164167898016D+00 - I= 8 X= -4.614040089895D-01 Y= -1.840229716077D+00 Z= 2.184773091687D+00 - I= 9 X= 2.440826145570D+00 Y= -1.472357449644D+00 Z= -1.108108134805D+00 - I= 10 X= -3.546216273530D+00 Y= 1.987538987984D-01 Z= 2.388696570843D+00 - I= 11 X= -1.620642165368D+00 Y= -8.298932798354D-01 Z= -2.052060178503D+00 - Leave Link 701 at Thu May 23 14:00:56 2019, MaxMem= 671088640 cpu: 8.6 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:00:56 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732129 working-precision words and 3275 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5364450 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471335 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471335 working-precision words and 3275 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471335 working-precision words and 3275 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471335 working-precision words and 3275 shell-pairs - PrismC was handed 33471335 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471335 working-precision words and 3275 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471335 working-precision words and 3275 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471335 working-precision words and 3275 shell-pairs - PrismC was handed 33471335 working-precision words and 3275 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471335 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471335 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471335 working-precision words and 3275 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471335 working-precision words and 3275 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471335 working-precision words and 3275 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471335 working-precision words and 3275 shell-pairs - PrismC was handed 33471335 working-precision words and 3275 shell-pairs - PrismC was handed 33471335 working-precision words and 3275 shell-pairs - PrismC was handed 33471335 working-precision words and 3275 shell-pairs - PrismC was handed 33471335 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471335 working-precision words and 3275 shell-pairs - IPart= 6 NShTot= 403745 NShNF= 403745 NShFF= 0 MinMC= 7 - NShCPU= 403745 NBCPU= 8592 AvBCPU= 47.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 200744 NShNF= 200744 NShFF= 0 MinMC= 7 - NShCPU= 200744 NBCPU= 4872 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 206356 NShNF= 206356 NShFF= 0 MinMC= 7 - NShCPU= 206356 NBCPU= 4959 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 210859 NShNF= 210859 NShFF= 0 MinMC= 7 - NShCPU= 210859 NBCPU= 5662 AvBCPU= 37.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 185182 NShNF= 185182 NShFF= 0 MinMC= 7 - NShCPU= 185182 NBCPU= 4452 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 189902 NShNF= 189902 NShFF= 0 MinMC= 7 - NShCPU= 189902 NBCPU= 4730 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 221277 NShNF= 221277 NShFF= 0 MinMC= 7 - NShCPU= 221277 NBCPU= 4919 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 200710 NShNF= 200710 NShFF= 0 MinMC= 7 - NShCPU= 200710 NBCPU= 5038 AvBCPU= 39.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 181391 NShNF= 181391 NShFF= 0 MinMC= 7 - NShCPU= 181391 NBCPU= 4444 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 212227 NShNF= 212227 NShFF= 0 MinMC= 7 - NShCPU= 212227 NBCPU= 4668 AvBCPU= 45.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 180507 NShNF= 180507 NShFF= 0 MinMC= 7 - NShCPU= 180507 NBCPU= 4240 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 222379 NShNF= 222379 NShFF= 0 MinMC= 7 - NShCPU= 222379 NBCPU= 5207 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 209702 NShNF= 209702 NShFF= 0 MinMC= 7 - NShCPU= 209702 NBCPU= 4968 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 225214 NShNF= 225214 NShFF= 0 MinMC= 7 - NShCPU= 225214 NBCPU= 6349 AvBCPU= 35.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 195822 NShNF= 195822 NShFF= 0 MinMC= 7 - NShCPU= 195822 NBCPU= 4284 AvBCPU= 45.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 195733 NShNF= 195733 NShFF= 0 MinMC= 7 - NShCPU= 195733 NBCPU= 4449 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 233418 NShNF= 233418 NShFF= 0 MinMC= 7 - NShCPU= 233418 NBCPU= 5055 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 193001 NShNF= 193001 NShFF= 0 MinMC= 7 - NShCPU= 193001 NBCPU= 4336 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 202993 NShNF= 202993 NShFF= 0 MinMC= 7 - NShCPU= 202993 NBCPU= 4700 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 212817 NShNF= 212817 NShFF= 0 MinMC= 7 - NShCPU= 212817 NBCPU= 4815 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5773313 LenVP= 33471336 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 6 15210 of 17460 points in 17 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9747 of 10732 points in 10 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11008 of 12418 points in 12 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11668 of 12410 points in 8 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10931 of 12060 points in 12 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10370 of 11336 points in 11 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 9441 of 10086 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10368 of 11638 points in 12 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10547 of 11364 points in 10 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11235 of 12376 points in 11 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11890 of 13260 points in 11 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 12167 of 13632 points in 13 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11210 of 12516 points in 12 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9993 of 10732 points in 10 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 11845 of 12938 points in 12 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 9368 of 10086 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10249 of 11034 points in 11 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 12265 of 13948 points in 13 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 12048 of 12692 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 13534 of 14638 points in 12 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -6.982251005193D-01 Y= -4.460104956240D-02 Z= 6.318421635933D-01 - I= 1 X= 3.474987867486D-04 Y= 1.630366031078D-04 Z= -6.194078610875D-04 - I= 2 X= -3.394131974357D-04 Y= -3.332117772894D-04 Z= 6.906951391912D-04 - I= 3 X= 1.453699069933D-04 Y= 1.258851383437D-04 Z= -2.300980855355D-04 - I= 4 X= -3.730790915779D-04 Y= -7.176073228923D-04 Z= 5.523402593037D-04 - I= 5 X= -4.240459515259D-05 Y= 7.301389145842D-05 Z= -3.371113294559D-05 - I= 6 X= -3.182440209981D-05 Y= -2.355501839846D-05 Z= 2.130402888247D-04 - I= 7 X= 8.791384205464D-05 Y= 3.719682791448D-05 Z= 1.177639790750D-05 - I= 8 X= 2.495073893046D-04 Y= 1.766424531908D-04 Z= -6.257667186071D-05 - I= 9 X= -2.822315851514D-05 Y= 1.239388558893D-06 Z= -2.139080501351D-05 - I= 10 X= -1.089292737220D-04 Y= 1.133057561032D-04 Z= -1.830733209149D-04 - I= 11 X= 9.358379339397D-05 Y= 3.840540598892D-04 Z= -3.175942077260D-04 - Leave Link 703 at Thu May 23 14:01:01 2019, MaxMem= 671088640 cpu: 100.0 elap: 5.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-6.98225101D-01-4.46010496D-02 6.31842164D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000347499 0.000163037 -0.000619408 - 2 8 -0.000339413 -0.000333212 0.000690695 - 3 6 0.000145370 0.000125885 -0.000230098 - 4 6 -0.000373079 -0.000717607 0.000552340 - 5 1 -0.000042405 0.000073014 -0.000033711 - 6 1 -0.000031824 -0.000023555 0.000213040 - 7 1 0.000087914 0.000037197 0.000011776 - 8 1 0.000249507 0.000176642 -0.000062577 - 9 1 -0.000028223 0.000001239 -0.000021391 - 10 1 -0.000108929 0.000113306 -0.000183073 - 11 1 0.000093584 0.000384054 -0.000317594 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000717607 RMS 0.000289298 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000283838 -0.000619074 -0.000259203 - 2 8 -0.000296422 0.000769472 0.000152766 - 3 6 0.000132869 -0.000264917 -0.000045708 - 4 6 -0.000415965 0.000856446 -0.000229569 - 5 1 -0.000032981 -0.000066340 0.000052696 - 6 1 -0.000006377 0.000193814 0.000096691 - 7 1 0.000093880 -0.000011606 0.000017407 - 8 1 0.000266030 -0.000151985 0.000059168 - 9 1 -0.000030188 -0.000018187 -0.000003678 - 10 1 -0.000110909 -0.000212902 0.000024323 - 11 1 0.000116226 -0.000474720 0.000135108 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000856446 RMS 0.000289298 - Final forces over variables, Energy=-2.30712042D+02: - -1.20283695D-04-5.66338491D-05 3.24797765D-04 4.83135515D-05 - 1.54890465D-05 1.00538097D-04-1.06739879D-05-1.32921962D-04 - 2.25016107D-05-7.12044486D-05-4.61491174D-04 4.60238095D-04 - 9.22772129D-05 9.86210731D-05-2.44015776D-05 1.55916965D-05 - -6.65953733D-05-2.00255201D-05-8.81738569D-06 8.17369547D-05 - 1.93318252D-04-4.95995032D-04-5.25394365D-05 1.67373847D-04 - 1.18615086D-04 4.42220522D-05 7.20173254D-05-1.56444432D-04 - -1.52582619D-04 2.18473416D-05-9.56641861D-05-4.08225134D-05 - 5.65980405D-05-6.09134873D-05-6.07181456D-06 7.36236532D-05 - -4.38878745D-05 1.09537982D-05 1.27850792D-04 3.60162926D-05 - 1.22111747D-04 - Leave Link 716 at Thu May 23 14:01:01 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000727318 RMS 0.000196758 - Search for a saddle point. - Step number 29 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 28 29 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00026 0.00004 0.00124 0.00196 0.00280 - Eigenvalues --- 0.00441 0.02004 0.03559 0.04468 0.04523 - Eigenvalues --- 0.04559 0.09038 0.11115 0.11506 0.11916 - Eigenvalues --- 0.12498 0.16173 0.16951 0.29830 0.33718 - Eigenvalues --- 0.33918 0.34283 0.34899 0.35147 0.36586 - Eigenvalues --- 0.48431 0.52567 - Eigenvectors required to have negative eigenvalues: - D2 D3 D1 R3 A3 - 1 -0.78638 -0.49747 0.31135 -0.15972 0.07491 - A2 A16 D15 D13 D14 - 1 0.05433 0.02636 0.02416 0.02065 0.02027 - RFO step: Lambda0=2.496930329D-04 Lambda=-7.86575600D-05. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.631 - Iteration 1 RMS(Cart)= 0.06625473 RMS(Int)= 0.03953520 - Iteration 2 RMS(Cart)= 0.05098315 RMS(Int)= 0.00512392 - Iteration 3 RMS(Cart)= 0.00329068 RMS(Int)= 0.00354080 - Iteration 4 RMS(Cart)= 0.00000937 RMS(Int)= 0.00354080 - Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00354080 - ITry= 1 IFail=0 DXMaxC= 3.79D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47156 0.00073 0.00000 0.00162 0.00162 2.47317 - R2 1.83772 -0.00003 0.00000 -0.00028 -0.00028 1.83744 - R3 5.26254 -0.00002 0.00000 0.24871 0.24871 5.51124 - R4 2.87986 -0.00022 0.00000 0.00031 0.00031 2.88016 - R5 2.05981 0.00004 0.00000 0.00007 0.00007 2.05988 - R6 2.05900 -0.00010 0.00000 -0.00044 -0.00044 2.05856 - R7 2.05927 -0.00003 0.00000 0.00000 0.00000 2.05927 - R8 2.05841 0.00021 0.00000 0.00034 0.00034 2.05875 - R9 2.05972 0.00002 0.00000 0.00003 0.00003 2.05975 - R10 2.05827 -0.00025 0.00000 0.00015 0.00015 2.05843 - A1 1.84344 0.00046 0.00000 -0.00929 -0.02359 1.81985 - A2 1.26160 -0.00044 0.00000 -0.07348 -0.08850 1.17311 - A3 2.98535 -0.00006 0.00000 -0.11049 -0.10286 2.88248 - A4 1.94542 -0.00007 0.00000 -0.00064 -0.00064 1.94478 - A5 1.93384 0.00005 0.00000 -0.00014 -0.00014 1.93370 - A6 1.94100 -0.00007 0.00000 0.00017 0.00017 1.94117 - A7 1.88220 0.00008 0.00000 0.00084 0.00084 1.88303 - A8 1.87948 0.00009 0.00000 -0.00008 -0.00008 1.87940 - A9 1.87916 -0.00006 0.00000 -0.00011 -0.00011 1.87904 - A10 1.93944 0.00008 0.00000 -0.00110 -0.00110 1.93834 - A11 1.94180 0.00004 0.00000 0.00180 0.00180 1.94360 - A12 1.92970 -0.00000 0.00000 0.00454 0.00454 1.93424 - A13 1.88224 0.00000 0.00000 -0.00053 -0.00053 1.88171 - A14 1.88186 -0.00022 0.00000 -0.00455 -0.00455 1.87731 - A15 1.88658 0.00010 0.00000 -0.00046 -0.00047 1.88611 - A16 1.79494 -0.00032 0.00000 -0.08764 -0.08764 1.70730 - D1 1.31241 0.00013 0.00000 -0.39003 -0.38535 0.92706 - D2 2.46596 -0.00035 0.00000 0.34553 0.34694 2.81289 - D3 -2.45923 -0.00013 0.00000 -0.01088 -0.01230 -2.47153 - D4 1.05495 0.00010 0.00000 0.00544 0.00544 1.06039 - D5 -1.04264 0.00002 0.00000 0.00564 0.00564 -1.03700 - D6 -3.13918 -0.00013 0.00000 0.00200 0.00200 -3.13718 - D7 -1.04123 0.00002 0.00000 0.00490 0.00490 -1.03634 - D8 -3.13882 -0.00006 0.00000 0.00510 0.00510 -3.13372 - D9 1.04782 -0.00021 0.00000 0.00146 0.00146 1.04928 - D10 -3.13065 0.00012 0.00000 0.00502 0.00502 -3.12563 - D11 1.05495 0.00003 0.00000 0.00522 0.00522 1.06017 - D12 -1.04159 -0.00011 0.00000 0.00158 0.00158 -1.04001 - D13 -1.22018 0.00012 0.00000 0.00045 0.00045 -1.21973 - D14 0.90320 0.00007 0.00000 -0.00105 -0.00106 0.90215 - D15 2.93368 0.00001 0.00000 -0.00429 -0.00429 2.92939 - Item Value Threshold Converged? - Maximum Force 0.000727 0.000450 NO - RMS Force 0.000197 0.000300 YES - Maximum Displacement 0.379369 0.001800 NO - RMS Displacement 0.107401 0.001200 NO - Predicted change in Energy= 1.348658D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:01:01 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.322027 -0.666415 -0.649232 - 2 8 0 1.689274 0.473305 -0.121040 - 3 6 0 -1.965606 0.207484 -0.354628 - 4 6 0 -1.446760 -0.257384 1.000963 - 5 1 0 -2.827533 -0.378696 -0.673477 - 6 1 0 -1.194311 0.110757 -1.117792 - 7 1 0 -2.270025 1.253338 -0.322938 - 8 1 0 -1.128215 -1.298495 0.962150 - 9 1 0 -2.214109 -0.171916 1.770322 - 10 1 0 2.117509 -0.984992 -1.108740 - 11 1 0 -0.588870 0.337442 1.311960 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308748 0.000000 - 3 C 3.414531 3.671972 0.000000 - 4 C 3.249097 3.409913 1.524116 0.000000 - 5 H 4.159594 4.629540 1.090041 2.173706 0.000000 - 6 H 2.674977 3.072462 1.089345 2.165267 1.761929 - 7 H 4.085922 4.040454 1.089718 2.170890 1.759894 - 8 H 2.999961 3.500117 2.168664 1.089444 2.531599 - 9 H 4.313123 4.385198 2.172812 1.089974 2.528083 - 10 H 0.972332 1.812613 4.320013 4.205267 5.001049 - 11 H 2.916425 2.694789 2.165597 1.089272 3.076756 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759104 0.000000 - 8 H 2.513269 3.076855 0.000000 - 9 H 3.075890 2.533025 1.761104 0.000000 - 10 H 3.488395 4.987792 3.862848 5.264314 0.000000 - 11 H 2.514288 2.517547 1.757712 1.763786 3.864338 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 7.39D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.566422 0.279388 0.527812 - 2 8 0 -1.771040 -0.278788 -0.638118 - 3 6 0 1.743480 0.691720 -0.202640 - 4 6 0 1.497274 -0.754697 0.209904 - 5 1 0 2.497009 1.163058 0.428410 - 6 1 0 0.828123 1.277174 -0.124937 - 7 1 0 2.089380 0.754278 -1.234107 - 8 1 0 1.136284 -0.813045 1.236144 - 9 1 0 2.409601 -1.347357 0.143138 - 10 1 0 -2.451645 0.556224 0.819654 - 11 1 0 0.746418 -1.217270 -0.429436 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9403164 2.6161458 2.5245350 - Leave Link 202 at Thu May 23 14:01:01 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.3263948971 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:01:01 2019, MaxMem= 671088640 cpu: 1.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.07D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:01:02 2019, MaxMem= 671088640 cpu: 6.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:01:02 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.956741 0.290918 -0.001003 0.003464 Ang= 33.83 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652747665403 - Leave Link 401 at Thu May 23 14:01:03 2019, MaxMem= 671088640 cpu: 14.4 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.665036344026 - DIIS: error= 1.41D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.665036344026 IErMin= 1 ErrMin= 1.41D-02 - ErrMax= 1.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-02 BMatP= 9.61D-02 - IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.61D-03 MaxDP=3.75D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.546080576952 Delta-E= 0.118955767075 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.78D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.665036344026 IErMin= 1 ErrMin= 1.41D-02 - ErrMax= 4.78D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.72D-01 BMatP= 9.61D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.894D+00 0.106D+00 - Coeff: 0.894D+00 0.106D+00 - Gap= 0.472 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=7.19D-04 MaxDP=2.36D-02 DE= 1.19D-01 OVMax= 1.38D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.706725114359 Delta-E= -0.160644537407 Rises=F Damp=F - DIIS: error= 3.93D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.706725114359 IErMin= 3 ErrMin= 3.93D-03 - ErrMax= 3.93D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-02 BMatP= 9.61D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.147D+00 0.847D-01 0.106D+01 - Coeff: -0.147D+00 0.847D-01 0.106D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=2.51D-04 MaxDP=7.04D-03 DE=-1.61D-01 OVMax= 4.01D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711217576603 Delta-E= -0.004492462244 Rises=F Damp=F - DIIS: error= 1.23D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711217576603 IErMin= 4 ErrMin= 1.23D-03 - ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.86D-04 BMatP= 1.04D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.372D-01-0.139D-02 0.132D+00 0.907D+00 - Coeff: -0.372D-01-0.139D-02 0.132D+00 0.907D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=5.68D-05 MaxDP=2.33D-03 DE=-4.49D-03 OVMax= 1.03D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711506134693 Delta-E= -0.000288558090 Rises=F Damp=F - DIIS: error= 6.71D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711506134693 IErMin= 5 ErrMin= 6.71D-04 - ErrMax= 6.71D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-04 BMatP= 5.86D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.350D-02-0.624D-02-0.712D-01 0.178D+00 0.896D+00 - Coeff: 0.350D-02-0.624D-02-0.712D-01 0.178D+00 0.896D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.78D-05 MaxDP=1.38D-03 DE=-2.89D-04 OVMax= 9.53D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711609299478 Delta-E= -0.000103164785 Rises=F Damp=F - DIIS: error= 4.16D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711609299478 IErMin= 6 ErrMin= 4.16D-04 - ErrMax= 4.16D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.96D-05 BMatP= 1.27D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.728D-02-0.110D-02-0.465D-01-0.980D-01 0.328D+00 0.810D+00 - Coeff: 0.728D-02-0.110D-02-0.465D-01-0.980D-01 0.328D+00 0.810D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=2.77D-05 MaxDP=1.21D-03 DE=-1.03D-04 OVMax= 8.24D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711663726534 Delta-E= -0.000054427056 Rises=F Damp=F - DIIS: error= 3.05D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711663726534 IErMin= 7 ErrMin= 3.05D-04 - ErrMax= 3.05D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.83D-05 BMatP= 4.96D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.287D-02 0.150D-02-0.262D-02-0.112D+00-0.134D+00 0.461D+00 - Coeff-Com: 0.783D+00 - Coeff: 0.287D-02 0.150D-02-0.262D-02-0.112D+00-0.134D+00 0.461D+00 - Coeff: 0.783D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.62D-05 MaxDP=1.29D-03 DE=-5.44D-05 OVMax= 8.48D-03 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711704681605 Delta-E= -0.000040955071 Rises=F Damp=F - DIIS: error= 2.77D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711704681605 IErMin= 8 ErrMin= 2.77D-04 - ErrMax= 2.77D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-05 BMatP= 2.83D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.176D-02 0.388D-03 0.186D-01 0.170D-01-0.191D+00-0.204D+00 - Coeff-Com: 0.189D+00 0.117D+01 - Coeff: -0.176D-02 0.388D-03 0.186D-01 0.170D-01-0.191D+00-0.204D+00 - Coeff: 0.189D+00 0.117D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.15D-05 MaxDP=1.62D-03 DE=-4.10D-05 OVMax= 1.07D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711743342296 Delta-E= -0.000038660691 Rises=F Damp=F - DIIS: error= 2.34D-04 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711743342296 IErMin= 9 ErrMin= 2.34D-04 - ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.69D-06 BMatP= 1.16D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.170D-02-0.837D-03-0.205D-02 0.695D-01 0.119D+00-0.267D+00 - Coeff-Com: -0.473D+00-0.246D+00 0.180D+01 - Coeff: -0.170D-02-0.837D-03-0.205D-02 0.695D-01 0.119D+00-0.267D+00 - Coeff: -0.473D+00-0.246D+00 0.180D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.39D-05 MaxDP=2.33D-03 DE=-3.87D-05 OVMax= 1.52D-02 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711782783538 Delta-E= -0.000039441242 Rises=F Damp=F - DIIS: error= 1.56D-04 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711782783538 IErMin=10 ErrMin= 1.56D-04 - ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.91D-06 BMatP= 6.69D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.203D-02-0.776D-04-0.166D-01-0.433D-01 0.142D+00 0.262D+00 - Coeff-Com: 0.680D-01-0.943D+00-0.980D+00 0.251D+01 - Coeff: 0.203D-02-0.776D-04-0.166D-01-0.433D-01 0.142D+00 0.262D+00 - Coeff: 0.680D-01-0.943D+00-0.980D+00 0.251D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.57D-05 MaxDP=3.56D-03 DE=-3.94D-05 OVMax= 2.28D-02 - - Cycle 11 Pass 0 IDiag 1: - E= -230.711809662184 Delta-E= -0.000026878646 Rises=F Damp=F - DIIS: error= 2.56D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711809662184 IErMin=11 ErrMin= 2.56D-05 - ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-07 BMatP= 2.91D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.142D-04 0.201D-03 0.119D-02-0.701D-02-0.150D-01 0.224D-01 - Coeff-Com: 0.389D-01 0.533D-01-0.196D+00-0.546D-02 0.111D+01 - Coeff: -0.142D-04 0.201D-03 0.119D-02-0.701D-02-0.150D-01 0.224D-01 - Coeff: 0.389D-01 0.533D-01-0.196D+00-0.546D-02 0.111D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.65D-06 MaxDP=4.77D-04 DE=-2.69D-05 OVMax= 2.98D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 12 Pass 1 IDiag 1: - E= -230.711815844988 Delta-E= -0.000006182805 Rises=F Damp=F - DIIS: error= 2.44D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711815844988 IErMin= 1 ErrMin= 2.44D-05 - ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.79D-07 BMatP= 6.79D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.65D-06 MaxDP=4.77D-04 DE=-6.18D-06 OVMax= 1.45D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711815998758 Delta-E= -0.000000153770 Rises=F Damp=F - DIIS: error= 1.23D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711815998758 IErMin= 2 ErrMin= 1.23D-05 - ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.09D-08 BMatP= 6.79D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.135D-02 0.999D+00 - Coeff: 0.135D-02 0.999D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.78D-07 MaxDP=2.96D-05 DE=-1.54D-07 OVMax= 1.39D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711816013791 Delta-E= -0.000000015032 Rises=F Damp=F - DIIS: error= 1.14D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711816013791 IErMin= 3 ErrMin= 1.14D-05 - ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.76D-08 BMatP= 4.09D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.531D-01 0.610D+00 0.443D+00 - Coeff: -0.531D-01 0.610D+00 0.443D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.04D-07 MaxDP=1.09D-05 DE=-1.50D-08 OVMax= 5.49D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711816028492 Delta-E= -0.000000014702 Rises=F Damp=F - DIIS: error= 4.82D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711816028492 IErMin= 4 ErrMin= 4.82D-06 - ErrMax= 4.82D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.10D-09 BMatP= 4.09D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.108D-01-0.131D-01-0.123D-01 0.104D+01 - Coeff: -0.108D-01-0.131D-01-0.123D-01 0.104D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.42D-07 MaxDP=1.75D-05 DE=-1.47D-08 OVMax= 1.04D-04 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711816036939 Delta-E= -0.000000008447 Rises=F Damp=F - DIIS: error= 4.20D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711816036939 IErMin= 5 ErrMin= 4.20D-06 - ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.35D-09 BMatP= 5.10D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.235D-01-0.329D+00-0.327D+00 0.508D+00 0.112D+01 - Coeff: 0.235D-01-0.329D+00-0.327D+00 0.508D+00 0.112D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.89D-07 MaxDP=2.59D-05 DE=-8.45D-09 OVMax= 1.57D-04 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711816046386 Delta-E= -0.000000009446 Rises=F Damp=F - DIIS: error= 3.25D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711816046386 IErMin= 6 ErrMin= 3.25D-06 - ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-09 BMatP= 4.35D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.213D-02 0.878D-01 0.630D-01-0.493D+00-0.268D+00 0.161D+01 - Coeff: -0.213D-02 0.878D-01 0.630D-01-0.493D+00-0.268D+00 0.161D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.02D-07 MaxDP=2.76D-05 DE=-9.45D-09 OVMax= 1.71D-04 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711816053060 Delta-E= -0.000000006674 Rises=F Damp=F - DIIS: error= 2.29D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711816053060 IErMin= 7 ErrMin= 2.29D-06 - ErrMax= 2.29D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.17D-10 BMatP= 1.37D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.954D-02 0.110D+00 0.146D+00-0.850D-01-0.344D+00-0.738D+00 - Coeff-Com: 0.192D+01 - Coeff: -0.954D-02 0.110D+00 0.146D+00-0.850D-01-0.344D+00-0.738D+00 - Coeff: 0.192D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.16D-07 MaxDP=2.83D-05 DE=-6.67D-09 OVMax= 1.79D-04 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711816057610 Delta-E= -0.000000004551 Rises=F Damp=F - DIIS: error= 1.36D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711816057610 IErMin= 8 ErrMin= 1.36D-06 - ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.17D-10 BMatP= 7.17D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.436D-02-0.108D+00-0.580D-01 0.343D+00 0.415D+00-0.112D+01 - Coeff-Com: -0.613D+00 0.214D+01 - Coeff: 0.436D-02-0.108D+00-0.580D-01 0.343D+00 0.415D+00-0.112D+01 - Coeff: -0.613D+00 0.214D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.99D-07 MaxDP=3.25D-05 DE=-4.55D-09 OVMax= 2.07D-04 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711816059966 Delta-E= -0.000000002355 Rises=F Damp=F - DIIS: error= 2.59D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711816059966 IErMin= 9 ErrMin= 2.59D-07 - ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.93D-11 BMatP= 3.17D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.265D-02-0.507D-01-0.337D-01 0.115D+00 0.193D+00-0.263D+00 - Coeff-Com: -0.466D+00 0.674D+00 0.829D+00 - Coeff: 0.265D-02-0.507D-01-0.337D-01 0.115D+00 0.193D+00-0.263D+00 - Coeff: -0.466D+00 0.674D+00 0.829D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.45D-08 MaxDP=5.05D-06 DE=-2.36D-09 OVMax= 3.23D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711816060045 Delta-E= -0.000000000079 Rises=F Damp=F - DIIS: error= 1.13D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711816060045 IErMin=10 ErrMin= 1.13D-07 - ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.49D-12 BMatP= 3.93D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.382D-03 0.146D-01 0.808D-02-0.613D-01-0.586D-01 0.217D+00 - Coeff-Com: 0.760D-01-0.413D+00 0.157D+00 0.106D+01 - Coeff: -0.382D-03 0.146D-01 0.808D-02-0.613D-01-0.586D-01 0.217D+00 - Coeff: 0.760D-01-0.413D+00 0.157D+00 0.106D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.70D-08 MaxDP=1.37D-06 DE=-7.94D-11 OVMax= 8.71D-06 - - Cycle 22 Pass 1 IDiag 1: - E= -230.711816060052 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 2.35D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711816060052 IErMin=11 ErrMin= 2.35D-08 - ErrMax= 2.35D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.13D-13 BMatP= 5.49D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.233D-03 0.403D-02 0.283D-02-0.777D-02-0.148D-01 0.126D-01 - Coeff-Com: 0.399D-01-0.416D-01-0.712D-01-0.532D-01 0.113D+01 - Coeff: -0.233D-03 0.403D-02 0.283D-02-0.777D-02-0.148D-01 0.126D-01 - Coeff: 0.399D-01-0.416D-01-0.712D-01-0.532D-01 0.113D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.43D-09 MaxDP=1.12D-07 DE=-7.28D-12 OVMax= 6.35D-07 - - SCF Done: E(UM062X) = -230.711816060 A.U. after 22 cycles - NFock= 22 Conv=0.34D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295020058449D+02 PE=-7.837941353638D+02 EE= 2.022539185617D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:01:54 2019, MaxMem= 671088640 cpu: 707.5 elap: 51.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.43D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670710070 working-precision words and 3269 shell-pairs - IPart= 0 NShTot= 3269 NBatch= 63 AvBLen= 51.9 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461618 working-precision words and 3382 shell-pairs - PRISM was handed 33461618 working-precision words and 3382 shell-pairs - PRISM was handed 33461618 working-precision words and 3382 shell-pairs - PRISM was handed 33461618 working-precision words and 3382 shell-pairs - PRISM was handed 33461618 working-precision words and 3382 shell-pairs - PRISM was handed 33461618 working-precision words and 3382 shell-pairs - PRISM was handed 33461618 working-precision words and 3382 shell-pairs - PRISM was handed 33461618 working-precision words and 3382 shell-pairs - PRISM was handed 33461618 working-precision words and 3382 shell-pairs - PRISM was handed 33461618 working-precision words and 3382 shell-pairs - PRISM was handed 33461618 working-precision words and 3382 shell-pairs - PRISM was handed 33461618 working-precision words and 3382 shell-pairs - PRISM was handed 33461618 working-precision words and 3382 shell-pairs - PRISM was handed 33461618 working-precision words and 3382 shell-pairs - PRISM was handed 33461618 working-precision words and 3382 shell-pairs - PRISM was handed 33461618 working-precision words and 3382 shell-pairs - PRISM was handed 33461618 working-precision words and 3382 shell-pairs - PRISM was handed 33461618 working-precision words and 3382 shell-pairs - PRISM was handed 33461618 working-precision words and 3382 shell-pairs - PRISM was handed 33461618 working-precision words and 3382 shell-pairs - IPart= 3 NShTot= 189 NBatch= 46 AvBLen= 4.1 - IPart= 0 NShTot= 207 NBatch= 60 AvBLen= 3.5 - IPart= 7 NShTot= 172 NBatch= 30 AvBLen= 5.7 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 1 NShTot= 202 NBatch= 57 AvBLen= 3.5 - IPart= 12 NShTot= 159 NBatch= 24 AvBLen= 6.6 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 6 NShTot= 176 NBatch= 34 AvBLen= 5.2 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 18 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 4 NShTot= 180 NBatch= 37 AvBLen= 4.9 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 15 NShTot= 154 NBatch= 23 AvBLen= 6.7 - IPart= 2 NShTot= 192 NBatch= 49 AvBLen= 3.9 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 9 NShTot= 166 NBatch= 27 AvBLen= 6.1 - IPart= 11 NShTot= 160 NBatch= 25 AvBLen= 6.4 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475693 working-precision words and 3140 shell-pairs - PRISM was handed 33475693 working-precision words and 3140 shell-pairs - PRISM was handed 33475693 working-precision words and 3140 shell-pairs - PRISM was handed 33475693 working-precision words and 3140 shell-pairs - PRISM was handed 33475693 working-precision words and 3140 shell-pairs - PRISM was handed 33475693 working-precision words and 3140 shell-pairs - PRISM was handed 33475693 working-precision words and 3140 shell-pairs - PRISM was handed 33475693 working-precision words and 3140 shell-pairs - PRISM was handed 33475693 working-precision words and 3140 shell-pairs - PRISM was handed 33475693 working-precision words and 3140 shell-pairs - PRISM was handed 33475693 working-precision words and 3140 shell-pairs - PRISM was handed 33475693 working-precision words and 3140 shell-pairs - PRISM was handed 33475693 working-precision words and 3140 shell-pairs - PRISM was handed 33475693 working-precision words and 3140 shell-pairs - PRISM was handed 33475693 working-precision words and 3140 shell-pairs - PRISM was handed 33475693 working-precision words and 3140 shell-pairs - PRISM was handed 33475693 working-precision words and 3140 shell-pairs - PRISM was handed 33475693 working-precision words and 3140 shell-pairs - PRISM was handed 33475693 working-precision words and 3140 shell-pairs - PRISM was handed 33475693 working-precision words and 3140 shell-pairs - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 0 NShTot= 2101 NBatch= 191 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 12 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 13 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 14 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 17 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 3 NShTot= 1925 NBatch= 175 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -6.956670664452D-01 Y= 3.502269805174D-01 Z= 5.263071253630D-01 - I= 1 X= 1.342522870997D+00 Y= 3.518618048924D+00 Z= 8.274592380203D+00 - I= 2 X= -4.479999140288D+00 Y= -4.690453014218D+00 Z= -1.008483015416D+01 - I= 3 X= 2.681961521830D+00 Y= 2.175131846740D+00 Z= -6.019328222040D-01 - I= 4 X= 2.395782799467D+00 Y= -2.429519602632D+00 Z= 7.018732144937D-01 - I= 5 X= 2.106206306756D+00 Y= 1.511783531865D+00 Z= 1.432179108444D+00 - I= 6 X= -1.834468094127D+00 Y= 2.039306442143D+00 Z= 4.577246564055D-02 - I= 7 X= 1.123295070687D+00 Y= 5.216048233844D-01 Z= -2.681659059900D+00 - I= 8 X= -6.781323658516D-01 Y= -5.623064436930D-01 Z= 2.730870004429D+00 - I= 9 X= 2.449137275284D+00 Y= -1.841979947389D+00 Z= -7.109316732783D-02 - I= 10 X= -3.596401421705D+00 Y= 1.456463203272D+00 Z= 1.811529124923D+00 - I= 11 X= -1.509904823049D+00 Y= -1.698648888397D+00 Z= -1.557301094537D+00 - Leave Link 701 at Thu May 23 14:01:54 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:01:54 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732462 working-precision words and 3272 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5354628 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471511 working-precision words and 3272 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471511 working-precision words and 3272 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471511 working-precision words and 3272 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471511 working-precision words and 3272 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471511 working-precision words and 3272 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471511 working-precision words and 3272 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471511 working-precision words and 3272 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471511 working-precision words and 3272 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471511 working-precision words and 3272 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471511 working-precision words and 3272 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471511 working-precision words and 3272 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471511 working-precision words and 3272 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471511 working-precision words and 3272 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471511 working-precision words and 3272 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471511 working-precision words and 3272 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471511 working-precision words and 3272 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471511 working-precision words and 3272 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471511 working-precision words and 3272 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471511 working-precision words and 3272 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471511 working-precision words and 3272 shell-pairs - IPart= 9 NShTot= 219002 NShNF= 219002 NShFF= 0 MinMC= 7 - NShCPU= 219002 NBCPU= 5491 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 241612 NShNF= 241612 NShFF= 0 MinMC= 7 - NShCPU= 241612 NBCPU= 4897 AvBCPU= 49.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 299285 NShNF= 299285 NShFF= 0 MinMC= 7 - NShCPU= 299285 NBCPU= 6761 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 292265 NShNF= 292265 NShFF= 0 MinMC= 7 - NShCPU= 292265 NBCPU= 6888 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 312824 NShNF= 312824 NShFF= 0 MinMC= 7 - NShCPU= 312824 NBCPU= 6992 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 182560 NShNF= 182560 NShFF= 0 MinMC= 7 - NShCPU= 182560 NBCPU= 3892 AvBCPU= 46.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 210731 NShNF= 210731 NShFF= 0 MinMC= 7 - NShCPU= 210731 NBCPU= 4801 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 210493 NShNF= 210493 NShFF= 0 MinMC= 7 - NShCPU= 210493 NBCPU= 4798 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 215961 NShNF= 215961 NShFF= 0 MinMC= 7 - NShCPU= 215961 NBCPU= 5262 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 162234 NShNF= 162234 NShFF= 0 MinMC= 7 - NShCPU= 162234 NBCPU= 4309 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 227979 NShNF= 227979 NShFF= 0 MinMC= 7 - NShCPU= 227979 NBCPU= 4884 AvBCPU= 46.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 182312 NShNF= 182312 NShFF= 0 MinMC= 7 - NShCPU= 182312 NBCPU= 4457 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 201771 NShNF= 201771 NShFF= 0 MinMC= 7 - NShCPU= 201771 NBCPU= 4815 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 175165 NShNF= 175165 NShFF= 0 MinMC= 7 - NShCPU= 175165 NBCPU= 4576 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 174579 NShNF= 174579 NShFF= 0 MinMC= 7 - NShCPU= 174579 NBCPU= 4533 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 179192 NShNF= 179192 NShFF= 0 MinMC= 7 - NShCPU= 179192 NBCPU= 4401 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 150548 NShNF= 150548 NShFF= 0 MinMC= 7 - NShCPU= 150548 NBCPU= 4066 AvBCPU= 37.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 180717 NShNF= 180717 NShFF= 0 MinMC= 7 - NShCPU= 180717 NBCPU= 4432 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 223096 NShNF= 223096 NShFF= 0 MinMC= 7 - NShCPU= 223096 NBCPU= 5083 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 203695 NShNF= 203695 NShFF= 0 MinMC= 7 - NShCPU= 203695 NBCPU= 4346 AvBCPU= 46.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5761025 LenVP= 33471512 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 12 10569 of 12866 points in 15 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10070 of 10712 points in 8 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 13572 of 14644 points in 13 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 9969 of 10718 points in 10 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 12547 of 14438 points in 14 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10183 of 11168 points in 11 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 13915 of 16492 points in 17 batches and 99 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10060 of 11442 points in 11 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10612 of 11652 points in 12 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10785 of 11982 points in 14 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11650 of 12678 points in 11 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10099 of 10704 points in 9 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11967 of 13036 points in 10 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9779 of 10430 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9919 of 10788 points in 10 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10177 of 10648 points in 10 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11481 of 12046 points in 9 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 12925 of 14160 points in 12 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 12258 of 13240 points in 13 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 12587 of 13512 points in 11 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -6.956670664452D-01 Y= 3.502269805174D-01 Z= 5.263071253630D-01 - I= 1 X= 3.706231942999D-03 Y= 5.727834489200D-05 Z= 7.549230969275D-04 - I= 2 X= -2.218670473034D-03 Y= 1.010421339092D-03 Z= 1.977129722023D-03 - I= 3 X= 1.349909698973D-04 Y= 2.548806237348D-04 Z= 5.289975103517D-05 - I= 4 X= -1.161646185373D-04 Y= -6.536183337458D-05 Z= 4.484259872723D-04 - I= 5 X= 4.832956805201D-05 Y= 1.685554614217D-05 Z= -2.895697772809D-05 - I= 6 X= -4.374467870938D-05 Y= 2.963849896664D-05 Z= 5.611398980351D-05 - I= 7 X= -1.036038959459D-04 Y= 5.258416184473D-05 Z= 7.960926148076D-06 - I= 8 X= 7.471309074314D-05 Y= 2.257177792131D-05 Z= -1.998631388886D-04 - I= 9 X= -8.500311962489D-05 Y= -1.351328450105D-04 Z= -6.969371577625D-06 - I= 10 X= -1.424750613039D-03 Y= -1.112650238362D-03 Z= -2.768467088353D-03 - I= 11 X= 2.767182717789D-05 Y= -1.310853758365D-04 Z= -2.931968965845D-04 - Leave Link 703 at Thu May 23 14:01:59 2019, MaxMem= 671088640 cpu: 91.0 elap: 4.6 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-6.95667066D-01 3.50226981D-01 5.26307125D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.003706232 0.000057278 0.000754923 - 2 8 -0.002218670 0.001010421 0.001977130 - 3 6 0.000134991 0.000254881 0.000052900 - 4 6 -0.000116165 -0.000065362 0.000448426 - 5 1 0.000048330 0.000016856 -0.000028957 - 6 1 -0.000043745 0.000029638 0.000056114 - 7 1 -0.000103604 0.000052584 0.000007961 - 8 1 0.000074713 0.000022572 -0.000199863 - 9 1 -0.000085003 -0.000135133 -0.000006969 - 10 1 -0.001424751 -0.001112650 -0.002768467 - 11 1 0.000027672 -0.000131085 -0.000293197 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003706232 RMS 0.001038610 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.003669371 0.000604375 -0.000692672 - 2 8 -0.001872522 0.002033177 0.001487396 - 3 6 0.000186664 0.000039868 0.000222603 - 4 6 -0.000106725 0.000454450 -0.000030616 - 5 1 0.000049401 -0.000031351 0.000005916 - 6 1 -0.000034152 0.000056909 0.000039189 - 7 1 -0.000090143 0.000010522 0.000072978 - 8 1 0.000068648 -0.000203268 0.000002497 - 9 1 -0.000111147 0.000000450 -0.000114809 - 10 1 -0.001746308 -0.002675091 -0.000852414 - 11 1 -0.000013087 -0.000290040 -0.000140068 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003669371 RMS 0.001038610 - Final forces over variables, Energy=-2.30711816D+02: - 7.27317925D-04-3.07628129D-05-1.56182544D-05-2.16915835D-04 - 4.49101610D-05-9.64664367D-05-3.22102828D-05 2.06237704D-04 - 1.59126121D-05-2.50393966D-04 4.56138860D-04-4.44506867D-04 - -6.45554354D-05-7.36536278D-05 4.50576588D-05-7.03369117D-05 - 8.12273929D-05 8.69980951D-05-6.37852734D-05 7.81062341D-05 - 3.63877211D-05-2.87754001D-06 4.33689271D-06-2.22988690D-04 - 1.00047038D-04-3.21030080D-04 1.28477496D-04-3.51998560D-04 - -1.27955133D-04 1.03084914D-04 2.03978722D-05-1.27680817D-04 - 1.90829175D-05-6.36041238D-05-2.11682813D-04 1.15821800D-04 - 3.31347589D-05-1.14943930D-04 1.21711543D-04 7.34989834D-05 - 1.38774446D-05 - Leave Link 716 at Thu May 23 14:01:59 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.003521201 RMS 0.000792793 - Search for a saddle point. - Step number 30 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 29 30 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00048 -0.00008 0.00141 0.00197 0.00323 - Eigenvalues --- 0.00816 0.02022 0.03561 0.04468 0.04523 - Eigenvalues --- 0.04559 0.09047 0.11433 0.11518 0.11917 - Eigenvalues --- 0.12506 0.16176 0.16953 0.29831 0.33718 - Eigenvalues --- 0.33918 0.34283 0.34899 0.35147 0.36587 - Eigenvalues --- 0.48451 0.52583 - Eigenvectors required to have negative eigenvalues: - D2 D1 R3 A16 D15 - 1 -0.61909 0.51262 -0.48215 0.19467 0.12573 - D14 D13 A3 A2 D3 - 1 0.12397 0.12379 -0.11345 0.09887 -0.06597 - Eigenvalue 2 is -8.01D-05 should be greater than 0.000000 Eigenvector: - D3 D2 D1 R3 A16 - 1 0.78555 0.43473 0.34444 -0.23788 0.11142 - A2 D10 A3 D4 D11 - 1 0.07695 -0.00705 0.00688 -0.00665 -0.00605 - RFO step: Lambda0=2.654293511D-06 Lambda=-5.36020396D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.923 - Iteration 1 RMS(Cart)= 0.07752438 RMS(Int)= 0.03731242 - Iteration 2 RMS(Cart)= 0.04311286 RMS(Int)= 0.00664118 - Iteration 3 RMS(Cart)= 0.00789304 RMS(Int)= 0.00142024 - Iteration 4 RMS(Cart)= 0.00009382 RMS(Int)= 0.00141519 - Iteration 5 RMS(Cart)= 0.00000035 RMS(Int)= 0.00141519 - ITry= 1 IFail=0 DXMaxC= 3.42D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47317 0.00185 0.00000 -0.00003 -0.00003 2.47315 - R2 1.83744 -0.00015 0.00000 0.00027 0.00027 1.83771 - R3 5.51124 0.00008 0.00000 0.23512 0.23512 5.74637 - R4 2.88016 -0.00032 0.00000 -0.00075 -0.00075 2.87941 - R5 2.05988 -0.00002 0.00000 0.00003 0.00003 2.05991 - R6 2.05856 -0.00006 0.00000 -0.00033 -0.00033 2.05823 - R7 2.05927 0.00004 0.00000 0.00011 0.00011 2.05938 - R8 2.05875 0.00022 0.00000 0.00030 0.00030 2.05905 - R9 2.05975 -0.00000 0.00000 0.00000 0.00000 2.05975 - R10 2.05843 -0.00020 0.00000 -0.00037 -0.00037 2.05806 - A1 1.81985 0.00352 0.00000 0.05197 0.05772 1.87756 - A2 1.17311 -0.00261 0.00000 -0.02035 -0.01460 1.15851 - A3 2.88248 0.00134 0.00000 0.10984 0.10588 2.98836 - A4 1.94478 -0.00003 0.00000 -0.00043 -0.00043 1.94436 - A5 1.93370 0.00005 0.00000 0.00023 0.00023 1.93393 - A6 1.94117 -0.00007 0.00000 -0.00057 -0.00057 1.94060 - A7 1.88303 0.00000 0.00000 0.00013 0.00013 1.88316 - A8 1.87940 0.00003 0.00000 0.00015 0.00015 1.87955 - A9 1.87904 0.00003 0.00000 0.00054 0.00054 1.87958 - A10 1.93834 0.00019 0.00000 0.00023 0.00023 1.93857 - A11 1.94360 -0.00018 0.00000 -0.00068 -0.00068 1.94292 - A12 1.93424 -0.00029 0.00000 -0.00183 -0.00183 1.93240 - A13 1.88171 0.00000 0.00000 0.00039 0.00039 1.88210 - A14 1.87731 0.00002 0.00000 -0.00051 -0.00051 1.87680 - A15 1.88611 0.00027 0.00000 0.00252 0.00252 1.88863 - A16 1.70730 0.00010 0.00000 -0.12990 -0.12990 1.57740 - D1 0.92706 0.00046 0.00000 -0.13529 -0.13566 0.79141 - D2 2.81289 -0.00074 0.00000 -0.25010 -0.24983 2.56306 - D3 -2.47153 0.00011 0.00000 -0.41502 -0.41529 -2.88682 - D4 1.06039 -0.00001 0.00000 0.01058 0.01058 1.07097 - D5 -1.03700 -0.00002 0.00000 0.01038 0.01038 -1.02661 - D6 -3.13718 -0.00005 0.00000 0.00888 0.00888 -3.12830 - D7 -1.03634 -0.00002 0.00000 0.01055 0.01055 -1.02579 - D8 -3.13372 -0.00003 0.00000 0.01035 0.01035 -3.12337 - D9 1.04928 -0.00006 0.00000 0.00885 0.00885 1.05813 - D10 -3.12563 -0.00004 0.00000 0.01010 0.01010 -3.11553 - D11 1.06017 -0.00006 0.00000 0.00990 0.00990 1.07007 - D12 -1.04001 -0.00009 0.00000 0.00840 0.00840 -1.03161 - D13 -1.21973 -0.00025 0.00000 -0.06068 -0.06068 -1.28041 - D14 0.90215 -0.00018 0.00000 -0.06184 -0.06184 0.84031 - D15 2.92939 -0.00002 0.00000 -0.06035 -0.06035 2.86904 - Item Value Threshold Converged? - Maximum Force 0.003521 0.000450 NO - RMS Force 0.000793 0.000300 NO - Maximum Displacement 0.341589 0.001800 NO - RMS Displacement 0.124798 0.001200 NO - Predicted change in Energy=-3.335272D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:01:59 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.323567 -0.756733 -0.574463 - 2 8 0 1.529909 0.506540 -0.301801 - 3 6 0 -1.913864 0.232678 -0.345178 - 4 6 0 -1.445722 -0.249229 1.022423 - 5 1 0 -2.705543 -0.403263 -0.741476 - 6 1 0 -1.091581 0.227838 -1.059403 - 7 1 0 -2.301202 1.249957 -0.292971 - 8 1 0 -1.034721 -1.256608 0.963240 - 9 1 0 -2.266576 -0.265137 1.739353 - 10 1 0 2.063865 -1.062896 -1.125764 - 11 1 0 -0.664751 0.401281 1.413587 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308732 0.000000 - 3 C 3.393003 3.454918 0.000000 - 4 C 3.236753 3.343522 1.523720 0.000000 - 5 H 4.048032 4.354321 1.090059 2.173065 0.000000 - 6 H 2.652826 2.742963 1.089170 2.164950 1.761885 - 7 H 4.152709 3.902584 1.089777 2.170177 1.760052 - 8 H 2.859358 3.359516 2.168599 1.089604 2.534935 - 9 H 4.299365 4.378938 2.171979 1.089974 2.523149 - 10 H 0.972476 1.851257 4.255603 4.194515 4.830118 - 11 H 3.040846 2.787502 2.163785 1.089077 3.075129 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759355 0.000000 - 8 H 2.509561 3.076509 0.000000 - 9 H 3.075170 2.535162 1.761487 0.000000 - 10 H 3.409873 5.009655 3.742018 5.253383 0.000000 - 11 H 2.515541 2.512084 1.757352 1.765242 4.004680 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 5.17D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.594911 -0.089131 0.578686 - 2 8 0 -1.650921 0.110938 -0.713450 - 3 6 0 1.655752 0.737891 0.067129 - 4 6 0 1.505016 -0.773623 -0.052575 - 5 1 0 2.286933 1.008925 0.913520 - 6 1 0 0.685956 1.213535 0.206947 - 7 1 0 2.105871 1.161158 -0.830563 - 8 1 0 1.030902 -1.191555 0.834998 - 9 1 0 2.472811 -1.259991 -0.174482 - 10 1 0 -2.464272 0.140130 0.949307 - 11 1 0 0.883848 -1.032261 -0.908931 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7533419 2.7240871 2.6588686 - Leave Link 202 at Thu May 23 14:01:59 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.2613276529 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:01:59 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.06D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:01:59 2019, MaxMem= 671088640 cpu: 5.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:02:00 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.977995 -0.208158 0.010477 -0.009329 Ang= -24.08 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.653017745877 - Leave Link 401 at Thu May 23 14:02:00 2019, MaxMem= 671088640 cpu: 12.6 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.672593247999 - DIIS: error= 1.10D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.672593247999 IErMin= 1 ErrMin= 1.10D-02 - ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-02 BMatP= 8.86D-02 - IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.61D-03 MaxDP=3.99D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.545697747936 Delta-E= 0.126895500063 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.71D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.672593247999 IErMin= 1 ErrMin= 1.10D-02 - ErrMax= 4.71D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.73D-01 BMatP= 8.86D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.902D+00 0.979D-01 - Coeff: 0.902D+00 0.979D-01 - Gap= 0.473 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=7.03D-04 MaxDP=2.33D-02 DE= 1.27D-01 OVMax= 1.50D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.707471880334 Delta-E= -0.161774132399 Rises=F Damp=F - DIIS: error= 3.81D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.707471880334 IErMin= 3 ErrMin= 3.81D-03 - ErrMax= 3.81D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.22D-03 BMatP= 8.86D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.128D+00 0.798D-01 0.105D+01 - Coeff: -0.128D+00 0.798D-01 0.105D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=2.39D-04 MaxDP=7.08D-03 DE=-1.62D-01 OVMax= 3.23D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711186480695 Delta-E= -0.003714600361 Rises=F Damp=F - DIIS: error= 8.30D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711186480695 IErMin= 4 ErrMin= 8.30D-04 - ErrMax= 8.30D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.35D-04 BMatP= 9.22D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.437D-01 0.377D-02 0.205D+00 0.835D+00 - Coeff: -0.437D-01 0.377D-02 0.205D+00 0.835D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=5.81D-05 MaxDP=1.85D-03 DE=-3.71D-03 OVMax= 1.07D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711456956425 Delta-E= -0.000270475730 Rises=F Damp=F - DIIS: error= 8.24D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711456956425 IErMin= 5 ErrMin= 8.24D-04 - ErrMax= 8.24D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.87D-04 BMatP= 7.35D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.771D-02-0.571D-02-0.190D-01 0.373D+00 0.659D+00 - Coeff: -0.771D-02-0.571D-02-0.190D-01 0.373D+00 0.659D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.66D-05 MaxDP=1.40D-03 DE=-2.70D-04 OVMax= 9.29D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711575004749 Delta-E= -0.000118048324 Rises=F Damp=F - DIIS: error= 5.20D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711575004749 IErMin= 6 ErrMin= 5.20D-04 - ErrMax= 5.20D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.75D-05 BMatP= 2.87D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.717D-02-0.304D-02-0.637D-01-0.348D-01 0.326D+00 0.769D+00 - Coeff: 0.717D-02-0.304D-02-0.637D-01-0.348D-01 0.326D+00 0.769D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.38D-05 MaxDP=1.70D-03 DE=-1.18D-04 OVMax= 1.05D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711661804234 Delta-E= -0.000086799485 Rises=F Damp=F - DIIS: error= 4.60D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711661804234 IErMin= 7 ErrMin= 4.60D-04 - ErrMax= 4.60D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.00D-05 BMatP= 8.75D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.292D-02 0.160D-02-0.334D-02-0.108D+00-0.159D+00 0.125D+00 - Coeff-Com: 0.114D+01 - Coeff: 0.292D-02 0.160D-02-0.334D-02-0.108D+00-0.159D+00 0.125D+00 - Coeff: 0.114D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=4.08D-05 MaxDP=2.17D-03 DE=-8.68D-05 OVMax= 1.37D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711740079557 Delta-E= -0.000078275323 Rises=F Damp=F - DIIS: error= 3.80D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711740079557 IErMin= 8 ErrMin= 3.80D-04 - ErrMax= 3.80D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-05 BMatP= 3.00D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.248D-02 0.712D-03 0.279D-01 0.221D-01-0.167D+00-0.354D+00 - Coeff-Com: 0.391D-01 0.143D+01 - Coeff: -0.248D-02 0.712D-03 0.279D-01 0.221D-01-0.167D+00-0.354D+00 - Coeff: 0.391D-01 0.143D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=5.00D-05 MaxDP=2.75D-03 DE=-7.83D-05 OVMax= 1.72D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711813891766 Delta-E= -0.000073812209 Rises=F Damp=F - DIIS: error= 2.99D-04 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711813891766 IErMin= 9 ErrMin= 2.99D-04 - ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.26D-06 BMatP= 1.68D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.219D-02-0.103D-02-0.111D-02 0.791D-01 0.154D+00-0.724D-01 - Coeff-Com: -0.798D+00-0.240D+00 0.188D+01 - Coeff: -0.219D-02-0.103D-02-0.111D-02 0.791D-01 0.154D+00-0.724D-01 - Coeff: -0.798D+00-0.240D+00 0.188D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.58D-05 MaxDP=3.60D-03 DE=-7.38D-05 OVMax= 2.29D-02 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711878347007 Delta-E= -0.000064455241 Rises=F Damp=F - DIIS: error= 1.72D-04 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711878347007 IErMin=10 ErrMin= 1.72D-04 - ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.07D-06 BMatP= 9.26D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.182D-02 0.206D-04-0.171D-01-0.442D-01 0.697D-01 0.242D+00 - Coeff-Com: 0.260D+00-0.772D+00-0.923D+00 0.218D+01 - Coeff: 0.182D-02 0.206D-04-0.171D-01-0.442D-01 0.697D-01 0.242D+00 - Coeff: 0.260D+00-0.772D+00-0.923D+00 0.218D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.68D-05 MaxDP=3.56D-03 DE=-6.45D-05 OVMax= 2.33D-02 - - Cycle 11 Pass 0 IDiag 1: - E= -230.711904996556 Delta-E= -0.000026649549 Rises=F Damp=F - DIIS: error= 3.03D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711904996556 IErMin=11 ErrMin= 3.03D-05 - ErrMax= 3.03D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-07 BMatP= 3.07D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.243D-03 0.184D-03 0.353D-02 0.870D-05-0.245D-01-0.339D-01 - Coeff-Com: 0.250D-01 0.155D+00-0.415D-01-0.326D+00 0.124D+01 - Coeff: -0.243D-03 0.184D-03 0.353D-02 0.870D-05-0.245D-01-0.339D-01 - Coeff: 0.250D-01 0.155D+00-0.415D-01-0.326D+00 0.124D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.92D-06 MaxDP=3.96D-04 DE=-2.66D-05 OVMax= 2.73D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 12 Pass 1 IDiag 1: - E= -230.711881797054 Delta-E= 0.000023199502 Rises=F Damp=F - DIIS: error= 2.94D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711881797054 IErMin= 1 ErrMin= 2.94D-05 - ErrMax= 2.94D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.01D-07 BMatP= 8.01D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.92D-06 MaxDP=3.96D-04 DE= 2.32D-05 OVMax= 1.07D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711881959214 Delta-E= -0.000000162160 Rises=F Damp=F - DIIS: error= 1.44D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711881959214 IErMin= 2 ErrMin= 1.44D-05 - ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.02D-08 BMatP= 8.01D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.618D-01 0.938D+00 - Coeff: 0.618D-01 0.938D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.59D-07 MaxDP=3.26D-05 DE=-1.62D-07 OVMax= 1.44D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711881963559 Delta-E= -0.000000004345 Rises=F Damp=F - DIIS: error= 1.59D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711881963559 IErMin= 2 ErrMin= 1.44D-05 - ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-07 BMatP= 6.02D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.374D-01 0.603D+00 0.435D+00 - Coeff: -0.374D-01 0.603D+00 0.435D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.44D-07 MaxDP=1.37D-05 DE=-4.34D-09 OVMax= 4.33D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711881983294 Delta-E= -0.000000019735 Rises=F Damp=F - DIIS: error= 4.35D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711881983294 IErMin= 4 ErrMin= 4.35D-06 - ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.26D-09 BMatP= 6.02D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.107D-01 0.192D-01-0.167D-01 0.101D+01 - Coeff: -0.107D-01 0.192D-01-0.167D-01 0.101D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.50D-07 MaxDP=1.38D-05 DE=-1.97D-08 OVMax= 7.26D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711881987888 Delta-E= -0.000000004595 Rises=F Damp=F - DIIS: error= 3.33D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711881987888 IErMin= 5 ErrMin= 3.33D-06 - ErrMax= 3.33D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.43D-09 BMatP= 3.26D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.105D-01-0.192D+00-0.209D+00 0.310D+00 0.108D+01 - Coeff: 0.105D-01-0.192D+00-0.209D+00 0.310D+00 0.108D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.00D-07 MaxDP=1.50D-05 DE=-4.59D-09 OVMax= 9.46D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711881992283 Delta-E= -0.000000004395 Rises=F Damp=F - DIIS: error= 2.72D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711881992283 IErMin= 6 ErrMin= 2.72D-06 - ErrMax= 2.72D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.98D-10 BMatP= 2.43D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.363D-02-0.547D-02-0.186D-01-0.413D+00 0.206D-01 0.141D+01 - Coeff: 0.363D-02-0.547D-02-0.186D-01-0.413D+00 0.206D-01 0.141D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.44D-07 MaxDP=1.63D-05 DE=-4.39D-09 OVMax= 1.16D-04 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711881995864 Delta-E= -0.000000003581 Rises=F Damp=F - DIIS: error= 2.00D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711881995864 IErMin= 7 ErrMin= 2.00D-06 - ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.37D-10 BMatP= 8.98D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.514D-02 0.822D-01 0.102D+00-0.273D-01-0.443D+00-0.406D+00 - Coeff-Com: 0.170D+01 - Coeff: -0.514D-02 0.822D-01 0.102D+00-0.273D-01-0.443D+00-0.406D+00 - Coeff: 0.170D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.29D-07 MaxDP=1.67D-05 DE=-3.58D-09 OVMax= 1.14D-04 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711881998268 Delta-E= -0.000000002404 Rises=F Damp=F - DIIS: error= 1.33D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711881998268 IErMin= 8 ErrMin= 1.33D-06 - ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.24D-10 BMatP= 4.37D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.135D-02-0.699D-01-0.451D-01 0.309D+00 0.429D+00-0.821D+00 - Coeff-Com: -0.158D+01 0.278D+01 - Coeff: 0.135D-02-0.699D-01-0.451D-01 0.309D+00 0.429D+00-0.821D+00 - Coeff: -0.158D+01 0.278D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.91D-07 MaxDP=2.58D-05 DE=-2.40D-09 OVMax= 1.71D-04 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711882000132 Delta-E= -0.000000001864 Rises=F Damp=F - DIIS: error= 3.39D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711882000132 IErMin= 9 ErrMin= 3.39D-07 - ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.08D-11 BMatP= 2.24D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.140D-02-0.304D-01-0.259D-01 0.450D-01 0.186D+00-0.436D-01 - Coeff-Com: -0.646D+00 0.445D+00 0.107D+01 - Coeff: 0.140D-02-0.304D-01-0.259D-01 0.450D-01 0.186D+00-0.436D-01 - Coeff: -0.646D+00 0.445D+00 0.107D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.30D-07 MaxDP=6.93D-06 DE=-1.86D-09 OVMax= 4.51D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711882000264 Delta-E= -0.000000000131 Rises=F Damp=F - DIIS: error= 8.75D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711882000264 IErMin=10 ErrMin= 8.75D-08 - ErrMax= 8.75D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.55D-12 BMatP= 3.08D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.398D-04 0.837D-02 0.479D-02-0.662D-01-0.505D-01 0.186D+00 - Coeff-Com: 0.206D+00-0.552D+00 0.320D+00 0.944D+00 - Coeff: 0.398D-04 0.837D-02 0.479D-02-0.662D-01-0.505D-01 0.186D+00 - Coeff: 0.206D+00-0.552D+00 0.320D+00 0.944D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.72D-08 MaxDP=1.92D-06 DE=-1.31D-10 OVMax= 1.26D-05 - - Cycle 22 Pass 1 IDiag 1: - E= -230.711882000275 Delta-E= -0.000000000011 Rises=F Damp=F - DIIS: error= 1.74D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711882000275 IErMin=11 ErrMin= 1.74D-08 - ErrMax= 1.74D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.24D-13 BMatP= 5.55D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.163D-03 0.438D-02 0.370D-02-0.111D-01-0.255D-01 0.215D-01 - Coeff-Com: 0.847D-01-0.850D-01-0.973D-01 0.446D-01 0.106D+01 - Coeff: -0.163D-03 0.438D-02 0.370D-02-0.111D-01-0.255D-01 0.215D-01 - Coeff: 0.847D-01-0.850D-01-0.973D-01 0.446D-01 0.106D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.41D-09 MaxDP=1.78D-07 DE=-1.13D-11 OVMax= 1.13D-06 - - SCF Done: E(UM062X) = -230.711882000 A.U. after 22 cycles - NFock= 22 Conv=0.44D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - = 0.000000000000E+00 - KE= 2.294923237588D+02 PE=-7.856672023978D+02 EE= 2.032016689858D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:02:51 2019, MaxMem= 671088640 cpu: 693.4 elap: 51.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.41D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709316 working-precision words and 3277 shell-pairs - IPart= 0 NShTot= 3277 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - IPart= 0 NShTot= 208 NBatch= 62 AvBLen= 3.4 - IPart= 4 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 1 NShTot= 203 NBatch= 57 AvBLen= 3.6 - IPart= 3 NShTot= 190 NBatch= 48 AvBLen= 4.0 - IPart= 5 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 6 NShTot= 174 NBatch= 33 AvBLen= 5.3 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 7 NShTot= 170 NBatch= 29 AvBLen= 5.9 - IPart= 15 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 2 NShTot= 192 NBatch= 49 AvBLen= 3.9 - IPart= 18 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 10 NShTot= 164 NBatch= 26 AvBLen= 6.3 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 11 NShTot= 160 NBatch= 25 AvBLen= 6.4 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475066 working-precision words and 3162 shell-pairs - PRISM was handed 33475066 working-precision words and 3162 shell-pairs - PRISM was handed 33475066 working-precision words and 3162 shell-pairs - PRISM was handed 33475066 working-precision words and 3162 shell-pairs - PRISM was handed 33475066 working-precision words and 3162 shell-pairs - PRISM was handed 33475066 working-precision words and 3162 shell-pairs - PRISM was handed 33475066 working-precision words and 3162 shell-pairs - PRISM was handed 33475066 working-precision words and 3162 shell-pairs - PRISM was handed 33475066 working-precision words and 3162 shell-pairs - PRISM was handed 33475066 working-precision words and 3162 shell-pairs - PRISM was handed 33475066 working-precision words and 3162 shell-pairs - PRISM was handed 33475066 working-precision words and 3162 shell-pairs - PRISM was handed 33475066 working-precision words and 3162 shell-pairs - PRISM was handed 33475066 working-precision words and 3162 shell-pairs - PRISM was handed 33475066 working-precision words and 3162 shell-pairs - PRISM was handed 33475066 working-precision words and 3162 shell-pairs - PRISM was handed 33475066 working-precision words and 3162 shell-pairs - PRISM was handed 33475066 working-precision words and 3162 shell-pairs - PRISM was handed 33475066 working-precision words and 3162 shell-pairs - PRISM was handed 33475066 working-precision words and 3162 shell-pairs - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 8 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 0 NShTot= 2134 NBatch= 194 AvBLen= 11.0 - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 3 NShTot= 1914 NBatch= 174 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 4 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 7 NShTot= 1771 NBatch= 161 AvBLen= 11.0 - IPart= 18 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 17 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 15 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 16 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 14 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.318697444405D-01 Y= 1.054136891925D-01 Z= 6.019066170042D-01 - I= 1 X= 3.890473049764D-02 Y= -2.308241446181D+00 Z= 8.963514468553D+00 - I= 2 X= -3.442431279051D+00 Y= 1.705800529519D+00 Z= -1.127750679297D+01 - I= 3 X= 2.748658069100D+00 Y= 2.335971086975D+00 Z= 2.613059993756D-01 - I= 4 X= 2.526377335480D+00 Y= -2.523171979663D+00 Z= -1.656906239036D-01 - I= 5 X= 1.814357125906D+00 Y= 1.053048032428D+00 Z= 2.114411515879D+00 - I= 6 X= -2.015415970079D+00 Y= 1.811825377698D+00 Z= 4.152874341444D-01 - I= 7 X= 1.378575159071D+00 Y= 1.437639569121D+00 Z= -2.219070926779D+00 - I= 8 X= -9.080364860323D-01 Y= -1.513052765036D+00 Z= 2.244940503620D+00 - I= 9 X= 2.621105499704D+00 Y= -1.589363351491D+00 Z= -3.174837715926D-01 - I= 10 X= -3.559682017783D+00 Y= 7.375654644229D-01 Z= 2.273325059744D+00 - I= 11 X= -1.202412166814D+00 Y= -1.148020517793D+00 Z= -2.293032866071D+00 - Leave Link 701 at Thu May 23 14:02:52 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:02:52 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731602 working-precision words and 3280 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5380840 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - IPart= 13 NShTot= 257488 NShNF= 257488 NShFF= 0 MinMC= 7 - NShCPU= 257488 NBCPU= 5600 AvBCPU= 46.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 235395 NShNF= 235395 NShFF= 0 MinMC= 7 - NShCPU= 235395 NBCPU= 5292 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 243210 NShNF= 243210 NShFF= 0 MinMC= 7 - NShCPU= 243210 NBCPU= 5807 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 245346 NShNF= 245346 NShFF= 0 MinMC= 7 - NShCPU= 245346 NBCPU= 5506 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 222989 NShNF= 222989 NShFF= 0 MinMC= 7 - NShCPU= 222989 NBCPU= 5170 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 249766 NShNF= 249766 NShFF= 0 MinMC= 7 - NShCPU= 249766 NBCPU= 5838 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 250103 NShNF= 250103 NShFF= 0 MinMC= 7 - NShCPU= 250103 NBCPU= 6036 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 252565 NShNF= 252565 NShFF= 0 MinMC= 7 - NShCPU= 252565 NBCPU= 5929 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 246860 NShNF= 246860 NShFF= 0 MinMC= 7 - NShCPU= 246860 NBCPU= 5862 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 114221 NShNF= 114221 NShFF= 0 MinMC= 7 - NShCPU= 114221 NBCPU= 3040 AvBCPU= 37.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 246107 NShNF= 246107 NShFF= 0 MinMC= 7 - NShCPU= 246107 NBCPU= 5606 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 240188 NShNF= 240188 NShFF= 0 MinMC= 7 - NShCPU= 240188 NBCPU= 5827 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 246056 NShNF= 246056 NShFF= 0 MinMC= 7 - NShCPU= 246056 NBCPU= 6067 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 135615 NShNF= 135615 NShFF= 0 MinMC= 7 - NShCPU= 135615 NBCPU= 2915 AvBCPU= 46.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 226588 NShNF= 226588 NShFF= 0 MinMC= 7 - NShCPU= 226588 NBCPU= 5030 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 128721 NShNF= 128721 NShFF= 0 MinMC= 7 - NShCPU= 128721 NBCPU= 2999 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 115517 NShNF= 115517 NShFF= 0 MinMC= 7 - NShCPU= 115517 NBCPU= 3085 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 218024 NShNF= 218024 NShFF= 0 MinMC= 7 - NShCPU= 218024 NBCPU= 5326 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 222293 NShNF= 222293 NShFF= 0 MinMC= 7 - NShCPU= 222293 NBCPU= 5476 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 221415 NShNF= 221415 NShFF= 0 MinMC= 7 - NShCPU= 221415 NBCPU= 5370 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5786625 LenVP= 33471058 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 10 10963 of 11856 points in 12 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11737 of 12846 points in 11 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 13243 of 15108 points in 16 batches and 102 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 12058 of 12852 points in 11 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 9433 of 10458 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11831 of 12874 points in 12 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 6876 of 7740 points in 9 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 7294 of 7768 points in 7 batches and 36 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 12299 of 13240 points in 13 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 14972 of 16912 points in 17 batches and 103 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10556 of 11308 points in 10 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 13531 of 15288 points in 14 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 12442 of 13892 points in 13 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11694 of 12924 points in 13 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 9916 of 10662 points in 11 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 13840 of 15368 points in 15 batches and 99 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 17519 of 19886 points in 14 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 6683 of 7108 points in 7 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 7560 of 8042 points in 7 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10484 of 10922 points in 7 batches and 38 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.318697444405D-01 Y= 1.054136891925D-01 Z= 6.019066170042D-01 - I= 1 X= -4.231102942670D-03 Y= 1.574361213839D-03 Z= -8.909081612067D-04 - I= 2 X= 2.877715890115D-03 Y= -5.879003557328D-04 Z= -2.948900644256D-03 - I= 3 X= -2.876912116045D-05 Y= 1.081444653117D-04 Z= -7.538148526171D-05 - I= 4 X= -4.484191779941D-05 Y= -2.778405160546D-04 Z= -3.277140308425D-05 - I= 5 X= 9.767256149429D-06 Y= 2.380196013707D-05 Z= -3.465185403906D-05 - I= 6 X= -2.218629785600D-04 Y= -4.179631003653D-05 Z= 1.795019244953D-04 - I= 7 X= -9.305544906435D-05 Y= -4.385256314232D-05 Z= -4.769571775043D-05 - I= 8 X= 1.884850387768D-05 Y= -4.085940849596D-05 Z= 4.339708549583D-05 - I= 9 X= 1.307890708135D-05 Y= -3.782921856033D-05 Z= 1.901137275940D-04 - I= 10 X= 1.625290957738D-03 Y= -9.013369057638D-04 Z= 3.804683371906D-03 - I= 11 X= 7.493089429045D-05 Y= 2.251076384709D-04 Z= -1.873868438635D-04 - Leave Link 703 at Thu May 23 14:02:55 2019, MaxMem= 671088640 cpu: 73.4 elap: 3.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.31869744D-01 1.05413689D-01 6.01906617D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.004231103 0.001574361 -0.000890908 - 2 8 0.002877716 -0.000587900 -0.002948901 - 3 6 -0.000028769 0.000108144 -0.000075381 - 4 6 -0.000044842 -0.000277841 -0.000032771 - 5 1 0.000009767 0.000023802 -0.000034652 - 6 1 -0.000221863 -0.000041796 0.000179502 - 7 1 -0.000093055 -0.000043853 -0.000047696 - 8 1 0.000018849 -0.000040859 0.000043397 - 9 1 0.000013079 -0.000037829 0.000190114 - 10 1 0.001625291 -0.000901337 0.003804683 - 11 1 0.000074931 0.000225108 -0.000187387 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.004231103 RMS 0.001311447 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.003911874 -0.001167533 0.002123363 - 2 8 0.002228500 -0.002664768 -0.002292529 - 3 6 -0.000017299 -0.000109333 0.000077151 - 4 6 -0.000104244 0.000079721 -0.000251113 - 5 1 0.000009089 -0.000041679 0.000006552 - 6 1 -0.000196480 0.000194990 0.000081030 - 7 1 -0.000106023 -0.000021287 -0.000034107 - 8 1 0.000016482 0.000054551 -0.000025703 - 9 1 0.000033353 0.000188806 0.000031385 - 10 1 0.001958523 0.003750447 0.000167113 - 11 1 0.000089971 -0.000263915 0.000116858 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003911874 RMS 0.001311447 - Final forces over variables, Energy=-2.30711882D+02: - 1.84635255D-03-1.49351387D-04 8.45247202D-05-3.19527393D-04 - -2.42312889D-05-5.72466190D-05 3.78173203D-05 2.15770457D-04 - -3.05836216D-06-2.04669940D-04 3.52120145D-03-2.60880648D-03 - 1.33828023D-03-3.36699110D-05 5.00431364D-05-7.28886046D-05 - 3.56494313D-06 2.63968023D-05 3.00391589D-05 1.89830756D-04 - -1.77768926D-04-2.91912190D-04 3.67848275D-06 1.91714412D-05 - 2.73734977D-04 1.03345877D-04 4.63380437D-04-7.41519601D-04 - 1.09691022D-04-5.28956200D-06-1.87252706D-05-4.88582884D-05 - -2.10827099D-05-3.45184185D-05-6.46514363D-05-4.40975385D-05 - -5.75332471D-05-8.76662649D-05-2.45346867D-04-1.76392658D-04 - -2.17815140D-05 - Leave Link 716 at Thu May 23 14:02:55 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.004725939 RMS 0.001068624 - Search for a saddle point. - Step number 31 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 30 31 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00230 -0.00007 0.00140 0.00201 0.00318 - Eigenvalues --- 0.01135 0.02038 0.03565 0.04468 0.04523 - Eigenvalues --- 0.04559 0.09044 0.11449 0.11516 0.11917 - Eigenvalues --- 0.12519 0.16175 0.16955 0.29831 0.33719 - Eigenvalues --- 0.33918 0.34283 0.34899 0.35147 0.36586 - Eigenvalues --- 0.48465 0.52597 - Eigenvectors required to have negative eigenvalues: - D3 D2 R3 D1 A3 - 1 -0.72182 -0.53942 0.22438 -0.22275 -0.18638 - D14 D13 A1 D15 A16 - 1 -0.10027 -0.09836 -0.09741 -0.09512 -0.05661 - Eigenvalue 2 is -7.30D-05 should be greater than 0.000000 Eigenvector: - R3 D2 D1 A16 D15 - 1 -0.55577 -0.53649 0.51326 0.21548 0.16324 - D14 D13 A2 A1 A3 - 1 0.16294 0.16252 0.09952 -0.02561 0.02397 - RFO step: Lambda0=3.437253712D-04 Lambda=-7.09396363D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.07934235 RMS(Int)= 0.03629969 - Iteration 2 RMS(Cart)= 0.01077641 RMS(Int)= 0.00221630 - Iteration 3 RMS(Cart)= 0.00079797 RMS(Int)= 0.00169135 - Iteration 4 RMS(Cart)= 0.00001759 RMS(Int)= 0.00169130 - Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00169130 - ITry= 1 IFail=0 DXMaxC= 1.71D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47315 -0.00270 0.00000 -0.00053 -0.00053 2.47262 - R2 1.83771 0.00022 0.00000 -0.00010 -0.00010 1.83761 - R3 5.74637 0.00021 0.00000 -0.22821 -0.22821 5.51816 - R4 2.87941 -0.00002 0.00000 -0.00034 -0.00034 2.87907 - R5 2.05991 0.00001 0.00000 -0.00003 -0.00003 2.05988 - R6 2.05823 -0.00020 0.00000 0.00018 0.00018 2.05841 - R7 2.05938 0.00002 0.00000 -0.00003 -0.00003 2.05935 - R8 2.05905 -0.00004 0.00000 0.00004 0.00004 2.05909 - R9 2.05975 -0.00001 0.00000 -0.00009 -0.00009 2.05966 - R10 2.05806 0.00010 0.00000 -0.00022 -0.00022 2.05784 - A1 1.87756 -0.00473 0.00000 -0.03867 -0.03140 1.84617 - A2 1.15851 0.00313 0.00000 0.04321 0.05043 1.20894 - A3 2.98836 -0.00229 0.00000 -0.04422 -0.04743 2.94093 - A4 1.94436 -0.00008 0.00000 0.00039 0.00039 1.94474 - A5 1.93393 0.00020 0.00000 0.00057 0.00057 1.93450 - A6 1.94060 0.00003 0.00000 -0.00015 -0.00015 1.94045 - A7 1.88316 -0.00002 0.00000 0.00020 0.00020 1.88337 - A8 1.87955 -0.00003 0.00000 -0.00008 -0.00008 1.87946 - A9 1.87958 -0.00011 0.00000 -0.00098 -0.00098 1.87860 - A10 1.93857 0.00009 0.00000 0.00097 0.00097 1.93954 - A11 1.94292 -0.00035 0.00000 -0.00039 -0.00039 1.94253 - A12 1.93240 0.00055 0.00000 -0.00109 -0.00109 1.93131 - A13 1.88210 0.00012 0.00000 0.00060 0.00060 1.88271 - A14 1.87680 -0.00024 0.00000 0.00073 0.00073 1.87752 - A15 1.88863 -0.00019 0.00000 -0.00078 -0.00078 1.88785 - A16 1.57740 0.00095 0.00000 0.11335 0.11335 1.69074 - D1 0.79141 -0.00021 0.00000 0.30575 0.30533 1.09673 - D2 2.56306 -0.00001 0.00000 0.00553 0.00642 2.56949 - D3 -2.88682 -0.00010 0.00000 0.33073 0.32984 -2.55698 - D4 1.07097 -0.00007 0.00000 -0.01485 -0.01485 1.05612 - D5 -1.02661 -0.00005 0.00000 -0.01601 -0.01601 -1.04263 - D6 -3.12830 0.00006 0.00000 -0.01403 -0.01403 3.14086 - D7 -1.02579 -0.00012 0.00000 -0.01576 -0.01576 -1.04154 - D8 -3.12337 -0.00011 0.00000 -0.01692 -0.01692 -3.14029 - D9 1.05813 -0.00000 0.00000 -0.01493 -0.01493 1.04320 - D10 -3.11553 -0.00013 0.00000 -0.01480 -0.01480 -3.13033 - D11 1.07007 -0.00012 0.00000 -0.01596 -0.01596 1.05411 - D12 -1.03161 -0.00001 0.00000 -0.01398 -0.01398 -1.04559 - D13 -1.28041 -0.00051 0.00000 0.02305 0.02305 -1.25736 - D14 0.84031 -0.00022 0.00000 0.02405 0.02405 0.86436 - D15 2.86904 -0.00030 0.00000 0.02473 0.02473 2.89378 - Item Value Threshold Converged? - Maximum Force 0.004726 0.000450 NO - RMS Force 0.001069 0.000300 NO - Maximum Displacement 0.170785 0.001800 NO - RMS Displacement 0.078599 0.001200 NO - Predicted change in Energy=-2.119282D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:02:55 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.346675 -0.713746 -0.568300 - 2 8 0 1.594105 0.541190 -0.292689 - 3 6 0 -1.949085 0.225055 -0.347008 - 4 6 0 -1.446833 -0.268716 1.003957 - 5 1 0 -2.795918 -0.365332 -0.697011 - 6 1 0 -1.163492 0.162438 -1.098952 - 7 1 0 -2.270782 1.264765 -0.291418 - 8 1 0 -1.114837 -1.304843 0.944755 - 9 1 0 -2.227780 -0.210518 1.762027 - 10 1 0 2.122492 -1.034633 -1.058959 - 11 1 0 -0.601164 0.328767 1.341145 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308452 0.000000 - 3 C 3.434000 3.557680 0.000000 - 4 C 3.236315 3.403608 1.523540 0.000000 - 5 H 4.159212 4.500840 1.090040 2.173168 0.000000 - 6 H 2.711131 2.897904 1.089265 2.165272 1.762077 - 7 H 4.132453 3.932037 1.089759 2.169897 1.759969 - 8 H 2.949199 3.503923 2.169149 1.089626 2.530635 - 9 H 4.296557 4.403831 2.171502 1.089924 2.528561 - 10 H 0.972423 1.830186 4.321044 4.193130 4.976920 - 11 H 2.920084 2.744766 2.162754 1.088962 3.074541 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758786 0.000000 - 8 H 2.516351 3.076884 0.000000 - 9 H 3.075225 2.528822 1.761852 0.000000 - 10 H 3.497466 5.017689 3.816829 5.249952 0.000000 - 11 H 2.509571 2.515746 1.757745 1.764611 3.877842 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 5.09D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.589267 -0.087907 0.581652 - 2 8 0 -1.713934 0.132415 -0.702078 - 3 6 0 1.707281 0.727442 0.071429 - 4 6 0 1.504982 -0.775866 -0.071087 - 5 1 0 2.426411 0.959742 0.856971 - 6 1 0 0.769302 1.222926 0.318791 - 7 1 0 2.077093 1.164598 -0.855775 - 8 1 0 1.124482 -1.210298 0.852912 - 9 1 0 2.439647 -1.279511 -0.317419 - 10 1 0 -2.469279 0.070626 0.963820 - 11 1 0 0.784371 -0.993605 -0.857946 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8361631 2.6445093 2.5829832 - Leave Link 202 at Thu May 23 14:02:55 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.6440896643 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:02:55 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.05D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:02:56 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:02:56 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999913 -0.010714 -0.006850 0.003517 Ang= -1.51 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652983002755 - Leave Link 401 at Thu May 23 14:02:57 2019, MaxMem= 671088640 cpu: 15.6 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.706758457970 - DIIS: error= 5.47D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.706758457970 IErMin= 1 ErrMin= 5.47D-03 - ErrMax= 5.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-02 BMatP= 1.60D-02 - IDIUse=3 WtCom= 9.45D-01 WtEn= 5.47D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.986 Goal= None Shift= 0.000 - GapD= 0.986 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.72D-04 MaxDP=7.88D-03 OVMax= 1.75D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711647346801 Delta-E= -0.004888888831 Rises=F Damp=F - DIIS: error= 7.54D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711647346801 IErMin= 2 ErrMin= 7.54D-04 - ErrMax= 7.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-04 BMatP= 1.60D-02 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.54D-03 - Coeff-Com: -0.123D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.122D+00 0.112D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=7.49D-05 MaxDP=2.36D-03 DE=-4.89D-03 OVMax= 9.57D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711902156839 Delta-E= -0.000254810038 Rises=F Damp=F - DIIS: error= 5.13D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711902156839 IErMin= 3 ErrMin= 5.13D-04 - ErrMax= 5.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 4.61D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.13D-03 - Coeff-Com: -0.627D-01 0.466D+00 0.597D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.624D-01 0.464D+00 0.599D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.28D-05 MaxDP=9.19D-04 DE=-2.55D-04 OVMax= 4.24D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711941151720 Delta-E= -0.000038994881 Rises=F Damp=F - DIIS: error= 3.68D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711941151720 IErMin= 4 ErrMin= 3.68D-04 - ErrMax= 3.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-05 BMatP= 1.74D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.68D-03 - Coeff-Com: 0.844D-02-0.142D+00 0.343D+00 0.791D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.841D-02-0.142D+00 0.342D+00 0.792D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.13D-05 MaxDP=9.01D-04 DE=-3.90D-05 OVMax= 6.23D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711972964449 Delta-E= -0.000031812730 Rises=F Damp=F - DIIS: error= 2.43D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711972964449 IErMin= 5 ErrMin= 2.43D-04 - ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-06 BMatP= 5.72D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 - Coeff-Com: 0.387D-02-0.227D-01-0.810D-01-0.799D-01 0.118D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.386D-02-0.226D-01-0.808D-01-0.798D-01 0.118D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.93D-05 MaxDP=1.02D-03 DE=-3.18D-05 OVMax= 6.66D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711993855927 Delta-E= -0.000020891478 Rises=F Damp=F - DIIS: error= 2.13D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711993855927 IErMin= 6 ErrMin= 2.13D-04 - ErrMax= 2.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-06 BMatP= 7.75D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03 - Coeff-Com: -0.842D-02 0.121D+00-0.207D+00-0.549D+00-0.722D+00 0.237D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.840D-02 0.120D+00-0.206D+00-0.548D+00-0.720D+00 0.236D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.45D-05 MaxDP=2.41D-03 DE=-2.09D-05 OVMax= 1.55D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.712029111138 Delta-E= -0.000035255211 Rises=F Damp=F - DIIS: error= 1.33D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712029111138 IErMin= 7 ErrMin= 1.33D-04 - ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 5.30D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 - Coeff-Com: -0.525D-02 0.547D-01-0.186D-01-0.132D+00-0.875D+00 0.710D+00 - Coeff-Com: 0.127D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.525D-02 0.546D-01-0.186D-01-0.132D+00-0.874D+00 0.709D+00 - Coeff: 0.127D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.47D-05 MaxDP=1.92D-03 DE=-3.53D-05 OVMax= 1.21D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.712044440763 Delta-E= -0.000015329625 Rises=F Damp=F - DIIS: error= 6.68D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712044440763 IErMin= 8 ErrMin= 6.68D-05 - ErrMax= 6.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-07 BMatP= 2.35D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.314D-02-0.519D-01 0.104D+00 0.259D+00 0.257D+00-0.123D+01 - Coeff-Com: 0.280D+00 0.138D+01 - Coeff: 0.314D-02-0.519D-01 0.104D+00 0.259D+00 0.257D+00-0.123D+01 - Coeff: 0.280D+00 0.138D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.70D-05 MaxDP=1.52D-03 DE=-1.53D-05 OVMax= 9.40D-03 - - Cycle 9 Pass 0 IDiag 1: - E= -230.712048920614 Delta-E= -0.000004479852 Rises=F Damp=F - DIIS: error= 1.20D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712048920614 IErMin= 9 ErrMin= 1.20D-05 - ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-08 BMatP= 6.90D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.983D-04 0.376D-02-0.147D-01-0.369D-01 0.510D-01 0.133D+00 - Coeff-Com: -0.189D+00-0.207D+00 0.126D+01 - Coeff: -0.983D-04 0.376D-02-0.147D-01-0.369D-01 0.510D-01 0.133D+00 - Coeff: -0.189D+00-0.207D+00 0.126D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.75D-06 MaxDP=2.17D-04 DE=-4.48D-06 OVMax= 1.29D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 10 Pass 1 IDiag 1: - E= -230.712029992310 Delta-E= 0.000018928304 Rises=F Damp=F - DIIS: error= 2.31D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712029992310 IErMin= 1 ErrMin= 2.31D-05 - ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-07 BMatP= 5.92D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.75D-06 MaxDP=2.17D-04 DE= 1.89D-05 OVMax= 1.21D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712030121315 Delta-E= -0.000000129005 Rises=F Damp=F - DIIS: error= 3.19D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712030121315 IErMin= 2 ErrMin= 3.19D-06 - ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 5.92D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.676D-01 0.107D+01 - Coeff: -0.676D-01 0.107D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.47D-07 MaxDP=2.35D-05 DE=-1.29D-07 OVMax= 2.64D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712030125729 Delta-E= -0.000000004414 Rises=F Damp=F - DIIS: error= 1.80D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712030125729 IErMin= 3 ErrMin= 1.80D-06 - ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 1.10D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.287D-01 0.261D+00 0.767D+00 - Coeff: -0.287D-01 0.261D+00 0.767D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.50D-07 MaxDP=5.23D-06 DE=-4.41D-09 OVMax= 9.31D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712030126383 Delta-E= -0.000000000654 Rises=F Damp=F - DIIS: error= 9.64D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712030126383 IErMin= 4 ErrMin= 9.64D-07 - ErrMax= 9.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-10 BMatP= 2.42D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.327D-02-0.119D+00 0.295D+00 0.821D+00 - Coeff: 0.327D-02-0.119D+00 0.295D+00 0.821D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.85D-08 MaxDP=2.70D-06 DE=-6.54D-10 OVMax= 7.87D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712030126606 Delta-E= -0.000000000223 Rises=F Damp=F - DIIS: error= 6.06D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712030126606 IErMin= 5 ErrMin= 6.06D-07 - ErrMax= 6.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 7.46D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.505D-02-0.898D-01 0.545D-01 0.390D+00 0.640D+00 - Coeff: 0.505D-02-0.898D-01 0.545D-01 0.390D+00 0.640D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.78D-08 MaxDP=9.85D-07 DE=-2.23D-10 OVMax= 4.66D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712030126648 Delta-E= -0.000000000042 Rises=F Damp=F - DIIS: error= 2.88D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712030126648 IErMin= 6 ErrMin= 2.88D-07 - ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-11 BMatP= 1.57D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.608D-03 0.135D-02-0.609D-01-0.975D-01 0.305D+00 0.851D+00 - Coeff: 0.608D-03 0.135D-02-0.609D-01-0.975D-01 0.305D+00 0.851D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.66D-08 MaxDP=4.36D-07 DE=-4.21D-11 OVMax= 2.74D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.712030126666 Delta-E= -0.000000000018 Rises=F Damp=F - DIIS: error= 1.05D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712030126666 IErMin= 7 ErrMin= 1.05D-07 - ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-12 BMatP= 3.97D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.609D-03 0.150D-01-0.210D-01-0.914D-01-0.152D-01 0.107D+00 - Coeff-Com: 0.101D+01 - Coeff: -0.609D-03 0.150D-01-0.210D-01-0.914D-01-0.152D-01 0.107D+00 - Coeff: 0.101D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.88D-09 MaxDP=3.53D-07 DE=-1.80D-11 OVMax= 1.58D-06 - - SCF Done: E(UM062X) = -230.712030127 A.U. after 16 cycles - NFock= 16 Conv=0.79D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - = 0.000000000000E+00 - KE= 2.294983186665D+02 PE=-7.844312876284D+02 EE= 2.025768491710D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:03:34 2019, MaxMem= 671088640 cpu: 501.0 elap: 37.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 7.88D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709902 working-precision words and 3269 shell-pairs - IPart= 0 NShTot= 3269 NBatch= 62 AvBLen= 52.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - IPart= 0 NShTot= 207 NBatch= 61 AvBLen= 3.4 - IPart= 4 NShTot= 180 NBatch= 37 AvBLen= 4.9 - IPart= 3 NShTot= 190 NBatch= 47 AvBLen= 4.0 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 2 NShTot= 192 NBatch= 49 AvBLen= 3.9 - IPart= 7 NShTot= 172 NBatch= 30 AvBLen= 5.7 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 14 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 18 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 15 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 10 NShTot= 166 NBatch= 26 AvBLen= 6.4 - IPart= 11 NShTot= 163 NBatch= 26 AvBLen= 6.3 - IPart= 1 NShTot= 202 NBatch= 57 AvBLen= 3.5 - IPart= 8 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475524 working-precision words and 3146 shell-pairs - PRISM was handed 33475524 working-precision words and 3146 shell-pairs - PRISM was handed 33475524 working-precision words and 3146 shell-pairs - PRISM was handed 33475524 working-precision words and 3146 shell-pairs - PRISM was handed 33475524 working-precision words and 3146 shell-pairs - PRISM was handed 33475524 working-precision words and 3146 shell-pairs - PRISM was handed 33475524 working-precision words and 3146 shell-pairs - PRISM was handed 33475524 working-precision words and 3146 shell-pairs - PRISM was handed 33475524 working-precision words and 3146 shell-pairs - PRISM was handed 33475524 working-precision words and 3146 shell-pairs - PRISM was handed 33475524 working-precision words and 3146 shell-pairs - PRISM was handed 33475524 working-precision words and 3146 shell-pairs - PRISM was handed 33475524 working-precision words and 3146 shell-pairs - PRISM was handed 33475524 working-precision words and 3146 shell-pairs - PRISM was handed 33475524 working-precision words and 3146 shell-pairs - PRISM was handed 33475524 working-precision words and 3146 shell-pairs - PRISM was handed 33475524 working-precision words and 3146 shell-pairs - PRISM was handed 33475524 working-precision words and 3146 shell-pairs - PRISM was handed 33475524 working-precision words and 3146 shell-pairs - PRISM was handed 33475524 working-precision words and 3146 shell-pairs - IPart= 4 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 3 NShTot= 1892 NBatch= 172 AvBLen= 11.0 - IPart= 13 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 0 NShTot= 2123 NBatch= 193 AvBLen= 11.0 - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.147971472337D-01 Y= 5.143503565564D-02 Z= 6.167650589079D-01 - I= 1 X= 6.776403237769D-01 Y= -2.241734312048D+00 Z= 8.890443332670D+00 - I= 2 X= -3.899953265172D+00 Y= 1.943090338552D+00 Z= -1.113024402011D+01 - I= 3 X= 2.699364989498D+00 Y= 2.285188960371D+00 Z= 2.768763451961D-01 - I= 4 X= 2.449581551335D+00 Y= -2.521790203127D+00 Z= -2.239847507167D-01 - I= 5 X= 2.026222970653D+00 Y= 9.489256513948D-01 Z= 1.955900742317D+00 - I= 6 X= -1.915224238852D+00 Y= 1.840731465973D+00 Z= 6.998573735406D-01 - I= 7 X= 1.183412174331D+00 Y= 1.472422307009D+00 Z= -2.286285976278D+00 - I= 8 X= -7.112152007079D-01 Y= -1.534272125144D+00 Z= 2.314778092135D+00 - I= 9 X= 2.521309929132D+00 Y= -1.628887643569D+00 Z= -6.487819826663D-01 - I= 10 X= -3.591414677960D+00 Y= 4.976010911517D-01 Z= 2.274238109478D+00 - I= 11 X= -1.439724556034D+00 Y= -1.061275530563D+00 Z= -2.122797265571D+00 - Leave Link 701 at Thu May 23 14:03:34 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:03:34 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732292 working-precision words and 3270 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5348085 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471396 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471396 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471396 working-precision words and 3270 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471396 working-precision words and 3270 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471396 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471396 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471396 working-precision words and 3270 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471396 working-precision words and 3270 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471396 working-precision words and 3270 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471396 working-precision words and 3270 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471396 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471396 working-precision words and 3270 shell-pairs - PrismC was handed 33471396 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471396 working-precision words and 3270 shell-pairs - PrismC was handed 33471396 working-precision words and 3270 shell-pairs - PrismC was handed 33471396 working-precision words and 3270 shell-pairs - PrismC was handed 33471396 working-precision words and 3270 shell-pairs - PrismC was handed 33471396 working-precision words and 3270 shell-pairs - PrismC was handed 33471396 working-precision words and 3270 shell-pairs - PrismC was handed 33471396 working-precision words and 3270 shell-pairs - IPart= 9 NShTot= 176825 NShNF= 176825 NShFF= 0 MinMC= 7 - NShCPU= 176825 NBCPU= 4721 AvBCPU= 37.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 321366 NShNF= 321366 NShFF= 0 MinMC= 7 - NShCPU= 321366 NBCPU= 7349 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 184994 NShNF= 184994 NShFF= 0 MinMC= 7 - NShCPU= 184994 NBCPU= 4400 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 187405 NShNF= 187405 NShFF= 0 MinMC= 7 - NShCPU= 187405 NBCPU= 4299 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 211978 NShNF= 211978 NShFF= 0 MinMC= 7 - NShCPU= 211978 NBCPU= 4832 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 229589 NShNF= 229589 NShFF= 0 MinMC= 7 - NShCPU= 229589 NBCPU= 4855 AvBCPU= 47.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 178843 NShNF= 178843 NShFF= 0 MinMC= 7 - NShCPU= 178843 NBCPU= 4519 AvBCPU= 39.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 212836 NShNF= 212836 NShFF= 0 MinMC= 7 - NShCPU= 212836 NBCPU= 5224 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 214385 NShNF= 214385 NShFF= 0 MinMC= 7 - NShCPU= 214385 NBCPU= 4955 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 234385 NShNF= 234385 NShFF= 0 MinMC= 7 - NShCPU= 234385 NBCPU= 4796 AvBCPU= 48.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 183707 NShNF= 183707 NShFF= 0 MinMC= 7 - NShCPU= 183707 NBCPU= 4902 AvBCPU= 37.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 184183 NShNF= 184183 NShFF= 0 MinMC= 7 - NShCPU= 184183 NBCPU= 4896 AvBCPU= 37.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 189323 NShNF= 189323 NShFF= 0 MinMC= 7 - NShCPU= 189323 NBCPU= 4405 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 212568 NShNF= 212568 NShFF= 0 MinMC= 7 - NShCPU= 212568 NBCPU= 4808 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 205439 NShNF= 205439 NShFF= 0 MinMC= 7 - NShCPU= 205439 NBCPU= 4654 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 199200 NShNF= 199200 NShFF= 0 MinMC= 7 - NShCPU= 199200 NBCPU= 4633 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 185377 NShNF= 185377 NShFF= 0 MinMC= 7 - NShCPU= 185377 NBCPU= 4412 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 209332 NShNF= 209332 NShFF= 0 MinMC= 7 - NShCPU= 209332 NBCPU= 4864 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 214895 NShNF= 214895 NShFF= 0 MinMC= 7 - NShCPU= 214895 NBCPU= 5033 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 334564 NShNF= 334564 NShFF= 0 MinMC= 7 - NShCPU= 334564 NBCPU= 7768 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5755905 LenVP= 33471397 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 5 9309 of 10704 points in 12 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 9703 of 10802 points in 10 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 8776 of 9370 points in 8 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 9104 of 10072 points in 10 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10596 of 11322 points in 11 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 13353 of 15184 points in 13 batches and 91 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 17356 of 18964 points in 20 batches and 122 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 9684 of 10578 points in 10 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11559 of 12720 points in 12 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9578 of 10606 points in 9 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10508 of 11708 points in 11 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10418 of 11384 points in 10 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 17135 of 18922 points in 18 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10072 of 10648 points in 10 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10515 of 11364 points in 9 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 13407 of 15338 points in 15 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10969 of 12206 points in 12 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 12238 of 13760 points in 12 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10234 of 10564 points in 8 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10512 of 11140 points in 10 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.147971472337D-01 Y= 5.143503565564D-02 Z= 6.167650589079D-01 - I= 1 X= -3.659645636933D-05 Y= 9.279905065851D-05 Z= -1.593378531144D-04 - I= 2 X= -1.384276404184D-04 Y= -1.615698825701D-04 Z= -5.200511433046D-05 - I= 3 X= -2.121035349090D-05 Y= 1.351911838521D-05 Z= -2.326463090280D-05 - I= 4 X= -6.016920061835D-05 Y= -2.464571159009D-04 Z= 9.707411722323D-05 - I= 5 X= 3.052555349425D-05 Y= -2.387499570489D-06 Z= -2.544115207281D-05 - I= 6 X= 4.745624448521D-05 Y= 5.227850431222D-06 Z= 4.402587200869D-05 - I= 7 X= -3.133239643072D-05 Y= 3.064312121159D-06 Z= -1.195748976635D-05 - I= 8 X= -2.703375638502D-05 Y= -1.164016157484D-05 Z= 1.493664292473D-05 - I= 9 X= 3.946085938900D-06 Y= 1.067710417213D-05 Z= 4.097488389510D-05 - I= 10 X= 9.621867260545D-05 Y= 2.145577160828D-05 Z= 1.428198745046D-04 - I= 11 X= 1.366232471907D-04 Y= 2.753114522287D-04 Z= -6.782515046888D-05 - Leave Link 703 at Thu May 23 14:03:39 2019, MaxMem= 671088640 cpu: 91.4 elap: 4.6 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.14797147D-01 5.14350357D-02 6.16765059D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000036596 0.000092799 -0.000159338 - 2 8 -0.000138428 -0.000161570 -0.000052005 - 3 6 -0.000021210 0.000013519 -0.000023265 - 4 6 -0.000060169 -0.000246457 0.000097074 - 5 1 0.000030526 -0.000002387 -0.000025441 - 6 1 0.000047456 0.000005228 0.000044026 - 7 1 -0.000031332 0.000003064 -0.000011957 - 8 1 -0.000027034 -0.000011640 0.000014937 - 9 1 0.000003946 0.000010677 0.000040975 - 10 1 0.000096219 0.000021456 0.000142820 - 11 1 0.000136623 0.000275311 -0.000067825 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000275311 RMS 0.000094913 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000038775 -0.000181645 0.000028999 - 2 8 -0.000172304 0.000024589 -0.000132959 - 3 6 -0.000021103 -0.000025835 0.000007816 - 4 6 -0.000092833 0.000191876 -0.000168376 - 5 1 0.000025909 -0.000023510 -0.000018994 - 6 1 0.000052933 0.000035972 0.000011037 - 7 1 -0.000031464 -0.000010821 0.000005199 - 8 1 -0.000026564 0.000019526 0.000001587 - 9 1 0.000011244 0.000032811 0.000024607 - 10 1 0.000116410 0.000117308 0.000052947 - 11 1 0.000176548 -0.000180272 0.000188137 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000191876 RMS 0.000094913 - Final forces over variables, Energy=-2.30712030D+02: - -2.69810854D-03 2.15860434D-04 2.12786829D-04-1.61469334D-05 - 1.43052058D-05-2.02819139D-04 1.72767184D-05-4.11457307D-05 - -7.36441696D-06 9.57368490D-05-4.72593889D-03 3.13160310D-03 - -2.28617478D-03-8.04037851D-05 1.98077522D-04 3.15136522D-05 - -1.68075743D-05-2.65725571D-05-1.14475220D-04 9.06312718D-05 - -3.47410677D-04 5.53230232D-04 1.22465508D-04-2.38792038D-04 - -1.94644179D-04 9.46705144D-04-2.10012329D-04-1.24028047D-05 - -1.00571015D-04-6.59018893D-05-4.85616554D-05 5.62498283D-05 - -1.24495945D-04-1.07155711D-04-2.34422784D-06-1.32577348D-04 - -1.15237114D-04-1.04256302D-05-5.13252804D-04-2.20939165D-04 - -3.02337197D-04 - Leave Link 716 at Thu May 23 14:03:39 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000369800 RMS 0.000084628 - Search for a saddle point. - Step number 32 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 29 30 31 32 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00286 -0.00046 0.00117 0.00202 0.00343 - Eigenvalues --- 0.00986 0.02033 0.03564 0.04468 0.04523 - Eigenvalues --- 0.04559 0.09043 0.11473 0.11521 0.11917 - Eigenvalues --- 0.12518 0.16174 0.16955 0.29830 0.33719 - Eigenvalues --- 0.33918 0.34283 0.34899 0.35147 0.36586 - Eigenvalues --- 0.48465 0.52598 - Eigenvectors required to have negative eigenvalues: - D2 D3 A3 R3 A1 - 1 0.65993 0.64004 0.32287 -0.14075 0.10330 - D1 D14 D13 D15 A2 - 1 0.07033 0.05066 0.04852 0.04584 0.04131 - Eigenvalue 2 is -4.59D-04 should be greater than 0.000000 Eigenvector: - D1 R3 D2 D3 D14 - 1 0.64786 -0.45168 -0.43505 0.21604 0.18438 - D13 D15 A16 A2 A3 - 1 0.18352 0.18296 0.15766 0.11606 0.01471 - RFO step: Lambda0=6.331787715D-05 Lambda=-5.28261967D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.817 - Iteration 1 RMS(Cart)= 0.09249933 RMS(Int)= 0.03142017 - Iteration 2 RMS(Cart)= 0.02472798 RMS(Int)= 0.00171680 - Iteration 3 RMS(Cart)= 0.00162876 RMS(Int)= 0.00107514 - Iteration 4 RMS(Cart)= 0.00000348 RMS(Int)= 0.00107512 - Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00107512 - ITry= 1 IFail=0 DXMaxC= 3.04D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47262 -0.00004 0.00000 -0.00034 -0.00034 2.47227 - R2 1.83761 0.00003 0.00000 0.00030 0.00030 1.83791 - R3 5.51816 -0.00002 0.00000 -0.26980 -0.26980 5.24836 - R4 2.87907 -0.00002 0.00000 -0.00015 -0.00015 2.87892 - R5 2.05988 -0.00000 0.00000 -0.00005 -0.00005 2.05983 - R6 2.05841 0.00003 0.00000 0.00001 0.00001 2.05842 - R7 2.05935 -0.00000 0.00000 -0.00004 -0.00004 2.05930 - R8 2.05909 -0.00003 0.00000 0.00033 0.00033 2.05942 - R9 2.05966 0.00001 0.00000 0.00012 0.00012 2.05978 - R10 2.05784 -0.00001 0.00000 0.00033 0.00033 2.05817 - A1 1.84617 0.00003 0.00000 0.01668 0.01267 1.85884 - A2 1.20894 -0.00012 0.00000 0.07378 0.06940 1.27834 - A3 2.94093 -0.00028 0.00000 0.03346 0.03295 2.97388 - A4 1.94474 0.00001 0.00000 0.00008 0.00008 1.94482 - A5 1.93450 -0.00004 0.00000 -0.00110 -0.00110 1.93340 - A6 1.94045 0.00001 0.00000 -0.00013 -0.00014 1.94032 - A7 1.88337 0.00002 0.00000 0.00119 0.00119 1.88456 - A8 1.87946 -0.00000 0.00000 0.00082 0.00082 1.88028 - A9 1.87860 0.00001 0.00000 -0.00079 -0.00079 1.87780 - A10 1.93954 -0.00002 0.00000 -0.00063 -0.00063 1.93891 - A11 1.94253 0.00004 0.00000 0.00022 0.00022 1.94275 - A12 1.93131 -0.00003 0.00000 0.00129 0.00129 1.93260 - A13 1.88271 -0.00000 0.00000 -0.00159 -0.00159 1.88112 - A14 1.87752 -0.00000 0.00000 0.00060 0.00060 1.87813 - A15 1.88785 0.00001 0.00000 0.00006 0.00006 1.88792 - A16 1.69074 -0.00008 0.00000 0.08548 0.08548 1.77623 - D1 1.09673 0.00011 0.00000 0.42029 0.42273 1.51946 - D2 2.56949 -0.00037 0.00000 -0.19030 -0.18857 2.38092 - D3 -2.55698 -0.00015 0.00000 0.22610 0.22438 -2.33261 - D4 1.05612 -0.00001 0.00000 -0.00649 -0.00649 1.04962 - D5 -1.04263 -0.00003 0.00000 -0.00420 -0.00420 -1.04683 - D6 3.14086 -0.00005 0.00000 -0.00530 -0.00530 3.13556 - D7 -1.04154 -0.00002 0.00000 -0.00730 -0.00730 -1.04885 - D8 -3.14029 -0.00003 0.00000 -0.00501 -0.00501 3.13789 - D9 1.04320 -0.00005 0.00000 -0.00611 -0.00611 1.03709 - D10 -3.13033 -0.00000 0.00000 -0.00549 -0.00549 -3.13582 - D11 1.05411 -0.00002 0.00000 -0.00320 -0.00320 1.05091 - D12 -1.04559 -0.00004 0.00000 -0.00429 -0.00429 -1.04988 - D13 -1.25736 0.00005 0.00000 0.11664 0.11664 -1.14072 - D14 0.86436 0.00001 0.00000 0.11703 0.11703 0.98139 - D15 2.89378 0.00001 0.00000 0.11552 0.11552 3.00930 - Item Value Threshold Converged? - Maximum Force 0.000370 0.000450 YES - RMS Force 0.000085 0.000300 YES - Maximum Displacement 0.304165 0.001800 NO - RMS Displacement 0.107334 0.001200 NO - Predicted change in Energy=-1.829704D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:03:39 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.309279 -0.646305 -0.527600 - 2 8 0 1.497935 0.638629 -0.369716 - 3 6 0 -1.893359 0.203394 -0.351549 - 4 6 0 -1.453369 -0.302907 1.016296 - 5 1 0 -2.791703 -0.309042 -0.695820 - 6 1 0 -1.110839 0.044435 -1.092432 - 7 1 0 -2.109825 1.271088 -0.325071 - 8 1 0 -1.231659 -1.369514 0.986972 - 9 1 0 -2.229000 -0.144650 1.765576 - 10 1 0 2.058096 -0.972692 -1.055482 - 11 1 0 -0.552176 0.211992 1.346372 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308271 0.000000 - 3 C 3.318113 3.419157 0.000000 - 4 C 3.183357 3.393775 1.523461 0.000000 - 5 H 4.118264 4.405158 1.090016 2.173136 0.000000 - 6 H 2.579366 2.771477 1.089271 2.164418 1.762824 - 7 H 3.925262 3.663049 1.089737 2.169714 1.760461 - 8 H 3.045214 3.650194 2.168761 1.089801 2.527870 - 9 H 4.246144 4.366125 2.171638 1.089986 2.530243 - 10 H 0.972581 1.838589 4.182427 4.131738 4.908191 - 11 H 2.777311 2.707384 2.163743 1.089137 3.075306 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758263 0.000000 - 8 H 2.517492 3.076590 0.000000 - 9 H 3.074776 2.527711 1.761024 0.000000 - 10 H 3.328373 4.789532 3.892502 5.198386 0.000000 - 11 H 2.507577 2.518269 1.758415 1.764842 3.739772 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 2.27D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.541647 -0.248054 0.532626 - 2 8 0 -1.677088 0.286773 -0.653624 - 3 6 0 1.609368 0.729737 0.179215 - 4 6 0 1.520273 -0.747975 -0.180455 - 5 1 0 2.390639 0.913711 0.916714 - 6 1 0 0.666189 1.084213 0.593064 - 7 1 0 1.832271 1.335725 -0.698635 - 8 1 0 1.291590 -1.352133 0.697248 - 9 1 0 2.458866 -1.111069 -0.599116 - 10 1 0 -2.400250 -0.151107 0.979076 - 11 1 0 0.732728 -0.919660 -0.912927 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7495582 2.7901216 2.6864007 - Leave Link 202 at Thu May 23 14:03:39 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.7213475855 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:03:39 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.07D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:03:39 2019, MaxMem= 671088640 cpu: 5.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:03:40 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.995974 -0.089015 -0.002554 -0.010291 Ang= -10.29 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652801987687 - Leave Link 401 at Thu May 23 14:03:40 2019, MaxMem= 671088640 cpu: 11.3 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.700819272708 - DIIS: error= 6.67D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.700819272708 IErMin= 1 ErrMin= 6.67D-03 - ErrMax= 6.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-02 BMatP= 3.09D-02 - IDIUse=3 WtCom= 9.33D-01 WtEn= 6.67D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.009 Goal= None Shift= 0.000 - Gap= 0.986 Goal= None Shift= 0.000 - GapD= 0.986 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.64D-04 MaxDP=7.02D-03 OVMax= 3.17D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711220544928 Delta-E= -0.010401272220 Rises=F Damp=F - DIIS: error= 1.23D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711220544928 IErMin= 2 ErrMin= 1.23D-03 - ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 3.09D-02 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 - Coeff-Com: -0.142D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.140D+00 0.114D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.02D-04 MaxDP=2.64D-03 DE=-1.04D-02 OVMax= 1.24D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711847578844 Delta-E= -0.000627033915 Rises=F Damp=F - DIIS: error= 5.48D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711847578844 IErMin= 3 ErrMin= 5.48D-04 - ErrMax= 5.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 1.03D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.48D-03 - Coeff-Com: -0.538D-01 0.330D+00 0.724D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.535D-01 0.328D+00 0.726D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.05D-05 MaxDP=1.19D-03 DE=-6.27D-04 OVMax= 4.83D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711897420601 Delta-E= -0.000049841758 Rises=F Damp=F - DIIS: error= 4.77D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711897420601 IErMin= 4 ErrMin= 4.77D-04 - ErrMax= 4.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 2.24D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.77D-03 - Coeff-Com: 0.133D-01-0.173D+00 0.477D+00 0.683D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.132D-01-0.172D+00 0.475D+00 0.685D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.25D-05 MaxDP=8.64D-04 DE=-4.98D-05 OVMax= 5.24D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711944995455 Delta-E= -0.000047574854 Rises=F Damp=F - DIIS: error= 2.30D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711944995455 IErMin= 5 ErrMin= 2.30D-04 - ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-06 BMatP= 1.50D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 - Coeff-Com: 0.438D-02-0.280D-01-0.639D-01 0.333D-02 0.108D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.437D-02-0.279D-01-0.638D-01 0.333D-02 0.108D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.72D-05 MaxDP=7.73D-04 DE=-4.76D-05 OVMax= 5.61D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711963044674 Delta-E= -0.000018049219 Rises=F Damp=F - DIIS: error= 1.95D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711963044674 IErMin= 6 ErrMin= 1.95D-04 - ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-06 BMatP= 8.96D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 - Coeff-Com: -0.390D-02 0.595D-01-0.185D+00-0.257D+00 0.129D+00 0.126D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.389D-02 0.594D-01-0.185D+00-0.256D+00 0.129D+00 0.126D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.13D-05 MaxDP=1.02D-03 DE=-1.80D-05 OVMax= 7.25D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711980396958 Delta-E= -0.000017352284 Rises=F Damp=F - DIIS: error= 1.67D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711980396958 IErMin= 7 ErrMin= 1.67D-04 - ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-06 BMatP= 5.19D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 - Coeff-Com: -0.176D-02 0.104D-01 0.424D-01 0.709D-02-0.542D+00 0.648D-01 - Coeff-Com: 0.142D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.176D-02 0.104D-01 0.423D-01 0.707D-02-0.541D+00 0.647D-01 - Coeff: 0.142D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.24D-05 MaxDP=1.12D-03 DE=-1.74D-05 OVMax= 7.77D-03 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711994125185 Delta-E= -0.000013728228 Rises=F Damp=F - DIIS: error= 1.26D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711994125185 IErMin= 8 ErrMin= 1.26D-04 - ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 2.95D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 - Coeff-Com: 0.511D-02-0.749D-01 0.213D+00 0.299D+00-0.955D-01-0.128D+01 - Coeff-Com: -0.241D+00 0.218D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.510D-02-0.748D-01 0.212D+00 0.298D+00-0.954D-01-0.128D+01 - Coeff: -0.241D+00 0.218D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.59D-05 MaxDP=1.82D-03 DE=-1.37D-05 OVMax= 1.25D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.712007123727 Delta-E= -0.000012998542 Rises=F Damp=F - DIIS: error= 5.08D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712007123727 IErMin= 9 ErrMin= 5.08D-05 - ErrMax= 5.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 1.63D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.747D-03-0.647D-02-0.771D-02 0.805D-02 0.130D+00-0.280D-01 - Coeff-Com: -0.406D+00-0.800D-01 0.139D+01 - Coeff: 0.747D-03-0.647D-02-0.771D-02 0.805D-02 0.130D+00-0.280D-01 - Coeff: -0.406D+00-0.800D-01 0.139D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.78D-05 MaxDP=8.95D-04 DE=-1.30D-05 OVMax= 6.20D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.712009261737 Delta-E= -0.000002138010 Rises=F Damp=F - DIIS: error= 1.14D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712009261737 IErMin=10 ErrMin= 1.14D-05 - ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-08 BMatP= 2.98D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.608D-03 0.105D-01-0.386D-01-0.469D-01 0.603D-01 0.214D+00 - Coeff-Com: -0.107D+00-0.426D+00 0.548D+00 0.785D+00 - Coeff: -0.608D-03 0.105D-01-0.386D-01-0.469D-01 0.603D-01 0.214D+00 - Coeff: -0.107D+00-0.426D+00 0.548D+00 0.785D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.59D-06 MaxDP=1.80D-04 DE=-2.14D-06 OVMax= 1.24D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 11 Pass 1 IDiag 1: - E= -230.711990118166 Delta-E= 0.000019143571 Rises=F Damp=F - DIIS: error= 1.78D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711990118166 IErMin= 1 ErrMin= 1.78D-05 - ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-07 BMatP= 5.98D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.59D-06 MaxDP=1.80D-04 DE= 1.91D-05 OVMax= 6.85D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711990225228 Delta-E= -0.000000107062 Rises=F Damp=F - DIIS: error= 3.06D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711990225228 IErMin= 2 ErrMin= 3.06D-06 - ErrMax= 3.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-09 BMatP= 5.98D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.395D-01 0.104D+01 - Coeff: -0.395D-01 0.104D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.00D-07 MaxDP=1.96D-05 DE=-1.07D-07 OVMax= 2.45D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711990227238 Delta-E= -0.000000002010 Rises=F Damp=F - DIIS: error= 3.31D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711990227238 IErMin= 2 ErrMin= 3.06D-06 - ErrMax= 3.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-09 BMatP= 9.68D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.334D-01 0.519D+00 0.514D+00 - Coeff: -0.334D-01 0.519D+00 0.514D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.17D-07 MaxDP=4.39D-06 DE=-2.01D-09 OVMax= 1.48D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711990228724 Delta-E= -0.000000001486 Rises=F Damp=F - DIIS: error= 1.14D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711990228724 IErMin= 4 ErrMin= 1.14D-06 - ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-10 BMatP= 8.47D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.660D-02 0.281D-01 0.200D+00 0.779D+00 - Coeff: -0.660D-02 0.281D-01 0.200D+00 0.779D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.45D-08 MaxDP=1.76D-06 DE=-1.49D-09 OVMax= 9.30D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711990228928 Delta-E= -0.000000000204 Rises=F Damp=F - DIIS: error= 5.55D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711990228928 IErMin= 5 ErrMin= 5.55D-07 - ErrMax= 5.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 7.22D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.343D-02-0.855D-01-0.526D-02 0.380D+00 0.707D+00 - Coeff: 0.343D-02-0.855D-01-0.526D-02 0.380D+00 0.707D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.65D-08 MaxDP=1.52D-06 DE=-2.04D-10 OVMax= 8.67D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711990229023 Delta-E= -0.000000000096 Rises=F Damp=F - DIIS: error= 4.80D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711990229023 IErMin= 6 ErrMin= 4.80D-07 - ErrMax= 4.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 1.96D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.342D-03 0.535D-02-0.308D-01-0.141D+00-0.779D-01 0.124D+01 - Coeff: 0.342D-03 0.535D-02-0.308D-01-0.141D+00-0.779D-01 0.124D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.64D-08 MaxDP=1.86D-06 DE=-9.58D-11 OVMax= 1.20D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711990229094 Delta-E= -0.000000000070 Rises=F Damp=F - DIIS: error= 3.86D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711990229094 IErMin= 7 ErrMin= 3.86D-07 - ErrMax= 3.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 2.60D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.117D-02 0.257D-01 0.456D-02-0.855D-01-0.225D+00-0.216D+00 - Coeff-Com: 0.150D+01 - Coeff: -0.117D-02 0.257D-01 0.456D-02-0.855D-01-0.225D+00-0.216D+00 - Coeff: 0.150D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.29D-08 MaxDP=2.20D-06 DE=-7.03D-11 OVMax= 1.48D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711990229152 Delta-E= -0.000000000059 Rises=F Damp=F - DIIS: error= 2.85D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711990229152 IErMin= 8 ErrMin= 2.85D-07 - ErrMax= 2.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-12 BMatP= 1.52D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.127D-03-0.709D-02 0.188D-01 0.101D+00 0.696D-01-0.761D+00 - Coeff-Com: -0.230D+00 0.181D+01 - Coeff: -0.127D-03-0.709D-02 0.188D-01 0.101D+00 0.696D-01-0.761D+00 - Coeff: -0.230D+00 0.181D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.76D-08 MaxDP=2.91D-06 DE=-5.86D-11 OVMax= 2.01D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711990229210 Delta-E= -0.000000000058 Rises=F Damp=F - DIIS: error= 1.60D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711990229210 IErMin= 9 ErrMin= 1.60D-07 - ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-12 BMatP= 8.84D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.839D-03-0.212D-01 0.323D-02 0.836D-01 0.198D+00-0.545D-01 - Coeff-Com: -0.117D+01 0.533D+00 0.143D+01 - Coeff: 0.839D-03-0.212D-01 0.323D-02 0.836D-01 0.198D+00-0.545D-01 - Coeff: -0.117D+01 0.533D+00 0.143D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.47D-08 MaxDP=2.71D-06 DE=-5.78D-11 OVMax= 1.91D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711990229236 Delta-E= -0.000000000026 Rises=F Damp=F - DIIS: error= 5.23D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711990229236 IErMin=10 ErrMin= 5.23D-08 - ErrMax= 5.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-13 BMatP= 3.90D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.374D-04 0.386D-02-0.496D-02-0.443D-01-0.282D-01 0.225D+00 - Coeff-Com: 0.209D+00-0.638D+00-0.164D+00 0.144D+01 - Coeff: -0.374D-04 0.386D-02-0.496D-02-0.443D-01-0.282D-01 0.225D+00 - Coeff: 0.209D+00-0.638D+00-0.164D+00 0.144D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.31D-08 MaxDP=1.10D-06 DE=-2.65D-11 OVMax= 8.02D-06 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711990229240 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 1.46D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711990229240 IErMin=11 ErrMin= 1.46D-08 - ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-14 BMatP= 6.59D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.893D-04 0.200D-02 0.694D-03-0.658D-02-0.188D-01-0.188D-01 - Coeff-Com: 0.122D+00 0.604D-03-0.160D+00-0.129D+00 0.121D+01 - Coeff: -0.893D-04 0.200D-02 0.694D-03-0.658D-02-0.188D-01-0.188D-01 - Coeff: 0.122D+00 0.604D-03-0.160D+00-0.129D+00 0.121D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.38D-09 MaxDP=1.39D-07 DE=-3.24D-12 OVMax= 1.12D-06 - - SCF Done: E(UM062X) = -230.711990229 A.U. after 21 cycles - NFock= 21 Conv=0.34D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - = 0.000000000000E+00 - KE= 2.294973845151D+02 PE=-7.865803362659D+02 EE= 2.036496139360D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:04:31 2019, MaxMem= 671088640 cpu: 702.1 elap: 51.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.38D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670708894 working-precision words and 3283 shell-pairs - IPart= 0 NShTot= 3283 NBatch= 61 AvBLen= 53.8 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33460932 working-precision words and 3392 shell-pairs - PRISM was handed 33460932 working-precision words and 3392 shell-pairs - PRISM was handed 33460932 working-precision words and 3392 shell-pairs - PRISM was handed 33460932 working-precision words and 3392 shell-pairs - PRISM was handed 33460932 working-precision words and 3392 shell-pairs - PRISM was handed 33460932 working-precision words and 3392 shell-pairs - PRISM was handed 33460932 working-precision words and 3392 shell-pairs - PRISM was handed 33460932 working-precision words and 3392 shell-pairs - PRISM was handed 33460932 working-precision words and 3392 shell-pairs - PRISM was handed 33460932 working-precision words and 3392 shell-pairs - PRISM was handed 33460932 working-precision words and 3392 shell-pairs - PRISM was handed 33460932 working-precision words and 3392 shell-pairs - PRISM was handed 33460932 working-precision words and 3392 shell-pairs - PRISM was handed 33460932 working-precision words and 3392 shell-pairs - PRISM was handed 33460932 working-precision words and 3392 shell-pairs - PRISM was handed 33460932 working-precision words and 3392 shell-pairs - PRISM was handed 33460932 working-precision words and 3392 shell-pairs - PRISM was handed 33460932 working-precision words and 3392 shell-pairs - PRISM was handed 33460932 working-precision words and 3392 shell-pairs - PRISM was handed 33460932 working-precision words and 3392 shell-pairs - IPart= 3 NShTot= 190 NBatch= 48 AvBLen= 4.0 - IPart= 0 NShTot= 209 NBatch= 61 AvBLen= 3.4 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 4 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 11 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 1 NShTot= 202 NBatch= 58 AvBLen= 3.5 - IPart= 10 NShTot= 165 NBatch= 26 AvBLen= 6.3 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 7 NShTot= 171 NBatch= 30 AvBLen= 5.7 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 6 NShTot= 174 NBatch= 33 AvBLen= 5.3 - IPart= 2 NShTot= 192 NBatch= 49 AvBLen= 3.9 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 13 NShTot= 159 NBatch= 25 AvBLen= 6.4 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33474762 working-precision words and 3171 shell-pairs - PRISM was handed 33474762 working-precision words and 3171 shell-pairs - PRISM was handed 33474762 working-precision words and 3171 shell-pairs - PRISM was handed 33474762 working-precision words and 3171 shell-pairs - PRISM was handed 33474762 working-precision words and 3171 shell-pairs - PRISM was handed 33474762 working-precision words and 3171 shell-pairs - PRISM was handed 33474762 working-precision words and 3171 shell-pairs - PRISM was handed 33474762 working-precision words and 3171 shell-pairs - PRISM was handed 33474762 working-precision words and 3171 shell-pairs - PRISM was handed 33474762 working-precision words and 3171 shell-pairs - PRISM was handed 33474762 working-precision words and 3171 shell-pairs - PRISM was handed 33474762 working-precision words and 3171 shell-pairs - PRISM was handed 33474762 working-precision words and 3171 shell-pairs - PRISM was handed 33474762 working-precision words and 3171 shell-pairs - PRISM was handed 33474762 working-precision words and 3171 shell-pairs - PRISM was handed 33474762 working-precision words and 3171 shell-pairs - PRISM was handed 33474762 working-precision words and 3171 shell-pairs - PRISM was handed 33474762 working-precision words and 3171 shell-pairs - PRISM was handed 33474762 working-precision words and 3171 shell-pairs - PRISM was handed 33474762 working-precision words and 3171 shell-pairs - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 0 NShTot= 2123 NBatch= 193 AvBLen= 11.0 - IPart= 1 NShTot= 2035 NBatch= 185 AvBLen= 11.0 - IPart= 7 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 14 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 6 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 11 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 9 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 8 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 12 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 15 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 18 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 17 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 13 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.016580799281D-01 Y= -7.873373011980D-02 Z= 6.323822944643D-01 - I= 1 X= 5.544855501978D-01 Y= -4.598017591051D+00 Z= 7.945305255571D+00 - I= 2 X= -4.093691072169D+00 Y= 4.610295121329D+00 Z= -1.036377476965D+01 - I= 3 X= 2.797252478676D+00 Y= 2.304463000678D+00 Z= 6.475795299445D-01 - I= 4 X= 2.633096316757D+00 Y= -2.405432495129D+00 Z= -6.258420026455D-01 - I= 5 X= 2.167708458828D+00 Y= 8.289699527353D-01 Z= 1.906383520775D+00 - I= 6 X= -1.956090545772D+00 Y= 1.484494208142D+00 Z= 1.226867845084D+00 - I= 7 X= 7.998178664584D-01 Y= 1.912917462923D+00 Z= -2.131503965418D+00 - I= 8 X= -3.196762490764D-01 Y= -1.946624128174D+00 Z= 2.135299641858D+00 - I= 9 X= 2.540497133999D+00 Y= -1.266666658839D+00 Z= -1.140080011850D+00 - I= 10 X= -3.536990902573D+00 Y= 4.425856835622D-02 Z= 2.452860100960D+00 - I= 11 X= -1.586409035326D+00 Y= -9.686574409719D-01 Z= -2.053095144630D+00 - Leave Link 701 at Thu May 23 14:04:32 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:04:32 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731369 working-precision words and 3285 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5397255 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470954 working-precision words and 3285 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470954 working-precision words and 3285 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470954 working-precision words and 3285 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470954 working-precision words and 3285 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33470954 working-precision words and 3285 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470954 working-precision words and 3285 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470954 working-precision words and 3285 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470954 working-precision words and 3285 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470954 working-precision words and 3285 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470954 working-precision words and 3285 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470954 working-precision words and 3285 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470954 working-precision words and 3285 shell-pairs - PrismC was handed 33470954 working-precision words and 3285 shell-pairs - PrismC was handed 33470954 working-precision words and 3285 shell-pairs - PrismC was handed 33470954 working-precision words and 3285 shell-pairs - PrismC was handed 33470954 working-precision words and 3285 shell-pairs - PrismC was handed 33470954 working-precision words and 3285 shell-pairs - PrismC was handed 33470954 working-precision words and 3285 shell-pairs - PrismC was handed 33470954 working-precision words and 3285 shell-pairs - PrismC was handed 33470954 working-precision words and 3285 shell-pairs - IPart= 13 NShTot= 239294 NShNF= 239294 NShFF= 0 MinMC= 7 - NShCPU= 239294 NBCPU= 5028 AvBCPU= 47.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 252424 NShNF= 252424 NShFF= 0 MinMC= 7 - NShCPU= 252424 NBCPU= 5330 AvBCPU= 47.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 258192 NShNF= 258192 NShFF= 0 MinMC= 7 - NShCPU= 258192 NBCPU= 5300 AvBCPU= 48.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 198388 NShNF= 198388 NShFF= 0 MinMC= 7 - NShCPU= 198388 NBCPU= 5908 AvBCPU= 33.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 279056 NShNF= 279056 NShFF= 0 MinMC= 7 - NShCPU= 279056 NBCPU= 6543 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 219419 NShNF= 219419 NShFF= 0 MinMC= 7 - NShCPU= 219419 NBCPU= 5027 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 194956 NShNF= 194956 NShFF= 0 MinMC= 7 - NShCPU= 194956 NBCPU= 4889 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 307365 NShNF= 307365 NShFF= 0 MinMC= 7 - NShCPU= 307365 NBCPU= 6225 AvBCPU= 49.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 232191 NShNF= 232191 NShFF= 0 MinMC= 7 - NShCPU= 232191 NBCPU= 5320 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 247553 NShNF= 247553 NShFF= 0 MinMC= 7 - NShCPU= 247553 NBCPU= 5025 AvBCPU= 49.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 159227 NShNF= 159227 NShFF= 0 MinMC= 7 - NShCPU= 159227 NBCPU= 3702 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 162500 NShNF= 162500 NShFF= 0 MinMC= 7 - NShCPU= 162500 NBCPU= 4537 AvBCPU= 35.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 181444 NShNF= 181444 NShFF= 0 MinMC= 7 - NShCPU= 181444 NBCPU= 4274 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 251475 NShNF= 251475 NShFF= 0 MinMC= 7 - NShCPU= 251475 NBCPU= 5220 AvBCPU= 48.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 162583 NShNF= 162583 NShFF= 0 MinMC= 7 - NShCPU= 162583 NBCPU= 4605 AvBCPU= 35.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 260226 NShNF= 260226 NShFF= 0 MinMC= 7 - NShCPU= 260226 NBCPU= 5750 AvBCPU= 45.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 195921 NShNF= 195921 NShFF= 0 MinMC= 7 - NShCPU= 195921 NBCPU= 5155 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 151808 NShNF= 151808 NShFF= 0 MinMC= 7 - NShCPU= 151808 NBCPU= 4184 AvBCPU= 36.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 184329 NShNF= 184329 NShFF= 0 MinMC= 7 - NShCPU= 184329 NBCPU= 4784 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 221002 NShNF= 221002 NShFF= 0 MinMC= 7 - NShCPU= 221002 NBCPU= 6075 AvBCPU= 36.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5806081 LenVP= 33470955 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 17 8968 of 10472 points in 11 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 8700 of 9658 points in 9 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9886 of 11076 points in 10 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 12952 of 14118 points in 13 batches and 80 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9606 of 10704 points in 12 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 8143 of 8948 points in 8 batches and 38 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10314 of 11532 points in 11 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 8917 of 9278 points in 7 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 16787 of 18436 points in 18 batches and 107 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 14864 of 15790 points in 13 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 9653 of 10318 points in 8 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 8893 of 9496 points in 10 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11278 of 12228 points in 12 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11788 of 12734 points in 10 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9795 of 10662 points in 11 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 20134 of 23436 points in 22 batches and 115 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 8534 of 8864 points in 8 batches and 36 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10278 of 11280 points in 12 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11189 of 12018 points in 11 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 14359 of 16308 points in 14 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.016580799281D-01 Y= -7.873373011980D-02 Z= 6.323822944643D-01 - I= 1 X= -1.277160060489D-03 Y= 9.134256004710D-04 Z= -5.024527479636D-04 - I= 2 X= 9.976975259223D-04 Y= 3.777964706320D-05 Z= -1.039393061308D-03 - I= 3 X= 1.312988334443D-04 Y= -1.452254269680D-04 Z= 6.274313024235D-05 - I= 4 X= -1.735176592677D-05 Y= -9.896697084821D-05 Z= -1.799347801534D-04 - I= 5 X= -6.268766995410D-05 Y= 3.838369400599D-05 Z= 8.335550475636D-06 - I= 6 X= -5.364406791997D-04 Y= -8.665791582896D-05 Z= 5.575407702030D-05 - I= 7 X= -8.314361552131D-06 Y= 1.471596537628D-05 Z= 1.164564344114D-05 - I= 8 X= 3.363877607171D-05 Y= 3.359481821885D-05 Z= 2.730752240243D-05 - I= 9 X= 5.187635758253D-05 Y= -3.589720284958D-05 Z= 7.213081677060D-05 - I= 10 X= 7.144393573064D-04 Y= -7.029095881795D-04 Z= 1.467264359763D-03 - I= 11 X= -2.699631324043D-05 Y= 3.175737953309D-05 Z= 1.659948943011D-05 - Leave Link 703 at Thu May 23 14:04:36 2019, MaxMem= 671088640 cpu: 87.9 elap: 4.4 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.01658080D-01-7.87337301D-02 6.32382294D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001277160 0.000913426 -0.000502453 - 2 8 0.000997698 0.000037780 -0.001039393 - 3 6 0.000131299 -0.000145225 0.000062743 - 4 6 -0.000017352 -0.000098967 -0.000179935 - 5 1 -0.000062688 0.000038384 0.000008336 - 6 1 -0.000536441 -0.000086658 0.000055754 - 7 1 -0.000008314 0.000014716 0.000011646 - 8 1 0.000033639 0.000033595 0.000027308 - 9 1 0.000051876 -0.000035897 0.000072131 - 10 1 0.000714439 -0.000702910 0.001467264 - 11 1 -0.000026996 0.000031757 0.000016599 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001467264 RMS 0.000503193 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001120489 -0.000911781 0.000794419 - 2 8 0.000827618 -0.000897526 -0.000765937 - 3 6 0.000106231 0.000131052 -0.000117502 - 4 6 -0.000062453 -0.000096569 -0.000171015 - 5 1 -0.000051671 -0.000013589 0.000051166 - 6 1 -0.000529486 0.000097376 0.000092462 - 7 1 -0.000003394 0.000001770 0.000020166 - 8 1 0.000043318 0.000004318 0.000033329 - 9 1 0.000053047 0.000079703 -0.000003997 - 10 1 0.000754576 0.001608517 0.000025642 - 11 1 -0.000017296 -0.000003271 0.000041268 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001608517 RMS 0.000503193 - Final forces over variables, Energy=-2.30711990D+02: - -3.64100644D-05 2.74831933D-05-1.62771707D-05-2.13012651D-05 - -1.73018158D-06 2.83304563D-05-2.57773271D-07-2.57014322D-05 - 1.06609722D-05-1.39852579D-05 3.22243660D-05-1.23814771D-04 - -2.79624408D-04 1.29755201D-05-4.24447485D-05 6.36743997D-06 - 1.70980249D-05-1.43969024D-06 8.76667194D-06-1.73133607D-05 - 3.87869055D-05-3.05272285D-05-5.09167568D-07-1.00614900D-06 - 1.06993666D-05-7.66101960D-05 1.11425188D-04-3.69800282D-04 - -1.53796292D-04-1.46510431D-05-2.84591823D-05-4.72288207D-05 - -1.62942901D-05-3.01024293D-05-4.88720676D-05-3.38810138D-06 - -1.71962406D-05-3.59658790D-05 4.53120791D-05 5.00528020D-06 - 9.39576924D-06 - Leave Link 716 at Thu May 23 14:04:36 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001810181 RMS 0.000525119 - Search for a saddle point. - Step number 33 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 29 32 33 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00447 -0.00014 0.00098 0.00203 0.00400 - Eigenvalues --- 0.00909 0.02258 0.03606 0.04487 0.04525 - Eigenvalues --- 0.04559 0.09045 0.11429 0.11513 0.11917 - Eigenvalues --- 0.12576 0.16176 0.16965 0.29834 0.33719 - Eigenvalues --- 0.33918 0.34287 0.34899 0.35150 0.36589 - Eigenvalues --- 0.48468 0.52603 - Eigenvectors required to have negative eigenvalues: - D2 D3 A3 R3 A2 - 1 -0.67952 -0.52458 -0.48369 0.12833 0.05724 - A1 A16 D8 D1 D5 - 1 -0.05536 -0.05311 -0.02228 0.01965 -0.01887 - Eigenvalue 2 is -1.42D-04 should be greater than 0.000000 Eigenvector: - D1 R3 D2 D3 A16 - 1 0.67674 -0.45638 -0.34590 0.31146 0.25542 - A2 D14 D15 D13 A3 - 1 0.12215 0.10643 0.10494 0.10009 0.02733 - RFO step: Lambda0=2.881438880D-05 Lambda=-4.13215538D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.506 - Iteration 1 RMS(Cart)= 0.10331217 RMS(Int)= 0.01956988 - Iteration 2 RMS(Cart)= 0.01896673 RMS(Int)= 0.00142317 - Iteration 3 RMS(Cart)= 0.00083849 RMS(Int)= 0.00119756 - Iteration 4 RMS(Cart)= 0.00000197 RMS(Int)= 0.00119756 - Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119756 - ITry= 1 IFail=0 DXMaxC= 2.14D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47227 -0.00085 0.00000 -0.00035 -0.00035 2.47193 - R2 1.83791 0.00003 0.00000 -0.00012 -0.00012 1.83779 - R3 5.24836 0.00033 0.00000 -0.23800 -0.23800 5.01036 - R4 2.87892 0.00017 0.00000 -0.00000 -0.00000 2.87892 - R5 2.05983 0.00003 0.00000 0.00008 0.00008 2.05991 - R6 2.05842 -0.00046 0.00000 -0.00046 -0.00046 2.05796 - R7 2.05930 0.00000 0.00000 -0.00015 -0.00015 2.05916 - R8 2.05942 0.00001 0.00000 -0.00001 -0.00001 2.05941 - R9 2.05978 -0.00003 0.00000 0.00006 0.00006 2.05983 - R10 2.05817 0.00031 0.00000 0.00000 0.00000 2.05817 - A1 1.85884 -0.00145 0.00000 -0.00867 -0.01393 1.84491 - A2 1.27834 0.00142 0.00000 0.06525 0.05995 1.33829 - A3 2.97388 -0.00030 0.00000 0.03137 0.02972 3.00360 - A4 1.94482 -0.00016 0.00000 -0.00061 -0.00061 1.94421 - A5 1.93340 0.00045 0.00000 0.00272 0.00272 1.93612 - A6 1.94032 -0.00008 0.00000 -0.00113 -0.00113 1.93919 - A7 1.88456 -0.00014 0.00000 -0.00064 -0.00064 1.88391 - A8 1.88028 0.00004 0.00000 0.00059 0.00059 1.88087 - A9 1.87780 -0.00011 0.00000 -0.00098 -0.00098 1.87682 - A10 1.93891 0.00019 0.00000 0.00237 0.00237 1.94128 - A11 1.94275 -0.00053 0.00000 -0.00210 -0.00210 1.94065 - A12 1.93260 0.00085 0.00000 0.00058 0.00057 1.93317 - A13 1.88112 0.00010 0.00000 -0.00048 -0.00047 1.88064 - A14 1.87813 -0.00028 0.00000 0.00256 0.00256 1.88069 - A15 1.88792 -0.00035 0.00000 -0.00294 -0.00295 1.88497 - A16 1.77623 0.00181 0.00000 0.16211 0.16211 1.93834 - D1 1.51946 -0.00008 0.00000 0.33951 0.34008 1.85954 - D2 2.38092 0.00003 0.00000 -0.14617 -0.14629 2.23462 - D3 -2.33261 -0.00022 0.00000 0.17758 0.17770 -2.15490 - D4 1.04962 -0.00007 0.00000 0.01341 0.01340 1.06303 - D5 -1.04683 0.00003 0.00000 0.01382 0.01382 -1.03301 - D6 3.13556 0.00025 0.00000 0.01855 0.01855 -3.12907 - D7 -1.04885 -0.00009 0.00000 0.01279 0.01279 -1.03606 - D8 3.13789 0.00001 0.00000 0.01320 0.01321 -3.13209 - D9 1.03709 0.00024 0.00000 0.01794 0.01794 1.05503 - D10 -3.13582 -0.00019 0.00000 0.01297 0.01297 -3.12285 - D11 1.05091 -0.00009 0.00000 0.01338 0.01339 1.06430 - D12 -1.04988 0.00014 0.00000 0.01812 0.01812 -1.03177 - D13 -1.14072 -0.00080 0.00000 0.02322 0.02322 -1.11750 - D14 0.98139 -0.00023 0.00000 0.02812 0.02813 1.00952 - D15 3.00930 -0.00044 0.00000 0.02738 0.02738 3.03668 - Item Value Threshold Converged? - Maximum Force 0.001810 0.000450 NO - RMS Force 0.000525 0.000300 NO - Maximum Displacement 0.213910 0.001800 NO - RMS Displacement 0.107621 0.001200 NO - Predicted change in Energy=-2.011027D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:04:36 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.392689 -0.613663 -0.454921 - 2 8 0 1.496839 0.689820 -0.420608 - 3 6 0 -1.933029 0.198580 -0.353474 - 4 6 0 -1.456264 -0.332112 0.992629 - 5 1 0 -2.900248 -0.223085 -0.627181 - 6 1 0 -1.224036 -0.048491 -1.142313 - 7 1 0 -2.036839 1.283094 -0.333250 - 8 1 0 -1.333678 -1.414730 0.968965 - 9 1 0 -2.167653 -0.095394 1.783846 - 10 1 0 2.151327 -0.924696 -0.977907 - 11 1 0 -0.495728 0.105106 1.261762 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308087 0.000000 - 3 C 3.424971 3.465518 0.000000 - 4 C 3.207991 3.429635 1.523461 0.000000 - 5 H 4.314108 4.495602 1.090060 2.172731 0.000000 - 6 H 2.763906 2.910175 1.089028 2.166182 1.762252 - 7 H 3.920989 3.584199 1.089659 2.168850 1.760809 - 8 H 3.178401 3.791025 2.170446 1.089794 2.534135 - 9 H 4.237537 4.347951 2.170163 1.090016 2.523103 - 10 H 0.972516 1.829097 4.281778 4.153176 5.112110 - 11 H 2.651367 2.672561 2.164154 1.089138 3.075310 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757371 0.000000 - 8 H 2.517166 3.077085 0.000000 - 9 H 3.074901 2.529710 1.760737 0.000000 - 10 H 3.491108 4.778143 4.021902 5.193131 0.000000 - 11 H 2.516665 2.511323 1.760055 1.762982 3.617113 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 1.55D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.585853 -0.352448 0.465909 - 2 8 0 -1.690065 0.427631 -0.578940 - 3 6 0 1.665540 0.700678 0.242751 - 4 6 0 1.518988 -0.735328 -0.244423 - 5 1 0 2.546198 0.818422 0.874264 - 6 1 0 0.794775 1.006094 0.821086 - 7 1 0 1.762147 1.391205 -0.594623 - 8 1 0 1.403305 -1.425543 0.590964 - 9 1 0 2.392723 -1.048642 -0.815874 - 10 1 0 -2.442607 -0.296548 0.922673 - 11 1 0 0.643638 -0.838553 -0.884211 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7699402 2.7290615 2.5832558 - Leave Link 202 at Thu May 23 14:04:36 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.0026311760 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:04:36 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.11D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:04:37 2019, MaxMem= 671088640 cpu: 5.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:04:37 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.997931 -0.064029 -0.003723 0.004422 Ang= -7.37 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652754296058 - Leave Link 401 at Thu May 23 14:04:37 2019, MaxMem= 671088640 cpu: 12.4 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.699057895715 - DIIS: error= 7.38D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.699057895715 IErMin= 1 ErrMin= 7.38D-03 - ErrMax= 7.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-02 BMatP= 3.42D-02 - IDIUse=3 WtCom= 9.26D-01 WtEn= 7.38D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.011 Goal= None Shift= 0.000 - Gap= 0.986 Goal= None Shift= 0.000 - GapD= 0.986 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.65D-04 MaxDP=9.78D-03 OVMax= 3.80D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711117360941 Delta-E= -0.012059465227 Rises=F Damp=F - DIIS: error= 1.53D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711117360941 IErMin= 2 ErrMin= 1.53D-03 - ErrMax= 1.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 3.42D-02 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02 - Coeff-Com: -0.151D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.149D+00 0.115D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.10D-04 MaxDP=3.69D-03 DE=-1.21D-02 OVMax= 1.60D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711922374699 Delta-E= -0.000805013757 Rises=F Damp=F - DIIS: error= 4.47D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711922374699 IErMin= 3 ErrMin= 4.47D-04 - ErrMax= 4.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 1.23D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.47D-03 - Coeff-Com: -0.338D-01 0.147D+00 0.887D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.337D-01 0.146D+00 0.888D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.19D-05 MaxDP=1.36D-03 DE=-8.05D-04 OVMax= 5.48D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711965029014 Delta-E= -0.000042654315 Rises=F Damp=F - DIIS: error= 5.33D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711965029014 IErMin= 3 ErrMin= 4.47D-04 - ErrMax= 5.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 1.60D-04 - IDIUse=3 WtCom= 3.02D-01 WtEn= 6.98D-01 - Coeff-Com: 0.146D-01-0.185D+00 0.593D+00 0.577D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.440D-02-0.558D-01 0.179D+00 0.872D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.84D-05 MaxDP=1.49D-03 DE=-4.27D-05 OVMax= 4.45D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711973998383 Delta-E= -0.000008969369 Rises=F Damp=F - DIIS: error= 6.32D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711973998383 IErMin= 3 ErrMin= 4.47D-04 - ErrMax= 6.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-04 BMatP= 1.60D-04 - IDIUse=3 WtCom= 2.85D-01 WtEn= 7.15D-01 - Coeff-Com: 0.399D-02-0.182D-01-0.317D+00 0.597D+00 0.735D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.432D+00 0.568D+00 - Coeff: 0.113D-02-0.517D-02-0.903D-01 0.479D+00 0.615D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.76D-05 MaxDP=8.11D-04 DE=-8.97D-06 OVMax= 2.76D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.712011371299 Delta-E= -0.000037372916 Rises=F Damp=F - DIIS: error= 1.38D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712011371299 IErMin= 6 ErrMin= 1.38D-04 - ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 1.60D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 - Coeff-Com: -0.294D-02 0.415D-01-0.158D+00-0.362D+00 0.111D+00 0.137D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.294D-02 0.414D-01-0.157D+00-0.361D+00 0.111D+00 0.137D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.51D-05 MaxDP=5.42D-04 DE=-3.74D-05 OVMax= 4.53D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.712020919980 Delta-E= -0.000009548682 Rises=F Damp=F - DIIS: error= 9.10D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712020919980 IErMin= 7 ErrMin= 9.10D-05 - ErrMax= 9.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 1.35D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.991D-03 0.740D-02 0.542D-01-0.179D+00-0.145D+00 0.203D+00 - Coeff-Com: 0.106D+01 - Coeff: -0.991D-03 0.740D-02 0.542D-01-0.179D+00-0.145D+00 0.203D+00 - Coeff: 0.106D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.88D-06 MaxDP=3.09D-04 DE=-9.55D-06 OVMax= 2.72D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 8 Pass 1 IDiag 1: - E= -230.712031790497 Delta-E= -0.000010870517 Rises=F Damp=F - DIIS: error= 7.80D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712031790497 IErMin= 1 ErrMin= 7.80D-05 - ErrMax= 7.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 1.72D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.88D-06 MaxDP=3.09D-04 DE=-1.09D-05 OVMax= 1.59D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712033532736 Delta-E= -0.000001742239 Rises=F Damp=F - DIIS: error= 6.99D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712033532736 IErMin= 2 ErrMin= 6.99D-05 - ErrMax= 6.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-07 BMatP= 1.72D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.112D+00 0.111D+01 - Coeff: -0.112D+00 0.111D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.51D-06 MaxDP=1.89D-04 DE=-1.74D-06 OVMax= 1.57D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712034862835 Delta-E= -0.000001330098 Rises=F Damp=F - DIIS: error= 6.05D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712034862835 IErMin= 3 ErrMin= 6.05D-05 - ErrMax= 6.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-07 BMatP= 5.49D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.101D+00-0.204D+00 0.131D+01 - Coeff: -0.101D+00-0.204D+00 0.131D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.12D-06 MaxDP=2.12D-04 DE=-1.33D-06 OVMax= 1.79D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712036150333 Delta-E= -0.000001287498 Rises=F Damp=F - DIIS: error= 5.03D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712036150333 IErMin= 4 ErrMin= 5.03D-05 - ErrMax= 5.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-07 BMatP= 4.16D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.123D+00-0.231D+01 0.972D+00 0.221D+01 - Coeff: 0.123D+00-0.231D+01 0.972D+00 0.221D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.65D-05 MaxDP=6.85D-04 DE=-1.29D-06 OVMax= 5.80D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712038673271 Delta-E= -0.000002522939 Rises=F Damp=F - DIIS: error= 1.63D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712038673271 IErMin= 5 ErrMin= 1.63D-05 - ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 3.12D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.118D+00-0.148D+01 0.238D+00 0.147D+01 0.660D+00 - Coeff: 0.118D+00-0.148D+01 0.238D+00 0.147D+01 0.660D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.07D-06 MaxDP=2.47D-04 DE=-2.52D-06 OVMax= 2.12D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712038987650 Delta-E= -0.000000314378 Rises=F Damp=F - DIIS: error= 4.59D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712038987650 IErMin= 6 ErrMin= 4.59D-06 - ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 1.20D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.216D-02 0.227D+00-0.186D+00-0.230D+00 0.188D+00 0.100D+01 - Coeff: -0.216D-02 0.227D+00-0.186D+00-0.230D+00 0.188D+00 0.100D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.03D-06 MaxDP=8.21D-05 DE=-3.14D-07 OVMax= 7.07D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712039016264 Delta-E= -0.000000028614 Rises=F Damp=F - DIIS: error= 1.93D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712039016264 IErMin= 7 ErrMin= 1.93D-06 - ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-10 BMatP= 1.11D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.100D-01 0.150D+00-0.342D-01-0.160D+00-0.367D-01 0.833D-01 - Coeff-Com: 0.101D+01 - Coeff: -0.100D-01 0.150D+00-0.342D-01-0.160D+00-0.367D-01 0.833D-01 - Coeff: 0.101D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.70D-07 MaxDP=1.35D-05 DE=-2.86D-08 OVMax= 1.25D-04 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712039017527 Delta-E= -0.000000001263 Rises=F Damp=F - DIIS: error= 6.55D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712039017527 IErMin= 8 ErrMin= 6.55D-07 - ErrMax= 6.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 7.57D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.101D-02-0.135D-01 0.269D-01 0.704D-02-0.280D-01-0.153D+00 - Coeff-Com: 0.198D+00 0.963D+00 - Coeff: -0.101D-02-0.135D-01 0.269D-01 0.704D-02-0.280D-01-0.153D+00 - Coeff: 0.198D+00 0.963D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.78D-08 MaxDP=3.24D-06 DE=-1.26D-09 OVMax= 1.74D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.712039017671 Delta-E= -0.000000000144 Rises=F Damp=F - DIIS: error= 2.50D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712039017671 IErMin= 9 ErrMin= 2.50D-07 - ErrMax= 2.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-11 BMatP= 2.00D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.166D-02-0.335D-01 0.169D-01 0.319D-01 0.262D-03-0.736D-01 - Coeff-Com: -0.133D+00 0.292D+00 0.898D+00 - Coeff: 0.166D-02-0.335D-01 0.169D-01 0.319D-01 0.262D-03-0.736D-01 - Coeff: -0.133D+00 0.292D+00 0.898D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.10D-08 MaxDP=9.88D-07 DE=-1.44D-10 OVMax= 5.20D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -230.712039017698 Delta-E= -0.000000000028 Rises=F Damp=F - DIIS: error= 8.90D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712039017698 IErMin=10 ErrMin= 8.90D-08 - ErrMax= 8.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-12 BMatP= 4.02D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.783D-04 0.255D-02-0.382D-02-0.215D-02 0.510D-02 0.195D-01 - Coeff-Com: -0.204D-01-0.131D+00-0.111D-01 0.114D+01 - Coeff: 0.783D-04 0.255D-02-0.382D-02-0.215D-02 0.510D-02 0.195D-01 - Coeff: -0.204D-01-0.131D+00-0.111D-01 0.114D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.95D-09 MaxDP=3.85D-07 DE=-2.76D-11 OVMax= 1.55D-06 - - SCF Done: E(UM062X) = -230.712039018 A.U. after 17 cycles - NFock= 17 Conv=0.79D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 - = 0.000000000000E+00 - KE= 2.294995154461D+02 PE=-7.851424986868D+02 EE= 2.029283130469D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7546, after 0.7500 - Leave Link 502 at Thu May 23 14:05:20 2019, MaxMem= 671088640 cpu: 592.4 elap: 42.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 7.95D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709520 working-precision words and 3274 shell-pairs - IPart= 0 NShTot= 3274 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461265 working-precision words and 3390 shell-pairs - PRISM was handed 33461265 working-precision words and 3390 shell-pairs - PRISM was handed 33461265 working-precision words and 3390 shell-pairs - PRISM was handed 33461265 working-precision words and 3390 shell-pairs - PRISM was handed 33461265 working-precision words and 3390 shell-pairs - PRISM was handed 33461265 working-precision words and 3390 shell-pairs - PRISM was handed 33461265 working-precision words and 3390 shell-pairs - PRISM was handed 33461265 working-precision words and 3390 shell-pairs - PRISM was handed 33461265 working-precision words and 3390 shell-pairs - PRISM was handed 33461265 working-precision words and 3390 shell-pairs - PRISM was handed 33461265 working-precision words and 3390 shell-pairs - PRISM was handed 33461265 working-precision words and 3390 shell-pairs - PRISM was handed 33461265 working-precision words and 3390 shell-pairs - PRISM was handed 33461265 working-precision words and 3390 shell-pairs - PRISM was handed 33461265 working-precision words and 3390 shell-pairs - PRISM was handed 33461265 working-precision words and 3390 shell-pairs - PRISM was handed 33461265 working-precision words and 3390 shell-pairs - PRISM was handed 33461265 working-precision words and 3390 shell-pairs - PRISM was handed 33461265 working-precision words and 3390 shell-pairs - PRISM was handed 33461265 working-precision words and 3390 shell-pairs - IPart= 7 NShTot= 171 NBatch= 29 AvBLen= 5.9 - IPart= 0 NShTot= 208 NBatch= 60 AvBLen= 3.5 - IPart= 4 NShTot= 181 NBatch= 38 AvBLen= 4.8 - IPart= 6 NShTot= 174 NBatch= 32 AvBLen= 5.4 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 1 NShTot= 203 NBatch= 58 AvBLen= 3.5 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 3 NShTot= 191 NBatch= 48 AvBLen= 4.0 - IPart= 10 NShTot= 165 NBatch= 25 AvBLen= 6.6 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 11 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 8 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 16 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 15 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 13 NShTot= 159 NBatch= 25 AvBLen= 6.4 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475358 working-precision words and 3145 shell-pairs - PRISM was handed 33475358 working-precision words and 3145 shell-pairs - PRISM was handed 33475358 working-precision words and 3145 shell-pairs - PRISM was handed 33475358 working-precision words and 3145 shell-pairs - PRISM was handed 33475358 working-precision words and 3145 shell-pairs - PRISM was handed 33475358 working-precision words and 3145 shell-pairs - PRISM was handed 33475358 working-precision words and 3145 shell-pairs - PRISM was handed 33475358 working-precision words and 3145 shell-pairs - PRISM was handed 33475358 working-precision words and 3145 shell-pairs - PRISM was handed 33475358 working-precision words and 3145 shell-pairs - PRISM was handed 33475358 working-precision words and 3145 shell-pairs - PRISM was handed 33475358 working-precision words and 3145 shell-pairs - PRISM was handed 33475358 working-precision words and 3145 shell-pairs - PRISM was handed 33475358 working-precision words and 3145 shell-pairs - PRISM was handed 33475358 working-precision words and 3145 shell-pairs - PRISM was handed 33475358 working-precision words and 3145 shell-pairs - PRISM was handed 33475358 working-precision words and 3145 shell-pairs - PRISM was handed 33475358 working-precision words and 3145 shell-pairs - PRISM was handed 33475358 working-precision words and 3145 shell-pairs - PRISM was handed 33475358 working-precision words and 3145 shell-pairs - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 0 NShTot= 2112 NBatch= 192 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 14 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 3 NShTot= 1925 NBatch= 175 AvBLen= 11.0 - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 5 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 1 NShTot= 2068 NBatch= 188 AvBLen= 11.0 - IPart= 10 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 13 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 2 NShTot= 2002 NBatch= 182 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.014532859945D-01 Y= -1.725947970951D-01 Z= 6.034194903065D-01 - I= 1 X= 4.384304597863D-01 Y= -6.348150724932D+00 Z= 6.772768391313D+00 - I= 2 X= -3.790530766052D+00 Y= 6.731537577005D+00 Z= -9.124430903559D+00 - I= 3 X= 2.725387619991D+00 Y= 2.211449583608D+00 Z= 8.493292037571D-01 - I= 4 X= 2.556611059578D+00 Y= -2.338497699296D+00 Z= -8.158584054289D-01 - I= 5 X= 2.421860066821D+00 Y= 6.459199373391D-01 Z= 1.665829793363D+00 - I= 6 X= -1.755505806939D+00 Y= 1.289249436967D+00 Z= 1.702849942228D+00 - I= 7 X= 4.984127881255D-01 Y= 2.118691713788D+00 Z= -1.997188823277D+00 - I= 8 X= -5.855402137430D-02 Y= -2.141409793705D+00 Z= 2.000409432716D+00 - I= 9 X= 2.351180844539D+00 Y= -1.131166625465D+00 Z= -1.557517112249D+00 - I= 10 X= -3.558819146462D+00 Y= -2.431148644553D-01 Z= 2.385350983511D+00 - I= 11 X= -1.828473098014D+00 Y= -7.945085408540D-01 Z= -1.881542502374D+00 - Leave Link 701 at Thu May 23 14:05:20 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:05:20 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732033 working-precision words and 3277 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5371003 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471292 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471292 working-precision words and 3277 shell-pairs - PrismC was handed 33471292 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471292 working-precision words and 3277 shell-pairs - PrismC was handed 33471292 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471292 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471292 working-precision words and 3277 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471292 working-precision words and 3277 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471292 working-precision words and 3277 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471292 working-precision words and 3277 shell-pairs - PrismC was handed 33471292 working-precision words and 3277 shell-pairs - PrismC was handed 33471292 working-precision words and 3277 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471292 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471292 working-precision words and 3277 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471292 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471292 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471292 working-precision words and 3277 shell-pairs - PrismC was handed 33471292 working-precision words and 3277 shell-pairs - PrismC was handed 33471292 working-precision words and 3277 shell-pairs - PrismC was handed 33471292 working-precision words and 3277 shell-pairs - IPart= 8 NShTot= 328334 NShNF= 328334 NShFF= 0 MinMC= 7 - NShCPU= 328334 NBCPU= 7140 AvBCPU= 46.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 253650 NShNF= 253650 NShFF= 0 MinMC= 7 - NShCPU= 253650 NBCPU= 5566 AvBCPU= 45.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 189776 NShNF= 189776 NShFF= 0 MinMC= 7 - NShCPU= 189776 NBCPU= 4474 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 200188 NShNF= 200188 NShFF= 0 MinMC= 7 - NShCPU= 200188 NBCPU= 4635 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 194851 NShNF= 194851 NShFF= 0 MinMC= 7 - NShCPU= 194851 NBCPU= 4685 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 205647 NShNF= 205647 NShFF= 0 MinMC= 7 - NShCPU= 205647 NBCPU= 4903 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 168171 NShNF= 168171 NShFF= 0 MinMC= 7 - NShCPU= 168171 NBCPU= 3672 AvBCPU= 45.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 189665 NShNF= 189665 NShFF= 0 MinMC= 7 - NShCPU= 189665 NBCPU= 5179 AvBCPU= 36.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 217089 NShNF= 217089 NShFF= 0 MinMC= 7 - NShCPU= 217089 NBCPU= 4627 AvBCPU= 46.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 305726 NShNF= 305726 NShFF= 0 MinMC= 7 - NShCPU= 305726 NBCPU= 6299 AvBCPU= 48.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 252634 NShNF= 252634 NShFF= 0 MinMC= 7 - NShCPU= 252634 NBCPU= 5171 AvBCPU= 48.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 172091 NShNF= 172091 NShFF= 0 MinMC= 7 - NShCPU= 172091 NBCPU= 4533 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 184226 NShNF= 184226 NShFF= 0 MinMC= 7 - NShCPU= 184226 NBCPU= 4579 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 165328 NShNF= 165328 NShFF= 0 MinMC= 7 - NShCPU= 165328 NBCPU= 4604 AvBCPU= 35.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 188959 NShNF= 188959 NShFF= 0 MinMC= 7 - NShCPU= 188959 NBCPU= 4820 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 175340 NShNF= 175340 NShFF= 0 MinMC= 7 - NShCPU= 175340 NBCPU= 4731 AvBCPU= 37.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 244573 NShNF= 244573 NShFF= 0 MinMC= 7 - NShCPU= 244573 NBCPU= 5477 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 189314 NShNF= 189314 NShFF= 0 MinMC= 7 - NShCPU= 189314 NBCPU= 4843 AvBCPU= 39.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 245192 NShNF= 245192 NShFF= 0 MinMC= 7 - NShCPU= 245192 NBCPU= 5855 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 232638 NShNF= 232638 NShFF= 0 MinMC= 7 - NShCPU= 232638 NBCPU= 5502 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5781505 LenVP= 33471293 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 0 9311 of 10072 points in 10 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10050 of 11638 points in 12 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10323 of 11666 points in 13 batches and 89 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 8972 of 9854 points in 10 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10538 of 12634 points in 14 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 16604 of 17188 points in 13 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10639 of 11680 points in 11 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9971 of 10936 points in 11 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 12436 of 14264 points in 13 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 14814 of 16436 points in 14 batches and 91 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 12638 of 13562 points in 11 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10835 of 11526 points in 8 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11562 of 12558 points in 14 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11396 of 12242 points in 10 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10784 of 12060 points in 12 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11185 of 12494 points in 12 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9605 of 10444 points in 10 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10232 of 10894 points in 9 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11526 of 12270 points in 11 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11835 of 12938 points in 12 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.014532859945D-01 Y= -1.725947970951D-01 Z= 6.034194903065D-01 - I= 1 X= 4.121808097840D-04 Y= 2.613112961569D-04 Z= -6.765178251156D-04 - I= 2 X= -3.610370195886D-04 Y= -2.968032891371D-04 Z= 4.345057376600D-04 - I= 3 X= -7.311133548615D-05 Y= 1.450732012387D-04 Z= 1.849095273532D-04 - I= 4 X= -1.669963251199D-04 Y= -4.282406511225D-05 Z= 4.174875349817D-04 - I= 5 X= 6.756260515317D-05 Y= -1.726370943067D-05 Z= -5.593924468905D-05 - I= 6 X= 2.454492110167D-04 Y= -5.695884859391D-05 Z= -9.485674941789D-05 - I= 7 X= 3.135048110459D-05 Y= -6.121822810901D-06 Z= -1.254421882546D-05 - I= 8 X= 1.082043198616D-04 Y= 2.079254009413D-06 Z= -1.052379358679D-05 - I= 9 X= -3.487075187270D-05 Y= -7.606138903160D-07 Z= -5.114072910306D-05 - I= 10 X= -6.868828424178D-05 Y= 5.786379193573D-07 Z= -1.419927957480D-05 - I= 11 X= -1.600437105833D-04 Y= 1.168995969092D-05 Z= -1.211809596715D-04 - Leave Link 703 at Thu May 23 14:05:25 2019, MaxMem= 671088640 cpu: 90.1 elap: 4.5 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.01453286D-01-1.72594797D-01 6.03419490D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000412181 0.000261311 -0.000676518 - 2 8 -0.000361037 -0.000296803 0.000434506 - 3 6 -0.000073111 0.000145073 0.000184910 - 4 6 -0.000166996 -0.000042824 0.000417488 - 5 1 0.000067563 -0.000017264 -0.000055939 - 6 1 0.000245449 -0.000056959 -0.000094857 - 7 1 0.000031350 -0.000006122 -0.000012544 - 8 1 0.000108204 0.000002079 -0.000010524 - 9 1 -0.000034871 -0.000000761 -0.000051141 - 10 1 -0.000068688 0.000000579 -0.000014199 - 11 1 -0.000160044 0.000011690 -0.000121181 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000676518 RMS 0.000213935 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000353986 -0.000685657 -0.000316894 - 2 8 -0.000344880 0.000521213 0.000128956 - 3 6 -0.000018240 0.000050690 0.000240168 - 4 6 -0.000111568 0.000348885 0.000264290 - 5 1 0.000054643 -0.000031809 -0.000063200 - 6 1 0.000214834 -0.000035321 -0.000158386 - 7 1 0.000027593 -0.000005573 -0.000019628 - 8 1 0.000104143 -0.000008559 -0.000030070 - 9 1 -0.000041256 -0.000039397 -0.000024036 - 10 1 -0.000068699 -0.000011931 0.000007628 - 11 1 -0.000170557 -0.000102541 -0.000028829 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000685657 RMS 0.000213935 - Final forces over variables, Energy=-2.30712039D+02: - -8.49488853D-04 2.60074253D-05 3.26867504D-04 1.70078868D-04 - 3.36519245D-05-4.56750890D-04 1.74150714D-06 6.45875734D-06 - -2.95340066D-05 3.11139301D-04-1.45482846D-03 1.41915737D-03 - -2.97603350D-04-1.57987230D-04 4.47129011D-04-8.05001470D-05 - -1.40965306D-04 3.50829404D-05-1.14316660D-04 1.92493893D-04 - -5.33079077D-04 8.45359600D-04 9.82502902D-05-2.83170835D-04 - -3.45053041D-04 1.81018148D-03-7.85664836D-05 2.87284438D-05 - -2.23653732D-04-7.22266864D-05 3.17906085D-05 2.53891126D-04 - -9.03894684D-05 1.36278265D-05 2.35728344D-04-1.89256292D-04 - -8.52389966D-05 1.36861521D-04-7.96573331D-04-2.29428452D-04 - -4.39821308D-04 - Leave Link 716 at Thu May 23 14:05:25 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000556567 RMS 0.000216566 - Search for a saddle point. - Step number 34 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 33 34 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00538 -0.00023 0.00100 0.00205 0.00419 - Eigenvalues --- 0.00953 0.02359 0.03625 0.04497 0.04530 - Eigenvalues --- 0.04559 0.09045 0.11423 0.11513 0.11918 - Eigenvalues --- 0.12607 0.16176 0.16971 0.29835 0.33719 - Eigenvalues --- 0.33919 0.34289 0.34899 0.35151 0.36591 - Eigenvalues --- 0.48473 0.52609 - Eigenvectors required to have negative eigenvalues: - D2 D3 A3 A2 R3 - 1 0.63697 0.53032 0.51210 -0.15793 -0.12907 - A16 D13 D14 D15 D8 - 1 0.07396 0.02749 0.02497 0.02196 0.01908 - Eigenvalue 2 is -2.35D-04 should be greater than 0.000000 Eigenvector: - D1 D2 D3 R3 D13 - 1 0.74651 -0.38680 0.33704 -0.30566 0.14229 - D15 D14 A16 A2 A3 - 1 0.14168 0.14064 0.12546 0.09411 0.03093 - RFO step: Lambda0=3.470715512D-06 Lambda=-2.35904090D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.06879364 RMS(Int)= 0.05944048 - Iteration 2 RMS(Cart)= 0.03694080 RMS(Int)= 0.01514185 - Iteration 3 RMS(Cart)= 0.01461273 RMS(Int)= 0.00338016 - Iteration 4 RMS(Cart)= 0.00045816 RMS(Int)= 0.00334927 - Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00334927 - ITry= 1 IFail=0 DXMaxC= 3.41D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47193 0.00050 0.00000 0.00077 0.00077 2.47270 - R2 1.83779 -0.00005 0.00000 -0.00003 -0.00003 1.83776 - R3 5.01036 0.00012 0.00000 -0.15635 -0.15635 4.85400 - R4 2.87892 -0.00009 0.00000 -0.00042 -0.00042 2.87850 - R5 2.05991 -0.00002 0.00000 -0.00008 -0.00008 2.05984 - R6 2.05796 0.00026 0.00000 0.00091 0.00091 2.05888 - R7 2.05916 -0.00001 0.00000 -0.00010 -0.00010 2.05905 - R8 2.05941 0.00002 0.00000 0.00029 0.00029 2.05970 - R9 2.05983 0.00000 0.00000 -0.00033 -0.00033 2.05950 - R10 2.05817 -0.00036 0.00000 -0.00126 -0.00126 2.05691 - A1 1.84491 0.00045 0.00000 -0.00238 -0.01569 1.82922 - A2 1.33829 -0.00048 0.00000 0.06343 0.05017 1.38847 - A3 3.00360 0.00014 0.00000 0.04984 0.03968 3.04328 - A4 1.94421 0.00008 0.00000 0.00151 0.00151 1.94572 - A5 1.93612 -0.00008 0.00000 -0.00116 -0.00116 1.93496 - A6 1.93919 0.00002 0.00000 -0.00016 -0.00016 1.93903 - A7 1.88391 -0.00001 0.00000 0.00007 0.00007 1.88398 - A8 1.88087 0.00000 0.00000 0.00165 0.00165 1.88252 - A9 1.87682 -0.00001 0.00000 -0.00194 -0.00195 1.87487 - A10 1.94128 0.00004 0.00000 -0.00007 -0.00008 1.94120 - A11 1.94065 0.00020 0.00000 0.00239 0.00239 1.94304 - A12 1.93317 -0.00055 0.00000 -0.00529 -0.00529 1.92789 - A13 1.88064 -0.00003 0.00000 0.00081 0.00081 1.88145 - A14 1.88069 0.00009 0.00000 -0.00084 -0.00085 1.87983 - A15 1.88497 0.00028 0.00000 0.00316 0.00316 1.88813 - A16 1.93834 -0.00056 0.00000 0.05674 0.05674 1.99508 - D1 1.85954 0.00009 0.00000 0.58944 0.58898 2.44852 - D2 2.23462 -0.00025 0.00000 -0.28073 -0.28203 1.95259 - D3 -2.15490 -0.00014 0.00000 0.28549 0.28679 -1.86811 - D4 1.06303 0.00007 0.00000 0.00283 0.00283 1.06585 - D5 -1.03301 -0.00005 0.00000 0.00024 0.00024 -1.03276 - D6 -3.12907 -0.00016 0.00000 -0.00180 -0.00179 -3.13087 - D7 -1.03606 0.00009 0.00000 0.00251 0.00251 -1.03355 - D8 -3.13209 -0.00003 0.00000 -0.00008 -0.00008 -3.13217 - D9 1.05503 -0.00015 0.00000 -0.00211 -0.00211 1.05292 - D10 -3.12285 0.00014 0.00000 0.00583 0.00583 -3.11703 - D11 1.06430 0.00002 0.00000 0.00324 0.00324 1.06754 - D12 -1.03177 -0.00010 0.00000 0.00120 0.00121 -1.03056 - D13 -1.11750 0.00022 0.00000 0.10215 0.10214 -1.01536 - D14 1.00952 -0.00002 0.00000 0.09828 0.09828 1.10780 - D15 3.03668 0.00013 0.00000 0.10042 0.10042 3.13710 - Item Value Threshold Converged? - Maximum Force 0.000557 0.000450 NO - RMS Force 0.000217 0.000300 YES - Maximum Displacement 0.341448 0.001800 NO - RMS Displacement 0.103511 0.001200 NO - Predicted change in Energy=-9.008959D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:05:25 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.380176 -0.574354 -0.393507 - 2 8 0 1.316152 0.723144 -0.550219 - 3 6 0 -1.872118 0.192147 -0.352190 - 4 6 0 -1.462009 -0.360389 1.006767 - 5 1 0 -2.863265 -0.156579 -0.642289 - 6 1 0 -1.168423 -0.115970 -1.124789 - 7 1 0 -1.890498 1.281560 -0.343332 - 8 1 0 -1.418986 -1.449400 0.993254 - 9 1 0 -2.166368 -0.064430 1.783964 - 10 1 0 2.114357 -0.857767 -0.964835 - 11 1 0 -0.475637 0.006465 1.284724 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308494 0.000000 - 3 C 3.341653 3.238246 0.000000 - 4 C 3.175620 3.363990 1.523236 0.000000 - 5 H 4.271208 4.271992 1.090018 2.173578 0.000000 - 6 H 2.690770 2.684652 1.089510 2.165517 1.762653 - 7 H 3.760883 3.261478 1.089604 2.168494 1.761787 - 8 H 3.244090 3.818800 2.170304 1.089944 2.536203 - 9 H 4.192777 4.265751 2.171536 1.089839 2.526036 - 10 H 0.972502 1.818877 4.167689 4.113999 5.037104 - 11 H 2.568628 2.662922 2.159658 1.088472 3.072577 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756462 0.000000 - 8 H 2.515337 3.076837 0.000000 - 9 H 3.075614 2.532427 1.761234 0.000000 - 10 H 3.369346 4.582777 4.082726 5.148775 0.000000 - 11 H 2.510119 2.505647 1.759092 1.764324 3.537722 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 6.51D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.575905 -0.455772 0.369998 - 2 8 0 -1.585873 0.522985 -0.498388 - 3 6 0 1.554988 0.707721 0.267838 - 4 6 0 1.527573 -0.725788 -0.246505 - 5 1 0 2.443837 0.899165 0.869034 - 6 1 0 0.681329 0.915409 0.884780 - 7 1 0 1.549191 1.420339 -0.556407 - 8 1 0 1.508365 -1.440002 0.576604 - 9 1 0 2.403364 -0.944645 -0.857113 - 10 1 0 -2.426959 -0.384040 0.835102 - 11 1 0 0.639729 -0.895530 -0.852881 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7137557 2.9442990 2.6968555 - Leave Link 202 at Thu May 23 14:05:25 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 123.4164794226 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:05:25 2019, MaxMem= 671088640 cpu: 1.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.11D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:05:25 2019, MaxMem= 671088640 cpu: 5.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:05:26 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999334 -0.035304 0.005729 -0.007175 Ang= -4.18 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652314589747 - Leave Link 401 at Thu May 23 14:05:26 2019, MaxMem= 671088640 cpu: 13.7 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.690076257261 - DIIS: error= 8.31D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.690076257261 IErMin= 1 ErrMin= 8.31D-03 - ErrMax= 8.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-02 BMatP= 4.83D-02 - IDIUse=3 WtCom= 9.17D-01 WtEn= 8.31D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.012 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.77D-04 MaxDP=1.65D-02 OVMax= 6.24D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.709826557843 Delta-E= -0.019750300582 Rises=F Damp=F - DIIS: error= 2.18D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.709826557843 IErMin= 2 ErrMin= 2.18D-03 - ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-03 BMatP= 4.83D-02 - IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 - Coeff-Com: -0.187D+00 0.119D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.182D+00 0.118D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.58D-04 MaxDP=6.18D-03 DE=-1.98D-02 OVMax= 2.67D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711524452816 Delta-E= -0.001697894973 Rises=F Damp=F - DIIS: error= 7.53D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711524452816 IErMin= 3 ErrMin= 7.53D-04 - ErrMax= 7.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 2.45D-03 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.53D-03 - Coeff-Com: -0.247D-01 0.335D-01 0.991D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.245D-01 0.332D-01 0.991D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.91D-05 MaxDP=1.93D-03 DE=-1.70D-03 OVMax= 9.97D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711674838668 Delta-E= -0.000150385851 Rises=F Damp=F - DIIS: error= 4.91D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711674838668 IErMin= 4 ErrMin= 4.91D-04 - ErrMax= 4.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 2.31D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.91D-03 - Coeff-Com: 0.157D-01-0.163D+00 0.510D+00 0.637D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.156D-01-0.162D+00 0.507D+00 0.639D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.73D-05 MaxDP=1.20D-03 DE=-1.50D-04 OVMax= 6.64D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711743901728 Delta-E= -0.000069063060 Rises=F Damp=F - DIIS: error= 3.48D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711743901728 IErMin= 5 ErrMin= 3.48D-04 - ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-05 BMatP= 1.67D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03 - Coeff-Com: 0.117D-01-0.780D-01 0.165D-01 0.286D+00 0.764D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.116D-01-0.778D-01 0.164D-01 0.285D+00 0.764D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.26D-05 MaxDP=9.90D-04 DE=-6.91D-05 OVMax= 7.05D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711783460558 Delta-E= -0.000039558830 Rises=F Damp=F - DIIS: error= 2.90D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711783460558 IErMin= 6 ErrMin= 2.90D-04 - ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 3.87D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 - Coeff-Com: -0.249D-02 0.437D-01-0.202D+00-0.194D+00 0.188D+00 0.117D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.248D-02 0.436D-01-0.201D+00-0.193D+00 0.187D+00 0.117D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.10D-05 MaxDP=1.31D-03 DE=-3.96D-05 OVMax= 1.05D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711824575416 Delta-E= -0.000041114858 Rises=F Damp=F - DIIS: error= 2.59D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711824575416 IErMin= 7 ErrMin= 2.59D-04 - ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-06 BMatP= 1.52D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 - Coeff-Com: -0.393D-02 0.266D-01 0.732D-02-0.111D+00-0.294D+00-0.105D-01 - Coeff-Com: 0.139D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.392D-02 0.265D-01 0.730D-02-0.111D+00-0.294D+00-0.105D-01 - Coeff: 0.139D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.18D-05 MaxDP=1.37D-03 DE=-4.11D-05 OVMax= 1.11D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711856816677 Delta-E= -0.000032241261 Rises=F Damp=F - DIIS: error= 2.07D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711856816677 IErMin= 8 ErrMin= 2.07D-04 - ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-06 BMatP= 7.58D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 - Coeff-Com: 0.618D-02-0.735D-01 0.232D+00 0.297D+00 0.407D-02-0.121D+01 - Coeff-Com: -0.883D+00 0.262D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.617D-02-0.734D-01 0.232D+00 0.296D+00 0.406D-02-0.120D+01 - Coeff: -0.881D+00 0.262D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.80D-05 MaxDP=2.70D-03 DE=-3.22D-05 OVMax= 2.04D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711893057232 Delta-E= -0.000036240556 Rises=F Damp=F - DIIS: error= 8.72D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711893057232 IErMin= 9 ErrMin= 8.72D-05 - ErrMax= 8.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 4.45D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.290D-02-0.278D-01 0.488D-01 0.115D+00 0.870D-01-0.269D+00 - Coeff-Com: -0.685D+00 0.535D+00 0.119D+01 - Coeff: 0.290D-02-0.278D-01 0.488D-01 0.115D+00 0.870D-01-0.269D+00 - Coeff: -0.685D+00 0.535D+00 0.119D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.96D-05 MaxDP=1.44D-03 DE=-3.62D-05 OVMax= 1.04D-02 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711899764337 Delta-E= -0.000006707104 Rises=F Damp=F - DIIS: error= 2.27D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711899764337 IErMin=10 ErrMin= 2.27D-05 - ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 1.03D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.580D-03 0.883D-02-0.416D-01-0.307D-01 0.219D-01 0.208D+00 - Coeff-Com: -0.192D-01-0.470D+00 0.444D+00 0.879D+00 - Coeff: -0.580D-03 0.883D-02-0.416D-01-0.307D-01 0.219D-01 0.208D+00 - Coeff: -0.192D-01-0.470D+00 0.444D+00 0.879D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.43D-06 MaxDP=4.10D-04 DE=-6.71D-06 OVMax= 2.95D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 11 Pass 1 IDiag 1: - E= -230.711923697863 Delta-E= -0.000023933526 Rises=F Damp=F - DIIS: error= 2.48D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711923697863 IErMin= 1 ErrMin= 2.48D-05 - ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-07 BMatP= 9.03D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.43D-06 MaxDP=4.10D-04 DE=-2.39D-05 OVMax= 1.16D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711923873323 Delta-E= -0.000000175460 Rises=F Damp=F - DIIS: error= 5.17D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711923873323 IErMin= 2 ErrMin= 5.17D-06 - ErrMax= 5.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 9.03D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.466D-01 0.105D+01 - Coeff: -0.466D-01 0.105D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.16D-07 MaxDP=1.65D-05 DE=-1.75D-07 OVMax= 3.85D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711923877526 Delta-E= -0.000000004203 Rises=F Damp=F - DIIS: error= 4.14D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711923877526 IErMin= 3 ErrMin= 4.14D-06 - ErrMax= 4.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-09 BMatP= 1.59D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.293D-01 0.447D+00 0.583D+00 - Coeff: -0.293D-01 0.447D+00 0.583D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.45D-07 MaxDP=6.53D-06 DE=-4.20D-09 OVMax= 2.20D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711923879331 Delta-E= -0.000000001805 Rises=F Damp=F - DIIS: error= 1.86D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711923879331 IErMin= 4 ErrMin= 1.86D-06 - ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 8.63D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.522D-02 0.366D-01 0.229D+00 0.739D+00 - Coeff: -0.522D-02 0.366D-01 0.229D+00 0.739D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.51D-08 MaxDP=3.74D-06 DE=-1.81D-09 OVMax= 2.46D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711923879973 Delta-E= -0.000000000643 Rises=F Damp=F - DIIS: error= 1.47D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711923879973 IErMin= 5 ErrMin= 1.47D-06 - ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-10 BMatP= 1.24D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.389D-02-0.876D-01-0.158D-01 0.415D+00 0.685D+00 - Coeff: 0.389D-02-0.876D-01-0.158D-01 0.415D+00 0.685D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.83D-08 MaxDP=3.86D-06 DE=-6.43D-10 OVMax= 2.46D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711923880460 Delta-E= -0.000000000487 Rises=F Damp=F - DIIS: error= 1.27D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711923880460 IErMin= 6 ErrMin= 1.27D-06 - ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 5.53D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.734D-03 0.952D-02-0.574D-01-0.292D+00-0.208D+00 0.155D+01 - Coeff: 0.734D-03 0.952D-02-0.574D-01-0.292D+00-0.208D+00 0.155D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.27D-07 MaxDP=6.37D-06 DE=-4.87D-10 OVMax= 4.40D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711923881084 Delta-E= -0.000000000624 Rises=F Damp=F - DIIS: error= 9.59D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711923881084 IErMin= 7 ErrMin= 9.59D-07 - ErrMax= 9.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 1.66D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.226D-02 0.516D-01 0.213D-01-0.203D+00-0.379D+00-0.409D+00 - Coeff-Com: 0.192D+01 - Coeff: -0.226D-02 0.516D-01 0.213D-01-0.203D+00-0.379D+00-0.409D+00 - Coeff: 0.192D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.89D-07 MaxDP=9.33D-06 DE=-6.24D-10 OVMax= 6.64D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711923881737 Delta-E= -0.000000000653 Rises=F Damp=F - DIIS: error= 5.44D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711923881737 IErMin= 8 ErrMin= 5.44D-07 - ErrMax= 5.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-11 BMatP= 1.01D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.401D-03-0.538D-02 0.372D-01 0.179D+00 0.142D+00-0.107D+01 - Coeff-Com: 0.135D+00 0.158D+01 - Coeff: -0.401D-03-0.538D-02 0.372D-01 0.179D+00 0.142D+00-0.107D+01 - Coeff: 0.135D+00 0.158D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.75D-07 MaxDP=8.36D-06 DE=-6.53D-10 OVMax= 6.15D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711923882046 Delta-E= -0.000000000309 Rises=F Damp=F - DIIS: error= 1.93D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711923882046 IErMin= 9 ErrMin= 1.93D-07 - ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 4.26D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.102D-02-0.269D-01 0.240D-02 0.153D+00 0.221D+00-0.181D+00 - Coeff-Com: -0.811D+00 0.556D+00 0.108D+01 - Coeff: 0.102D-02-0.269D-01 0.240D-02 0.153D+00 0.221D+00-0.181D+00 - Coeff: -0.811D+00 0.556D+00 0.108D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.81D-08 MaxDP=4.22D-06 DE=-3.09D-10 OVMax= 3.09D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711923882102 Delta-E= -0.000000000057 Rises=F Damp=F - DIIS: error= 5.82D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711923882102 IErMin=10 ErrMin= 5.82D-08 - ErrMax= 5.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-13 BMatP= 1.15D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.130D-04 0.227D-02-0.439D-02-0.386D-01-0.396D-01 0.175D+00 - Coeff-Com: 0.504D-01-0.305D+00-0.982D-01 0.126D+01 - Coeff: 0.130D-04 0.227D-02-0.439D-02-0.386D-01-0.396D-01 0.175D+00 - Coeff: 0.504D-01-0.305D+00-0.982D-01 0.126D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.02D-08 MaxDP=9.29D-07 DE=-5.67D-11 OVMax= 6.97D-06 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711923882104 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 1.31D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711923882104 IErMin=11 ErrMin= 1.31D-08 - ErrMax= 1.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-14 BMatP= 8.68D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.800D-04 0.246D-02-0.316D-03-0.175D-01-0.209D-01 0.217D-01 - Coeff-Com: 0.862D-01-0.733D-01-0.108D+00 0.104D+00 0.101D+01 - Coeff: -0.800D-04 0.246D-02-0.316D-03-0.175D-01-0.209D-01 0.217D-01 - Coeff: 0.862D-01-0.733D-01-0.108D+00 0.104D+00 0.101D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.98D-09 MaxDP=8.10D-08 DE=-1.99D-12 OVMax= 5.79D-07 - - SCF Done: E(UM062X) = -230.711923882 A.U. after 21 cycles - NFock= 21 Conv=0.20D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - = 0.000000000000E+00 - KE= 2.295053696783D+02 PE=-7.879745954996D+02 EE= 2.043408225166D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:06:17 2019, MaxMem= 671088640 cpu: 704.8 elap: 51.1 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 1.98D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670708466 working-precision words and 3286 shell-pairs - IPart= 0 NShTot= 3286 NBatch= 59 AvBLen= 55.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33460823 working-precision words and 3393 shell-pairs - PRISM was handed 33460823 working-precision words and 3393 shell-pairs - PRISM was handed 33460823 working-precision words and 3393 shell-pairs - PRISM was handed 33460823 working-precision words and 3393 shell-pairs - PRISM was handed 33460823 working-precision words and 3393 shell-pairs - PRISM was handed 33460823 working-precision words and 3393 shell-pairs - PRISM was handed 33460823 working-precision words and 3393 shell-pairs - PRISM was handed 33460823 working-precision words and 3393 shell-pairs - PRISM was handed 33460823 working-precision words and 3393 shell-pairs - PRISM was handed 33460823 working-precision words and 3393 shell-pairs - PRISM was handed 33460823 working-precision words and 3393 shell-pairs - PRISM was handed 33460823 working-precision words and 3393 shell-pairs - PRISM was handed 33460823 working-precision words and 3393 shell-pairs - PRISM was handed 33460823 working-precision words and 3393 shell-pairs - PRISM was handed 33460823 working-precision words and 3393 shell-pairs - PRISM was handed 33460823 working-precision words and 3393 shell-pairs - PRISM was handed 33460823 working-precision words and 3393 shell-pairs - PRISM was handed 33460823 working-precision words and 3393 shell-pairs - PRISM was handed 33460823 working-precision words and 3393 shell-pairs - PRISM was handed 33460823 working-precision words and 3393 shell-pairs - IPart= 6 NShTot= 174 NBatch= 33 AvBLen= 5.3 - IPart= 14 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 10 NShTot= 164 NBatch= 25 AvBLen= 6.6 - IPart= 2 NShTot= 194 NBatch= 49 AvBLen= 4.0 - IPart= 13 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 12 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 0 NShTot= 207 NBatch= 60 AvBLen= 3.5 - IPart= 1 NShTot= 203 NBatch= 57 AvBLen= 3.6 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 4 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 11 NShTot= 164 NBatch= 25 AvBLen= 6.6 - IPart= 3 NShTot= 191 NBatch= 47 AvBLen= 4.1 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 5 NShTot= 177 NBatch= 36 AvBLen= 4.9 - IPart= 15 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 8 NShTot= 167 NBatch= 27 AvBLen= 6.2 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33474382 working-precision words and 3182 shell-pairs - PRISM was handed 33474382 working-precision words and 3182 shell-pairs - PRISM was handed 33474382 working-precision words and 3182 shell-pairs - PRISM was handed 33474382 working-precision words and 3182 shell-pairs - PRISM was handed 33474382 working-precision words and 3182 shell-pairs - PRISM was handed 33474382 working-precision words and 3182 shell-pairs - PRISM was handed 33474382 working-precision words and 3182 shell-pairs - PRISM was handed 33474382 working-precision words and 3182 shell-pairs - PRISM was handed 33474382 working-precision words and 3182 shell-pairs - PRISM was handed 33474382 working-precision words and 3182 shell-pairs - PRISM was handed 33474382 working-precision words and 3182 shell-pairs - PRISM was handed 33474382 working-precision words and 3182 shell-pairs - PRISM was handed 33474382 working-precision words and 3182 shell-pairs - PRISM was handed 33474382 working-precision words and 3182 shell-pairs - PRISM was handed 33474382 working-precision words and 3182 shell-pairs - PRISM was handed 33474382 working-precision words and 3182 shell-pairs - PRISM was handed 33474382 working-precision words and 3182 shell-pairs - PRISM was handed 33474382 working-precision words and 3182 shell-pairs - PRISM was handed 33474382 working-precision words and 3182 shell-pairs - PRISM was handed 33474382 working-precision words and 3182 shell-pairs - IPart= 3 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 9 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 8 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 2 NShTot= 2024 NBatch= 184 AvBLen= 11.0 - IPart= 19 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 11 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 13 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 12 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 7 NShTot= 1771 NBatch= 161 AvBLen= 11.0 - IPart= 4 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 0 NShTot= 2112 NBatch= 192 AvBLen= 11.0 - IPart= 18 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 10 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 1 NShTot= 2068 NBatch= 188 AvBLen= 11.0 - IPart= 17 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 14 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 15 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 5 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.227155330768D-01 Y= -2.176575898046D-01 Z= 5.553795677109D-01 - I= 1 X= -3.089699330508D-01 Y= -8.022753391744D+00 Z= 5.292401365274D+00 - I= 2 X= -3.292735513808D+00 Y= 8.374118143680D+00 Z= -7.702960886007D+00 - I= 3 X= 2.853151534474D+00 Y= 2.250024065045D+00 Z= 9.585754225558D-01 - I= 4 X= 2.803266909799D+00 Y= -2.311359689697D+00 Z= -8.346691207613D-01 - I= 5 X= 2.443089214375D+00 Y= 8.260657908841D-01 Z= 1.623578336474D+00 - I= 6 X= -1.790786377080D+00 Y= 1.037568626751D+00 Z= 1.832785517785D+00 - I= 7 X= 2.277925667758D-01 Y= 2.198876870870D+00 Z= -1.970601827212D+00 - I= 8 X= 2.103880936200D-01 Y= -2.199516875626D+00 Z= 1.971407657348D+00 - I= 9 X= 2.376209616790D+00 Y= -8.961795229154D-01 Z= -1.664416584862D+00 - I= 10 X= -3.651297851199D+00 Y= -2.885137687208D-01 Z= 2.306307632918D+00 - I= 11 X= -1.870108260694D+00 Y= -9.683302485263D-01 Z= -1.812407513514D+00 - Leave Link 701 at Thu May 23 14:06:18 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:06:18 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670730830 working-precision words and 3292 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5420278 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470684 working-precision words and 3292 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470684 working-precision words and 3292 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470684 working-precision words and 3292 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470684 working-precision words and 3292 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470684 working-precision words and 3292 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470684 working-precision words and 3292 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470684 working-precision words and 3292 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33470684 working-precision words and 3292 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470684 working-precision words and 3292 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470684 working-precision words and 3292 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470684 working-precision words and 3292 shell-pairs - PrismC was handed 33470684 working-precision words and 3292 shell-pairs - PrismC was handed 33470684 working-precision words and 3292 shell-pairs - PrismC was handed 33470684 working-precision words and 3292 shell-pairs - PrismC was handed 33470684 working-precision words and 3292 shell-pairs - PrismC was handed 33470684 working-precision words and 3292 shell-pairs - PrismC was handed 33470684 working-precision words and 3292 shell-pairs - PrismC was handed 33470684 working-precision words and 3292 shell-pairs - PrismC was handed 33470684 working-precision words and 3292 shell-pairs - PrismC was handed 33470684 working-precision words and 3292 shell-pairs - IPart= 18 NShTot= 208445 NShNF= 208445 NShFF= 0 MinMC= 7 - NShCPU= 208445 NBCPU= 5226 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 216087 NShNF= 216087 NShFF= 0 MinMC= 7 - NShCPU= 216087 NBCPU= 4977 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 220343 NShNF= 220343 NShFF= 0 MinMC= 7 - NShCPU= 220343 NBCPU= 5206 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 234750 NShNF= 234750 NShFF= 0 MinMC= 7 - NShCPU= 234750 NBCPU= 5172 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 224564 NShNF= 224564 NShFF= 0 MinMC= 7 - NShCPU= 224564 NBCPU= 5108 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 228526 NShNF= 228526 NShFF= 0 MinMC= 7 - NShCPU= 228526 NBCPU= 5554 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 226700 NShNF= 226700 NShFF= 0 MinMC= 7 - NShCPU= 226700 NBCPU= 5240 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 223450 NShNF= 223450 NShFF= 0 MinMC= 7 - NShCPU= 223450 NBCPU= 5158 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 216166 NShNF= 216166 NShFF= 0 MinMC= 7 - NShCPU= 216166 NBCPU= 5295 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 224402 NShNF= 224402 NShFF= 0 MinMC= 7 - NShCPU= 224402 NBCPU= 5025 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 222902 NShNF= 222902 NShFF= 0 MinMC= 7 - NShCPU= 222902 NBCPU= 5377 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 206548 NShNF= 206548 NShFF= 0 MinMC= 7 - NShCPU= 206548 NBCPU= 4935 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 220902 NShNF= 220902 NShFF= 0 MinMC= 7 - NShCPU= 220902 NBCPU= 5115 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 225423 NShNF= 225423 NShFF= 0 MinMC= 7 - NShCPU= 225423 NBCPU= 5238 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 217424 NShNF= 217424 NShFF= 0 MinMC= 7 - NShCPU= 217424 NBCPU= 5178 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 227822 NShNF= 227822 NShFF= 0 MinMC= 7 - NShCPU= 227822 NBCPU= 4974 AvBCPU= 45.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 223826 NShNF= 223826 NShFF= 0 MinMC= 7 - NShCPU= 223826 NBCPU= 5418 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 222447 NShNF= 222447 NShFF= 0 MinMC= 7 - NShCPU= 222447 NBCPU= 5674 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 185978 NShNF= 185978 NShFF= 0 MinMC= 7 - NShCPU= 185978 NBCPU= 5016 AvBCPU= 37.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 220854 NShNF= 220854 NShFF= 0 MinMC= 7 - NShCPU= 220854 NBCPU= 5168 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5826561 LenVP= 33470685 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 13 9966 of 11034 points in 11 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 13040 of 15690 points in 16 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 9789 of 10430 points in 10 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10676 of 11666 points in 10 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 12620 of 14308 points in 13 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 12207 of 13842 points in 13 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10920 of 12298 points in 12 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10350 of 11350 points in 12 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10972 of 11764 points in 10 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11934 of 13128 points in 12 batches and 99 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 11179 of 12088 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 12089 of 12754 points in 10 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11287 of 12558 points in 14 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10015 of 10676 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10773 of 11308 points in 10 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10526 of 11308 points in 10 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11514 of 12784 points in 11 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10105 of 10732 points in 10 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 13302 of 14546 points in 13 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11680 of 12488 points in 11 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.227155330768D-01 Y= -2.176575898046D-01 Z= 5.553795677109D-01 - I= 1 X= 2.863713356315D-03 Y= -8.874511991213D-04 Z= -7.916999700797D-04 - I= 2 X= -1.302086582495D-03 Y= -5.996144792775D-04 Z= 1.840235358744D-03 - I= 3 X= -1.981200855714D-04 Y= -1.041885822715D-04 Z= -3.613591696784D-04 - I= 4 X= 1.791785125964D-04 Y= -3.703778328599D-04 Z= -1.407546984478D-04 - I= 5 X= -8.327628662874D-05 Y= 5.634818087341D-05 Z= -1.982640181253D-05 - I= 6 X= -5.145896336622D-04 Y= -1.154932759544D-04 Z= 1.212920030369D-05 - I= 7 X= 1.027575154520D-04 Y= 3.141307194943D-05 Z= -8.440637045082D-06 - I= 8 X= -6.288947206226D-05 Y= 3.593683451975D-05 Z= 1.457275127636D-05 - I= 9 X= 1.507347985452D-05 Y= -4.411617941380D-05 Z= 4.342939375968D-05 - I= 10 X= -6.757364293004D-04 Y= 1.615620266753D-03 Z= -1.122814813707D-03 - I= 11 X= -3.240243744997D-04 Y= 3.819231947372D-04 Z= 5.345289867074D-04 - Leave Link 703 at Thu May 23 14:06:24 2019, MaxMem= 671088640 cpu: 117.9 elap: 5.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.22715533D-01-2.17657590D-01 5.55379568D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002863713 -0.000887451 -0.000791700 - 2 8 -0.001302087 -0.000599614 0.001840235 - 3 6 -0.000198120 -0.000104189 -0.000361359 - 4 6 0.000179179 -0.000370378 -0.000140755 - 5 1 -0.000083276 0.000056348 -0.000019826 - 6 1 -0.000514590 -0.000115493 0.000012129 - 7 1 0.000102758 0.000031413 -0.000008441 - 8 1 -0.000062889 0.000035937 0.000014573 - 9 1 0.000015073 -0.000044116 0.000043429 - 10 1 -0.000675736 0.001615620 -0.001122815 - 11 1 -0.000324024 0.000381923 0.000534529 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002863713 RMS 0.000790100 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002452734 0.000053552 -0.001896429 - 2 8 -0.001099558 0.001750268 0.001081188 - 3 6 -0.000269082 -0.000208776 -0.000254351 - 4 6 0.000072558 0.000141250 -0.000404821 - 5 1 -0.000071459 -0.000053914 0.000049900 - 6 1 -0.000519189 0.000072750 0.000058642 - 7 1 0.000104519 -0.000024547 -0.000009508 - 8 1 -0.000050808 -0.000014094 0.000051757 - 9 1 0.000011888 0.000062063 -0.000008148 - 10 1 -0.000482527 -0.001923196 0.000629323 - 11 1 -0.000149075 0.000144644 0.000702448 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002452734 RMS 0.000790100 - Final forces over variables, Energy=-2.30711924D+02: - 4.95908652D-04-5.43842404D-05 1.19277320D-04-9.18027474D-05 - -2.05737886D-05 2.63161999D-04-8.23267516D-06 2.16775293D-05 - 6.74294844D-07-3.64228135D-04 4.48130266D-04-4.76722103D-04 - 1.38516432D-04 7.69492882D-05-8.17923360D-05 1.82304880D-05 - -9.49191515D-06 1.34940818D-06-6.51243670D-06 4.14679311D-05 - 1.98646636D-04-5.52931147D-04-3.40932792D-05 8.51686105D-05 - 2.79229938D-04-5.56566618D-04 8.60427084D-05-2.51085637D-04 - -1.35450980D-04 6.94727859D-05-4.90763199D-05-1.63557811D-04 - 8.51848468D-05-3.33642590D-05-1.47845750D-04 1.35415537D-04 - 1.68664313D-05-9.76150594D-05 2.15493215D-04-1.72228368D-05 - 1.31207279D-04 - Leave Link 716 at Thu May 23 14:06:24 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002373480 RMS 0.000745045 - Search for a saddle point. - Step number 35 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 34 35 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00565 -0.00027 0.00105 0.00228 0.00437 - Eigenvalues --- 0.01075 0.02451 0.03627 0.04502 0.04535 - Eigenvalues --- 0.04559 0.09040 0.11483 0.11512 0.11918 - Eigenvalues --- 0.12623 0.16173 0.16979 0.29836 0.33720 - Eigenvalues --- 0.33919 0.34290 0.34899 0.35152 0.36594 - Eigenvalues --- 0.48485 0.52619 - Eigenvectors required to have negative eigenvalues: - D3 D2 A3 A2 R3 - 1 -0.59540 -0.57932 -0.43560 0.26441 0.12885 - A16 D1 A1 D13 D14 - 1 -0.11472 -0.07244 0.07022 -0.05383 -0.05060 - Eigenvalue 2 is -2.74D-04 should be greater than 0.000000 Eigenvector: - D1 D2 D3 D14 D15 - 1 -0.72389 0.37635 -0.35189 -0.17908 -0.17071 - D13 A3 A16 A2 D9 - 1 -0.16731 0.13573 -0.13214 -0.11454 -0.09435 - RFO step: Lambda0=3.304111478D-05 Lambda=-5.41658127D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.832 - Iteration 1 RMS(Cart)= 0.13478867 RMS(Int)= 0.05945988 - Iteration 2 RMS(Cart)= 0.01509728 RMS(Int)= 0.01447307 - Iteration 3 RMS(Cart)= 0.00736127 RMS(Int)= 0.00244596 - Iteration 4 RMS(Cart)= 0.00023492 RMS(Int)= 0.00244115 - Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00244115 - ITry= 1 IFail=0 DXMaxC= 3.13D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47270 0.00166 0.00000 -0.00076 -0.00076 2.47193 - R2 1.83776 -0.00017 0.00000 0.00003 0.00003 1.83779 - R3 4.85400 0.00078 0.00000 0.20085 0.20085 5.05486 - R4 2.87850 0.00027 0.00000 0.00017 0.00017 2.87867 - R5 2.05984 0.00007 0.00000 0.00019 0.00019 2.06002 - R6 2.05888 -0.00040 0.00000 -0.00157 -0.00157 2.05731 - R7 2.05905 -0.00003 0.00000 -0.00033 -0.00033 2.05873 - R8 2.05970 0.00001 0.00000 0.00011 0.00011 2.05981 - R9 2.05950 0.00000 0.00000 0.00085 0.00085 2.06035 - R10 2.05691 0.00079 0.00000 0.00190 0.00190 2.05881 - A1 1.82922 0.00237 0.00000 0.05757 0.06563 1.89485 - A2 1.38847 -0.00163 0.00000 0.09135 0.09908 1.48755 - A3 3.04328 -0.00098 0.00000 -0.15992 -0.15260 2.89068 - A4 1.94572 -0.00019 0.00000 -0.00626 -0.00626 1.93946 - A5 1.93496 0.00042 0.00000 0.00590 0.00591 1.94087 - A6 1.93903 -0.00005 0.00000 0.00003 0.00002 1.93905 - A7 1.88398 -0.00016 0.00000 -0.00079 -0.00078 1.88320 - A8 1.88252 0.00009 0.00000 0.00202 0.00202 1.88453 - A9 1.87487 -0.00011 0.00000 -0.00083 -0.00084 1.87404 - A10 1.94120 -0.00031 0.00000 -0.00049 -0.00062 1.94058 - A11 1.94304 -0.00054 0.00000 -0.00700 -0.00697 1.93607 - A12 1.92789 0.00185 0.00000 0.01905 0.01900 1.94688 - A13 1.88145 0.00017 0.00000 -0.00661 -0.00663 1.87482 - A14 1.87983 -0.00050 0.00000 0.00559 0.00548 1.88532 - A15 1.88813 -0.00074 0.00000 -0.01102 -0.01097 1.87716 - A16 1.99508 0.00187 0.00000 0.09038 0.09038 2.08546 - D1 2.44852 -0.00029 0.00000 0.39523 0.39939 2.84791 - D2 1.95259 0.00042 0.00000 -0.21613 -0.21119 1.74140 - D3 -1.86811 0.00040 0.00000 0.19388 0.18894 -1.67917 - D4 1.06585 -0.00018 0.00000 0.07866 0.07864 1.14450 - D5 -1.03276 0.00017 0.00000 0.09212 0.09210 -0.94066 - D6 -3.13087 0.00022 0.00000 0.09788 0.09790 -3.03296 - D7 -1.03355 -0.00013 0.00000 0.07986 0.07985 -0.95370 - D8 -3.13217 0.00022 0.00000 0.09332 0.09331 -3.03886 - D9 1.05292 0.00027 0.00000 0.09908 0.09911 1.15203 - D10 -3.11703 -0.00023 0.00000 0.07700 0.07699 -3.04003 - D11 1.06754 0.00012 0.00000 0.09047 0.09045 1.15799 - D12 -1.03056 0.00016 0.00000 0.09623 0.09625 -0.93431 - D13 -1.01536 -0.00019 0.00000 0.11336 0.11328 -0.90207 - D14 1.10780 0.00024 0.00000 0.12783 0.12790 1.23570 - D15 3.13710 -0.00020 0.00000 0.11729 0.11731 -3.02878 - Item Value Threshold Converged? - Maximum Force 0.002373 0.000450 NO - RMS Force 0.000745 0.000300 NO - Maximum Displacement 0.313200 0.001800 NO - RMS Displacement 0.133052 0.001200 NO - Predicted change in Energy=-3.459405D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:06:24 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.514817 -0.483112 -0.412309 - 2 8 0 1.371845 0.785714 -0.696454 - 3 6 0 -1.903835 0.181024 -0.339734 - 4 6 0 -1.512620 -0.394676 1.015271 - 5 1 0 -2.949042 -0.027852 -0.568359 - 6 1 0 -1.295805 -0.241903 -1.137641 - 7 1 0 -1.764176 1.261237 -0.362002 - 8 1 0 -1.554014 -1.483865 1.007340 - 9 1 0 -2.190103 -0.047980 1.796011 - 10 1 0 2.280095 -0.826361 -0.904566 - 11 1 0 -0.503782 -0.097798 1.299990 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308090 0.000000 - 3 C 3.483321 3.350071 0.000000 - 4 C 3.348310 3.555764 1.523325 0.000000 - 5 H 4.489727 4.398677 1.090117 2.169274 0.000000 - 6 H 2.912711 2.892576 1.088680 2.169188 1.761560 - 7 H 3.714442 3.189452 1.089431 2.168458 1.763021 - 8 H 3.526278 4.076095 2.169986 1.090004 2.559082 - 9 H 4.335026 4.426612 2.166980 1.090291 2.483272 - 10 H 0.972516 1.861992 4.340407 4.272799 5.300427 - 11 H 2.674916 2.878256 2.174071 1.089475 3.078135 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.755112 0.000000 - 8 H 2.492004 3.074874 0.000000 - 9 H 3.073058 2.559782 1.757378 0.000000 - 10 H 3.630837 4.583510 4.334523 5.280309 0.000000 - 11 H 2.567121 2.489535 1.763466 1.758464 3.625030 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.88D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.660581 -0.498247 0.311723 - 2 8 0 -1.669822 0.575425 -0.435433 - 3 6 0 1.603781 0.716254 0.262181 - 4 6 0 1.634730 -0.722382 -0.237706 - 5 1 0 2.554259 0.994355 0.717820 - 6 1 0 0.821865 0.857787 1.006358 - 7 1 0 1.406039 1.410722 -0.553585 - 8 1 0 1.730310 -1.425084 0.590052 - 9 1 0 2.482580 -0.885155 -0.903582 - 10 1 0 -2.512883 -0.559741 0.776038 - 11 1 0 0.729997 -0.973546 -0.790275 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.6851178 2.7098388 2.4554843 - Leave Link 202 at Thu May 23 14:06:24 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.1867526236 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:06:24 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.17D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:06:24 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:06:24 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999859 -0.015432 -0.002124 -0.006216 Ang= -1.92 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652711072071 - Leave Link 401 at Thu May 23 14:06:25 2019, MaxMem= 671088640 cpu: 11.7 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.696947216706 - DIIS: error= 7.36D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.696947216706 IErMin= 1 ErrMin= 7.36D-03 - ErrMax= 7.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-02 BMatP= 4.08D-02 - IDIUse=3 WtCom= 9.26D-01 WtEn= 7.36D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.013 Goal= None Shift= 0.000 - Gap= 0.986 Goal= None Shift= 0.000 - GapD= 0.986 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.89D-04 MaxDP=1.02D-02 OVMax= 3.59D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.710541551074 Delta-E= -0.013594334368 Rises=F Damp=F - DIIS: error= 1.65D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.710541551074 IErMin= 2 ErrMin= 1.65D-03 - ErrMax= 1.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-03 BMatP= 4.08D-02 - IDIUse=3 WtCom= 9.83D-01 WtEn= 1.65D-02 - Coeff-Com: -0.135D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.132D+00 0.113D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.15D-04 MaxDP=3.37D-03 DE=-1.36D-02 OVMax= 1.54D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711361642711 Delta-E= -0.000820091636 Rises=F Damp=F - DIIS: error= 8.31D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711361642711 IErMin= 3 ErrMin= 8.31D-04 - ErrMax= 8.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-04 BMatP= 1.38D-03 - IDIUse=3 WtCom= 9.92D-01 WtEn= 8.31D-03 - Coeff-Com: -0.660D-01 0.427D+00 0.639D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.654D-01 0.423D+00 0.642D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.40D-05 MaxDP=1.44D-03 DE=-8.20D-04 OVMax= 4.77D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711441940116 Delta-E= -0.000080297405 Rises=F Damp=F - DIIS: error= 5.69D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711441940116 IErMin= 4 ErrMin= 5.69D-04 - ErrMax= 5.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 4.40D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.69D-03 - Coeff-Com: 0.101D-01-0.159D+00 0.372D+00 0.776D+00 - Coeff-En: 0.000D+00 0.000D+00 0.165D-01 0.983D+00 - Coeff: 0.101D-01-0.158D+00 0.370D+00 0.778D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.28D-05 MaxDP=1.11D-03 DE=-8.03D-05 OVMax= 4.39D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711489242994 Delta-E= -0.000047302878 Rises=F Damp=F - DIIS: error= 1.90D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711489242994 IErMin= 5 ErrMin= 1.90D-04 - ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.67D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 - Coeff-Com: 0.794D-02-0.777D-01 0.489D-01 0.229D+00 0.791D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.793D-02-0.775D-01 0.488D-01 0.229D+00 0.792D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.12D-06 MaxDP=4.17D-04 DE=-4.73D-05 OVMax= 2.10D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.711510968417 Delta-E= -0.000021725423 Rises=F Damp=F - DIIS: error= 1.27D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711510968417 IErMin= 1 ErrMin= 1.27D-04 - ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-06 BMatP= 3.65D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.12D-06 MaxDP=4.17D-04 DE=-2.17D-05 OVMax= 2.15D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.711515073415 Delta-E= -0.000004104998 Rises=F Damp=F - DIIS: error= 1.07D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711515073415 IErMin= 2 ErrMin= 1.07D-04 - ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-06 BMatP= 3.65D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 - Coeff-Com: 0.147D+00 0.853D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.147D+00 0.853D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.99D-06 MaxDP=2.62D-04 DE=-4.10D-06 OVMax= 1.63D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.711517313026 Delta-E= -0.000002239611 Rises=F Damp=F - DIIS: error= 9.30D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711517313026 IErMin= 3 ErrMin= 9.30D-05 - ErrMax= 9.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.66D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.324D+00 0.242D+00 0.108D+01 - Coeff: -0.324D+00 0.242D+00 0.108D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.23D-06 MaxDP=3.16D-04 DE=-2.24D-06 OVMax= 2.47D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.711520019508 Delta-E= -0.000002706482 Rises=F Damp=F - DIIS: error= 7.43D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711520019508 IErMin= 4 ErrMin= 7.43D-05 - ErrMax= 7.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-07 BMatP= 1.11D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.195D+00-0.260D+00 0.501D+00 0.954D+00 - Coeff: -0.195D+00-0.260D+00 0.501D+00 0.954D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.87D-06 MaxDP=3.24D-04 DE=-2.71D-06 OVMax= 2.39D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.711522059502 Delta-E= -0.000002039994 Rises=F Damp=F - DIIS: error= 5.77D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711522059502 IErMin= 5 ErrMin= 5.77D-05 - ErrMax= 5.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-07 BMatP= 7.12D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.215D+00-0.434D+00-0.759D+00 0.623D+00 0.136D+01 - Coeff: 0.215D+00-0.434D+00-0.759D+00 0.623D+00 0.136D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.14D-05 MaxDP=5.18D-04 DE=-2.04D-06 OVMax= 3.99D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.711524474321 Delta-E= -0.000002414819 Rises=F Damp=F - DIIS: error= 3.62D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711524474321 IErMin= 6 ErrMin= 3.62D-05 - ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 4.60D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.437D-01 0.657D+00 0.246D+00-0.133D+01-0.127D+01 0.274D+01 - Coeff: -0.437D-01 0.657D+00 0.246D+00-0.133D+01-0.127D+01 0.274D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.48D-05 MaxDP=6.54D-04 DE=-2.41D-06 OVMax= 5.20D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711525906904 Delta-E= -0.000001432583 Rises=F Damp=F - DIIS: error= 6.53D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711525906904 IErMin= 7 ErrMin= 6.53D-06 - ErrMax= 6.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 1.63D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.509D-01 0.326D+00 0.227D+00-0.628D+00-0.731D+00 0.109D+01 - Coeff-Com: 0.771D+00 - Coeff: -0.509D-01 0.326D+00 0.227D+00-0.628D+00-0.731D+00 0.109D+01 - Coeff: 0.771D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.79D-06 MaxDP=1.20D-04 DE=-1.43D-06 OVMax= 9.75D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711525956760 Delta-E= -0.000000049856 Rises=F Damp=F - DIIS: error= 1.66D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711525956760 IErMin= 8 ErrMin= 1.66D-06 - ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 1.99D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.344D-02-0.196D-01 0.209D-01 0.369D-01 0.505D-02-0.117D+00 - Coeff-Com: 0.173D+00 0.904D+00 - Coeff: -0.344D-02-0.196D-01 0.209D-01 0.369D-01 0.505D-02-0.117D+00 - Coeff: 0.173D+00 0.904D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.58D-07 MaxDP=1.52D-05 DE=-4.99D-08 OVMax= 1.21D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711525957947 Delta-E= -0.000000001187 Rises=F Damp=F - DIIS: error= 3.09D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711525957947 IErMin= 9 ErrMin= 3.09D-07 - ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-11 BMatP= 1.39D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.322D-02-0.269D-01-0.151D-01 0.529D-01 0.572D-01-0.967D-01 - Coeff-Com: -0.486D-01 0.818D-01 0.992D+00 - Coeff: 0.322D-02-0.269D-01-0.151D-01 0.529D-01 0.572D-01-0.967D-01 - Coeff: -0.486D-01 0.818D-01 0.992D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.94D-08 MaxDP=1.47D-06 DE=-1.19D-09 OVMax= 1.29D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711525957998 Delta-E= -0.000000000051 Rises=F Damp=F - DIIS: error= 1.04D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711525957998 IErMin=10 ErrMin= 1.04D-07 - ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-12 BMatP= 7.14D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.121D-03 0.579D-02-0.403D-03-0.105D-01-0.821D-02 0.229D-01 - Coeff-Com: -0.627D-02-0.795D-01-0.157D+00 0.123D+01 - Coeff: -0.121D-03 0.579D-02-0.403D-03-0.105D-01-0.821D-02 0.229D-01 - Coeff: -0.627D-02-0.795D-01-0.157D+00 0.123D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.65D-08 MaxDP=4.67D-07 DE=-5.12D-11 OVMax= 3.39D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711525958007 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 3.44D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711525958007 IErMin=11 ErrMin= 3.44D-08 - ErrMax= 3.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-13 BMatP= 5.71D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.221D-03 0.185D-02 0.113D-02-0.370D-02-0.417D-02 0.697D-02 - Coeff-Com: 0.341D-02-0.635D-02-0.706D-01 0.513D-02 0.107D+01 - Coeff: -0.221D-03 0.185D-02 0.113D-02-0.370D-02-0.417D-02 0.697D-02 - Coeff: 0.341D-02-0.635D-02-0.706D-01 0.513D-02 0.107D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.46D-09 MaxDP=1.27D-07 DE=-8.07D-12 OVMax= 5.40D-07 - - SCF Done: E(UM062X) = -230.711525958 A.U. after 16 cycles - NFock= 16 Conv=0.35D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - = 0.000000000000E+00 - KE= 2.294901176070D+02 PE=-7.835197047726D+02 EE= 2.021313085841D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:07:09 2019, MaxMem= 671088640 cpu: 593.1 elap: 43.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.46D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670710334 working-precision words and 3268 shell-pairs - IPart= 0 NShTot= 3268 NBatch= 62 AvBLen= 52.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461692 working-precision words and 3383 shell-pairs - PRISM was handed 33461692 working-precision words and 3383 shell-pairs - PRISM was handed 33461692 working-precision words and 3383 shell-pairs - PRISM was handed 33461692 working-precision words and 3383 shell-pairs - PRISM was handed 33461692 working-precision words and 3383 shell-pairs - PRISM was handed 33461692 working-precision words and 3383 shell-pairs - PRISM was handed 33461692 working-precision words and 3383 shell-pairs - PRISM was handed 33461692 working-precision words and 3383 shell-pairs - PRISM was handed 33461692 working-precision words and 3383 shell-pairs - PRISM was handed 33461692 working-precision words and 3383 shell-pairs - PRISM was handed 33461692 working-precision words and 3383 shell-pairs - PRISM was handed 33461692 working-precision words and 3383 shell-pairs - PRISM was handed 33461692 working-precision words and 3383 shell-pairs - PRISM was handed 33461692 working-precision words and 3383 shell-pairs - PRISM was handed 33461692 working-precision words and 3383 shell-pairs - PRISM was handed 33461692 working-precision words and 3383 shell-pairs - PRISM was handed 33461692 working-precision words and 3383 shell-pairs - PRISM was handed 33461692 working-precision words and 3383 shell-pairs - PRISM was handed 33461692 working-precision words and 3383 shell-pairs - PRISM was handed 33461692 working-precision words and 3383 shell-pairs - IPart= 6 NShTot= 173 NBatch= 31 AvBLen= 5.6 - IPart= 7 NShTot= 170 NBatch= 28 AvBLen= 6.1 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 0 NShTot= 208 NBatch= 61 AvBLen= 3.4 - IPart= 4 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 11 NShTot= 162 NBatch= 26 AvBLen= 6.2 - IPart= 12 NShTot= 159 NBatch= 26 AvBLen= 6.1 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 10 NShTot= 164 NBatch= 26 AvBLen= 6.3 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 3 NShTot= 190 NBatch= 47 AvBLen= 4.0 - IPart= 8 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 9 NShTot= 167 NBatch= 28 AvBLen= 6.0 - IPart= 1 NShTot= 203 NBatch= 56 AvBLen= 3.6 - IPart= 5 NShTot= 178 NBatch= 35 AvBLen= 5.1 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475824 working-precision words and 3129 shell-pairs - PRISM was handed 33475824 working-precision words and 3129 shell-pairs - PRISM was handed 33475824 working-precision words and 3129 shell-pairs - PRISM was handed 33475824 working-precision words and 3129 shell-pairs - PRISM was handed 33475824 working-precision words and 3129 shell-pairs - PRISM was handed 33475824 working-precision words and 3129 shell-pairs - PRISM was handed 33475824 working-precision words and 3129 shell-pairs - PRISM was handed 33475824 working-precision words and 3129 shell-pairs - PRISM was handed 33475824 working-precision words and 3129 shell-pairs - PRISM was handed 33475824 working-precision words and 3129 shell-pairs - PRISM was handed 33475824 working-precision words and 3129 shell-pairs - PRISM was handed 33475824 working-precision words and 3129 shell-pairs - PRISM was handed 33475824 working-precision words and 3129 shell-pairs - PRISM was handed 33475824 working-precision words and 3129 shell-pairs - PRISM was handed 33475824 working-precision words and 3129 shell-pairs - PRISM was handed 33475824 working-precision words and 3129 shell-pairs - PRISM was handed 33475824 working-precision words and 3129 shell-pairs - PRISM was handed 33475824 working-precision words and 3129 shell-pairs - PRISM was handed 33475824 working-precision words and 3129 shell-pairs - PRISM was handed 33475824 working-precision words and 3129 shell-pairs - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 15 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 10 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 1 NShTot= 2035 NBatch= 185 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 16 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 3 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 0 NShTot= 2101 NBatch= 191 AvBLen= 11.0 - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 13 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 12 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 14 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.184518794688D-01 Y= -3.258448189820D-01 Z= 5.184375824635D-01 - I= 1 X= -2.810343869824D-01 Y= -8.226532256239D+00 Z= 4.377978860637D+00 - I= 2 X= -2.972610086187D+00 Y= 9.191339314254D+00 Z= -6.695877769140D+00 - I= 3 X= 2.567220360104D+00 Y= 2.261158452016D+00 Z= 9.121592842152D-01 - I= 4 X= 2.483741397095D+00 Y= -2.234849281861D+00 Z= -7.358611368620D-01 - I= 5 X= 2.591500821892D+00 Y= 1.037838717646D+00 Z= 1.235128004362D+00 - I= 6 X= -1.568137814359D+00 Y= 8.166368409506D-01 Z= 2.147466429035D+00 - I= 7 X= -2.661086120537D-01 Y= 2.155131566519D+00 Z= -1.950991147708D+00 - I= 8 X= 4.990114058988D-01 Y= -2.136893186726D+00 Z= 1.967532213156D+00 - I= 9 X= 2.300645579896D+00 Y= -7.592067221634D-01 Z= -1.761973975081D+00 - I= 10 X= -3.475575939453D+00 Y= -9.457885738537D-01 Z= 2.208120336133D+00 - I= 11 X= -1.878652725852D+00 Y= -1.158834870543D+00 Z= -1.703681098748D+00 - Leave Link 701 at Thu May 23 14:07:09 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:07:09 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732477 working-precision words and 3273 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5357901 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471527 working-precision words and 3273 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471527 working-precision words and 3273 shell-pairs - PrismC was handed 33471527 working-precision words and 3273 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471527 working-precision words and 3273 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471527 working-precision words and 3273 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471527 working-precision words and 3273 shell-pairs - PrismC was handed 33471527 working-precision words and 3273 shell-pairs - PrismC was handed 33471527 working-precision words and 3273 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471527 working-precision words and 3273 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471527 working-precision words and 3273 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471527 working-precision words and 3273 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471527 working-precision words and 3273 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471527 working-precision words and 3273 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471527 working-precision words and 3273 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471527 working-precision words and 3273 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471527 working-precision words and 3273 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471527 working-precision words and 3273 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471527 working-precision words and 3273 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471527 working-precision words and 3273 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471527 working-precision words and 3273 shell-pairs - IPart= 19 NShTot= 209588 NShNF= 209588 NShFF= 0 MinMC= 7 - NShCPU= 209588 NBCPU= 4798 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 194529 NShNF= 194529 NShFF= 0 MinMC= 7 - NShCPU= 194529 NBCPU= 4339 AvBCPU= 44.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 177050 NShNF= 177050 NShFF= 0 MinMC= 7 - NShCPU= 177050 NBCPU= 4361 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 223043 NShNF= 223043 NShFF= 0 MinMC= 7 - NShCPU= 223043 NBCPU= 4830 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 212523 NShNF= 212523 NShFF= 0 MinMC= 7 - NShCPU= 212523 NBCPU= 4994 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 206655 NShNF= 206655 NShFF= 0 MinMC= 7 - NShCPU= 206655 NBCPU= 4735 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 197007 NShNF= 197007 NShFF= 0 MinMC= 7 - NShCPU= 197007 NBCPU= 4609 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 212303 NShNF= 212303 NShFF= 0 MinMC= 7 - NShCPU= 212303 NBCPU= 4790 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 191583 NShNF= 191583 NShFF= 0 MinMC= 7 - NShCPU= 191583 NBCPU= 4512 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 194312 NShNF= 194312 NShFF= 0 MinMC= 7 - NShCPU= 194312 NBCPU= 4964 AvBCPU= 39.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 201881 NShNF= 201881 NShFF= 0 MinMC= 7 - NShCPU= 201881 NBCPU= 4762 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 198366 NShNF= 198366 NShFF= 0 MinMC= 7 - NShCPU= 198366 NBCPU= 4409 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 211519 NShNF= 211519 NShFF= 0 MinMC= 7 - NShCPU= 211519 NBCPU= 5158 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 181381 NShNF= 181381 NShFF= 0 MinMC= 7 - NShCPU= 181381 NBCPU= 4440 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 457876 NShNF= 457876 NShFF= 0 MinMC= 7 - NShCPU= 457876 NBCPU= 9764 AvBCPU= 46.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 200929 NShNF= 200929 NShFF= 0 MinMC= 7 - NShCPU= 200929 NBCPU= 4792 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 188772 NShNF= 188772 NShFF= 0 MinMC= 7 - NShCPU= 188772 NBCPU= 4743 AvBCPU= 39.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 204539 NShNF= 204539 NShFF= 0 MinMC= 7 - NShCPU= 204539 NBCPU= 5064 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 190427 NShNF= 190427 NShFF= 0 MinMC= 7 - NShCPU= 190427 NBCPU= 4850 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 192856 NShNF= 192856 NShFF= 0 MinMC= 7 - NShCPU= 192856 NBCPU= 4678 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5768193 LenVP= 33471528 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 18 9981 of 10894 points in 9 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 9810 of 11308 points in 13 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 22419 of 26050 points in 25 batches and 122 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9241 of 10100 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10711 of 12396 points in 12 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 12040 of 13472 points in 11 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11174 of 12270 points in 11 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11384 of 12734 points in 12 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 9447 of 10262 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10208 of 11062 points in 12 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 9952 of 10676 points in 11 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10184 of 10430 points in 7 batches and 31 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 9579 of 10058 points in 10 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11489 of 13484 points in 13 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11277 of 12074 points in 10 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10728 of 11954 points in 13 batches and 90 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11591 of 12888 points in 12 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9383 of 9580 points in 8 batches and 40 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 12127 of 12664 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 12441 of 13000 points in 9 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.184518794688D-01 Y= -3.258448189820D-01 Z= 5.184375824635D-01 - I= 1 X= -6.343797054081D-03 Y= 3.866438589890D-03 Z= 3.031879952964D-04 - I= 2 X= 3.832590116724D-03 Y= 1.684255094414D-03 Z= -2.950898479895D-03 - I= 3 X= 1.605231129953D-04 Y= 2.374980030995D-05 Z= 4.743381133669D-04 - I= 4 X= -1.250786599221D-03 Y= 4.985833913875D-04 Z= 8.687314068102D-04 - I= 5 X= 2.269240512973D-04 Y= -4.113774110426D-05 Z= -2.737493683920D-04 - I= 6 X= 6.779623155297D-04 Y= -1.418339809134D-05 Z= -1.071413774345D-04 - I= 7 X= -2.405710015326D-04 Y= -1.681655923536D-05 Z= -4.921623143606D-05 - I= 8 X= 2.740001439235D-04 Y= 1.355509259566D-04 Z= 1.334794604111D-04 - I= 9 X= 1.147280383949D-04 Y= -3.525920140834D-05 Z= 1.729738055540D-04 - I= 10 X= 2.124357409985D-03 Y= -5.422479562366D-03 Z= 2.589481182104D-03 - I= 11 X= 4.240694659756D-04 Y= -6.787013397977D-04 Z= -1.161186506377D-03 - Leave Link 703 at Thu May 23 14:07:14 2019, MaxMem= 671088640 cpu: 106.2 elap: 5.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.18451879D-01-3.25844819D-01 5.18437582D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.006343797 0.003866439 0.000303188 - 2 8 0.003832590 0.001684255 -0.002950898 - 3 6 0.000160523 0.000023750 0.000474338 - 4 6 -0.001250787 0.000498583 0.000868731 - 5 1 0.000226924 -0.000041138 -0.000273749 - 6 1 0.000677962 -0.000014183 -0.000107141 - 7 1 -0.000240571 -0.000016817 -0.000049216 - 8 1 0.000274000 0.000135551 0.000133479 - 9 1 0.000114728 -0.000035259 0.000172974 - 10 1 0.002124357 -0.005422480 0.002589481 - 11 1 0.000424069 -0.000678701 -0.001161187 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.006343797 RMS 0.001967643 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.005105361 -0.002660985 0.004705261 - 2 8 0.003657244 -0.003119016 -0.001769059 - 3 6 0.000228467 0.000348538 0.000278662 - 4 6 -0.000953303 0.000255826 0.001262344 - 5 1 0.000168074 -0.000166019 -0.000268913 - 6 1 0.000631440 -0.000034833 -0.000267178 - 7 1 -0.000241993 -0.000038635 0.000022936 - 8 1 0.000315032 0.000025284 0.000106689 - 9 1 0.000126581 0.000159062 0.000054792 - 10 1 0.001099618 0.005631155 -0.002775342 - 11 1 0.000074201 -0.000400377 -0.001350191 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.005631155 RMS 0.001967643 - Final forces over variables, Energy=-2.30711526D+02: - 1.65857409D-03-1.73941602D-04 7.76113791D-04 2.67024117D-04 - 6.84504036D-05-3.96941044D-04-2.56335398D-05 1.12650000D-05 - 3.52339733D-06 7.94611702D-04 2.37348024D-03-1.62500521D-03 - -9.78944552D-04-1.91590567D-04 4.19328253D-04-5.18750592D-05 - -1.63029112D-04 8.59533644D-05-1.07484247D-04-3.06915286D-04 - -5.36859994D-04 1.85150019D-03 1.74351180D-04-4.97236161D-04 - -7.38207249D-04 1.86809382D-03-2.93684703D-04 4.18280067D-04 - 3.97418633D-04-1.77355805D-04 1.73075468D-04 2.18050668D-04 - -1.26636427D-04 2.23794846D-04 2.68770046D-04-2.33313673D-04 - 1.17117600D-04 1.62092800D-04-1.89240234D-04 2.38590523D-04 - -1.99847934D-04 - Leave Link 716 at Thu May 23 14:07:14 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007195963 RMS 0.001534576 - Search for a saddle point. - Step number 36 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 35 36 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00582 -0.00166 0.00123 0.00252 0.00427 - Eigenvalues --- 0.01291 0.02529 0.03632 0.04509 0.04556 - Eigenvalues --- 0.04568 0.09059 0.11523 0.11899 0.11978 - Eigenvalues --- 0.12634 0.16184 0.16982 0.29838 0.33720 - Eigenvalues --- 0.33919 0.34292 0.34899 0.35153 0.36597 - Eigenvalues --- 0.48527 0.52658 - Eigenvectors required to have negative eigenvalues: - D3 D2 A3 D1 A2 - 1 -0.67482 -0.38214 -0.36660 -0.32471 0.23416 - A16 D13 D14 D15 A1 - 1 -0.15002 -0.12427 -0.12299 -0.11919 0.09632 - Eigenvalue 2 is -1.66D-03 should be greater than 0.000000 Eigenvector: - D1 D2 D15 D14 D13 - 1 -0.65688 0.64247 -0.18376 -0.18120 -0.18086 - A2 A16 R3 A1 A3 - 1 -0.14946 -0.10427 -0.07815 0.05564 0.05102 - RFO step: Lambda0=3.465817093D-04 Lambda=-1.85349633D-03. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.09924729 RMS(Int)= 0.07010434 - Iteration 2 RMS(Cart)= 0.07882262 RMS(Int)= 0.02586714 - Iteration 3 RMS(Cart)= 0.04276169 RMS(Int)= 0.00327159 - Iteration 4 RMS(Cart)= 0.00240031 RMS(Int)= 0.00193374 - Iteration 5 RMS(Cart)= 0.00000460 RMS(Int)= 0.00193374 - Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00193374 - ITry= 1 IFail=0 DXMaxC= 6.95D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47193 -0.00304 0.00000 0.00031 0.00031 2.47224 - R2 1.83779 0.00028 0.00000 -0.00032 -0.00032 1.83747 - R3 5.05486 -0.00035 0.00000 0.05890 0.05890 5.11376 - R4 2.87867 0.00005 0.00000 -0.00056 -0.00056 2.87811 - R5 2.06002 -0.00007 0.00000 -0.00011 -0.00011 2.05991 - R6 2.05731 0.00056 0.00000 0.00118 0.00118 2.05848 - R7 2.05873 -0.00007 0.00000 -0.00043 -0.00043 2.05830 - R8 2.05981 -0.00004 0.00000 -0.00038 -0.00038 2.05943 - R9 2.06035 0.00001 0.00000 -0.00094 -0.00094 2.05942 - R10 2.05881 -0.00071 0.00000 -0.00179 -0.00179 2.05702 - A1 1.89485 -0.00720 0.00000 -0.11068 -0.11660 1.77825 - A2 1.48755 0.00297 0.00000 0.10927 0.10327 1.59082 - A3 2.89068 0.00438 0.00000 0.02856 0.02259 2.91327 - A4 1.93946 0.00030 0.00000 0.00412 0.00412 1.94358 - A5 1.94087 -0.00030 0.00000 -0.00228 -0.00228 1.93859 - A6 1.93905 0.00007 0.00000 -0.00050 -0.00050 1.93855 - A7 1.88320 0.00001 0.00000 0.00078 0.00079 1.88399 - A8 1.88453 -0.00011 0.00000 0.00120 0.00120 1.88573 - A9 1.87404 0.00002 0.00000 -0.00345 -0.00346 1.87058 - A10 1.94058 0.00039 0.00000 0.00528 0.00518 1.94576 - A11 1.93607 0.00062 0.00000 0.00749 0.00745 1.94352 - A12 1.94688 -0.00167 0.00000 -0.01881 -0.01883 1.92806 - A13 1.87482 -0.00011 0.00000 0.00783 0.00776 1.88258 - A14 1.88532 0.00010 0.00000 -0.00342 -0.00344 1.88188 - A15 1.87716 0.00071 0.00000 0.00223 0.00226 1.87942 - A16 2.08546 -0.00083 0.00000 0.06400 0.06400 2.14946 - D1 2.84791 -0.00003 0.00000 0.38518 0.38121 -3.05406 - D2 1.74140 0.00041 0.00000 -0.61104 -0.61497 1.12643 - D3 -1.67917 -0.00024 0.00000 -0.25426 -0.25033 -1.92950 - D4 1.14450 0.00020 0.00000 -0.00456 -0.00454 1.13996 - D5 -0.94066 -0.00033 0.00000 -0.02284 -0.02287 -0.96353 - D6 -3.03296 -0.00054 0.00000 -0.01815 -0.01814 -3.05110 - D7 -0.95370 0.00019 0.00000 -0.00679 -0.00677 -0.96047 - D8 -3.03886 -0.00034 0.00000 -0.02507 -0.02510 -3.06396 - D9 1.15203 -0.00055 0.00000 -0.02039 -0.02038 1.13165 - D10 -3.04003 0.00031 0.00000 -0.00060 -0.00058 -3.04061 - D11 1.15799 -0.00022 0.00000 -0.01888 -0.01891 1.13908 - D12 -0.93431 -0.00043 0.00000 -0.01420 -0.01419 -0.94849 - D13 -0.90207 0.00051 0.00000 0.13147 0.13144 -0.77063 - D14 1.23570 0.00001 0.00000 0.12378 0.12383 1.35953 - D15 -3.02878 0.00030 0.00000 0.13233 0.13230 -2.89648 - Item Value Threshold Converged? - Maximum Force 0.007196 0.000450 NO - RMS Force 0.001535 0.000300 NO - Maximum Displacement 0.695184 0.001800 NO - RMS Displacement 0.188724 0.001200 NO - Predicted change in Energy=-1.209838D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:07:15 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.582394 -0.404243 -0.329398 - 2 8 0 1.117341 0.573063 -1.064330 - 3 6 0 -1.848936 0.206195 -0.312757 - 4 6 0 -1.557539 -0.434292 1.037976 - 5 1 0 -2.894958 0.082492 -0.593409 - 6 1 0 -1.236394 -0.237256 -1.096799 - 7 1 0 -1.627873 1.272604 -0.296317 - 8 1 0 -1.679166 -1.516655 1.001022 - 9 1 0 -2.222006 -0.049429 1.811292 - 10 1 0 2.395419 -0.643795 -0.805915 - 11 1 0 -0.534901 -0.224256 1.346182 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308254 0.000000 - 3 C 3.485246 3.081923 0.000000 - 4 C 3.424879 3.548159 1.523029 0.000000 - 5 H 4.511463 4.069517 1.090060 2.171906 0.000000 - 6 H 2.926150 2.489525 1.089302 2.167769 1.762520 - 7 H 3.621978 2.935200 1.089205 2.167667 1.763558 - 8 H 3.693948 4.056236 2.173259 1.089802 2.564690 - 9 H 4.379716 4.450611 2.171661 1.089796 2.500572 - 10 H 0.972349 1.783538 4.356632 4.366887 5.344225 - 11 H 2.706086 3.029222 2.159643 1.088529 3.070176 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.753198 0.000000 - 8 H 2.496751 3.076636 0.000000 - 9 H 3.076314 2.557887 1.761808 0.000000 - 10 H 3.666054 4.485438 4.541932 5.340755 0.000000 - 11 H 2.541735 2.476485 1.760333 1.758754 3.659824 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.82D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.714390 -0.592854 0.119295 - 2 8 0 -1.556980 0.663320 -0.210516 - 3 6 0 1.503306 0.746079 0.144523 - 4 6 0 1.699392 -0.742309 -0.112123 - 5 1 0 2.402287 1.198569 0.563230 - 6 1 0 0.684601 0.918727 0.842013 - 7 1 0 1.257821 1.273244 -0.776455 - 8 1 0 1.844956 -1.291871 0.817641 - 9 1 0 2.565865 -0.924700 -0.747428 - 10 1 0 -2.628877 -0.600106 0.449633 - 11 1 0 0.828122 -1.160212 -0.613264 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9838209 2.8519454 2.4465120 - Leave Link 202 at Thu May 23 14:07:15 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.0616981417 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:07:15 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.11D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:07:15 2019, MaxMem= 671088640 cpu: 6.8 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:07:15 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999926 0.007232 0.007890 -0.005764 Ang= 1.39 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.651687701215 - Leave Link 401 at Thu May 23 14:07:16 2019, MaxMem= 671088640 cpu: 21.0 elap: 1.1 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.584469505887 - DIIS: error= 1.86D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.584469505887 IErMin= 1 ErrMin= 1.86D-02 - ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-01 BMatP= 2.49D-01 - IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.98D-03 MaxDP=5.91D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.542956412888 Delta-E= 0.041513092999 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.52D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.584469505887 IErMin= 1 ErrMin= 1.86D-02 - ErrMax= 4.52D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.76D-01 BMatP= 2.49D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.766D+00 0.234D+00 - Coeff: 0.766D+00 0.234D+00 - Gap= 0.470 Goal= None Shift= 0.000 - Gap= 0.274 Goal= None Shift= 0.000 - RMSDP=1.21D-03 MaxDP=3.57D-02 DE= 4.15D-02 OVMax= 1.48D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.696528030619 Delta-E= -0.153571617731 Rises=F Damp=F - DIIS: error= 9.88D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.696528030619 IErMin= 3 ErrMin= 9.88D-03 - ErrMax= 9.88D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.95D-02 BMatP= 2.49D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.945D-01 0.172D+00 0.923D+00 - Coeff: -0.945D-01 0.172D+00 0.923D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=3.94D-04 MaxDP=1.02D-02 DE=-1.54D-01 OVMax= 6.22D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.709522188018 Delta-E= -0.012994157400 Rises=F Damp=F - DIIS: error= 1.74D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.709522188018 IErMin= 4 ErrMin= 1.74D-03 - ErrMax= 1.74D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-03 BMatP= 3.95D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.346D-01 0.788D-02 0.160D+00 0.867D+00 - Coeff: -0.346D-01 0.788D-02 0.160D+00 0.867D+00 - Gap= 0.425 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=7.58D-05 MaxDP=3.17D-03 DE=-1.30D-02 OVMax= 1.38D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.710066505573 Delta-E= -0.000544317555 Rises=F Damp=F - DIIS: error= 8.59D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.710066505573 IErMin= 5 ErrMin= 8.59D-04 - ErrMax= 8.59D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.68D-04 BMatP= 1.68D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.766D-02-0.765D-02-0.126D-01 0.280D+00 0.747D+00 - Coeff: -0.766D-02-0.765D-02-0.126D-01 0.280D+00 0.747D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.82D-05 MaxDP=1.64D-03 DE=-5.44D-04 OVMax= 7.66D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.710177331208 Delta-E= -0.000110825634 Rises=F Damp=F - DIIS: error= 6.33D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.710177331208 IErMin= 6 ErrMin= 6.33D-04 - ErrMax= 6.33D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-04 BMatP= 3.68D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.302D-02-0.399D-02-0.367D-01-0.463D-01 0.365D+00 0.719D+00 - Coeff: 0.302D-02-0.399D-02-0.367D-01-0.463D-01 0.365D+00 0.719D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.25D-05 MaxDP=9.60D-04 DE=-1.11D-04 OVMax= 4.77D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.710224917565 Delta-E= -0.000047586357 Rises=F Damp=F - DIIS: error= 2.54D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.710224917565 IErMin= 7 ErrMin= 2.54D-04 - ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.26D-05 BMatP= 1.25D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.294D-02 0.123D-02-0.105D-01-0.975D-01-0.879D-01 0.336D+00 - Coeff-Com: 0.856D+00 - Coeff: 0.294D-02 0.123D-02-0.105D-01-0.975D-01-0.879D-01 0.336D+00 - Coeff: 0.856D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.55D-05 MaxDP=5.57D-04 DE=-4.76D-05 OVMax= 3.43D-03 - - Cycle 8 Pass 0 IDiag 1: - E= -230.710241003190 Delta-E= -0.000016085625 Rises=F Damp=F - DIIS: error= 8.72D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.710241003190 IErMin= 8 ErrMin= 8.72D-05 - ErrMax= 8.72D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.54D-06 BMatP= 3.26D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.507D-03 0.637D-03 0.406D-02-0.112D-01-0.107D+00-0.237D-01 - Coeff-Com: 0.162D+00 0.974D+00 - Coeff: 0.507D-03 0.637D-03 0.406D-02-0.112D-01-0.107D+00-0.237D-01 - Coeff: 0.162D+00 0.974D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=8.09D-06 MaxDP=3.10D-04 DE=-1.61D-05 OVMax= 1.76D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 9 Pass 1 IDiag 1: - E= -230.710266852974 Delta-E= -0.000025849784 Rises=F Damp=F - DIIS: error= 5.51D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.710266852974 IErMin= 1 ErrMin= 5.51D-05 - ErrMax= 5.51D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-06 BMatP= 1.23D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=8.09D-06 MaxDP=3.10D-04 DE=-2.58D-05 OVMax= 1.18D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.710267974171 Delta-E= -0.000001121196 Rises=F Damp=F - DIIS: error= 4.28D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.710267974171 IErMin= 2 ErrMin= 4.28D-05 - ErrMax= 4.28D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.10D-07 BMatP= 1.23D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.192D+00 0.808D+00 - Coeff: 0.192D+00 0.808D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.65D-06 MaxDP=1.30D-04 DE=-1.12D-06 OVMax= 8.51D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.710268588076 Delta-E= -0.000000613906 Rises=F Damp=F - DIIS: error= 3.79D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.710268588076 IErMin= 3 ErrMin= 3.79D-05 - ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.75D-07 BMatP= 5.10D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.165D+00 0.495D+00 0.670D+00 - Coeff: -0.165D+00 0.495D+00 0.670D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.65D-06 MaxDP=1.28D-04 DE=-6.14D-07 OVMax= 8.73D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.710269164999 Delta-E= -0.000000576923 Rises=F Damp=F - DIIS: error= 3.33D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.710269164999 IErMin= 4 ErrMin= 3.33D-05 - ErrMax= 3.33D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.14D-07 BMatP= 4.75D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.125D+00-0.353D+00-0.609D-01 0.154D+01 - Coeff: -0.125D+00-0.353D+00-0.609D-01 0.154D+01 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=5.19D-06 MaxDP=2.58D-04 DE=-5.77D-07 OVMax= 1.75D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.710270056331 Delta-E= -0.000000891333 Rises=F Damp=F - DIIS: error= 2.66D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.710270056331 IErMin= 5 ErrMin= 2.66D-05 - ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-07 BMatP= 2.14D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.901D-01-0.663D+00-0.728D+00 0.817D+00 0.148D+01 - Coeff: 0.901D-01-0.663D+00-0.728D+00 0.817D+00 0.148D+01 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=8.06D-06 MaxDP=3.98D-04 DE=-8.91D-07 OVMax= 2.74D-03 - - Cycle 14 Pass 1 IDiag 1: - E= -230.710270953646 Delta-E= -0.000000897315 Rises=F Damp=F - DIIS: error= 1.54D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.710270953646 IErMin= 6 ErrMin= 1.54D-05 - ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.68D-08 BMatP= 1.39D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.475D-01 0.175D+00 0.210D+00-0.859D+00-0.408D-01 0.147D+01 - Coeff: 0.475D-01 0.175D+00 0.210D+00-0.859D+00-0.408D-01 0.147D+01 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=4.64D-06 MaxDP=2.23D-04 DE=-8.97D-07 OVMax= 1.58D-03 - - Cycle 15 Pass 1 IDiag 1: - E= -230.710271222053 Delta-E= -0.000000268407 Rises=F Damp=F - DIIS: error= 7.34D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.710271222053 IErMin= 7 ErrMin= 7.34D-06 - ErrMax= 7.34D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.60D-08 BMatP= 4.68D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.487D-01 0.323D+00 0.514D+00-0.586D+00-0.708D+00-0.103D+00 - Coeff-Com: 0.161D+01 - Coeff: -0.487D-01 0.323D+00 0.514D+00-0.586D+00-0.708D+00-0.103D+00 - Coeff: 0.161D+01 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.43D-06 MaxDP=1.60D-04 DE=-2.68D-07 OVMax= 1.16D-03 - - Cycle 16 Pass 1 IDiag 1: - E= -230.710271302375 Delta-E= -0.000000080322 Rises=F Damp=F - DIIS: error= 2.13D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.710271302375 IErMin= 8 ErrMin= 2.13D-06 - ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-09 BMatP= 1.60D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.173D-01 0.440D-01 0.112D+00-0.508D-01-0.131D+00-0.243D+00 - Coeff-Com: 0.393D+00 0.894D+00 - Coeff: -0.173D-01 0.440D-01 0.112D+00-0.508D-01-0.131D+00-0.243D+00 - Coeff: 0.393D+00 0.894D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=5.33D-07 MaxDP=2.41D-05 DE=-8.03D-08 OVMax= 1.77D-04 - - Cycle 17 Pass 1 IDiag 1: - E= -230.710271305148 Delta-E= -0.000000002772 Rises=F Damp=F - DIIS: error= 8.41D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.710271305148 IErMin= 9 ErrMin= 8.41D-07 - ErrMax= 8.41D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.28D-10 BMatP= 1.86D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.743D-02-0.674D-01-0.839D-01 0.112D+00 0.146D+00-0.394D-01 - Coeff-Com: -0.285D+00 0.206D+00 0.100D+01 - Coeff: 0.743D-02-0.674D-01-0.839D-01 0.112D+00 0.146D+00-0.394D-01 - Coeff: -0.285D+00 0.206D+00 0.100D+01 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.33D-07 MaxDP=6.25D-06 DE=-2.77D-09 OVMax= 3.92D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.710271305433 Delta-E= -0.000000000285 Rises=F Damp=F - DIIS: error= 1.95D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.710271305433 IErMin=10 ErrMin= 1.95D-07 - ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D-11 BMatP= 3.28D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.839D-03 0.155D-01 0.198D-01-0.336D-01-0.320D-01 0.309D-01 - Coeff-Com: 0.554D-01-0.134D+00-0.318D+00 0.140D+01 - Coeff: -0.839D-03 0.155D-01 0.198D-01-0.336D-01-0.320D-01 0.309D-01 - Coeff: 0.554D-01-0.134D+00-0.318D+00 0.140D+01 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.34D-08 MaxDP=1.18D-06 DE=-2.85D-10 OVMax= 8.36D-06 - - Cycle 19 Pass 1 IDiag 1: - E= -230.710271305455 Delta-E= -0.000000000022 Rises=F Damp=F - DIIS: error= 6.13D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.710271305455 IErMin=11 ErrMin= 6.13D-08 - ErrMax= 6.13D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.55D-12 BMatP= 1.99D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.892D-03 0.783D-02 0.110D-01-0.146D-01-0.166D-01 0.438D-02 - Coeff-Com: 0.344D-01-0.266D-01-0.122D+00 0.567D-01 0.107D+01 - Coeff: -0.892D-03 0.783D-02 0.110D-01-0.146D-01-0.166D-01 0.438D-02 - Coeff: 0.344D-01-0.266D-01-0.122D+00 0.567D-01 0.107D+01 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=6.81D-09 MaxDP=2.69D-07 DE=-2.22D-11 OVMax= 1.52D-06 - - SCF Done: E(UM062X) = -230.710271305 A.U. after 19 cycles - NFock= 19 Conv=0.68D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295236666256D+02 PE=-7.853031785598D+02 EE= 2.030075424870D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:08:01 2019, MaxMem= 671088640 cpu: 619.5 elap: 45.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.81D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709766 working-precision words and 3271 shell-pairs - IPart= 0 NShTot= 3271 NBatch= 63 AvBLen= 51.9 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461551 working-precision words and 3383 shell-pairs - PRISM was handed 33461551 working-precision words and 3383 shell-pairs - PRISM was handed 33461551 working-precision words and 3383 shell-pairs - PRISM was handed 33461551 working-precision words and 3383 shell-pairs - PRISM was handed 33461551 working-precision words and 3383 shell-pairs - PRISM was handed 33461551 working-precision words and 3383 shell-pairs - PRISM was handed 33461551 working-precision words and 3383 shell-pairs - PRISM was handed 33461551 working-precision words and 3383 shell-pairs - PRISM was handed 33461551 working-precision words and 3383 shell-pairs - PRISM was handed 33461551 working-precision words and 3383 shell-pairs - PRISM was handed 33461551 working-precision words and 3383 shell-pairs - PRISM was handed 33461551 working-precision words and 3383 shell-pairs - PRISM was handed 33461551 working-precision words and 3383 shell-pairs - PRISM was handed 33461551 working-precision words and 3383 shell-pairs - PRISM was handed 33461551 working-precision words and 3383 shell-pairs - PRISM was handed 33461551 working-precision words and 3383 shell-pairs - PRISM was handed 33461551 working-precision words and 3383 shell-pairs - PRISM was handed 33461551 working-precision words and 3383 shell-pairs - PRISM was handed 33461551 working-precision words and 3383 shell-pairs - PRISM was handed 33461551 working-precision words and 3383 shell-pairs - IPart= 0 NShTot= 207 NBatch= 60 AvBLen= 3.5 - IPart= 3 NShTot= 189 NBatch= 46 AvBLen= 4.1 - IPart= 4 NShTot= 180 NBatch= 37 AvBLen= 4.9 - IPart= 5 NShTot= 178 NBatch= 35 AvBLen= 5.1 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 7 NShTot= 171 NBatch= 29 AvBLen= 5.9 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 12 NShTot= 157 NBatch= 25 AvBLen= 6.3 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 1 NShTot= 202 NBatch= 57 AvBLen= 3.5 - IPart= 8 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 11 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 10 NShTot= 165 NBatch= 26 AvBLen= 6.3 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 13 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 2 NShTot= 194 NBatch= 50 AvBLen= 3.9 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475693 working-precision words and 3126 shell-pairs - PRISM was handed 33475693 working-precision words and 3126 shell-pairs - PRISM was handed 33475693 working-precision words and 3126 shell-pairs - PRISM was handed 33475693 working-precision words and 3126 shell-pairs - PRISM was handed 33475693 working-precision words and 3126 shell-pairs - PRISM was handed 33475693 working-precision words and 3126 shell-pairs - PRISM was handed 33475693 working-precision words and 3126 shell-pairs - PRISM was handed 33475693 working-precision words and 3126 shell-pairs - PRISM was handed 33475693 working-precision words and 3126 shell-pairs - PRISM was handed 33475693 working-precision words and 3126 shell-pairs - PRISM was handed 33475693 working-precision words and 3126 shell-pairs - PRISM was handed 33475693 working-precision words and 3126 shell-pairs - PRISM was handed 33475693 working-precision words and 3126 shell-pairs - PRISM was handed 33475693 working-precision words and 3126 shell-pairs - PRISM was handed 33475693 working-precision words and 3126 shell-pairs - PRISM was handed 33475693 working-precision words and 3126 shell-pairs - PRISM was handed 33475693 working-precision words and 3126 shell-pairs - PRISM was handed 33475693 working-precision words and 3126 shell-pairs - PRISM was handed 33475693 working-precision words and 3126 shell-pairs - PRISM was handed 33475693 working-precision words and 3126 shell-pairs - IPart= 16 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 13 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 4 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 15 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 12 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 14 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 9 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 6 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 8 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 10 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 1 NShTot= 2024 NBatch= 184 AvBLen= 11.0 - IPart= 0 NShTot= 2101 NBatch= 191 AvBLen= 11.0 - IPart= 11 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -8.130324494554D-01 Y= -3.565773565069D-01 Z= 3.119219116661D-01 - I= 1 X= -9.780031075785D-01 Y= -9.975144800673D+00 Z= 1.479445246594D+00 - I= 2 X= -2.033078784576D+00 Y= 1.059850003646D+01 Z= -3.032409043214D+00 - I= 3 X= 2.645368037948D+00 Y= 2.352084313723D+00 Z= 5.105567238170D-01 - I= 4 X= 2.736921676529D+00 Y= -2.354657803582D+00 Z= -3.057815724116D-01 - I= 5 X= 2.404605663143D+00 Y= 1.495415438358D+00 Z= 1.105386550734D+00 - I= 6 X= -1.725800567156D+00 Y= 8.987596625387D-01 Z= 1.991805816290D+00 - I= 7 X= -3.780209098702D-01 Y= 1.746836540478D+00 Z= -2.332511924545D+00 - I= 8 X= 6.323123900025D-01 Y= -1.759659099441D+00 Z= 2.286942494408D+00 - I= 9 X= 2.366305360566D+00 Y= -8.138119418641D-01 Z= -1.628535806664D+00 - I= 10 X= -3.906683540683D+00 Y= -6.341030199653D-01 Z= 1.394889330851D+00 - I= 11 X= -1.763926218325D+00 Y= -1.554219326035D+00 Z= -1.469787815861D+00 - Leave Link 701 at Thu May 23 14:08:02 2019, MaxMem= 671088640 cpu: 4.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:08:02 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732184 working-precision words and 3274 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5361175 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471360 working-precision words and 3274 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471360 working-precision words and 3274 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471360 working-precision words and 3274 shell-pairs - PrismC was handed 33471360 working-precision words and 3274 shell-pairs - PrismC was handed 33471360 working-precision words and 3274 shell-pairs - PrismC was handed 33471360 working-precision words and 3274 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471360 working-precision words and 3274 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471360 working-precision words and 3274 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471360 working-precision words and 3274 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471360 working-precision words and 3274 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471360 working-precision words and 3274 shell-pairs - PrismC was handed 33471360 working-precision words and 3274 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471360 working-precision words and 3274 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471360 working-precision words and 3274 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471360 working-precision words and 3274 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471360 working-precision words and 3274 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471360 working-precision words and 3274 shell-pairs - PrismC was handed 33471360 working-precision words and 3274 shell-pairs - PrismC was handed 33471360 working-precision words and 3274 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471360 working-precision words and 3274 shell-pairs - IPart= 11 NShTot= 246225 NShNF= 246225 NShFF= 0 MinMC= 7 - NShCPU= 246225 NBCPU= 5214 AvBCPU= 47.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 270646 NShNF= 270646 NShFF= 0 MinMC= 7 - NShCPU= 270646 NBCPU= 5463 AvBCPU= 49.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 257522 NShNF= 257522 NShFF= 0 MinMC= 7 - NShCPU= 257522 NBCPU= 5215 AvBCPU= 49.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 198948 NShNF= 198948 NShFF= 0 MinMC= 7 - NShCPU= 198948 NBCPU= 5273 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 199888 NShNF= 199888 NShFF= 0 MinMC= 7 - NShCPU= 199888 NBCPU= 4298 AvBCPU= 46.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 233249 NShNF= 233249 NShFF= 0 MinMC= 7 - NShCPU= 233249 NBCPU= 5578 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 231665 NShNF= 231665 NShFF= 0 MinMC= 7 - NShCPU= 231665 NBCPU= 6026 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 271073 NShNF= 271073 NShFF= 0 MinMC= 7 - NShCPU= 271073 NBCPU= 5663 AvBCPU= 47.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 268690 NShNF= 268690 NShFF= 0 MinMC= 7 - NShCPU= 268690 NBCPU= 5892 AvBCPU= 45.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 193430 NShNF= 193430 NShFF= 0 MinMC= 7 - NShCPU= 193430 NBCPU= 5251 AvBCPU= 36.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 157923 NShNF= 157923 NShFF= 0 MinMC= 7 - NShCPU= 157923 NBCPU= 4514 AvBCPU= 35.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 211762 NShNF= 211762 NShFF= 0 MinMC= 7 - NShCPU= 211762 NBCPU= 4716 AvBCPU= 44.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 232104 NShNF= 232104 NShFF= 0 MinMC= 7 - NShCPU= 232104 NBCPU= 5106 AvBCPU= 45.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 134719 NShNF= 134719 NShFF= 0 MinMC= 7 - NShCPU= 134719 NBCPU= 3411 AvBCPU= 39.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 237095 NShNF= 237095 NShFF= 0 MinMC= 7 - NShCPU= 237095 NBCPU= 5738 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 207760 NShNF= 207760 NShFF= 0 MinMC= 7 - NShCPU= 207760 NBCPU= 5064 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 233148 NShNF= 233148 NShFF= 0 MinMC= 7 - NShCPU= 233148 NBCPU= 5644 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 136525 NShNF= 136525 NShFF= 0 MinMC= 7 - NShCPU= 136525 NBCPU= 4255 AvBCPU= 32.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 230392 NShNF= 230392 NShFF= 0 MinMC= 7 - NShCPU= 230392 NBCPU= 4949 AvBCPU= 46.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 136000 NShNF= 136000 NShFF= 0 MinMC= 7 - NShCPU= 136000 NBCPU= 3673 AvBCPU= 37.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5769217 LenVP= 33471361 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 8 9740 of 11384 points in 10 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 9692 of 11034 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 9704 of 10690 points in 12 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 9502 of 9946 points in 8 batches and 41 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11678 of 13344 points in 11 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11207 of 11954 points in 10 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11546 of 13022 points in 12 batches and 93 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 12380 of 12566 points in 10 batches and 40 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10184 of 11154 points in 10 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10385 of 10992 points in 10 batches and 42 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10585 of 11020 points in 10 batches and 42 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9967 of 10718 points in 10 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 14930 of 16576 points in 16 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 13802 of 15970 points in 18 batches and 102 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 12816 of 14762 points in 15 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10107 of 10838 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10860 of 12524 points in 11 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11646 of 12994 points in 12 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 13551 of 14476 points in 13 batches and 97 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10640 of 11392 points in 10 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -8.130324494554D-01 Y= -3.565773565069D-01 Z= 3.119219116661D-01 - I= 1 X= 8.619217661698D-03 Y= -3.674557131131D-03 Z= -1.845681264811D-03 - I= 2 X= -5.193970111243D-03 Y= -4.578455818661D-03 Z= 4.763613796039D-03 - I= 3 X= -1.542565157810D-03 Y= -8.323157406243D-04 Z= -1.562725677321D-03 - I= 4 X= 6.522001735116D-04 Y= -5.032570724097D-04 Z= 8.000262495724D-04 - I= 5 X= -3.132366145735D-04 Y= 2.096640840388D-04 Z= -1.068078003432D-04 - I= 6 X= -8.806826592658D-04 Y= -9.909558866539D-05 Z= 4.660904790563D-04 - I= 7 X= -8.660294549889D-05 Y= -8.553346850237D-05 Z= -2.506478998705D-04 - I= 8 X= -3.708665145291D-04 Y= -5.810999388656D-05 Z= 4.422842364082D-05 - I= 9 X= -1.114859352942D-04 Y= 2.285488396092D-06 Z= -1.703345622950D-05 - I= 10 X= -1.417431736994D-03 Y= 8.768753041246D-03 Z= -2.044260655254D-03 - I= 11 X= 6.454238399989D-04 Y= 8.506222001619D-04 Z= -2.468021944615D-04 - Leave Link 703 at Thu May 23 14:08:06 2019, MaxMem= 671088640 cpu: 79.2 elap: 4.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-8.13032449D-01-3.56577357D-01 3.11921912D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.008619218 -0.003674557 -0.001845681 - 2 8 -0.005193970 -0.004578456 0.004763614 - 3 6 -0.001542565 -0.000832316 -0.001562726 - 4 6 0.000652200 -0.000503257 0.000800026 - 5 1 -0.000313237 0.000209664 -0.000106808 - 6 1 -0.000880683 -0.000099096 0.000466090 - 7 1 -0.000086603 -0.000085533 -0.000250648 - 8 1 -0.000370867 -0.000058110 0.000044228 - 9 1 -0.000111486 0.000002285 -0.000017033 - 10 1 -0.001417432 0.008768753 -0.002044261 - 11 1 0.000645424 0.000850622 -0.000246802 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.008768753 RMS 0.002776165 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.006764205 0.000907401 -0.006679969 - 2 8 -0.005495950 0.006308736 0.000791185 - 3 6 -0.001943276 -0.000875226 -0.000985914 - 4 6 0.000592775 0.000969506 -0.000165379 - 5 1 -0.000250703 -0.000219204 0.000206353 - 6 1 -0.000786829 0.000404662 0.000468840 - 7 1 -0.000145949 -0.000161178 -0.000174244 - 8 1 -0.000359921 0.000054592 0.000101743 - 9 1 -0.000107149 -0.000019743 0.000029220 - 10 1 0.000913319 -0.006709872 0.006101034 - 11 1 0.000819477 -0.000659674 0.000307130 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.006764205 RMS 0.002776165 - Final forces over variables, Energy=-2.30710271D+02: - -3.04035831D-03 2.82285440D-04-3.45343127D-04 4.82147561D-05 - -7.28213968D-05 5.62286455D-04-7.01222911D-05-3.78271972D-05 - 1.10758786D-05-7.13337298D-04-7.19596347D-03 2.96652829D-03 - 4.37781182D-03 2.99281496D-04-2.96733164D-04 7.03078311D-05 - 6.62584040D-06-1.06889443D-04 2.11036216D-05 3.90908317D-04 - 6.21290903D-04-1.66522648D-03-1.10285190D-04 1.04580377D-04 - 7.11682063D-04-8.28400725D-04-3.12075282D-05 4.11668022D-04 - -2.39341087D-04 1.96010166D-04-3.33432562D-04-5.41411383D-04 - 1.85627390D-04-3.43815339D-04-5.51794160D-04 3.09120189D-04 - -2.20322540D-04-4.28301361D-04 5.07926135D-04 6.17911989D-06 - 2.95495461D-04 - Leave Link 716 at Thu May 23 14:08:06 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.009998932 RMS 0.003032521 - Search for a saddle point. - Step number 37 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 36 37 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00774 -0.00387 0.00156 0.00248 0.00446 - Eigenvalues --- 0.01413 0.03087 0.03632 0.04513 0.04559 - Eigenvalues --- 0.04686 0.09045 0.11509 0.11915 0.12120 - Eigenvalues --- 0.12891 0.16173 0.17058 0.29840 0.33724 - Eigenvalues --- 0.33920 0.34294 0.34901 0.35155 0.36613 - Eigenvalues --- 0.48576 0.52710 - Eigenvectors required to have negative eigenvalues: - D2 D3 A3 A2 A16 - 1 -0.57895 -0.55989 -0.42566 0.29627 0.15206 - A1 D14 D13 D15 D4 - 1 0.12745 0.08909 0.08734 0.07699 -0.05250 - Eigenvalue 2 is -3.87D-03 should be greater than 0.000000 Eigenvector: - D1 D3 A16 D13 D14 - 1 -0.59080 -0.37556 -0.37541 -0.32344 -0.32331 - D15 D2 A3 A1 R3 - 1 -0.31011 0.20353 -0.06813 0.05412 0.05035 - RFO step: Lambda0=6.091649710D-04 Lambda=-5.80245136D-03. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.674 - Iteration 1 RMS(Cart)= 0.15986494 RMS(Int)= 0.02845928 - Iteration 2 RMS(Cart)= 0.10394019 RMS(Int)= 0.00347078 - Iteration 3 RMS(Cart)= 0.00422817 RMS(Int)= 0.00029727 - Iteration 4 RMS(Cart)= 0.00001137 RMS(Int)= 0.00029699 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029699 - ITry= 1 IFail=0 DXMaxC= 7.07D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47224 0.00622 0.00000 0.00473 0.00473 2.47697 - R2 1.83747 -0.00057 0.00000 -0.00088 -0.00088 1.83659 - R3 5.11376 0.00154 0.00000 -0.03737 -0.03737 5.07639 - R4 2.87811 0.00067 0.00000 0.00002 0.00002 2.87813 - R5 2.05991 0.00021 0.00000 0.00004 0.00004 2.05995 - R6 2.05848 -0.00094 0.00000 -0.00009 -0.00009 2.05839 - R7 2.05830 -0.00019 0.00000 -0.00055 -0.00055 2.05775 - R8 2.05943 -0.00002 0.00000 0.00212 0.00212 2.06155 - R9 2.05942 0.00008 0.00000 0.00043 0.00043 2.05985 - R10 2.05702 0.00294 0.00000 0.00217 0.00217 2.05919 - A1 1.77825 0.01000 0.00000 0.00695 0.00585 1.78410 - A2 1.59082 -0.00322 0.00000 -0.05680 -0.05790 1.53292 - A3 2.91327 -0.00678 0.00000 0.04586 0.04481 2.95808 - A4 1.94358 -0.00065 0.00000 -0.00580 -0.00580 1.93778 - A5 1.93859 0.00043 0.00000 0.00157 0.00157 1.94015 - A6 1.93855 0.00035 0.00000 0.00398 0.00398 1.94253 - A7 1.88399 -0.00002 0.00000 -0.00106 -0.00107 1.88292 - A8 1.88573 0.00007 0.00000 0.00182 0.00183 1.88756 - A9 1.87058 -0.00019 0.00000 -0.00043 -0.00044 1.87014 - A10 1.94576 -0.00168 0.00000 -0.01018 -0.01016 1.93560 - A11 1.94352 -0.00169 0.00000 0.00035 0.00022 1.94374 - A12 1.92806 0.00728 0.00000 0.02861 0.02856 1.95662 - A13 1.88258 0.00060 0.00000 -0.00841 -0.00847 1.87411 - A14 1.88188 -0.00221 0.00000 -0.00805 -0.00800 1.87388 - A15 1.87942 -0.00249 0.00000 -0.00319 -0.00335 1.87608 - A16 2.14946 0.00894 0.00000 0.28220 0.28220 2.43166 - D1 -3.05406 -0.00135 0.00000 0.21485 0.21486 -2.83921 - D2 1.12643 0.00301 0.00000 0.09954 0.09962 1.22605 - D3 -1.92950 0.00150 0.00000 0.30957 0.30950 -1.62000 - D4 1.13996 -0.00084 0.00000 0.00799 0.00802 1.14798 - D5 -0.96353 0.00071 0.00000 0.02545 0.02548 -0.93805 - D6 -3.05110 0.00013 0.00000 0.01029 0.01024 -3.04087 - D7 -0.96047 -0.00067 0.00000 0.01219 0.01222 -0.94825 - D8 -3.06396 0.00089 0.00000 0.02965 0.02968 -3.03428 - D9 1.13165 0.00030 0.00000 0.01449 0.01444 1.14609 - D10 -3.04061 -0.00095 0.00000 0.00908 0.00911 -3.03151 - D11 1.13908 0.00061 0.00000 0.02655 0.02657 1.16565 - D12 -0.94849 0.00002 0.00000 0.01138 0.01133 -0.93717 - D13 -0.77063 -0.00001 0.00000 0.17676 0.17679 -0.59385 - D14 1.35953 0.00096 0.00000 0.17660 0.17658 1.53611 - D15 -2.89648 -0.00076 0.00000 0.16100 0.16099 -2.73548 - Item Value Threshold Converged? - Maximum Force 0.009999 0.000450 NO - RMS Force 0.003033 0.000300 NO - Maximum Displacement 0.707357 0.001800 NO - RMS Displacement 0.248332 0.001200 NO - Predicted change in Energy=-3.078126D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:08:06 2019, MaxMem= 671088640 cpu: 7.4 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.774256 -0.412167 -0.311887 - 2 8 0 1.424846 0.747915 -0.812090 - 3 6 0 -2.009858 0.164288 -0.337681 - 4 6 0 -1.564749 -0.435303 0.989730 - 5 1 0 -3.096732 0.166066 -0.421196 - 6 1 0 -1.610711 -0.401727 -1.178386 - 7 1 0 -1.659691 1.189683 -0.445744 - 8 1 0 -1.822107 -1.494028 1.044362 - 9 1 0 -2.047662 0.060995 1.831535 - 10 1 0 2.593716 -0.606885 -0.796784 - 11 1 0 -0.487925 -0.354409 1.135687 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.310756 0.000000 - 3 C 3.827856 3.516088 0.000000 - 4 C 3.583810 3.685680 1.523040 0.000000 - 5 H 4.906406 4.575589 1.090079 2.167793 0.000000 - 6 H 3.494128 3.266566 1.089255 2.168863 1.761813 - 7 H 3.791548 3.137473 1.088912 2.170295 1.764506 - 8 H 3.992951 4.360668 2.166865 1.090925 2.555081 - 9 H 4.407402 4.418022 2.172003 1.090024 2.487245 - 10 H 0.971882 1.789406 4.690243 4.529227 5.754973 - 11 H 2.686311 2.944086 2.180858 1.089678 3.082313 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.752641 0.000000 - 8 H 2.485643 3.073939 0.000000 - 9 H 3.076470 2.571082 1.757445 0.000000 - 10 H 4.226691 4.630589 4.865833 5.375548 0.000000 - 11 H 2.572513 2.501636 1.757018 1.757711 3.646189 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 1.55D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.853141 -0.528078 0.230614 - 2 8 0 -1.704659 0.646540 -0.331798 - 3 6 0 1.769096 0.709419 0.208527 - 4 6 0 1.698876 -0.760134 -0.185340 - 5 1 0 2.800216 1.020363 0.376982 - 6 1 0 1.208990 0.898532 1.123401 - 7 1 0 1.344674 1.347055 -0.565434 - 8 1 0 2.022288 -1.399447 0.637339 - 9 1 0 2.344323 -0.974277 -1.037216 - 10 1 0 -2.753971 -0.471262 0.590936 - 11 1 0 0.688054 -1.064373 -0.455665 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8220691 2.4184285 2.1614748 - Leave Link 202 at Thu May 23 14:08:06 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 118.5258678513 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:08:06 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.21D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:08:07 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:08:07 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999763 -0.002809 -0.012490 0.017587 Ang= -2.49 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652005217219 - Leave Link 401 at Thu May 23 14:08:07 2019, MaxMem= 671088640 cpu: 13.0 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.653622633721 - DIIS: error= 1.29D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.653622633721 IErMin= 1 ErrMin= 1.29D-02 - ErrMax= 1.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-01 BMatP= 1.48D-01 - IDIUse=3 WtCom= 8.71D-01 WtEn= 1.29D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.58D-03 MaxDP=3.23D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.545645982595 Delta-E= 0.107976651126 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.81D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.653622633721 IErMin= 1 ErrMin= 1.29D-02 - ErrMax= 4.81D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.71D-01 BMatP= 1.48D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.839D+00 0.161D+00 - Coeff: 0.839D+00 0.161D+00 - Gap= 0.476 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=7.88D-04 MaxDP=1.90D-02 DE= 1.08D-01 OVMax= 1.42D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.705253560832 Delta-E= -0.159607578236 Rises=F Damp=F - DIIS: error= 7.17D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.705253560832 IErMin= 3 ErrMin= 7.17D-03 - ErrMax= 7.17D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-02 BMatP= 1.48D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.884D-01 0.114D+00 0.974D+00 - Coeff: -0.884D-01 0.114D+00 0.974D+00 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.57D-04 MaxDP=6.32D-03 DE=-1.60D-01 OVMax= 3.08D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.710520841971 Delta-E= -0.005267281139 Rises=F Damp=F - DIIS: error= 2.09D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.710520841971 IErMin= 4 ErrMin= 2.09D-03 - ErrMax= 2.09D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-03 BMatP= 1.71D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.392D-01 0.146D-01 0.265D+00 0.760D+00 - Coeff: -0.392D-01 0.146D-01 0.265D+00 0.760D+00 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.43D-05 MaxDP=2.62D-03 DE=-5.27D-03 OVMax= 1.28D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.710801263571 Delta-E= -0.000280421600 Rises=F Damp=F - DIIS: error= 1.17D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.710801263571 IErMin= 5 ErrMin= 1.17D-03 - ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.41D-04 BMatP= 1.53D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.121D-01-0.530D-02 0.305D-01 0.441D+00 0.546D+00 - Coeff: -0.121D-01-0.530D-02 0.305D-01 0.441D+00 0.546D+00 - Gap= 0.436 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.28D-05 MaxDP=1.46D-03 DE=-2.80D-04 OVMax= 4.72D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.710939986874 Delta-E= -0.000138723303 Rises=F Damp=F - DIIS: error= 4.06D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.710939986874 IErMin= 6 ErrMin= 4.06D-04 - ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.20D-05 BMatP= 7.41D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.347D-02-0.294D-02-0.460D-01-0.356D-01 0.121D+00 0.960D+00 - Coeff: 0.347D-02-0.294D-02-0.460D-01-0.356D-01 0.121D+00 0.960D+00 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.98D-05 MaxDP=7.74D-04 DE=-1.39D-04 OVMax= 4.14D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.710969462588 Delta-E= -0.000029475714 Rises=F Damp=F - DIIS: error= 1.65D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.710969462588 IErMin= 7 ErrMin= 1.65D-04 - ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.92D-06 BMatP= 4.20D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.168D-02 0.106D-02-0.319D-02-0.601D-01-0.118D+00 0.132D-01 - Coeff-Com: 0.117D+01 - Coeff: 0.168D-02 0.106D-02-0.319D-02-0.601D-01-0.118D+00 0.132D-01 - Coeff: 0.117D+01 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.32D-05 MaxDP=5.13D-04 DE=-2.95D-05 OVMax= 2.92D-03 - - Cycle 8 Pass 0 IDiag 1: - E= -230.710978709609 Delta-E= -0.000009247022 Rises=F Damp=F - DIIS: error= 8.14D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.710978709609 IErMin= 8 ErrMin= 8.14D-05 - ErrMax= 8.14D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.92D-06 BMatP= 7.92D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.346D-04 0.398D-03 0.607D-02 0.418D-03-0.477D-01-0.135D+00 - Coeff-Com: 0.159D+00 0.102D+01 - Coeff: -0.346D-04 0.398D-03 0.607D-02 0.418D-03-0.477D-01-0.135D+00 - Coeff: 0.159D+00 0.102D+01 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=7.48D-06 MaxDP=2.69D-04 DE=-9.25D-06 OVMax= 2.22D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 9 Pass 1 IDiag 1: - E= -230.711002607303 Delta-E= -0.000023897694 Rises=F Damp=F - DIIS: error= 6.42D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711002607303 IErMin= 1 ErrMin= 6.42D-05 - ErrMax= 6.42D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-06 BMatP= 1.26D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=7.48D-06 MaxDP=2.69D-04 DE=-2.39D-05 OVMax= 1.46D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.711004034274 Delta-E= -0.000001426971 Rises=F Damp=F - DIIS: error= 5.55D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711004034274 IErMin= 2 ErrMin= 5.55D-05 - ErrMax= 5.55D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.83D-07 BMatP= 1.26D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.167D+00 0.833D+00 - Coeff: 0.167D+00 0.833D+00 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=3.15D-06 MaxDP=1.33D-04 DE=-1.43D-06 OVMax= 1.07D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.711004904963 Delta-E= -0.000000870689 Rises=F Damp=F - DIIS: error= 5.07D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711004904963 IErMin= 3 ErrMin= 5.07D-05 - ErrMax= 5.07D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.52D-07 BMatP= 5.83D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.200D+00 0.333D+00 0.867D+00 - Coeff: -0.200D+00 0.333D+00 0.867D+00 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=3.71D-06 MaxDP=1.66D-04 DE=-8.71D-07 OVMax= 1.30D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711005826428 Delta-E= -0.000000921464 Rises=F Damp=F - DIIS: error= 4.35D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711005826428 IErMin= 4 ErrMin= 4.35D-05 - ErrMax= 4.35D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.97D-07 BMatP= 4.52D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.152D+00-0.470D+00 0.191D+00 0.143D+01 - Coeff: -0.152D+00-0.470D+00 0.191D+00 0.143D+01 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=6.52D-06 MaxDP=2.75D-04 DE=-9.21D-07 OVMax= 2.30D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711007118377 Delta-E= -0.000001291950 Rises=F Damp=F - DIIS: error= 3.29D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711007118377 IErMin= 5 ErrMin= 3.29D-05 - ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.10D-07 BMatP= 2.97D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.144D+00-0.996D+00-0.113D+01 0.143D+01 0.155D+01 - Coeff: 0.144D+00-0.996D+00-0.113D+01 0.143D+01 0.155D+01 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.35D-05 MaxDP=5.90D-04 DE=-1.29D-06 OVMax= 4.76D-03 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711008563673 Delta-E= -0.000001445295 Rises=F Damp=F - DIIS: error= 9.03D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711008563673 IErMin= 6 ErrMin= 9.03D-06 - ErrMax= 9.03D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.79D-08 BMatP= 2.10D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.124D-01 0.198D+00 0.169D+00-0.608D+00-0.390D-01 0.127D+01 - Coeff: 0.124D-01 0.198D+00 0.169D+00-0.608D+00-0.390D-01 0.127D+01 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=3.25D-06 MaxDP=1.49D-04 DE=-1.45D-06 OVMax= 1.15D-03 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711008673459 Delta-E= -0.000000109786 Rises=F Damp=F - DIIS: error= 5.03D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711008673459 IErMin= 7 ErrMin= 5.03D-06 - ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.98D-09 BMatP= 2.79D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.478D-01 0.335D+00 0.467D+00-0.658D+00-0.416D+00-0.164D-01 - Coeff-Com: 0.134D+01 - Coeff: -0.478D-01 0.335D+00 0.467D+00-0.658D+00-0.416D+00-0.164D-01 - Coeff: 0.134D+01 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.43D-06 MaxDP=6.93D-05 DE=-1.10D-07 OVMax= 4.91D-04 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711008693666 Delta-E= -0.000000020207 Rises=F Damp=F - DIIS: error= 2.33D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711008693666 IErMin= 8 ErrMin= 2.33D-06 - ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-09 BMatP= 8.98D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.127D-01 0.371D-01 0.102D+00-0.814D-01-0.615D-01-0.276D+00 - Coeff-Com: 0.362D+00 0.930D+00 - Coeff: -0.127D-01 0.371D-01 0.102D+00-0.814D-01-0.615D-01-0.276D+00 - Coeff: 0.362D+00 0.930D+00 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=3.30D-07 MaxDP=1.59D-05 DE=-2.02D-08 OVMax= 1.07D-04 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711008695180 Delta-E= -0.000000001514 Rises=F Damp=F - DIIS: error= 4.82D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711008695180 IErMin= 9 ErrMin= 4.82D-07 - ErrMax= 4.82D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-10 BMatP= 1.55D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.541D-02-0.516D-01-0.547D-01 0.881D-01 0.670D-01-0.511D-01 - Coeff-Com: -0.166D+00 0.163D+00 0.999D+00 - Coeff: 0.541D-02-0.516D-01-0.547D-01 0.881D-01 0.670D-01-0.511D-01 - Coeff: -0.166D+00 0.163D+00 0.999D+00 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=7.67D-08 MaxDP=3.35D-06 DE=-1.51D-09 OVMax= 2.06D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711008695293 Delta-E= -0.000000000112 Rises=F Damp=F - DIIS: error= 1.37D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711008695293 IErMin=10 ErrMin= 1.37D-07 - ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.22D-12 BMatP= 1.46D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.811D-04 0.512D-02 0.201D-02-0.867D-02-0.473D-02 0.218D-01 - Coeff-Com: 0.276D-03-0.688D-01-0.132D+00 0.119D+01 - Coeff: -0.811D-04 0.512D-02 0.201D-02-0.867D-02-0.473D-02 0.218D-01 - Coeff: 0.276D-03-0.688D-01-0.132D+00 0.119D+01 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.60D-08 MaxDP=6.30D-07 DE=-1.12D-10 OVMax= 3.88D-06 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711008695302 Delta-E= -0.000000000010 Rises=F Damp=F - DIIS: error= 5.49D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711008695302 IErMin=11 ErrMin= 5.49D-08 - ErrMax= 5.49D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-12 BMatP= 6.22D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.414D-03 0.544D-02 0.527D-02-0.101D-01-0.616D-02 0.929D-02 - Coeff-Com: 0.147D-01-0.312D-01-0.122D+00 0.247D+00 0.888D+00 - Coeff: -0.414D-03 0.544D-02 0.527D-02-0.101D-01-0.616D-02 0.929D-02 - Coeff: 0.147D-01-0.312D-01-0.122D+00 0.247D+00 0.888D+00 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=4.68D-09 MaxDP=1.49D-07 DE=-9.89D-12 OVMax= 8.47D-07 - - SCF Done: E(UM062X) = -230.711008695 A.U. after 19 cycles - NFock= 19 Conv=0.47D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295046904271D+02 PE=-7.781992813341D+02 EE= 1.994577143603D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:08:51 2019, MaxMem= 671088640 cpu: 581.2 elap: 44.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.68D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670712924 working-precision words and 3233 shell-pairs - IPart= 0 NShTot= 3233 NBatch= 61 AvBLen= 53.0 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462860 working-precision words and 3360 shell-pairs - PRISM was handed 33462860 working-precision words and 3360 shell-pairs - PRISM was handed 33462860 working-precision words and 3360 shell-pairs - PRISM was handed 33462860 working-precision words and 3360 shell-pairs - PRISM was handed 33462860 working-precision words and 3360 shell-pairs - PRISM was handed 33462860 working-precision words and 3360 shell-pairs - PRISM was handed 33462860 working-precision words and 3360 shell-pairs - PRISM was handed 33462860 working-precision words and 3360 shell-pairs - PRISM was handed 33462860 working-precision words and 3360 shell-pairs - PRISM was handed 33462860 working-precision words and 3360 shell-pairs - PRISM was handed 33462860 working-precision words and 3360 shell-pairs - PRISM was handed 33462860 working-precision words and 3360 shell-pairs - PRISM was handed 33462860 working-precision words and 3360 shell-pairs - PRISM was handed 33462860 working-precision words and 3360 shell-pairs - PRISM was handed 33462860 working-precision words and 3360 shell-pairs - PRISM was handed 33462860 working-precision words and 3360 shell-pairs - PRISM was handed 33462860 working-precision words and 3360 shell-pairs - PRISM was handed 33462860 working-precision words and 3360 shell-pairs - PRISM was handed 33462860 working-precision words and 3360 shell-pairs - PRISM was handed 33462860 working-precision words and 3360 shell-pairs - IPart= 5 NShTot= 178 NBatch= 34 AvBLen= 5.2 - IPart= 3 NShTot= 190 NBatch= 46 AvBLen= 4.1 - IPart= 9 NShTot= 164 NBatch= 27 AvBLen= 6.1 - IPart= 14 NShTot= 153 NBatch= 23 AvBLen= 6.7 - IPart= 6 NShTot= 173 NBatch= 32 AvBLen= 5.4 - IPart= 11 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 0 NShTot= 208 NBatch= 62 AvBLen= 3.4 - IPart= 8 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 1 NShTot= 201 NBatch= 55 AvBLen= 3.7 - IPart= 10 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 13 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 2 NShTot= 193 NBatch= 48 AvBLen= 4.0 - IPart= 4 NShTot= 179 NBatch= 35 AvBLen= 5.1 - IPart= 19 NShTot= 149 NBatch= 21 AvBLen= 7.1 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 15 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 16. - PRISM was handed 33477662 working-precision words and 3054 shell-pairs - PRISM was handed 33477662 working-precision words and 3054 shell-pairs - PRISM was handed 33477662 working-precision words and 3054 shell-pairs - PRISM was handed 33477662 working-precision words and 3054 shell-pairs - PRISM was handed 33477662 working-precision words and 3054 shell-pairs - PRISM was handed 33477662 working-precision words and 3054 shell-pairs - PRISM was handed 33477662 working-precision words and 3054 shell-pairs - PRISM was handed 33477662 working-precision words and 3054 shell-pairs - PRISM was handed 33477662 working-precision words and 3054 shell-pairs - PRISM was handed 33477662 working-precision words and 3054 shell-pairs - PRISM was handed 33477662 working-precision words and 3054 shell-pairs - PRISM was handed 33477662 working-precision words and 3054 shell-pairs - PRISM was handed 33477662 working-precision words and 3054 shell-pairs - PRISM was handed 33477662 working-precision words and 3054 shell-pairs - PRISM was handed 33477662 working-precision words and 3054 shell-pairs - PRISM was handed 33477662 working-precision words and 3054 shell-pairs - PRISM was handed 33477662 working-precision words and 3054 shell-pairs - PRISM was handed 33477662 working-precision words and 3054 shell-pairs - PRISM was handed 33477662 working-precision words and 3054 shell-pairs - PRISM was handed 33477662 working-precision words and 3054 shell-pairs - IPart= 5 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 0 NShTot= 2035 NBatch= 185 AvBLen= 11.0 - IPart= 7 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 12 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 11 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 10 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 6 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 8 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 3 NShTot= 1870 NBatch= 170 AvBLen= 11.0 - IPart= 9 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 1 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 19 NShTot= 1463 NBatch= 133 AvBLen= 11.0 - IPart= 16 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 14 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 17 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 15 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 4 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 18 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 2 NShTot= 1925 NBatch= 175 AvBLen= 11.0 - IPart= 13 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - PrSmSu: NxtVal= 321. - Force l701 out - I= 0 X= -7.869800701151D-01 Y= -2.841891478259D-01 Z= 4.067050414786D-01 - I= 1 X= -7.126643353758D-01 Y= -9.312049117457D+00 Z= 3.204199686361D+00 - I= 2 X= -1.577393922889D+00 Y= 9.909444683087D+00 Z= -4.923417987075D+00 - I= 3 X= 2.387809186131D+00 Y= 2.236190946121D+00 Z= 7.107680555290D-01 - I= 4 X= 2.161337430300D+00 Y= -2.256104980205D+00 Z= -5.946009353554D-01 - I= 5 X= 2.748895267344D+00 Y= 1.101272197660D+00 Z= 4.872931201771D-01 - I= 6 X= -1.063201251206D+00 Y= 8.754019201128D-01 Z= 2.484439385610D+00 - I= 7 X= -7.707035959163D-01 Y= 2.028659932901D+00 Z= -1.872940768604D+00 - I= 8 X= 9.899867181550D-01 Y= -1.947965946115D+00 Z= 1.935597514426D+00 - I= 9 X= 1.765136684852D+00 Y= -9.132707342717D-01 Z= -2.167257589256D+00 - I= 10 X= -3.778318037440D+00 Y= -3.951146485532D-01 Z= 1.638895361899D+00 - I= 11 X= -2.150884143955D+00 Y= -1.326464253280D+00 Z= -9.029758437114D-01 - Leave Link 701 at Thu May 23 14:08:52 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:08:52 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670735210 working-precision words and 3234 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5230995 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472874 working-precision words and 3234 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472874 working-precision words and 3234 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472874 working-precision words and 3234 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472874 working-precision words and 3234 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472874 working-precision words and 3234 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472874 working-precision words and 3234 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472874 working-precision words and 3234 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472874 working-precision words and 3234 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472874 working-precision words and 3234 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472874 working-precision words and 3234 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472874 working-precision words and 3234 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472874 working-precision words and 3234 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472874 working-precision words and 3234 shell-pairs - PrismC was handed 33472874 working-precision words and 3234 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472874 working-precision words and 3234 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472874 working-precision words and 3234 shell-pairs - PrismC was handed 33472874 working-precision words and 3234 shell-pairs - PrismC was handed 33472874 working-precision words and 3234 shell-pairs - PrismC was handed 33472874 working-precision words and 3234 shell-pairs - PrismC was handed 33472874 working-precision words and 3234 shell-pairs - IPart= 16 NShTot= 256847 NShNF= 256847 NShFF= 0 MinMC= 7 - NShCPU= 256847 NBCPU= 5748 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 222477 NShNF= 222477 NShFF= 0 MinMC= 7 - NShCPU= 222477 NBCPU= 4325 AvBCPU= 51.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 225680 NShNF= 225680 NShFF= 0 MinMC= 7 - NShCPU= 225680 NBCPU= 4986 AvBCPU= 45.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 221264 NShNF= 221264 NShFF= 0 MinMC= 7 - NShCPU= 221264 NBCPU= 5489 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 231140 NShNF= 231140 NShFF= 0 MinMC= 7 - NShCPU= 231140 NBCPU= 5422 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 236043 NShNF= 236043 NShFF= 0 MinMC= 7 - NShCPU= 236043 NBCPU= 5293 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 243221 NShNF= 243221 NShFF= 0 MinMC= 7 - NShCPU= 243221 NBCPU= 5426 AvBCPU= 44.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 255854 NShNF= 255854 NShFF= 0 MinMC= 7 - NShCPU= 255854 NBCPU= 5598 AvBCPU= 45.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 215948 NShNF= 215948 NShFF= 0 MinMC= 7 - NShCPU= 215948 NBCPU= 5393 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 155836 NShNF= 155836 NShFF= 0 MinMC= 7 - NShCPU= 155836 NBCPU= 4292 AvBCPU= 36.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 118196 NShNF= 118196 NShFF= 0 MinMC= 7 - NShCPU= 118196 NBCPU= 2965 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 136684 NShNF= 136684 NShFF= 0 MinMC= 7 - NShCPU= 136684 NBCPU= 2960 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 255433 NShNF= 255433 NShFF= 0 MinMC= 7 - NShCPU= 255433 NBCPU= 5301 AvBCPU= 48.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 236552 NShNF= 236552 NShFF= 0 MinMC= 7 - NShCPU= 236552 NBCPU= 5750 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 196388 NShNF= 196388 NShFF= 0 MinMC= 7 - NShCPU= 196388 NBCPU= 4563 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 134133 NShNF= 134133 NShFF= 0 MinMC= 7 - NShCPU= 134133 NBCPU= 3077 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 118332 NShNF= 118332 NShFF= 0 MinMC= 7 - NShCPU= 118332 NBCPU= 2852 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 231813 NShNF= 231813 NShFF= 0 MinMC= 7 - NShCPU= 231813 NBCPU= 5247 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 200095 NShNF= 200095 NShFF= 0 MinMC= 7 - NShCPU= 200095 NBCPU= 5525 AvBCPU= 36.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 147261 NShNF= 147261 NShFF= 0 MinMC= 7 - NShCPU= 147261 NBCPU= 3624 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5637121 LenVP= 33472875 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 18 11652 of 12994 points in 12 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 12684 of 14664 points in 15 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 12057 of 13598 points in 13 batches and 96 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 13856 of 15832 points in 16 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11920 of 12874 points in 12 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9620 of 10760 points in 11 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 12680 of 13716 points in 12 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10662 of 11294 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 7968 of 8688 points in 9 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11014 of 12418 points in 12 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10238 of 10648 points in 10 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10493 of 11512 points in 10 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11868 of 12994 points in 12 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 8879 of 9496 points in 10 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 11607 of 13470 points in 13 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10807 of 12130 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11391 of 11862 points in 10 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11929 of 12888 points in 12 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 12100 of 13114 points in 11 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 12030 of 12706 points in 9 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.869800701151D-01 Y= -2.841891478259D-01 Z= 4.067050414786D-01 - I= 1 X= 6.902803918411D-03 Y= -5.861763232588D-03 Z= -5.317277703889D-04 - I= 2 X= -6.447080328974D-03 Y= -1.491460203013D-03 Z= 3.282722684539D-03 - I= 3 X= 9.719494074636D-04 Y= 5.471349739272D-05 Z= 5.792128913046D-04 - I= 4 X= -7.588171142410D-04 Y= 2.400190023944D-03 Z= -4.640872781511D-04 - I= 5 X= 3.051412793873D-04 Y= -1.885563490245D-04 Z= -3.491769359273D-04 - I= 6 X= 3.919880249625D-04 Y= 6.259316204071D-05 Z= -2.919954374816D-04 - I= 7 X= -3.940485758371D-04 Y= 2.465285092645D-05 Z= 5.267775741225D-04 - I= 8 X= -3.725571569040D-04 Y= -9.625846882777D-05 Z= 5.265419896694D-04 - I= 9 X= 7.705489636423D-05 Y= -4.934485079533D-04 Z= 1.889140707489D-04 - I= 10 X= -9.451066860287D-04 Y= 7.403618335247D-03 Z= -2.836015558012D-03 - I= 11 X= 2.686723353631D-04 Y= -1.814281108194D-03 Z= -6.311662303650D-04 - Leave Link 703 at Thu May 23 14:08:55 2019, MaxMem= 671088640 cpu: 72.8 elap: 3.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.86980070D-01-2.84189148D-01 4.06705041D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.006902804 -0.005861763 -0.000531728 - 2 8 -0.006447080 -0.001491460 0.003282723 - 3 6 0.000971949 0.000054713 0.000579213 - 4 6 -0.000758817 0.002400190 -0.000464087 - 5 1 0.000305141 -0.000188556 -0.000349177 - 6 1 0.000391988 0.000062593 -0.000291995 - 7 1 -0.000394049 0.000024653 0.000526778 - 8 1 -0.000372557 -0.000096258 0.000526542 - 9 1 0.000077055 -0.000493449 0.000188914 - 10 1 -0.000945107 0.007403618 -0.002836016 - 11 1 0.000268672 -0.001814281 -0.000631166 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.007403618 RMS 0.002545595 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.005288624 0.003618158 -0.006421144 - 2 8 -0.006219525 0.003121745 0.002477456 - 3 6 0.001016177 0.000475062 0.000157691 - 4 6 -0.000239129 -0.001895756 0.001703238 - 5 1 0.000214290 -0.000138568 -0.000430660 - 6 1 0.000361681 -0.000244654 -0.000228398 - 7 1 -0.000318212 0.000374048 0.000438413 - 8 1 -0.000324936 0.000450114 0.000342235 - 9 1 -0.000017029 0.000458334 -0.000273419 - 10 1 0.000459522 -0.006865846 0.004049540 - 11 1 -0.000221463 0.000647362 -0.001814951 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.006865846 RMS 0.002545595 - Final forces over variables, Energy=-2.30711009D+02: - 6.22188082D-03-5.73155134D-04 1.54217232D-03 6.70525293D-04 - 2.12488589D-04-9.44350096D-04-1.90510187D-04-1.84252735D-05 - 7.96101617D-05 2.93646067D-03 9.99893159D-03-3.21930346D-03 - -6.77630033D-03-6.46455859D-04 4.29172670D-04 3.49600309D-04 - -2.23804095D-05 7.49531340D-05-1.85267029D-04-1.68213999D-03 - -1.69092826D-03 7.27928045D-03 5.95048551D-04-2.21375256D-03 - -2.49285737D-03 8.94029945D-03-1.35380588D-03 3.00894309D-03 - 1.49784769D-03-8.42591756D-04 7.14948376D-04 1.29692256D-04 - -6.68855375D-04 8.88684758D-04 3.03428637D-04-9.47288729D-04 - 6.10251404D-04 2.49952834D-05-9.87536696D-06 9.61429066D-04 - -7.61726768D-04 - Leave Link 716 at Thu May 23 14:08:56 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.010150097 RMS 0.002169272 - Search for a saddle point. - Step number 38 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 37 38 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00876 -0.00011 0.00158 0.00279 0.00479 - Eigenvalues --- 0.01462 0.03346 0.03639 0.04514 0.04559 - Eigenvalues --- 0.04862 0.09087 0.11549 0.11915 0.12314 - Eigenvalues --- 0.13251 0.16189 0.17240 0.29851 0.33726 - Eigenvalues --- 0.33922 0.34297 0.34903 0.35159 0.36635 - Eigenvalues --- 0.48580 0.52716 - Eigenvectors required to have negative eigenvalues: - D3 D2 A3 A2 A16 - 1 -0.58247 -0.57390 -0.41150 0.29842 0.17955 - A1 D14 D13 R3 D15 - 1 0.09531 0.06781 0.06660 0.06476 0.04841 - Eigenvalue 2 is -1.14D-04 should be greater than 0.000000 Eigenvector: - D1 D3 D15 D2 D14 - 1 -0.69929 -0.44536 -0.23751 0.23388 -0.22824 - D13 R3 A16 A3 D8 - 1 -0.22497 0.15763 -0.14037 0.09524 0.07531 - RFO step: Lambda0=4.149496119D-05 Lambda=-2.28072085D-03. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.753 - Iteration 1 RMS(Cart)= 0.09068362 RMS(Int)= 0.07719726 - Iteration 2 RMS(Cart)= 0.01547512 RMS(Int)= 0.03314644 - Iteration 3 RMS(Cart)= 0.01136054 RMS(Int)= 0.00461199 - Iteration 4 RMS(Cart)= 0.00091159 RMS(Int)= 0.00453700 - Iteration 5 RMS(Cart)= 0.00001184 RMS(Int)= 0.00453699 - Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00453699 - ITry= 1 IFail=0 DXMaxC= 2.83D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47697 0.00348 0.00000 -0.00330 -0.00330 2.47367 - R2 1.83659 -0.00026 0.00000 0.00099 0.00099 1.83758 - R3 5.07639 -0.00045 0.00000 -0.22445 -0.22445 4.85194 - R4 2.87813 -0.00013 0.00000 0.00281 0.00281 2.88094 - R5 2.05995 -0.00018 0.00000 -0.00038 -0.00038 2.05957 - R6 2.05839 0.00044 0.00000 0.00109 0.00109 2.05949 - R7 2.05775 0.00021 0.00000 0.00069 0.00069 2.05844 - R8 2.06155 -0.00034 0.00000 -0.00208 -0.00208 2.05947 - R9 2.05985 0.00000 0.00000 -0.00089 -0.00089 2.05895 - R10 2.05919 -0.00087 0.00000 -0.00308 -0.00308 2.05612 - A1 1.78410 0.01015 0.00000 0.10897 0.09119 1.87529 - A2 1.53292 -0.00599 0.00000 -0.01303 -0.02971 1.50320 - A3 2.95808 -0.00433 0.00000 -0.12582 -0.13799 2.82009 - A4 1.93778 0.00056 0.00000 0.01059 0.01060 1.94838 - A5 1.94015 -0.00025 0.00000 -0.00083 -0.00084 1.93931 - A6 1.94253 -0.00037 0.00000 -0.00913 -0.00913 1.93340 - A7 1.88292 -0.00014 0.00000 -0.00204 -0.00205 1.88087 - A8 1.88756 -0.00014 0.00000 -0.00212 -0.00210 1.88546 - A9 1.87014 0.00034 0.00000 0.00342 0.00341 1.87355 - A10 1.93560 0.00099 0.00000 0.01583 0.01591 1.95151 - A11 1.94374 0.00035 0.00000 -0.00448 -0.00459 1.93916 - A12 1.95662 -0.00351 0.00000 -0.03716 -0.03720 1.91941 - A13 1.87411 -0.00030 0.00000 0.00424 0.00416 1.87827 - A14 1.87388 0.00118 0.00000 0.01127 0.01139 1.88527 - A15 1.87608 0.00145 0.00000 0.01232 0.01200 1.88808 - A16 2.43166 -0.00155 0.00000 0.06537 0.06537 2.49703 - D1 -2.83921 0.00009 0.00000 0.46245 0.46531 -2.37390 - D2 1.22605 0.00020 0.00000 -0.07856 -0.07174 1.15431 - D3 -1.62000 -0.00031 0.00000 0.36575 0.35893 -1.26107 - D4 1.14798 0.00003 0.00000 -0.07144 -0.07140 1.07658 - D5 -0.93805 -0.00048 0.00000 -0.08437 -0.08428 -1.02234 - D6 -3.04087 -0.00016 0.00000 -0.07127 -0.07138 -3.11225 - D7 -0.94825 0.00001 0.00000 -0.07542 -0.07538 -1.02363 - D8 -3.03428 -0.00050 0.00000 -0.08834 -0.08827 -3.12255 - D9 1.14609 -0.00018 0.00000 -0.07524 -0.07536 1.07073 - D10 -3.03151 -0.00001 0.00000 -0.07312 -0.07309 -3.10460 - D11 1.16565 -0.00052 0.00000 -0.08605 -0.08598 1.07967 - D12 -0.93717 -0.00020 0.00000 -0.07295 -0.07308 -1.01024 - D13 -0.59385 -0.00006 0.00000 0.19067 0.19064 -0.40321 - D14 1.53611 -0.00021 0.00000 0.19485 0.19477 1.73088 - D15 -2.73548 0.00074 0.00000 0.21145 0.21156 -2.52392 - Item Value Threshold Converged? - Maximum Force 0.010150 0.000450 NO - RMS Force 0.002169 0.000300 NO - Maximum Displacement 0.283034 0.001800 NO - RMS Displacement 0.101272 0.001200 NO - Predicted change in Energy=-1.788063D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:08:56 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.712515 -0.365481 -0.289552 - 2 8 0 1.337226 0.831897 -0.662315 - 3 6 0 -1.963213 0.140257 -0.355321 - 4 6 0 -1.543818 -0.446096 0.987986 - 5 1 0 -3.047585 0.165321 -0.461849 - 6 1 0 -1.561314 -0.445314 -1.181953 - 7 1 0 -1.589954 1.157551 -0.466312 - 8 1 0 -1.877134 -1.477474 1.101447 - 9 1 0 -1.961471 0.128222 1.814332 - 10 1 0 2.447722 -0.633474 -0.866808 - 11 1 0 -0.459593 -0.430982 1.077891 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.309010 0.000000 - 3 C 3.710940 3.386076 0.000000 - 4 C 3.498900 3.557692 1.524525 0.000000 - 5 H 4.792701 4.439716 1.089880 2.176504 0.000000 - 6 H 3.394217 3.209802 1.089833 2.170010 1.760802 - 7 H 3.641040 2.951754 1.089279 2.165363 1.763300 - 8 H 4.007117 4.333147 2.178678 1.089822 2.551985 - 9 H 4.262422 4.184535 2.169687 1.089551 2.522304 - 10 H 0.972406 1.849954 4.507397 4.405424 5.567806 - 11 H 2.567537 2.802096 2.154364 1.088050 3.069866 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.755602 0.000000 - 8 H 2.525671 3.079561 0.000000 - 9 H 3.076815 2.529600 1.758856 0.000000 - 10 H 4.025804 4.435200 4.826048 5.216289 0.000000 - 11 H 2.514138 2.487110 1.762136 1.763714 3.503618 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 4.81D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.809030 -0.506777 0.256266 - 2 8 0 -1.626701 0.616340 -0.390939 - 3 6 0 1.699160 0.702922 0.238872 - 4 6 0 1.650627 -0.755212 -0.203472 - 5 1 0 2.723758 1.044812 0.384300 - 6 1 0 1.164318 0.846435 1.177533 - 7 1 0 1.230780 1.347741 -0.503662 - 8 1 0 2.081974 -1.419941 0.544717 - 9 1 0 2.201570 -0.902090 -1.131917 - 10 1 0 -2.634397 -0.420498 0.763118 - 11 1 0 0.619127 -1.059226 -0.369113 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7859397 2.5665904 2.3077228 - Leave Link 202 at Thu May 23 14:08:56 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.9349846847 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:08:56 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.20D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:08:56 2019, MaxMem= 671088640 cpu: 10.8 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:08:56 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999999 0.000202 -0.000875 -0.000514 Ang= 0.12 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.653055178507 - Leave Link 401 at Thu May 23 14:08:57 2019, MaxMem= 671088640 cpu: 13.1 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.699633977512 - DIIS: error= 6.91D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.699633977512 IErMin= 1 ErrMin= 6.91D-03 - ErrMax= 6.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-02 BMatP= 3.22D-02 - IDIUse=3 WtCom= 9.31D-01 WtEn= 6.91D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.005 Goal= None Shift= 0.000 - Gap= 0.984 Goal= None Shift= 0.000 - GapD= 0.984 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.92D-04 MaxDP=1.30D-02 OVMax= 3.10D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.710305827361 Delta-E= -0.010671849849 Rises=F Damp=F - DIIS: error= 1.67D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.710305827361 IErMin= 2 ErrMin= 1.67D-03 - ErrMax= 1.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 3.22D-02 - IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 - Coeff-Com: -0.138D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.135D+00 0.114D+01 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.19D-04 MaxDP=3.92D-03 DE=-1.07D-02 OVMax= 1.74D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711133374727 Delta-E= -0.000827547366 Rises=F Damp=F - DIIS: error= 6.11D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711133374727 IErMin= 3 ErrMin= 6.11D-04 - ErrMax= 6.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 1.11D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.11D-03 - Coeff-Com: -0.232D-01 0.578D-01 0.965D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.231D-01 0.574D-01 0.966D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.63D-05 MaxDP=2.00D-03 DE=-8.28D-04 OVMax= 1.23D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711272494535 Delta-E= -0.000139119808 Rises=F Damp=F - DIIS: error= 5.15D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711272494535 IErMin= 4 ErrMin= 5.15D-04 - ErrMax= 5.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-05 BMatP= 1.44D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.15D-03 - Coeff-Com: 0.159D-01-0.189D+00 0.398D+00 0.775D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.159D-01-0.188D+00 0.396D+00 0.776D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.40D-05 MaxDP=1.56D-03 DE=-1.39D-04 OVMax= 1.06D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711357239243 Delta-E= -0.000084744708 Rises=F Damp=F - DIIS: error= 4.71D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711357239243 IErMin= 5 ErrMin= 4.71D-04 - ErrMax= 4.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 8.04D-05 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.71D-03 - Coeff-Com: 0.750D-02-0.620D-01-0.199D-01 0.242D+00 0.833D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.746D-02-0.617D-01-0.198D-01 0.241D+00 0.833D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.79D-05 MaxDP=1.29D-03 DE=-8.47D-05 OVMax= 9.54D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711414624229 Delta-E= -0.000057384985 Rises=F Damp=F - DIIS: error= 4.02D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711414624229 IErMin= 6 ErrMin= 4.02D-04 - ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-05 BMatP= 3.24D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03 - Coeff-Com: -0.105D-01 0.144D+00-0.397D+00-0.613D+00 0.595D+00 0.128D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.104D-01 0.143D+00-0.395D+00-0.610D+00 0.592D+00 0.128D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.78D-05 MaxDP=3.05D-03 DE=-5.74D-05 OVMax= 2.01D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711511174978 Delta-E= -0.000096550749 Rises=F Damp=F - DIIS: error= 2.85D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711511174978 IErMin= 7 ErrMin= 2.85D-04 - ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 2.50D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 - Coeff-Com: -0.952D-03-0.233D-01 0.228D+00 0.122D+00-0.869D+00-0.694D+00 - Coeff-Com: 0.224D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.949D-03-0.232D-01 0.227D+00 0.122D+00-0.866D+00-0.692D+00 - Coeff: 0.223D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.96D-05 MaxDP=4.15D-03 DE=-9.66D-05 OVMax= 2.79D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711593795373 Delta-E= -0.000082620395 Rises=F Damp=F - DIIS: error= 1.33D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711593795373 IErMin= 8 ErrMin= 1.33D-04 - ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-06 BMatP= 1.07D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 - Coeff-Com: 0.490D-02-0.759D-01 0.228D+00 0.346D+00-0.479D+00-0.690D+00 - Coeff-Com: 0.264D+00 0.140D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.490D-02-0.758D-01 0.228D+00 0.346D+00-0.478D+00-0.689D+00 - Coeff: 0.264D+00 0.140D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.46D-05 MaxDP=2.88D-03 DE=-8.26D-05 OVMax= 1.91D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711617795947 Delta-E= -0.000024000574 Rises=F Damp=F - DIIS: error= 3.99D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711617795947 IErMin= 9 ErrMin= 3.99D-05 - ErrMax= 3.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-07 BMatP= 3.32D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.155D-02-0.166D-01 0.119D-01 0.821D-01 0.392D-01-0.261D-01 - Coeff-Com: -0.427D+00 0.375D+00 0.960D+00 - Coeff: 0.155D-02-0.166D-01 0.119D-01 0.821D-01 0.392D-01-0.261D-01 - Coeff: -0.427D+00 0.375D+00 0.960D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.52D-05 MaxDP=8.07D-04 DE=-2.40D-05 OVMax= 5.30D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711619795081 Delta-E= -0.000001999134 Rises=F Damp=F - DIIS: error= 1.37D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711619795081 IErMin=10 ErrMin= 1.37D-05 - ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-08 BMatP= 6.63D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.669D-03 0.117D-01-0.415D-01-0.545D-01 0.105D+00 0.116D+00 - Coeff-Com: -0.102D+00-0.253D+00 0.182D+00 0.104D+01 - Coeff: -0.669D-03 0.117D-01-0.415D-01-0.545D-01 0.105D+00 0.116D+00 - Coeff: -0.102D+00-0.253D+00 0.182D+00 0.104D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.81D-06 MaxDP=2.51D-04 DE=-2.00D-06 OVMax= 1.66D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 11 Pass 1 IDiag 1: - E= -230.711646381479 Delta-E= -0.000026586397 Rises=F Damp=F - DIIS: error= 2.71D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711646381479 IErMin= 1 ErrMin= 2.71D-05 - ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-07 BMatP= 5.16D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.81D-06 MaxDP=2.51D-04 DE=-2.66D-05 OVMax= 7.10D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711646465246 Delta-E= -0.000000083767 Rises=F Damp=F - DIIS: error= 4.99D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711646465246 IErMin= 2 ErrMin= 4.99D-06 - ErrMax= 4.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 5.16D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.127D-01 0.101D+01 - Coeff: -0.127D-01 0.101D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.32D-07 MaxDP=1.24D-05 DE=-8.38D-08 OVMax= 5.18D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711646465007 Delta-E= 0.000000000239 Rises=F Damp=F - DIIS: error= 7.13D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -230.711646465246 IErMin= 2 ErrMin= 4.99D-06 - ErrMax= 7.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-08 BMatP= 1.67D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.365D-01 0.604D+00 0.433D+00 - Coeff: -0.365D-01 0.604D+00 0.433D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.76D-07 MaxDP=7.97D-06 DE= 2.39D-10 OVMax= 2.55D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711646469758 Delta-E= -0.000000004751 Rises=F Damp=F - DIIS: error= 8.88D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711646469758 IErMin= 4 ErrMin= 8.88D-07 - ErrMax= 8.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-10 BMatP= 1.67D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.617D-02 0.416D-01 0.795D-01 0.885D+00 - Coeff: -0.617D-02 0.416D-01 0.795D-01 0.885D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.96D-08 MaxDP=1.92D-06 DE=-4.75D-09 OVMax= 1.23D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711646470048 Delta-E= -0.000000000289 Rises=F Damp=F - DIIS: error= 5.78D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711646470048 IErMin= 5 ErrMin= 5.78D-07 - ErrMax= 5.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 4.90D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.540D-02-0.111D+00-0.778D-01 0.316D+00 0.868D+00 - Coeff: 0.540D-02-0.111D+00-0.778D-01 0.316D+00 0.868D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.13D-08 MaxDP=1.79D-06 DE=-2.89D-10 OVMax= 1.26D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711646470210 Delta-E= -0.000000000162 Rises=F Damp=F - DIIS: error= 4.08D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711646470210 IErMin= 6 ErrMin= 4.08D-07 - ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-11 BMatP= 1.96D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.129D-02-0.924D-02-0.271D-01-0.144D+00-0.306D-01 0.121D+01 - Coeff: 0.129D-02-0.924D-02-0.271D-01-0.144D+00-0.306D-01 0.121D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.46D-08 MaxDP=1.80D-06 DE=-1.62D-10 OVMax= 1.41D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711646470302 Delta-E= -0.000000000092 Rises=F Damp=F - DIIS: error= 3.57D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711646470302 IErMin= 7 ErrMin= 3.57D-07 - ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 4.20D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.116D-02 0.260D-01 0.139D-01-0.813D-01-0.221D+00 0.970D-01 - Coeff-Com: 0.117D+01 - Coeff: -0.116D-02 0.260D-01 0.139D-01-0.813D-01-0.221D+00 0.970D-01 - Coeff: 0.117D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.73D-08 MaxDP=1.82D-06 DE=-9.25D-11 OVMax= 1.28D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711646470364 Delta-E= -0.000000000062 Rises=F Damp=F - DIIS: error= 3.07D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711646470364 IErMin= 8 ErrMin= 3.07D-07 - ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.92D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.113D-03-0.119D-01 0.423D-02 0.123D+00 0.143D+00-0.681D+00 - Coeff-Com: -0.499D+00 0.192D+01 - Coeff: 0.113D-03-0.119D-01 0.423D-02 0.123D+00 0.143D+00-0.681D+00 - Coeff: -0.499D+00 0.192D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.22D-08 MaxDP=2.77D-06 DE=-6.18D-11 OVMax= 1.83D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711646470425 Delta-E= -0.000000000060 Rises=F Damp=F - DIIS: error= 2.11D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711646470425 IErMin= 9 ErrMin= 2.11D-07 - ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-12 BMatP= 1.17D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.109D-02-0.275D-01-0.100D-01 0.115D+00 0.241D+00-0.342D+00 - Coeff-Com: -0.113D+01 0.634D+00 0.152D+01 - Coeff: 0.109D-02-0.275D-01-0.100D-01 0.115D+00 0.241D+00-0.342D+00 - Coeff: -0.113D+01 0.634D+00 0.152D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.37D-08 MaxDP=3.53D-06 DE=-6.05D-11 OVMax= 2.24D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711646470473 Delta-E= -0.000000000049 Rises=F Damp=F - DIIS: error= 8.68D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711646470473 IErMin=10 ErrMin= 8.68D-08 - ErrMax= 8.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 6.04D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.378D-05 0.344D-02-0.387D-03-0.509D-01-0.527D-01 0.281D+00 - Coeff-Com: 0.203D+00-0.868D+00 0.790D-01 0.141D+01 - Coeff: 0.378D-05 0.344D-02-0.387D-03-0.509D-01-0.527D-01 0.281D+00 - Coeff: 0.203D+00-0.868D+00 0.790D-01 0.141D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.60D-08 MaxDP=2.01D-06 DE=-4.87D-11 OVMax= 1.26D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711646470478 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 2.47D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711646470478 IErMin=11 ErrMin= 2.47D-08 - ErrMax= 2.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 1.39D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.157D-03 0.410D-02 0.274D-02-0.199D-01-0.345D-01 0.549D-01 - Coeff-Com: 0.176D+00-0.116D+00-0.213D+00-0.204D-01 0.117D+01 - Coeff: -0.157D-03 0.410D-02 0.274D-02-0.199D-01-0.345D-01 0.549D-01 - Coeff: 0.176D+00-0.116D+00-0.213D+00-0.204D-01 0.117D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.07D-09 MaxDP=3.91D-07 DE=-5.00D-12 OVMax= 2.43D-06 - - SCF Done: E(UM062X) = -230.711646470 A.U. after 21 cycles - NFock= 21 Conv=0.71D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294934179399D+02 PE=-7.810073285743D+02 EE= 2.008672794793D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 14:09:48 2019, MaxMem= 671088640 cpu: 688.0 elap: 50.7 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 7.07D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711624 working-precision words and 3248 shell-pairs - IPart= 0 NShTot= 3248 NBatch= 61 AvBLen= 53.2 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462129 working-precision words and 3375 shell-pairs - PRISM was handed 33462129 working-precision words and 3375 shell-pairs - PRISM was handed 33462129 working-precision words and 3375 shell-pairs - PRISM was handed 33462129 working-precision words and 3375 shell-pairs - PRISM was handed 33462129 working-precision words and 3375 shell-pairs - PRISM was handed 33462129 working-precision words and 3375 shell-pairs - PRISM was handed 33462129 working-precision words and 3375 shell-pairs - PRISM was handed 33462129 working-precision words and 3375 shell-pairs - PRISM was handed 33462129 working-precision words and 3375 shell-pairs - PRISM was handed 33462129 working-precision words and 3375 shell-pairs - PRISM was handed 33462129 working-precision words and 3375 shell-pairs - PRISM was handed 33462129 working-precision words and 3375 shell-pairs - PRISM was handed 33462129 working-precision words and 3375 shell-pairs - PRISM was handed 33462129 working-precision words and 3375 shell-pairs - PRISM was handed 33462129 working-precision words and 3375 shell-pairs - PRISM was handed 33462129 working-precision words and 3375 shell-pairs - PRISM was handed 33462129 working-precision words and 3375 shell-pairs - PRISM was handed 33462129 working-precision words and 3375 shell-pairs - PRISM was handed 33462129 working-precision words and 3375 shell-pairs - PRISM was handed 33462129 working-precision words and 3375 shell-pairs - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 1 NShTot= 202 NBatch= 56 AvBLen= 3.6 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 15 NShTot= 153 NBatch= 23 AvBLen= 6.7 - IPart= 10 NShTot= 163 NBatch= 26 AvBLen= 6.3 - IPart= 5 NShTot= 179 NBatch= 35 AvBLen= 5.1 - IPart= 2 NShTot= 194 NBatch= 49 AvBLen= 4.0 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 0 NShTot= 206 NBatch= 60 AvBLen= 3.4 - IPart= 3 NShTot= 190 NBatch= 46 AvBLen= 4.1 - IPart= 11 NShTot= 161 NBatch= 26 AvBLen= 6.2 - IPart= 12 NShTot= 158 NBatch= 25 AvBLen= 6.3 - IPart= 4 NShTot= 181 NBatch= 37 AvBLen= 4.9 - IPart= 6 NShTot= 173 NBatch= 31 AvBLen= 5.6 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 14 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 13 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 19 NShTot= 149 NBatch= 21 AvBLen= 7.1 - IPart= 7 NShTot= 170 NBatch= 28 AvBLen= 6.1 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476615 working-precision words and 3097 shell-pairs - PRISM was handed 33476615 working-precision words and 3097 shell-pairs - PRISM was handed 33476615 working-precision words and 3097 shell-pairs - PRISM was handed 33476615 working-precision words and 3097 shell-pairs - PRISM was handed 33476615 working-precision words and 3097 shell-pairs - PRISM was handed 33476615 working-precision words and 3097 shell-pairs - PRISM was handed 33476615 working-precision words and 3097 shell-pairs - PRISM was handed 33476615 working-precision words and 3097 shell-pairs - PRISM was handed 33476615 working-precision words and 3097 shell-pairs - PRISM was handed 33476615 working-precision words and 3097 shell-pairs - PRISM was handed 33476615 working-precision words and 3097 shell-pairs - PRISM was handed 33476615 working-precision words and 3097 shell-pairs - PRISM was handed 33476615 working-precision words and 3097 shell-pairs - PRISM was handed 33476615 working-precision words and 3097 shell-pairs - PRISM was handed 33476615 working-precision words and 3097 shell-pairs - PRISM was handed 33476615 working-precision words and 3097 shell-pairs - PRISM was handed 33476615 working-precision words and 3097 shell-pairs - PRISM was handed 33476615 working-precision words and 3097 shell-pairs - PRISM was handed 33476615 working-precision words and 3097 shell-pairs - PRISM was handed 33476615 working-precision words and 3097 shell-pairs - IPart= 18 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 1 NShTot= 2013 NBatch= 183 AvBLen= 11.0 - IPart= 8 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 4 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 3 NShTot= 1925 NBatch= 175 AvBLen= 11.0 - IPart= 6 NShTot= 1771 NBatch= 161 AvBLen= 11.0 - IPart= 12 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 11 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 16 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 9 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 5 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 15 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 2 NShTot= 1958 NBatch= 178 AvBLen= 11.0 - IPart= 10 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 7 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 17 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 0 NShTot= 2090 NBatch= 190 AvBLen= 11.0 - IPart= 13 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 14 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.558267071338D-01 Y= -2.298403865922D-01 Z= 5.233363922034D-01 - I= 1 X= -1.525318397713D+00 Y= -8.952032483097D+00 Z= 3.413244478266D+00 - I= 2 X= -1.427149870413D+00 Y= 9.571446250244D+00 Z= -5.826235211269D+00 - I= 3 X= 2.490324961569D+00 Y= 2.221557452764D+00 Z= 8.243854248325D-01 - I= 4 X= 2.448144219891D+00 Y= -2.386952924330D+00 Z= -6.086285892222D-01 - I= 5 X= 2.758397310959D+00 Y= 1.177069854052D+00 Z= 4.471128408490D-01 - I= 6 X= -1.011704086235D+00 Y= 7.634123823107D-01 Z= 2.537515077434D+00 - I= 7 X= -8.668900481926D-01 Y= 2.058057988761D+00 Z= -1.776790753463D+00 - I= 8 X= 1.276645702949D+00 Y= -2.028857843364D+00 Z= 1.729108356380D+00 - I= 9 X= 1.571922665169D+00 Y= -7.365085858256D-01 Z= -2.400843278129D+00 - I= 10 X= -3.472392926863D+00 Y= -4.119873217684D-01 Z= 2.270485171099D+00 - I= 11 X= -2.241979531120D+00 Y= -1.275204769746D+00 Z= -6.093535167764D-01 - Leave Link 701 at Thu May 23 14:09:48 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:09:48 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670733871 working-precision words and 3253 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5292631 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472213 working-precision words and 3253 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472213 working-precision words and 3253 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472213 working-precision words and 3253 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472213 working-precision words and 3253 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472213 working-precision words and 3253 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472213 working-precision words and 3253 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472213 working-precision words and 3253 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472213 working-precision words and 3253 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472213 working-precision words and 3253 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472213 working-precision words and 3253 shell-pairs - PrismC was handed 33472213 working-precision words and 3253 shell-pairs - PrismC was handed 33472213 working-precision words and 3253 shell-pairs - PrismC was handed 33472213 working-precision words and 3253 shell-pairs - PrismC was handed 33472213 working-precision words and 3253 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472213 working-precision words and 3253 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472213 working-precision words and 3253 shell-pairs - PrismC was handed 33472213 working-precision words and 3253 shell-pairs - PrismC was handed 33472213 working-precision words and 3253 shell-pairs - PrismC was handed 33472213 working-precision words and 3253 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472213 working-precision words and 3253 shell-pairs - IPart= 3 NShTot= 239624 NShNF= 239624 NShFF= 0 MinMC= 7 - NShCPU= 239624 NBCPU= 4834 AvBCPU= 49.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 232137 NShNF= 232137 NShFF= 0 MinMC= 7 - NShCPU= 232137 NBCPU= 5010 AvBCPU= 46.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 208213 NShNF= 208213 NShFF= 0 MinMC= 7 - NShCPU= 208213 NBCPU= 4784 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 210085 NShNF= 210085 NShFF= 0 MinMC= 7 - NShCPU= 210085 NBCPU= 5036 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 295878 NShNF= 295878 NShFF= 0 MinMC= 7 - NShCPU= 295878 NBCPU= 6805 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 206156 NShNF= 206156 NShFF= 0 MinMC= 7 - NShCPU= 206156 NBCPU= 4543 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 186594 NShNF= 186594 NShFF= 0 MinMC= 7 - NShCPU= 186594 NBCPU= 4489 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 154803 NShNF= 154803 NShFF= 0 MinMC= 7 - NShCPU= 154803 NBCPU= 3949 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 191651 NShNF= 191651 NShFF= 0 MinMC= 7 - NShCPU= 191651 NBCPU= 4310 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 220851 NShNF= 220851 NShFF= 0 MinMC= 7 - NShCPU= 220851 NBCPU= 5031 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 310985 NShNF= 310985 NShFF= 0 MinMC= 7 - NShCPU= 310985 NBCPU= 7059 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 157155 NShNF= 157155 NShFF= 0 MinMC= 7 - NShCPU= 157155 NBCPU= 3617 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 209260 NShNF= 209260 NShFF= 0 MinMC= 7 - NShCPU= 209260 NBCPU= 4488 AvBCPU= 46.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 176205 NShNF= 176205 NShFF= 0 MinMC= 7 - NShCPU= 176205 NBCPU= 4007 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 196516 NShNF= 196516 NShFF= 0 MinMC= 7 - NShCPU= 196516 NBCPU= 4984 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 164380 NShNF= 164380 NShFF= 0 MinMC= 7 - NShCPU= 164380 NBCPU= 4164 AvBCPU= 39.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 232409 NShNF= 232409 NShFF= 0 MinMC= 7 - NShCPU= 232409 NBCPU= 4675 AvBCPU= 49.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 200164 NShNF= 200164 NShFF= 0 MinMC= 7 - NShCPU= 200164 NBCPU= 4800 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 160917 NShNF= 160917 NShFF= 0 MinMC= 7 - NShCPU= 160917 NBCPU= 4182 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 195177 NShNF= 195177 NShFF= 0 MinMC= 7 - NShCPU= 195177 NBCPU= 6044 AvBCPU= 32.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5700609 LenVP= 33472214 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 1 14151 of 15270 points in 13 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10431 of 11666 points in 10 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 8604 of 9222 points in 8 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 8881 of 9910 points in 9 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10089 of 10732 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11654 of 13570 points in 14 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9246 of 10724 points in 10 batches and 41 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 16199 of 17946 points in 17 batches and 105 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11379 of 12720 points in 12 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 9924 of 10402 points in 9 batches and 40 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 11963 of 13366 points in 12 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 12235 of 13604 points in 14 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 8767 of 9222 points in 8 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 9620 of 10058 points in 10 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 11861 of 13114 points in 13 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 9297 of 10086 points in 11 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 12311 of 13598 points in 13 batches and 87 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 15866 of 17558 points in 15 batches and 110 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10694 of 11300 points in 10 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 12199 of 13590 points in 12 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.558267071338D-01 Y= -2.298403865922D-01 Z= 5.233363922034D-01 - I= 1 X= -3.096101856924D-03 Y= 2.395501352444D-03 Z= 8.999412667774D-04 - I= 2 X= 2.244580644428D-03 Y= 1.229353399797D-03 Z= -2.275456090953D-03 - I= 3 X= -4.631620412940D-04 Y= 3.332800997775D-04 Z= -2.527464756819D-05 - I= 4 X= 4.764934370898D-04 Y= -1.459443012208D-03 Z= -4.705855329235D-05 - I= 5 X= -8.371291157250D-05 Y= 8.349587517409D-05 Z= -1.522795371804D-04 - I= 6 X= 2.359427786640D-04 Y= 7.271933989383D-05 Z= -1.658813029883D-04 - I= 7 X= -9.644424919231D-05 Y= 1.974685254647D-05 Z= -5.552117787522D-06 - I= 8 X= -1.380369978268D-04 Y= -4.801098322917D-04 Z= -3.638391695986D-04 - I= 9 X= 3.273421908319D-04 Y= 1.217327694840D-04 Z= 2.683233024148D-04 - I= 10 X= 5.413476240315D-04 Y= -3.643842419095D-03 Z= 1.214983917616D-03 - I= 11 X= 5.175138173152D-05 Y= 1.327565574462D-03 Z= 6.520929325335D-04 - Leave Link 703 at Thu May 23 14:09:52 2019, MaxMem= 671088640 cpu: 86.8 elap: 4.4 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.55826707D-01-2.29840387D-01 5.23336392D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.003096102 0.002395501 0.000899941 - 2 8 0.002244581 0.001229353 -0.002275456 - 3 6 -0.000463162 0.000333280 -0.000025275 - 4 6 0.000476493 -0.001459443 -0.000047059 - 5 1 -0.000083713 0.000083496 -0.000152280 - 6 1 0.000235943 0.000072719 -0.000165881 - 7 1 -0.000096444 0.000019747 -0.000005552 - 8 1 -0.000138037 -0.000480110 -0.000363839 - 9 1 0.000327342 0.000121733 0.000268323 - 10 1 0.000541348 -0.003643842 0.001214984 - 11 1 0.000051751 0.001327566 0.000652093 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003643842 RMS 0.001212251 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.002374468 -0.001082656 0.003053511 - 2 8 0.002253390 -0.002349426 -0.001062818 - 3 6 -0.000375220 -0.000268546 0.000336640 - 4 6 0.000124635 0.000931865 -0.001214631 - 5 1 -0.000075708 -0.000176583 -0.000015978 - 6 1 0.000230521 -0.000154762 -0.000106689 - 7 1 -0.000089491 -0.000024498 0.000033369 - 8 1 -0.000275921 0.000016127 -0.000552762 - 9 1 0.000369117 0.000154083 0.000184338 - 10 1 -0.000198311 0.003296507 -0.002034834 - 11 1 0.000411455 -0.000342111 0.001379855 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003296507 RMS 0.001212251 - Final forces over variables, Energy=-2.30711646D+02: - 3.47730270D-03-2.57734943D-04-4.51960151D-04-1.34968888D-04 - -1.80701162D-04 4.36403968D-04 2.05490320D-04-3.42044356D-04 - 4.33927846D-06-8.73881347D-04 1.01500974D-02-5.99401737D-03 - -4.33368098D-03 5.61456936D-04-2.50324565D-04-3.72104580D-04 - -1.44524516D-04-1.37677052D-04 3.42302999D-04 9.93159791D-04 - 3.47096617D-04-3.50862831D-03-3.01090058D-04 1.17563417D-03 - 1.45435385D-03-1.54973527D-03 8.90363727D-05 2.02876841D-04 - -3.10407982D-04 3.31862740D-05-4.77799761D-04-1.55033469D-04 - 6.86949785D-06-5.04116537D-04-1.81350245D-04-1.16718774D-05 - -5.22657912D-04-1.99891620D-04-5.87334047D-05-2.13759570D-04 - 7.39362406D-04 - Leave Link 716 at Thu May 23 14:09:53 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.003789095 RMS 0.000938831 - Search for a saddle point. - Step number 39 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 38 39 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00994 -0.00046 0.00196 0.00284 0.00498 - Eigenvalues --- 0.01594 0.03377 0.03638 0.04514 0.04559 - Eigenvalues --- 0.04863 0.09039 0.11518 0.11911 0.12076 - Eigenvalues --- 0.13270 0.16170 0.17246 0.29847 0.33726 - Eigenvalues --- 0.33922 0.34297 0.34903 0.35158 0.36635 - Eigenvalues --- 0.48578 0.52721 - Eigenvectors required to have negative eigenvalues: - D3 D2 A3 A2 A16 - 1 -0.64582 -0.51541 -0.43481 0.26125 0.15794 - R3 D1 A1 A12 D4 - 1 0.10421 -0.09838 0.08661 0.03758 -0.02830 - Eigenvalue 2 is -4.64D-04 should be greater than 0.000000 Eigenvector: - D1 D2 D3 D13 D14 - 1 0.72246 -0.37337 0.30895 0.21119 0.20981 - D15 A16 A3 D4 D6 - 1 0.20877 0.13611 -0.10330 -0.09427 -0.09323 - RFO step: Lambda0=1.263481244D-04 Lambda=-8.36698558D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.06325022 RMS(Int)= 0.06276943 - Iteration 2 RMS(Cart)= 0.05618769 RMS(Int)= 0.01932833 - Iteration 3 RMS(Cart)= 0.01734733 RMS(Int)= 0.00728260 - Iteration 4 RMS(Cart)= 0.00074087 RMS(Int)= 0.00725764 - Iteration 5 RMS(Cart)= 0.00000839 RMS(Int)= 0.00725763 - Iteration 6 RMS(Cart)= 0.00000031 RMS(Int)= 0.00725763 - ITry= 1 IFail=0 DXMaxC= 2.22D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47367 -0.00249 0.00000 -0.00041 -0.00041 2.47326 - R2 1.83758 0.00015 0.00000 -0.00034 -0.00034 1.83724 - R3 4.85194 -0.00025 0.00000 0.03476 0.03476 4.88670 - R4 2.88094 -0.00037 0.00000 -0.00227 -0.00227 2.87867 - R5 2.05957 0.00007 0.00000 0.00034 0.00034 2.05992 - R6 2.05949 0.00025 0.00000 0.00057 0.00057 2.06005 - R7 2.05844 -0.00006 0.00000 -0.00071 -0.00071 2.05773 - R8 2.05947 0.00001 0.00000 0.00049 0.00049 2.05996 - R9 2.05895 0.00008 0.00000 0.00090 0.00090 2.05985 - R10 2.05612 0.00020 0.00000 0.00320 0.00320 2.05931 - A1 1.87529 -0.00379 0.00000 -0.06954 -0.09948 1.77581 - A2 1.50320 0.00192 0.00000 0.02422 -0.00780 1.49540 - A3 2.82009 0.00232 0.00000 -0.09250 -0.10293 2.71716 - A4 1.94838 -0.00006 0.00000 -0.00662 -0.00662 1.94176 - A5 1.93931 -0.00018 0.00000 0.00053 0.00052 1.93983 - A6 1.93340 0.00006 0.00000 0.00497 0.00497 1.93837 - A7 1.88087 0.00009 0.00000 -0.00088 -0.00089 1.87998 - A8 1.88546 0.00005 0.00000 0.00204 0.00205 1.88751 - A9 1.87355 0.00006 0.00000 0.00010 0.00009 1.87364 - A10 1.95151 -0.00096 0.00000 -0.01395 -0.01393 1.93758 - A11 1.93916 0.00026 0.00000 0.00104 0.00101 1.94017 - A12 1.91941 0.00087 0.00000 0.02586 0.02587 1.94528 - A13 1.87827 0.00031 0.00000 0.00122 0.00117 1.87944 - A14 1.88527 0.00004 0.00000 -0.00438 -0.00431 1.88096 - A15 1.88808 -0.00054 0.00000 -0.01049 -0.01057 1.87751 - A16 2.49703 -0.00173 0.00000 0.06365 0.06365 2.56068 - D1 -2.37390 0.00022 0.00000 0.53747 0.52626 -1.84764 - D2 1.15431 -0.00060 0.00000 -0.36069 -0.35931 0.79500 - D3 -1.26107 0.00055 0.00000 0.15181 0.15042 -1.11064 - D4 1.07658 -0.00015 0.00000 -0.09593 -0.09589 0.98070 - D5 -1.02234 -0.00007 0.00000 -0.08870 -0.08868 -1.11101 - D6 -3.11225 -0.00013 0.00000 -0.09314 -0.09319 3.07775 - D7 -1.02363 -0.00009 0.00000 -0.09067 -0.09064 -1.11426 - D8 -3.12255 -0.00001 0.00000 -0.08344 -0.08343 3.07721 - D9 1.07073 -0.00007 0.00000 -0.08789 -0.08794 0.98279 - D10 -3.10460 -0.00008 0.00000 -0.09439 -0.09437 3.08422 - D11 1.07967 -0.00000 0.00000 -0.08717 -0.08716 0.99251 - D12 -1.01024 -0.00007 0.00000 -0.09161 -0.09167 -1.10191 - D13 -0.40321 0.00047 0.00000 0.13809 0.13804 -0.26517 - D14 1.73088 -0.00014 0.00000 0.13405 0.13405 1.86493 - D15 -2.52392 -0.00003 0.00000 0.12768 0.12773 -2.39619 - Item Value Threshold Converged? - Maximum Force 0.003789 0.000450 NO - RMS Force 0.000939 0.000300 NO - Maximum Displacement 0.221509 0.001800 NO - RMS Displacement 0.079170 0.001200 NO - Predicted change in Energy=-3.718921D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:09:53 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.807179 -0.329829 -0.192080 - 2 8 0 1.298941 0.723517 -0.779532 - 3 6 0 -1.985441 0.157919 -0.350084 - 4 6 0 -1.541001 -0.448388 0.974826 - 5 1 0 -3.070569 0.134691 -0.451052 - 6 1 0 -1.562056 -0.387372 -1.193763 - 7 1 0 -1.658951 1.193186 -0.435746 - 8 1 0 -1.917231 -1.465534 1.085028 - 9 1 0 -1.910956 0.134686 1.818221 - 10 1 0 2.488076 -0.603006 -0.830025 - 11 1 0 -0.454610 -0.485441 1.051754 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308795 0.000000 - 3 C 3.827118 3.360282 0.000000 - 4 C 3.547681 3.537853 1.523326 0.000000 - 5 H 4.906656 4.421225 1.090063 2.170872 0.000000 - 6 H 3.515455 3.096929 1.090134 2.169550 1.760620 - 7 H 3.793811 3.014615 1.088904 2.167577 1.764458 - 8 H 4.097813 4.314197 2.167902 1.090082 2.500090 - 9 H 4.252248 4.171149 2.169709 1.090027 2.548392 - 10 H 0.972224 1.782205 4.563081 4.417562 5.620174 - 11 H 2.585930 2.808938 2.173133 1.089741 3.079972 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.755603 0.000000 - 8 H 2.545874 3.073801 0.000000 - 9 H 3.076739 2.502857 1.760204 0.000000 - 10 H 4.072146 4.536473 4.880381 5.187377 0.000000 - 11 H 2.505674 2.545758 1.760951 1.758685 3.494899 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 9.02D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.883623 -0.527851 0.166846 - 2 8 0 -1.586017 0.660891 -0.292791 - 3 6 0 1.740456 0.702060 0.180890 - 4 6 0 1.640931 -0.782077 -0.147676 - 5 1 0 2.775178 1.001131 0.348649 - 6 1 0 1.175066 0.944337 1.080905 - 7 1 0 1.338734 1.309802 -0.628419 - 8 1 0 2.095368 -1.387449 0.636728 - 9 1 0 2.151902 -1.013346 -1.082332 - 10 1 0 -2.670861 -0.340344 0.705657 - 11 1 0 0.603417 -1.098348 -0.252909 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9798955 2.5436499 2.2455229 - Leave Link 202 at Thu May 23 14:09:53 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.6832196332 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:09:53 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.18D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:09:53 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:09:53 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999938 0.007849 0.001433 0.007773 Ang= 1.28 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.651852271369 - Leave Link 401 at Thu May 23 14:09:54 2019, MaxMem= 671088640 cpu: 13.5 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.683577307513 - DIIS: error= 1.15D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.683577307513 IErMin= 1 ErrMin= 1.15D-02 - ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-02 BMatP= 5.72D-02 - IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.45D-03 MaxDP=3.24D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.545124569008 Delta-E= 0.138452738505 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.76D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.683577307513 IErMin= 1 ErrMin= 1.15D-02 - ErrMax= 4.76D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.72D-01 BMatP= 5.72D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.936D+00 0.637D-01 - Coeff: 0.936D+00 0.637D-01 - Gap= 0.478 Goal= None Shift= 0.000 - Gap= 0.284 Goal= None Shift= 0.000 - RMSDP=5.46D-04 MaxDP=1.44D-02 DE= 1.38D-01 OVMax= 1.33D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.708084596892 Delta-E= -0.162960027884 Rises=F Damp=F - DIIS: error= 2.81D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.708084596892 IErMin= 3 ErrMin= 2.81D-03 - ErrMax= 2.81D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.10D-03 BMatP= 5.72D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.167D+00 0.547D-01 0.111D+01 - Coeff: -0.167D+00 0.547D-01 0.111D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.93D-04 MaxDP=6.01D-03 DE=-1.63D-01 OVMax= 3.24D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.710640678002 Delta-E= -0.002556081110 Rises=F Damp=F - DIIS: error= 8.54D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.710640678002 IErMin= 4 ErrMin= 8.54D-04 - ErrMax= 8.54D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.13D-04 BMatP= 5.10D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.301D-01-0.415D-02 0.818D-01 0.952D+00 - Coeff: -0.301D-01-0.415D-02 0.818D-01 0.952D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.91D-05 MaxDP=1.70D-03 DE=-2.56D-03 OVMax= 9.36D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.710826205330 Delta-E= -0.000185527328 Rises=F Damp=F - DIIS: error= 5.74D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.710826205330 IErMin= 5 ErrMin= 5.74D-04 - ErrMax= 5.74D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-04 BMatP= 3.13D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.265D-02-0.516D-02-0.772D-01 0.356D+00 0.724D+00 - Coeff: 0.265D-02-0.516D-02-0.772D-01 0.356D+00 0.724D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.93D-05 MaxDP=1.13D-03 DE=-1.86D-04 OVMax= 7.41D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.710896081563 Delta-E= -0.000069876233 Rises=F Damp=F - DIIS: error= 3.58D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.710896081563 IErMin= 6 ErrMin= 3.58D-04 - ErrMax= 3.58D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.51D-05 BMatP= 1.33D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.958D-02-0.100D-02-0.639D-01-0.830D-01 0.392D+00 0.746D+00 - Coeff: 0.958D-02-0.100D-02-0.639D-01-0.830D-01 0.392D+00 0.746D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.58D-05 MaxDP=1.15D-03 DE=-6.99D-05 OVMax= 7.78D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.710945735182 Delta-E= -0.000049653619 Rises=F Damp=F - DIIS: error= 2.65D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.710945735182 IErMin= 7 ErrMin= 2.65D-04 - ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.64D-05 BMatP= 5.51D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.109D-02 0.141D-02 0.133D-01-0.121D+00-0.185D+00 0.132D+00 - Coeff-Com: 0.116D+01 - Coeff: 0.109D-02 0.141D-02 0.133D-01-0.121D+00-0.185D+00 0.132D+00 - Coeff: 0.116D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.06D-05 MaxDP=1.50D-03 DE=-4.97D-05 OVMax= 1.03D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.710988087613 Delta-E= -0.000042352431 Rises=F Damp=F - DIIS: error= 2.33D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.710988087613 IErMin= 8 ErrMin= 2.33D-04 - ErrMax= 2.33D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.54D-06 BMatP= 1.64D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.307D-02-0.296D-04 0.226D-01 0.394D-01-0.163D+00-0.278D+00 - Coeff-Com: 0.544D-01 0.133D+01 - Coeff: -0.307D-02-0.296D-04 0.226D-01 0.394D-01-0.163D+00-0.278D+00 - Coeff: 0.544D-01 0.133D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=3.15D-05 MaxDP=1.66D-03 DE=-4.24D-05 OVMax= 1.10D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711021896141 Delta-E= -0.000033808529 Rises=F Damp=F - DIIS: error= 1.80D-04 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711021896141 IErMin= 9 ErrMin= 1.80D-04 - ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.13D-06 BMatP= 8.54D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.104D-02-0.860D-03-0.110D-01 0.936D-01 0.150D+00-0.116D+00 - Coeff-Com: -0.802D+00-0.696D-01 0.176D+01 - Coeff: -0.104D-02-0.860D-03-0.110D-01 0.936D-01 0.150D+00-0.116D+00 - Coeff: -0.802D+00-0.696D-01 0.176D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=4.28D-05 MaxDP=2.42D-03 DE=-3.38D-05 OVMax= 1.51D-02 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711054063957 Delta-E= -0.000032167816 Rises=F Damp=F - DIIS: error= 1.12D-04 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711054063957 IErMin=10 ErrMin= 1.12D-04 - ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D-06 BMatP= 5.13D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.232D-02-0.818D-05-0.184D-01-0.336D-01 0.126D+00 0.209D+00 - Coeff-Com: 0.118D-01-0.101D+01-0.355D+00 0.206D+01 - Coeff: 0.232D-02-0.818D-05-0.184D-01-0.336D-01 0.126D+00 0.209D+00 - Coeff: 0.118D-01-0.101D+01-0.355D+00 0.206D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=5.39D-05 MaxDP=3.11D-03 DE=-3.22D-05 OVMax= 1.90D-02 - - Cycle 11 Pass 0 IDiag 1: - E= -230.711071117030 Delta-E= -0.000017053073 Rises=F Damp=F - DIIS: error= 1.95D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711071117030 IErMin=11 ErrMin= 1.95D-05 - ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.13D-08 BMatP= 1.87D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.248D-03 0.173D-03 0.327D-02-0.616D-02-0.254D-01-0.874D-03 - Coeff-Com: 0.615D-01 0.893D-01-0.147D+00-0.120D+00 0.115D+01 - Coeff: -0.248D-03 0.173D-03 0.327D-02-0.616D-02-0.254D-01-0.874D-03 - Coeff: 0.615D-01 0.893D-01-0.147D+00-0.120D+00 0.115D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=5.67D-06 MaxDP=3.25D-04 DE=-1.71D-05 OVMax= 1.98D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 12 Pass 1 IDiag 1: - E= -230.711081111929 Delta-E= -0.000009994899 Rises=F Damp=F - DIIS: error= 3.66D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711081111929 IErMin= 1 ErrMin= 3.66D-05 - ErrMax= 3.66D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.36D-07 BMatP= 8.36D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=5.67D-06 MaxDP=3.25D-04 DE=-9.99D-06 OVMax= 1.73D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711081284227 Delta-E= -0.000000172298 Rises=F Damp=F - DIIS: error= 8.55D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711081284227 IErMin= 2 ErrMin= 8.55D-06 - ErrMax= 8.55D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.90D-08 BMatP= 8.36D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.385D-01 0.104D+01 - Coeff: -0.385D-01 0.104D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.13D-06 MaxDP=5.05D-05 DE=-1.72D-07 OVMax= 8.43D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711081289198 Delta-E= -0.000000004970 Rises=F Damp=F - DIIS: error= 8.87D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711081289198 IErMin= 2 ErrMin= 8.55D-06 - ErrMax= 8.87D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.59D-08 BMatP= 2.90D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.528D-01 0.614D+00 0.439D+00 - Coeff: -0.528D-01 0.614D+00 0.439D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=2.51D-07 MaxDP=9.58D-06 DE=-4.97D-09 OVMax= 2.48D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711081296999 Delta-E= -0.000000007802 Rises=F Damp=F - DIIS: error= 3.10D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711081296999 IErMin= 4 ErrMin= 3.10D-06 - ErrMax= 3.10D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-09 BMatP= 2.90D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.166D-02-0.824D-01 0.168D-01 0.107D+01 - Coeff: -0.166D-02-0.824D-01 0.168D-01 0.107D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=2.05D-07 MaxDP=9.10D-06 DE=-7.80D-09 OVMax= 4.05D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711081298556 Delta-E= -0.000000001557 Rises=F Damp=F - DIIS: error= 1.39D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711081298556 IErMin= 5 ErrMin= 1.39D-06 - ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.76D-10 BMatP= 1.39D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.767D-02-0.131D+00-0.929D-01 0.464D+00 0.752D+00 - Coeff: 0.767D-02-0.131D+00-0.929D-01 0.464D+00 0.752D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.06D-07 MaxDP=5.45D-06 DE=-1.56D-09 OVMax= 3.06D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711081299375 Delta-E= -0.000000000818 Rises=F Damp=F - DIIS: error= 1.21D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711081299375 IErMin= 6 ErrMin= 1.21D-06 - ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.85D-10 BMatP= 8.76D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.153D-02 0.604D-01-0.172D-01-0.409D+00-0.221D+00 0.159D+01 - Coeff: -0.153D-02 0.604D-01-0.172D-01-0.409D+00-0.221D+00 0.159D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.61D-07 MaxDP=9.15D-06 DE=-8.18D-10 OVMax= 5.44D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711081300320 Delta-E= -0.000000000946 Rises=F Damp=F - DIIS: error= 9.07D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711081300320 IErMin= 7 ErrMin= 9.07D-07 - ErrMax= 9.07D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-10 BMatP= 2.85D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.317D-02 0.519D-01 0.406D-01-0.144D+00-0.304D+00-0.212D+00 - Coeff-Com: 0.157D+01 - Coeff: -0.317D-02 0.519D-01 0.406D-01-0.144D+00-0.304D+00-0.212D+00 - Coeff: 0.157D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.67D-07 MaxDP=9.11D-06 DE=-9.46D-10 OVMax= 5.79D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711081301003 Delta-E= -0.000000000683 Rises=F Damp=F - DIIS: error= 6.39D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711081301003 IErMin= 8 ErrMin= 6.39D-07 - ErrMax= 6.39D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.73D-11 BMatP= 1.33D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.174D-02-0.511D-01 0.760D-02 0.254D+00 0.254D+00-0.840D+00 - Coeff-Com: -0.626D+00 0.200D+01 - Coeff: 0.174D-02-0.511D-01 0.760D-02 0.254D+00 0.254D+00-0.840D+00 - Coeff: -0.626D+00 0.200D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.90D-07 MaxDP=1.06D-05 DE=-6.83D-10 OVMax= 6.68D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711081301484 Delta-E= -0.000000000481 Rises=F Damp=F - DIIS: error= 3.36D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711081301484 IErMin= 9 ErrMin= 3.36D-07 - ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.44D-11 BMatP= 6.73D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.107D-02-0.973D-02-0.107D-01-0.391D-01 0.944D-01 0.375D+00 - Coeff-Com: -0.622D+00-0.590D+00 0.180D+01 - Coeff: 0.107D-02-0.973D-02-0.107D-01-0.391D-01 0.944D-01 0.375D+00 - Coeff: -0.622D+00-0.590D+00 0.180D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.35D-07 MaxDP=7.86D-06 DE=-4.81D-10 OVMax= 4.75D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711081301635 Delta-E= -0.000000000151 Rises=F Damp=F - DIIS: error= 1.01D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711081301635 IErMin=10 ErrMin= 1.01D-07 - ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.34D-12 BMatP= 2.44D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.438D-03 0.144D-01 0.146D-02-0.884D-01-0.596D-01 0.290D+00 - Coeff-Com: 0.118D+00-0.645D+00 0.202D+00 0.117D+01 - Coeff: -0.438D-03 0.144D-01 0.146D-02-0.884D-01-0.596D-01 0.290D+00 - Coeff: 0.118D+00-0.645D+00 0.202D+00 0.117D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=4.21D-08 MaxDP=2.49D-06 DE=-1.51D-10 OVMax= 1.46D-05 - - Cycle 22 Pass 1 IDiag 1: - E= -230.711081301652 Delta-E= -0.000000000017 Rises=F Damp=F - DIIS: error= 2.89D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711081301652 IErMin=11 ErrMin= 2.89D-08 - ErrMax= 2.89D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.89D-13 BMatP= 4.34D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.243D-03 0.510D-02 0.254D-02-0.206D-01-0.271D-01 0.297D-01 - Coeff-Com: 0.106D+00-0.896D-01-0.173D+00 0.304D+00 0.863D+00 - Coeff: -0.243D-03 0.510D-02 0.254D-02-0.206D-01-0.271D-01 0.297D-01 - Coeff: 0.106D+00-0.896D-01-0.173D+00 0.304D+00 0.863D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=6.42D-09 MaxDP=4.09D-07 DE=-1.70D-11 OVMax= 2.13D-06 - - SCF Done: E(UM062X) = -230.711081302 A.U. after 22 cycles - NFock= 22 Conv=0.64D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295109662189D+02 PE=-7.805039953679D+02 EE= 2.005987282142D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 14:10:39 2019, MaxMem= 671088640 cpu: 574.6 elap: 45.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.42D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711854 working-precision words and 3244 shell-pairs - IPart= 0 NShTot= 3244 NBatch= 62 AvBLen= 52.3 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462422 working-precision words and 3371 shell-pairs - PRISM was handed 33462422 working-precision words and 3371 shell-pairs - PRISM was handed 33462422 working-precision words and 3371 shell-pairs - PRISM was handed 33462422 working-precision words and 3371 shell-pairs - PRISM was handed 33462422 working-precision words and 3371 shell-pairs - PRISM was handed 33462422 working-precision words and 3371 shell-pairs - PRISM was handed 33462422 working-precision words and 3371 shell-pairs - PRISM was handed 33462422 working-precision words and 3371 shell-pairs - PRISM was handed 33462422 working-precision words and 3371 shell-pairs - PRISM was handed 33462422 working-precision words and 3371 shell-pairs - PRISM was handed 33462422 working-precision words and 3371 shell-pairs - PRISM was handed 33462422 working-precision words and 3371 shell-pairs - PRISM was handed 33462422 working-precision words and 3371 shell-pairs - PRISM was handed 33462422 working-precision words and 3371 shell-pairs - PRISM was handed 33462422 working-precision words and 3371 shell-pairs - PRISM was handed 33462422 working-precision words and 3371 shell-pairs - PRISM was handed 33462422 working-precision words and 3371 shell-pairs - PRISM was handed 33462422 working-precision words and 3371 shell-pairs - PRISM was handed 33462422 working-precision words and 3371 shell-pairs - PRISM was handed 33462422 working-precision words and 3371 shell-pairs - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 1 NShTot= 201 NBatch= 56 AvBLen= 3.6 - IPart= 11 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 12 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 19 NShTot= 149 NBatch= 21 AvBLen= 7.1 - IPart= 0 NShTot= 208 NBatch= 62 AvBLen= 3.4 - IPart= 4 NShTot= 180 NBatch= 36 AvBLen= 5.0 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 13 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 14 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 3 NShTot= 191 NBatch= 47 AvBLen= 4.1 - IPart= 10 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 15 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 5 NShTot= 178 NBatch= 34 AvBLen= 5.2 - IPart= 7 NShTot= 171 NBatch= 28 AvBLen= 6.1 - IPart= 6 NShTot= 174 NBatch= 31 AvBLen= 5.6 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 16. - PRISM was handed 33476803 working-precision words and 3088 shell-pairs - PRISM was handed 33476803 working-precision words and 3088 shell-pairs - PRISM was handed 33476803 working-precision words and 3088 shell-pairs - PRISM was handed 33476803 working-precision words and 3088 shell-pairs - PRISM was handed 33476803 working-precision words and 3088 shell-pairs - PRISM was handed 33476803 working-precision words and 3088 shell-pairs - PRISM was handed 33476803 working-precision words and 3088 shell-pairs - PRISM was handed 33476803 working-precision words and 3088 shell-pairs - PRISM was handed 33476803 working-precision words and 3088 shell-pairs - PRISM was handed 33476803 working-precision words and 3088 shell-pairs - PRISM was handed 33476803 working-precision words and 3088 shell-pairs - PRISM was handed 33476803 working-precision words and 3088 shell-pairs - PRISM was handed 33476803 working-precision words and 3088 shell-pairs - PRISM was handed 33476803 working-precision words and 3088 shell-pairs - PRISM was handed 33476803 working-precision words and 3088 shell-pairs - PRISM was handed 33476803 working-precision words and 3088 shell-pairs - PRISM was handed 33476803 working-precision words and 3088 shell-pairs - PRISM was handed 33476803 working-precision words and 3088 shell-pairs - PRISM was handed 33476803 working-precision words and 3088 shell-pairs - PRISM was handed 33476803 working-precision words and 3088 shell-pairs - IPart= 9 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 11 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 16 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 18 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 17 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 12 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 19 NShTot= 1485 NBatch= 135 AvBLen= 11.0 - IPart= 10 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 8 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 5 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 14 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 13 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 4 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 6 NShTot= 1771 NBatch= 161 AvBLen= 11.0 - IPart= 3 NShTot= 1881 NBatch= 171 AvBLen= 11.0 - IPart= 0 NShTot= 2090 NBatch= 190 AvBLen= 11.0 - IPart= 15 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 2 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 1 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - PrSmSu: NxtVal= 321. - Force l701 out - I= 0 X= -7.489904664903D-01 Y= -1.949147151343D-01 Z= 4.988569697810D-01 - I= 1 X= -2.249379558411D+00 Y= -9.934820325605D+00 Z= 1.715020664722D+00 - I= 2 X= -6.621123030700D-01 Y= 1.008539634723D+01 Z= -4.144232919888D+00 - I= 3 X= 2.529176905345D+00 Y= 2.232675593155D+00 Z= 6.278792259001D-01 - I= 4 X= 2.279564016114D+00 Y= -2.404797236760D+00 Z= -4.536660376494D-01 - I= 5 X= 2.787706717012D+00 Y= 1.066981632326D+00 Z= 4.887906474614D-01 - I= 6 X= -1.073076715199D+00 Y= 1.011093503755D+00 Z= 2.414207032834D+00 - I= 7 X= -6.918431327444D-01 Y= 1.950666559826D+00 Z= -1.984314403992D+00 - I= 8 X= 1.320127287561D+00 Y= -1.869693614126D+00 Z= 1.847567824202D+00 - I= 9 X= 1.451444580570D+00 Y= -9.520060614258D-01 Z= -2.392141552926D+00 - I= 10 X= -3.440798511100D+00 Y= 1.687040388854D-01 Z= 2.274635679955D+00 - I= 11 X= -2.250809286076D+00 Y= -1.354200437260D+00 Z= -3.937461606180D-01 - Leave Link 701 at Thu May 23 14:10:40 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:10:40 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670734185 working-precision words and 3245 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5266635 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472344 working-precision words and 3245 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472344 working-precision words and 3245 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472344 working-precision words and 3245 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472344 working-precision words and 3245 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472344 working-precision words and 3245 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472344 working-precision words and 3245 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472344 working-precision words and 3245 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472344 working-precision words and 3245 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472344 working-precision words and 3245 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472344 working-precision words and 3245 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472344 working-precision words and 3245 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472344 working-precision words and 3245 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472344 working-precision words and 3245 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472344 working-precision words and 3245 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472344 working-precision words and 3245 shell-pairs - PrismC was handed 33472344 working-precision words and 3245 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472344 working-precision words and 3245 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472344 working-precision words and 3245 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472344 working-precision words and 3245 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472344 working-precision words and 3245 shell-pairs - IPart= 8 NShTot= 198003 NShNF= 198003 NShFF= 0 MinMC= 7 - NShCPU= 198003 NBCPU= 4943 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 397113 NShNF= 397113 NShFF= 0 MinMC= 7 - NShCPU= 397113 NBCPU= 8490 AvBCPU= 46.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 211631 NShNF= 211631 NShFF= 0 MinMC= 7 - NShCPU= 211631 NBCPU= 4807 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 219292 NShNF= 219292 NShFF= 0 MinMC= 7 - NShCPU= 219292 NBCPU= 4824 AvBCPU= 45.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 197169 NShNF= 197169 NShFF= 0 MinMC= 7 - NShCPU= 197169 NBCPU= 4787 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 232042 NShNF= 232042 NShFF= 0 MinMC= 7 - NShCPU= 232042 NBCPU= 4946 AvBCPU= 46.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 175637 NShNF= 175637 NShFF= 0 MinMC= 7 - NShCPU= 175637 NBCPU= 4135 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 178345 NShNF= 178345 NShFF= 0 MinMC= 7 - NShCPU= 178345 NBCPU= 4189 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 176897 NShNF= 176897 NShFF= 0 MinMC= 7 - NShCPU= 176897 NBCPU= 4318 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 177348 NShNF= 177348 NShFF= 0 MinMC= 7 - NShCPU= 177348 NBCPU= 4597 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 193244 NShNF= 193244 NShFF= 0 MinMC= 7 - NShCPU= 193244 NBCPU= 4848 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 173549 NShNF= 173549 NShFF= 0 MinMC= 7 - NShCPU= 173549 NBCPU= 4167 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 225023 NShNF= 225023 NShFF= 0 MinMC= 7 - NShCPU= 225023 NBCPU= 4976 AvBCPU= 45.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 180958 NShNF= 180958 NShFF= 0 MinMC= 7 - NShCPU= 180958 NBCPU= 4411 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 214740 NShNF= 214740 NShFF= 0 MinMC= 7 - NShCPU= 214740 NBCPU= 4941 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 183855 NShNF= 183855 NShFF= 0 MinMC= 7 - NShCPU= 183855 NBCPU= 4189 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 200713 NShNF= 200713 NShFF= 0 MinMC= 7 - NShCPU= 200713 NBCPU= 4846 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 169899 NShNF= 169899 NShFF= 0 MinMC= 7 - NShCPU= 169899 NBCPU= 4253 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 234361 NShNF= 234361 NShFF= 0 MinMC= 7 - NShCPU= 234361 NBCPU= 5034 AvBCPU= 46.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 180297 NShNF= 180297 NShFF= 0 MinMC= 7 - NShCPU= 180297 NBCPU= 4369 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5671937 LenVP= 33472345 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 7 10795 of 11364 points in 9 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9711 of 11034 points in 11 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10083 of 11280 points in 12 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 9645 of 10486 points in 9 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 12247 of 14328 points in 13 batches and 90 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10576 of 11806 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10477 of 11686 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11335 of 13098 points in 13 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 20259 of 22124 points in 19 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10002 of 10732 points in 10 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9333 of 10128 points in 9 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11425 of 12628 points in 13 batches and 92 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 9475 of 10058 points in 10 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11597 of 12636 points in 12 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11884 of 13262 points in 10 batches and 36 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11413 of 12390 points in 11 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 9666 of 10058 points in 10 batches and 43 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 12259 of 13612 points in 14 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11350 of 12242 points in 13 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11815 of 12706 points in 11 batches and 80 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.489904664903D-01 Y= -1.949147151343D-01 Z= 4.988569697810D-01 - I= 1 X= 6.966537005882D-03 Y= -6.290950131023D-03 Z= -3.737191100963D-03 - I= 2 X= -7.343658035247D-03 Y= -2.875281126380D-03 Z= 5.708970004180D-03 - I= 3 X= 7.666156082533D-04 Y= 8.916554509764D-05 Z= -4.699651350237D-05 - I= 4 X= -1.426212261424D-04 Y= 7.304588621446D-04 Z= 4.385738703583D-05 - I= 5 X= 7.349045145366D-05 Y= -1.211727001802D-04 Z= 3.407737577218D-04 - I= 6 X= -2.464289680448D-05 Y= 7.798273288828D-05 Z= -7.027794459491D-05 - I= 7 X= 1.904385650237D-04 Y= -1.463477864330D-04 Z= -1.662665801816D-05 - I= 8 X= 8.507782425360D-05 Y= 3.195611057079D-04 Z= 1.311444693568D-04 - I= 9 X= -3.495184388740D-04 Y= 2.186532005632D-05 Z= -3.280054900872D-04 - I= 10 X= 1.154156766439D-04 Y= 9.154123562065D-03 Z= -2.076375017086D-03 - I= 11 X= -3.371345344694D-04 Y= -9.594053839712D-04 Z= 5.072710590043D-05 - Leave Link 703 at Thu May 23 14:10:45 2019, MaxMem= 671088640 cpu: 97.9 elap: 4.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.48990466D-01-1.94914715D-01 4.98856970D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.006966537 -0.006290950 -0.003737191 - 2 8 -0.007343658 -0.002875281 0.005708970 - 3 6 0.000766616 0.000089166 -0.000046997 - 4 6 -0.000142621 0.000730459 0.000043857 - 5 1 0.000073490 -0.000121173 0.000340774 - 6 1 -0.000024643 0.000077983 -0.000070278 - 7 1 0.000190439 -0.000146348 -0.000016627 - 8 1 0.000085078 0.000319561 0.000131144 - 9 1 -0.000349518 0.000021865 -0.000328005 - 10 1 0.000115416 0.009154124 -0.002076375 - 11 1 -0.000337135 -0.000959405 0.000050727 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.009154124 RMS 0.002952861 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.005110605 0.001148221 -0.008639363 - 2 8 -0.007293774 0.005829627 0.002757753 - 3 6 0.000761215 -0.000042337 -0.000128910 - 4 6 0.000022590 -0.000405243 0.000625382 - 5 1 0.000073495 0.000350311 0.000089950 - 6 1 -0.000012944 -0.000104150 0.000024756 - 7 1 0.000152305 0.000085050 -0.000165923 - 8 1 0.000162611 -0.000077969 0.000306651 - 9 1 -0.000362433 -0.000298704 -0.000098220 - 10 1 0.001917296 -0.007071264 0.005868887 - 11 1 -0.000530967 0.000586457 -0.000640963 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.008639363 RMS 0.002952861 - Final forces over variables, Energy=-2.30711081D+02: - -2.49146640D-03 1.49747341D-04-2.49814089D-04-3.74108034D-04 - 7.28723212D-05 2.48241154D-04-5.64926445D-05 1.29955556D-05 - 7.83148994D-05 1.95211820D-04-3.78909510D-03 1.91751380D-03 - 2.31607280D-03-6.16406489D-05-1.83336366D-04 6.46825812D-05 - 8.63243598D-05 4.90265294D-05 5.56464698D-05-9.58628797D-04 - 2.56388419D-04 8.73250468D-04 3.13787371D-04 4.06334582D-05 - -5.38167934D-04-1.72533226D-03 2.24364814D-04-6.02260807D-04 - 5.46469956D-04-1.45372895D-04-6.94615908D-05-1.31251483D-04 - -8.76557016D-05-1.17443973D-05-7.35342897D-05-8.04741115D-05 - -4.56280716D-06-6.63526996D-05 4.72948134D-04-1.42597219D-04 - -3.43860377D-05 - Leave Link 716 at Thu May 23 14:10:45 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.009958466 RMS 0.002383664 - Search for a saddle point. - Step number 40 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 39 40 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.01085 -0.00014 0.00217 0.00291 0.00583 - Eigenvalues --- 0.01884 0.03358 0.03641 0.04515 0.04559 - Eigenvalues --- 0.04868 0.09069 0.11523 0.11856 0.11932 - Eigenvalues --- 0.13316 0.16186 0.17269 0.29849 0.33727 - Eigenvalues --- 0.33922 0.34298 0.34903 0.35159 0.36636 - Eigenvalues --- 0.48589 0.52741 - Eigenvectors required to have negative eigenvalues: - D3 D2 A3 A16 A2 - 1 0.63881 0.51714 0.49104 -0.16751 -0.15054 - R3 D1 A1 D13 D4 - 1 -0.09800 0.07658 -0.04425 -0.03991 0.03919 - Eigenvalue 2 is -1.45D-04 should be greater than 0.000000 Eigenvector: - D1 D15 D14 D13 D3 - 1 -0.58244 -0.33691 -0.33556 -0.33240 -0.27330 - D2 R3 A2 A16 A3 - 1 0.24914 0.18150 0.17953 -0.12696 0.10638 - RFO step: Lambda0=5.276120585D-06 Lambda=-1.69680591D-03. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.09893635 RMS(Int)= 0.07485262 - Iteration 2 RMS(Cart)= 0.05313268 RMS(Int)= 0.02108530 - Iteration 3 RMS(Cart)= 0.02199485 RMS(Int)= 0.00930448 - Iteration 4 RMS(Cart)= 0.00064038 RMS(Int)= 0.00926814 - Iteration 5 RMS(Cart)= 0.00000527 RMS(Int)= 0.00926814 - Iteration 6 RMS(Cart)= 0.00000011 RMS(Int)= 0.00926814 - ITry= 1 IFail=0 DXMaxC= 2.77D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47326 0.00629 0.00000 -0.00156 -0.00156 2.47170 - R2 1.83724 -0.00052 0.00000 0.00041 0.00041 1.83765 - R3 4.88670 -0.00023 0.00000 0.12436 0.12436 5.01106 - R4 2.87867 -0.00001 0.00000 0.00032 0.00032 2.87899 - R5 2.05992 -0.00009 0.00000 -0.00013 -0.00013 2.05979 - R6 2.06005 0.00003 0.00000 -0.00051 -0.00051 2.05955 - R7 2.05773 0.00014 0.00000 0.00017 0.00017 2.05790 - R8 2.05996 0.00005 0.00000 -0.00030 -0.00030 2.05966 - R9 2.05985 -0.00011 0.00000 -0.00016 -0.00016 2.05969 - R10 2.05931 -0.00086 0.00000 -0.00066 -0.00066 2.05866 - A1 1.77581 0.00996 0.00000 0.10008 0.06416 1.83997 - A2 1.49540 -0.00816 0.00000 0.13288 0.09673 1.59214 - A3 2.71716 -0.00228 0.00000 0.10006 0.07023 2.78739 - A4 1.94176 0.00013 0.00000 0.00064 0.00064 1.94240 - A5 1.93983 -0.00013 0.00000 -0.00108 -0.00108 1.93876 - A6 1.93837 0.00010 0.00000 0.00043 0.00043 1.93880 - A7 1.87998 0.00008 0.00000 0.00119 0.00119 1.88116 - A8 1.88751 -0.00014 0.00000 -0.00069 -0.00069 1.88683 - A9 1.87364 -0.00003 0.00000 -0.00050 -0.00050 1.87314 - A10 1.93758 0.00084 0.00000 0.00236 0.00235 1.93993 - A11 1.94017 0.00040 0.00000 0.00129 0.00129 1.94146 - A12 1.94528 -0.00224 0.00000 -0.00476 -0.00476 1.94052 - A13 1.87944 -0.00042 0.00000 -0.00128 -0.00129 1.87815 - A14 1.88096 0.00060 0.00000 -0.00016 -0.00016 1.88080 - A15 1.87751 0.00089 0.00000 0.00263 0.00264 1.88014 - A16 2.56068 -0.00160 0.00000 -0.15509 -0.15509 2.40559 - D1 -1.84764 -0.00058 0.00000 -0.66234 -0.66700 -2.51464 - D2 0.79500 0.00233 0.00000 0.32741 0.32999 1.12499 - D3 -1.11064 -0.00232 0.00000 -0.30212 -0.30470 -1.41534 - D4 0.98070 0.00032 0.00000 0.10824 0.10825 1.08894 - D5 -1.11101 0.00003 0.00000 0.10744 0.10744 -1.00358 - D6 3.07775 0.00014 0.00000 0.10643 0.10643 -3.09901 - D7 -1.11426 0.00023 0.00000 0.10704 0.10704 -1.00723 - D8 3.07721 -0.00006 0.00000 0.10623 0.10623 -3.09975 - D9 0.98279 0.00005 0.00000 0.10522 0.10522 1.08801 - D10 3.08422 0.00030 0.00000 0.10810 0.10810 -3.09087 - D11 0.99251 0.00001 0.00000 0.10729 0.10729 1.09980 - D12 -1.10191 0.00012 0.00000 0.10628 0.10628 -0.99563 - D13 -0.26517 -0.00006 0.00000 -0.27193 -0.27193 -0.53710 - D14 1.86493 -0.00002 0.00000 -0.27208 -0.27208 1.59285 - D15 -2.39619 0.00024 0.00000 -0.27232 -0.27232 -2.66851 - Item Value Threshold Converged? - Maximum Force 0.009958 0.000450 NO - RMS Force 0.002384 0.000300 NO - Maximum Displacement 0.277383 0.001800 NO - RMS Displacement 0.099730 0.001200 NO - Predicted change in Energy=-1.037906D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:10:45 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.724583 -0.347660 -0.296757 - 2 8 0 1.369612 0.774672 -0.866973 - 3 6 0 -1.960048 0.163856 -0.334074 - 4 6 0 -1.561381 -0.444344 1.004658 - 5 1 0 -3.039784 0.128502 -0.479008 - 6 1 0 -1.495386 -0.371578 -1.161846 - 7 1 0 -1.643317 1.203562 -0.401882 - 8 1 0 -1.832386 -1.498894 1.053801 - 9 1 0 -2.057740 0.062583 1.832076 - 10 1 0 2.475926 -0.676776 -0.819067 - 11 1 0 -0.486697 -0.369497 1.166619 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.307967 0.000000 - 3 C 3.720154 3.426910 0.000000 - 4 C 3.535617 3.685067 1.523497 0.000000 - 5 H 4.791570 4.473346 1.089994 2.171426 0.000000 - 6 H 3.334240 3.099847 1.089866 2.168730 1.761111 - 7 H 3.709460 3.078636 1.088993 2.168101 1.764036 - 8 H 3.975094 4.371643 2.169615 1.089924 2.540813 - 9 H 4.359610 4.420257 2.170715 1.089939 2.511944 - 10 H 0.972440 1.825630 4.540897 4.436197 5.584547 - 11 H 2.651737 2.981694 2.169633 1.089394 3.078042 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.755134 0.000000 - 8 H 2.508685 3.075391 0.000000 - 9 H 3.077061 2.542468 1.759178 0.000000 - 10 H 3.997745 4.547294 4.769178 5.303710 0.000000 - 11 H 2.537559 2.504492 1.760438 1.760029 3.579735 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 7.64D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.801578 -0.551622 0.191802 - 2 8 0 -1.695098 0.652043 -0.308829 - 3 6 0 1.692865 0.724437 0.201248 - 4 6 0 1.709341 -0.752008 -0.174094 - 5 1 0 2.695251 1.085549 0.431262 - 6 1 0 1.067063 0.899558 1.076183 - 7 1 0 1.292688 1.330509 -0.610195 - 8 1 0 2.061726 -1.364773 0.655531 - 9 1 0 2.367656 -0.936246 -1.023003 - 10 1 0 -2.637584 -0.552087 0.688525 - 11 1 0 0.713367 -1.100455 -0.445018 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7465689 2.5157928 2.2272776 - Leave Link 202 at Thu May 23 14:10:45 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.3041226223 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:10:45 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.19D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:10:46 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:10:47 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999833 -0.010115 0.001068 -0.015202 Ang= -2.10 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652861131727 - Leave Link 401 at Thu May 23 14:10:47 2019, MaxMem= 671088640 cpu: 14.2 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.692332077463 - DIIS: error= 5.62D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.692332077463 IErMin= 1 ErrMin= 5.62D-03 - ErrMax= 5.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-02 BMatP= 5.10D-02 - IDIUse=3 WtCom= 9.44D-01 WtEn= 5.62D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.013 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.57D-04 MaxDP=1.14D-02 OVMax= 4.44D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.709933059019 Delta-E= -0.017600981556 Rises=F Damp=F - DIIS: error= 1.72D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.709933059019 IErMin= 2 ErrMin= 1.72D-03 - ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-03 BMatP= 5.10D-02 - IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 - Coeff-Com: -0.138D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.136D+00 0.114D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.44D-04 MaxDP=3.56D-03 DE=-1.76D-02 OVMax= 1.83D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711058114154 Delta-E= -0.001125055135 Rises=F Damp=F - DIIS: error= 1.65D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711058114154 IErMin= 3 ErrMin= 1.65D-03 - ErrMax= 1.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 2.32D-03 - IDIUse=3 WtCom= 9.84D-01 WtEn= 1.65D-02 - Coeff-Com: -0.869D-01 0.529D+00 0.558D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.855D-01 0.520D+00 0.566D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.04D-05 MaxDP=2.27D-03 DE=-1.13D-03 OVMax= 7.17D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711289106337 Delta-E= -0.000230992183 Rises=F Damp=F - DIIS: error= 6.69D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711289106337 IErMin= 4 ErrMin= 6.69D-04 - ErrMax= 6.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-04 BMatP= 1.23D-03 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.69D-03 - Coeff-Com: 0.121D-02-0.902D-01 0.274D+00 0.815D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.120D-02-0.895D-01 0.272D+00 0.816D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.79D-05 MaxDP=1.62D-03 DE=-2.31D-04 OVMax= 9.90D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711402188999 Delta-E= -0.000113082662 Rises=F Damp=F - DIIS: error= 3.34D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711402188999 IErMin= 5 ErrMin= 3.34D-04 - ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-05 BMatP= 2.49D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 - Coeff-Com: 0.104D-01-0.893D-01 0.986D-02 0.244D+00 0.825D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.104D-01-0.890D-01 0.983D-02 0.243D+00 0.826D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.55D-05 MaxDP=1.40D-03 DE=-1.13D-04 OVMax= 8.32D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711451372453 Delta-E= -0.000049183453 Rises=F Damp=F - DIIS: error= 3.07D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711451372453 IErMin= 6 ErrMin= 3.07D-04 - ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-05 BMatP= 3.56D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 - Coeff-Com: -0.195D-03 0.279D-01-0.832D-01-0.261D+00-0.812D-01 0.140D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.194D-03 0.278D-01-0.829D-01-0.260D+00-0.810D-01 0.140D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.83D-05 MaxDP=2.00D-03 DE=-4.92D-05 OVMax= 1.32D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711510043058 Delta-E= -0.000058670606 Rises=F Damp=F - DIIS: error= 2.63D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711510043058 IErMin= 7 ErrMin= 2.63D-04 - ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-06 BMatP= 1.72D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 - Coeff-Com: -0.589D-02 0.482D-01 0.135D-01-0.102D+00-0.489D+00-0.179D+00 - Coeff-Com: 0.171D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.588D-02 0.480D-01 0.135D-01-0.102D+00-0.488D+00-0.178D+00 - Coeff: 0.171D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.11D-05 MaxDP=2.84D-03 DE=-5.87D-05 OVMax= 1.78D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711566793597 Delta-E= -0.000056750539 Rises=F Damp=F - DIIS: error= 1.86D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711566793597 IErMin= 8 ErrMin= 1.86D-04 - ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-06 BMatP= 9.97D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 - Coeff-Com: 0.538D-02-0.719D-01 0.682D-01 0.333D+00 0.526D+00-0.110D+01 - Coeff-Com: -0.142D+01 0.266D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.537D-02-0.717D-01 0.680D-01 0.333D+00 0.525D+00-0.109D+01 - Coeff: -0.142D+01 0.265D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.93D-05 MaxDP=3.86D-03 DE=-5.68D-05 OVMax= 2.43D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711607647801 Delta-E= -0.000040854204 Rises=F Damp=F - DIIS: error= 6.06D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711607647801 IErMin= 9 ErrMin= 6.06D-05 - ErrMax= 6.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-07 BMatP= 4.70D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.827D-03-0.561D-02-0.914D-02 0.140D-02 0.520D-01 0.717D-01 - Coeff-Com: -0.163D+00-0.323D+00 0.137D+01 - Coeff: 0.827D-03-0.561D-02-0.914D-02 0.140D-02 0.520D-01 0.717D-01 - Coeff: -0.163D+00-0.323D+00 0.137D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.48D-05 MaxDP=1.37D-03 DE=-4.09D-05 OVMax= 8.69D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711611649706 Delta-E= -0.000004001905 Rises=F Damp=F - DIIS: error= 1.40D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711611649706 IErMin=10 ErrMin= 1.40D-05 - ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 5.93D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.460D-03 0.782D-02-0.118D-01-0.431D-01-0.537D-01 0.170D+00 - Coeff-Com: 0.148D+00-0.501D+00 0.529D+00 0.755D+00 - Coeff: -0.460D-03 0.782D-02-0.118D-01-0.431D-01-0.537D-01 0.170D+00 - Coeff: 0.148D+00-0.501D+00 0.529D+00 0.755D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.78D-06 MaxDP=2.06D-04 DE=-4.00D-06 OVMax= 1.31D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 11 Pass 1 IDiag 1: - E= -230.711635649533 Delta-E= -0.000023999828 Rises=F Damp=F - DIIS: error= 2.28D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711635649533 IErMin= 1 ErrMin= 2.28D-05 - ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-07 BMatP= 6.74D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.78D-06 MaxDP=2.06D-04 DE=-2.40D-05 OVMax= 9.97D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711635781869 Delta-E= -0.000000132336 Rises=F Damp=F - DIIS: error= 6.74D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711635781869 IErMin= 2 ErrMin= 6.74D-06 - ErrMax= 6.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 6.74D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.119D-01 0.101D+01 - Coeff: -0.119D-01 0.101D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.62D-07 MaxDP=1.90D-05 DE=-1.32D-07 OVMax= 2.91D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711635785720 Delta-E= -0.000000003851 Rises=F Damp=F - DIIS: error= 5.53D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711635785720 IErMin= 3 ErrMin= 5.53D-06 - ErrMax= 5.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 2.82D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.381D-01 0.453D+00 0.585D+00 - Coeff: -0.381D-01 0.453D+00 0.585D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.79D-07 MaxDP=6.85D-06 DE=-3.85D-09 OVMax= 1.36D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711635789524 Delta-E= -0.000000003805 Rises=F Damp=F - DIIS: error= 7.58D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711635789524 IErMin= 4 ErrMin= 7.58D-07 - ErrMax= 7.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 1.69D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.209D-02-0.196D-01 0.365D-01 0.985D+00 - Coeff: -0.209D-02-0.196D-01 0.365D-01 0.985D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.12D-08 MaxDP=2.24D-06 DE=-3.80D-09 OVMax= 1.03D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711635789712 Delta-E= -0.000000000188 Rises=F Damp=F - DIIS: error= 9.48D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711635789712 IErMin= 4 ErrMin= 7.58D-07 - ErrMax= 9.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 3.55D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.315D-02-0.615D-01-0.459D-01 0.499D+00 0.605D+00 - Coeff: 0.315D-02-0.615D-01-0.459D-01 0.499D+00 0.605D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.05D-08 MaxDP=1.63D-06 DE=-1.88D-10 OVMax= 6.35D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711635789796 Delta-E= -0.000000000084 Rises=F Damp=F - DIIS: error= 3.97D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711635789796 IErMin= 6 ErrMin= 3.97D-07 - ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-11 BMatP= 2.17D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.144D-02-0.145D-01-0.227D-01-0.165D+00 0.266D+00 0.934D+00 - Coeff: 0.144D-02-0.145D-01-0.227D-01-0.165D+00 0.266D+00 0.934D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.25D-08 MaxDP=1.69D-06 DE=-8.38D-11 OVMax= 8.87D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711635789859 Delta-E= -0.000000000063 Rises=F Damp=F - DIIS: error= 2.77D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711635789859 IErMin= 7 ErrMin= 2.77D-07 - ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 6.52D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.536D-03 0.163D-01 0.109D-01-0.213D+00-0.643D-01 0.172D+00 - Coeff-Com: 0.108D+01 - Coeff: -0.536D-03 0.163D-01 0.109D-01-0.213D+00-0.643D-01 0.172D+00 - Coeff: 0.108D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.87D-08 MaxDP=1.58D-06 DE=-6.28D-11 OVMax= 9.21D-06 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711635789896 Delta-E= -0.000000000037 Rises=F Damp=F - DIIS: error= 2.20D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711635789896 IErMin= 8 ErrMin= 2.20D-07 - ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-12 BMatP= 1.60D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.486D-03 0.582D-02 0.760D-02 0.287D-01-0.580D-01-0.289D+00 - Coeff-Com: 0.857D-01 0.122D+01 - Coeff: -0.486D-03 0.582D-02 0.760D-02 0.287D-01-0.580D-01-0.289D+00 - Coeff: 0.857D-01 0.122D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.57D-08 MaxDP=1.39D-06 DE=-3.72D-11 OVMax= 8.84D-06 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711635789924 Delta-E= -0.000000000028 Rises=F Damp=F - DIIS: error= 1.75D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711635789924 IErMin= 9 ErrMin= 1.75D-07 - ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-12 BMatP= 8.17D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.634D-03-0.157D-01-0.128D-01 0.163D+00 0.745D-01-0.556D-02 - Coeff-Com: -0.911D+00-0.420D+00 0.213D+01 - Coeff: 0.634D-03-0.157D-01-0.128D-01 0.163D+00 0.745D-01-0.556D-02 - Coeff: -0.911D+00-0.420D+00 0.213D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.35D-08 MaxDP=2.41D-06 DE=-2.76D-11 OVMax= 1.52D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711635789955 Delta-E= -0.000000000032 Rises=F Damp=F - DIIS: error= 1.00D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711635789955 IErMin=10 ErrMin= 1.00D-07 - ErrMax= 1.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-12 BMatP= 4.61D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.909D-04 0.577D-02 0.389D-02-0.104D+00-0.486D-01 0.187D+00 - Coeff-Com: 0.508D+00-0.324D+00-0.155D+01 0.232D+01 - Coeff: -0.909D-04 0.577D-02 0.389D-02-0.104D+00-0.486D-01 0.187D+00 - Coeff: 0.508D+00-0.324D+00-0.155D+01 0.232D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.24D-08 MaxDP=2.26D-06 DE=-3.16D-11 OVMax= 1.49D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711635789967 Delta-E= -0.000000000012 Rises=F Damp=F - DIIS: error= 2.77D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711635789967 IErMin=11 ErrMin= 2.77D-08 - ErrMax= 2.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-13 BMatP= 1.68D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.138D-03 0.350D-02 0.257D-02-0.339D-01-0.262D-01 0.172D-01 - Coeff-Com: 0.188D+00 0.113D+00-0.558D+00 0.158D+00 0.114D+01 - Coeff: -0.138D-03 0.350D-02 0.257D-02-0.339D-01-0.262D-01 0.172D-01 - Coeff: 0.188D+00 0.113D+00-0.558D+00 0.158D+00 0.114D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.09D-08 MaxDP=5.53D-07 DE=-1.16D-11 OVMax= 3.77D-06 - - Cycle 22 Pass 1 IDiag 1: - E= -230.711635789969 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 1.10D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.711635789969 IErMin=12 ErrMin= 1.10D-08 - ErrMax= 1.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-14 BMatP= 2.60D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.170D-04-0.471D-03-0.434D-03 0.182D-01 0.105D-02-0.398D-01 - Coeff-Com: -0.835D-01 0.142D+00 0.220D+00-0.570D+00 0.366D+00 0.947D+00 - Coeff: -0.170D-04-0.471D-03-0.434D-03 0.182D-01 0.105D-02-0.398D-01 - Coeff: -0.835D-01 0.142D+00 0.220D+00-0.570D+00 0.366D+00 0.947D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.43D-09 MaxDP=1.65D-07 DE=-2.22D-12 OVMax= 1.15D-06 - - SCF Done: E(UM062X) = -230.711635790 A.U. after 22 cycles - NFock= 22 Conv=0.34D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295008392116D+02 PE=-7.797501672023D+02 EE= 2.002335695785D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 14:11:58 2019, MaxMem= 671088640 cpu: 921.4 elap: 69.9 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.43D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670712066 working-precision words and 3245 shell-pairs - IPart= 0 NShTot= 3245 NBatch= 62 AvBLen= 52.3 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462589 working-precision words and 3369 shell-pairs - PRISM was handed 33462589 working-precision words and 3369 shell-pairs - PRISM was handed 33462589 working-precision words and 3369 shell-pairs - PRISM was handed 33462589 working-precision words and 3369 shell-pairs - PRISM was handed 33462589 working-precision words and 3369 shell-pairs - PRISM was handed 33462589 working-precision words and 3369 shell-pairs - PRISM was handed 33462589 working-precision words and 3369 shell-pairs - PRISM was handed 33462589 working-precision words and 3369 shell-pairs - PRISM was handed 33462589 working-precision words and 3369 shell-pairs - PRISM was handed 33462589 working-precision words and 3369 shell-pairs - PRISM was handed 33462589 working-precision words and 3369 shell-pairs - PRISM was handed 33462589 working-precision words and 3369 shell-pairs - PRISM was handed 33462589 working-precision words and 3369 shell-pairs - PRISM was handed 33462589 working-precision words and 3369 shell-pairs - PRISM was handed 33462589 working-precision words and 3369 shell-pairs - PRISM was handed 33462589 working-precision words and 3369 shell-pairs - PRISM was handed 33462589 working-precision words and 3369 shell-pairs - PRISM was handed 33462589 working-precision words and 3369 shell-pairs - PRISM was handed 33462589 working-precision words and 3369 shell-pairs - PRISM was handed 33462589 working-precision words and 3369 shell-pairs - IPart= 2 NShTot= 193 NBatch= 47 AvBLen= 4.1 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 1 NShTot= 201 NBatch= 55 AvBLen= 3.7 - IPart= 4 NShTot= 181 NBatch= 37 AvBLen= 4.9 - IPart= 15 NShTot= 153 NBatch= 23 AvBLen= 6.7 - IPart= 0 NShTot= 207 NBatch= 61 AvBLen= 3.4 - IPart= 14 NShTot= 153 NBatch= 23 AvBLen= 6.7 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 11 NShTot= 160 NBatch= 26 AvBLen= 6.2 - IPart= 3 NShTot= 190 NBatch= 46 AvBLen= 4.1 - IPart= 10 NShTot= 162 NBatch= 26 AvBLen= 6.2 - IPart= 5 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 19 NShTot= 148 NBatch= 21 AvBLen= 7.0 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 6 NShTot= 174 NBatch= 32 AvBLen= 5.4 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 13 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 9 NShTot= 165 NBatch= 28 AvBLen= 5.9 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 16. - PRISM was handed 33477175 working-precision words and 3078 shell-pairs - PRISM was handed 33477175 working-precision words and 3078 shell-pairs - PRISM was handed 33477175 working-precision words and 3078 shell-pairs - PRISM was handed 33477175 working-precision words and 3078 shell-pairs - PRISM was handed 33477175 working-precision words and 3078 shell-pairs - PRISM was handed 33477175 working-precision words and 3078 shell-pairs - PRISM was handed 33477175 working-precision words and 3078 shell-pairs - PRISM was handed 33477175 working-precision words and 3078 shell-pairs - PRISM was handed 33477175 working-precision words and 3078 shell-pairs - PRISM was handed 33477175 working-precision words and 3078 shell-pairs - PRISM was handed 33477175 working-precision words and 3078 shell-pairs - PRISM was handed 33477175 working-precision words and 3078 shell-pairs - PRISM was handed 33477175 working-precision words and 3078 shell-pairs - PRISM was handed 33477175 working-precision words and 3078 shell-pairs - PRISM was handed 33477175 working-precision words and 3078 shell-pairs - PRISM was handed 33477175 working-precision words and 3078 shell-pairs - PRISM was handed 33477175 working-precision words and 3078 shell-pairs - PRISM was handed 33477175 working-precision words and 3078 shell-pairs - PRISM was handed 33477175 working-precision words and 3078 shell-pairs - PRISM was handed 33477175 working-precision words and 3078 shell-pairs - IPart= 2 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 6 NShTot= 1771 NBatch= 161 AvBLen= 11.0 - IPart= 19 NShTot= 1485 NBatch= 135 AvBLen= 11.0 - IPart= 7 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 3 NShTot= 1892 NBatch= 172 AvBLen= 11.0 - IPart= 15 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 14 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 10 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 16 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 4 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 12 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 11 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 5 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 8 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 1 NShTot= 2024 NBatch= 184 AvBLen= 11.0 - IPart= 18 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 0 NShTot= 2090 NBatch= 190 AvBLen= 11.0 - IPart= 13 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 9 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 17 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - PrSmSu: NxtVal= 321. - Force l701 out - I= 0 X= -7.316330355546D-01 Y= -3.244629270607D-01 Z= 4.803468553421D-01 - I= 1 X= -8.387572201533D-01 Y= -9.408967176957D+00 Z= 2.305367342660D+00 - I= 2 X= -1.953674380018D+00 Y= 1.021456042335D+01 Z= -4.531516207368D+00 - I= 3 X= 2.390742184844D+00 Y= 2.281991795575D+00 Z= 6.909372124274D-01 - I= 4 X= 2.336005197322D+00 Y= -2.309687107175D+00 Z= -5.362552418506D-01 - I= 5 X= 2.685288824846D+00 Y= 1.232476322058D+00 Z= 6.396155436702D-01 - I= 6 X= -1.222827068748D+00 Y= 8.535923454319D-01 Z= 2.394058655795D+00 - I= 7 X= -7.263688611983D-01 Y= 1.950292808029D+00 Z= -1.980653566682D+00 - I= 8 X= 1.087881271591D+00 Y= -1.885259407750D+00 Z= 1.960311587599D+00 - I= 9 X= 1.819304577740D+00 Y= -8.269629868957D-01 Z= -2.167728335498D+00 - I= 10 X= -3.469906279808D+00 Y= -6.926144134055D-01 Z= 2.112061196096D+00 - I= 11 X= -2.107688246417D+00 Y= -1.409422602262D+00 Z= -8.861981868470D-01 - Leave Link 701 at Thu May 23 14:11:58 2019, MaxMem= 671088640 cpu: 5.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:11:58 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670734354 working-precision words and 3246 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5269881 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472451 working-precision words and 3246 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472451 working-precision words and 3246 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472451 working-precision words and 3246 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472451 working-precision words and 3246 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472451 working-precision words and 3246 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472451 working-precision words and 3246 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472451 working-precision words and 3246 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472451 working-precision words and 3246 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472451 working-precision words and 3246 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472451 working-precision words and 3246 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472451 working-precision words and 3246 shell-pairs - PrismC was handed 33472451 working-precision words and 3246 shell-pairs - PrismC was handed 33472451 working-precision words and 3246 shell-pairs - PrismC was handed 33472451 working-precision words and 3246 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472451 working-precision words and 3246 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472451 working-precision words and 3246 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472451 working-precision words and 3246 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472451 working-precision words and 3246 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472451 working-precision words and 3246 shell-pairs - PrismC was handed 33472451 working-precision words and 3246 shell-pairs - IPart= 1 NShTot= 249687 NShNF= 249687 NShFF= 0 MinMC= 7 - NShCPU= 249687 NBCPU= 7026 AvBCPU= 35.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 209285 NShNF= 209285 NShFF= 0 MinMC= 7 - NShCPU= 209285 NBCPU= 4813 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 204477 NShNF= 204477 NShFF= 0 MinMC= 7 - NShCPU= 204477 NBCPU= 4680 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 200790 NShNF= 200790 NShFF= 0 MinMC= 7 - NShCPU= 200790 NBCPU= 5059 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 207144 NShNF= 207144 NShFF= 0 MinMC= 7 - NShCPU= 207144 NBCPU= 4897 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 193124 NShNF= 193124 NShFF= 0 MinMC= 7 - NShCPU= 193124 NBCPU= 4409 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 219243 NShNF= 219243 NShFF= 0 MinMC= 7 - NShCPU= 219243 NBCPU= 5425 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 198507 NShNF= 198507 NShFF= 0 MinMC= 7 - NShCPU= 198507 NBCPU= 4356 AvBCPU= 45.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 214720 NShNF= 214720 NShFF= 0 MinMC= 7 - NShCPU= 214720 NBCPU= 4515 AvBCPU= 47.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 197119 NShNF= 197119 NShFF= 0 MinMC= 7 - NShCPU= 197119 NBCPU= 4529 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 201514 NShNF= 201514 NShFF= 0 MinMC= 7 - NShCPU= 201514 NBCPU= 4560 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 210595 NShNF= 210595 NShFF= 0 MinMC= 7 - NShCPU= 210595 NBCPU= 4376 AvBCPU= 48.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 188103 NShNF= 188103 NShFF= 0 MinMC= 7 - NShCPU= 188103 NBCPU= 4529 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 179056 NShNF= 179056 NShFF= 0 MinMC= 7 - NShCPU= 179056 NBCPU= 4305 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 214627 NShNF= 214627 NShFF= 0 MinMC= 7 - NShCPU= 214627 NBCPU= 4970 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 197780 NShNF= 197780 NShFF= 0 MinMC= 7 - NShCPU= 197780 NBCPU= 4659 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 209724 NShNF= 209724 NShFF= 0 MinMC= 7 - NShCPU= 209724 NBCPU= 4765 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 207525 NShNF= 207525 NShFF= 0 MinMC= 7 - NShCPU= 207525 NBCPU= 4795 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 195853 NShNF= 195853 NShFF= 0 MinMC= 7 - NShCPU= 195853 NBCPU= 4391 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 205304 NShNF= 205304 NShFF= 0 MinMC= 7 - NShCPU= 205304 NBCPU= 4497 AvBCPU= 45.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5677057 LenVP= 33472452 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 2 10599 of 11772 points in 10 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 11230 of 12650 points in 13 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 12843 of 15036 points in 14 batches and 92 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11736 of 12636 points in 12 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10044 of 10704 points in 9 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10679 of 11364 points in 10 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10342 of 11686 points in 11 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 9888 of 10732 points in 10 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10209 of 10704 points in 9 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11682 of 13036 points in 13 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11086 of 12404 points in 12 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10336 of 11048 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11443 of 13112 points in 13 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10871 of 11414 points in 10 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 12096 of 13198 points in 12 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 12172 of 13914 points in 13 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10176 of 10676 points in 11 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11851 of 13190 points in 13 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 14165 of 15536 points in 13 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11986 of 12846 points in 11 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.316330355546D-01 Y= -3.244629270607D-01 Z= 4.803468553421D-01 - I= 1 X= 1.172023761859D-03 Y= 2.538434749404D-04 Z= -7.271046071544D-04 - I= 2 X= -1.187820380263D-03 Y= -8.842543033953D-04 Z= 8.862704036403D-04 - I= 3 X= 4.168717810118D-04 Y= 1.604206421013D-04 Z= -6.285784869942D-06 - I= 4 X= -5.746459806932D-05 Y= 3.081173697255D-04 Z= 1.824785837217D-04 - I= 5 X= 6.575832719280D-05 Y= -2.870267644917D-05 Z= -7.430966531641D-05 - I= 6 X= 2.340801182503D-04 Y= -2.185929621179D-05 Z= 6.378350848157D-05 - I= 7 X= -9.457443232574D-05 Y= -8.860462769711D-05 Z= 9.377916170261D-05 - I= 8 X= -2.058171591663D-04 Y= 1.739964227976D-04 Z= 6.955320923518D-05 - I= 9 X= 3.008429228024D-05 Y= -1.091657321038D-04 Z= 1.194763715517D-05 - I= 10 X= -3.504257085623D-04 Y= 7.040285845836D-04 Z= -2.222431513168D-04 - I= 11 X= -2.271600222903D-05 Y= -4.678198583348D-04 Z= -2.778692952700D-04 - Leave Link 703 at Thu May 23 14:12:03 2019, MaxMem= 671088640 cpu: 104.3 elap: 5.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.31633036D-01-3.24462927D-01 4.80346855D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001172024 0.000253843 -0.000727105 - 2 8 -0.001187820 -0.000884254 0.000886270 - 3 6 0.000416872 0.000160421 -0.000006286 - 4 6 -0.000057465 0.000308117 0.000182479 - 5 1 0.000065758 -0.000028703 -0.000074310 - 6 1 0.000234080 -0.000021859 0.000063784 - 7 1 -0.000094574 -0.000088605 0.000093779 - 8 1 -0.000205817 0.000173996 0.000069553 - 9 1 0.000030084 -0.000109166 0.000011948 - 10 1 -0.000350426 0.000704029 -0.000222243 - 11 1 -0.000022716 -0.000467820 -0.000277869 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001187820 RMS 0.000441300 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001114354 -0.000640405 -0.000561119 - 2 8 -0.001272737 0.001150033 0.000189374 - 3 6 0.000440856 -0.000071870 0.000006094 - 4 6 0.000042272 -0.000048914 0.000356872 - 5 1 0.000048076 -0.000036078 -0.000084006 - 6 1 0.000226252 0.000081110 -0.000039633 - 7 1 -0.000103500 0.000120981 0.000015522 - 8 1 -0.000146354 -0.000066967 0.000227088 - 9 1 0.000002476 0.000078402 -0.000082534 - 10 1 -0.000181702 -0.000631703 0.000485574 - 11 1 -0.000169992 0.000065410 -0.000513232 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001272737 RMS 0.000441300 - Final forces over variables, Energy=-2.30711636D+02: - 6.28546092D-03-5.22411279D-04-2.33365742D-04-1.00211878D-05 - -8.90775591D-05 2.91152637D-05 1.39186288D-04 4.69834426D-05 - -1.12228225D-04-8.56253066D-04 9.95846631D-03-8.16381973D-03 - -2.28411937D-03 1.27084528D-04-1.32550584D-04 9.58943782D-05 - 7.50397202D-05-1.39526361D-04-3.26253397D-05 8.38725595D-04 - 3.95057925D-04-2.23725548D-03-4.23116805D-04 5.98652334D-04 - 8.90662899D-04-1.59614242D-03-5.77343872D-04 2.33384118D-03 - -2.31661015D-03 3.21627597D-04 3.35545562D-05 1.44126774D-04 - 2.30480223D-04-5.75928180D-05 5.29793995D-05 2.95683444D-04 - 7.61040294D-06 1.18182620D-04-6.32575774D-05-1.97597904D-05 - 2.44391166D-04 - Leave Link 716 at Thu May 23 14:12:03 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001500381 RMS 0.000527462 - Search for a saddle point. - Step number 41 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 38 39 40 41 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 - Eigenvalues --- -0.00736 0.00019 0.00257 0.00316 0.00479 - Eigenvalues --- 0.01479 0.03318 0.03633 0.04515 0.04559 - Eigenvalues --- 0.04843 0.09064 0.11538 0.11914 0.12494 - Eigenvalues --- 0.13464 0.16184 0.17288 0.29849 0.33726 - Eigenvalues --- 0.33922 0.34297 0.34903 0.35158 0.36636 - Eigenvalues --- 0.48621 0.52768 - Eigenvectors required to have negative eigenvalues: - D3 D2 A3 A2 A16 - 1 -0.66242 -0.50540 -0.35984 0.22852 0.21230 - D1 D14 D13 D15 A1 - 1 -0.14945 0.12530 0.12331 0.10861 0.09962 - RFO step: Lambda0=3.034322551D-05 Lambda=-3.81472356D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.870 - Iteration 1 RMS(Cart)= 0.10461930 RMS(Int)= 0.01954268 - Iteration 2 RMS(Cart)= 0.03432130 RMS(Int)= 0.00111637 - Iteration 3 RMS(Cart)= 0.00133328 RMS(Int)= 0.00023950 - Iteration 4 RMS(Cart)= 0.00000135 RMS(Int)= 0.00023949 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023949 - ITry= 1 IFail=0 DXMaxC= 4.61D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47170 0.00125 0.00000 0.00182 0.00182 2.47352 - R2 1.83765 -0.00019 0.00000 -0.00003 -0.00003 1.83761 - R3 5.01106 -0.00035 0.00000 -0.22022 -0.22022 4.79084 - R4 2.87899 -0.00003 0.00000 0.00056 0.00056 2.87955 - R5 2.05979 -0.00003 0.00000 0.00000 0.00000 2.05979 - R6 2.05955 0.00009 0.00000 -0.00027 -0.00027 2.05928 - R7 2.05790 0.00008 0.00000 0.00043 0.00043 2.05833 - R8 2.05966 0.00011 0.00000 0.00054 0.00054 2.06020 - R9 2.05969 -0.00003 0.00000 -0.00008 -0.00008 2.05961 - R10 2.05866 -0.00057 0.00000 -0.00105 -0.00105 2.05761 - A1 1.83997 0.00150 0.00000 0.03490 0.03585 1.87582 - A2 1.59214 -0.00143 0.00000 -0.12208 -0.12119 1.47094 - A3 2.78739 -0.00008 0.00000 0.05998 0.06059 2.84797 - A4 1.94240 0.00010 0.00000 0.00184 0.00184 1.94424 - A5 1.93876 -0.00006 0.00000 0.00089 0.00089 1.93965 - A6 1.93880 0.00002 0.00000 -0.00263 -0.00263 1.93616 - A7 1.88116 0.00002 0.00000 0.00025 0.00025 1.88141 - A8 1.88683 -0.00007 0.00000 -0.00081 -0.00081 1.88602 - A9 1.87314 -0.00003 0.00000 0.00045 0.00045 1.87359 - A10 1.93993 0.00039 0.00000 0.00348 0.00348 1.94342 - A11 1.94146 0.00029 0.00000 -0.00312 -0.00312 1.93834 - A12 1.94052 -0.00141 0.00000 -0.00413 -0.00413 1.93639 - A13 1.87815 -0.00019 0.00000 -0.00176 -0.00176 1.87639 - A14 1.88080 0.00040 0.00000 0.00328 0.00328 1.88408 - A15 1.88014 0.00057 0.00000 0.00249 0.00248 1.88262 - A16 2.40559 -0.00138 0.00000 0.13777 0.13777 2.54337 - D1 -2.51464 0.00013 0.00000 0.19595 0.19579 -2.31885 - D2 1.12499 0.00014 0.00000 -0.09751 -0.09787 1.02711 - D3 -1.41534 -0.00004 0.00000 0.07965 0.08002 -1.33532 - D4 1.08894 0.00006 0.00000 -0.03442 -0.03442 1.05452 - D5 -1.00358 -0.00015 0.00000 -0.03244 -0.03243 -1.03601 - D6 -3.09901 -0.00012 0.00000 -0.03071 -0.03071 -3.12972 - D7 -1.00723 -0.00000 0.00000 -0.03658 -0.03658 -1.04380 - D8 -3.09975 -0.00021 0.00000 -0.03459 -0.03459 -3.13433 - D9 1.08801 -0.00018 0.00000 -0.03286 -0.03287 1.05514 - D10 -3.09087 0.00006 0.00000 -0.03600 -0.03600 -3.12686 - D11 1.09980 -0.00016 0.00000 -0.03401 -0.03401 1.06579 - D12 -0.99563 -0.00012 0.00000 -0.03228 -0.03229 -1.02792 - D13 -0.53710 0.00018 0.00000 0.26053 0.26053 -0.27657 - D14 1.59285 0.00006 0.00000 0.26444 0.26443 1.85728 - D15 -2.66851 0.00033 0.00000 0.26532 0.26533 -2.40319 - Item Value Threshold Converged? - Maximum Force 0.001500 0.000450 NO - RMS Force 0.000527 0.000300 NO - Maximum Displacement 0.461126 0.001800 NO - RMS Displacement 0.136193 0.001200 NO - Predicted change in Energy=-2.342595D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:12:03 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.732217 -0.368768 -0.268639 - 2 8 0 1.304747 0.816569 -0.622956 - 3 6 0 -1.981367 0.138157 -0.362144 - 4 6 0 -1.528964 -0.448055 0.969635 - 5 1 0 -3.068293 0.190582 -0.424830 - 6 1 0 -1.628317 -0.465973 -1.197535 - 7 1 0 -1.586330 1.143963 -0.498892 - 8 1 0 -1.908534 -1.460790 1.106919 - 9 1 0 -1.888860 0.153004 1.804549 - 10 1 0 2.489501 -0.588284 -0.837795 - 11 1 0 -0.442419 -0.485978 1.029235 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308930 0.000000 - 3 C 3.749190 3.365533 0.000000 - 4 C 3.489256 3.487913 1.523794 0.000000 - 5 H 4.835511 4.422058 1.089994 2.172999 0.000000 - 6 H 3.487906 3.252372 1.089723 2.169520 1.761156 - 7 H 3.654330 2.912199 1.089220 2.166652 1.763700 - 8 H 4.042245 4.301629 2.172576 1.090208 2.533442 - 9 H 4.205063 4.065984 2.168717 1.089898 2.522420 - 10 H 0.972422 1.850246 4.554407 4.408461 5.627278 - 11 H 2.535203 2.734767 2.166527 1.088839 3.076890 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.755495 0.000000 - 8 H 2.525608 3.076879 0.000000 - 9 H 3.076284 2.525740 1.758239 0.000000 - 10 H 4.135312 4.441614 4.887320 5.167353 0.000000 - 11 H 2.522947 2.510062 1.762324 1.761137 3.477416 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 8.21D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.835194 -0.488539 0.259061 - 2 8 0 -1.582370 0.618888 -0.391309 - 3 6 0 1.723633 0.690694 0.234795 - 4 6 0 1.612869 -0.766218 -0.197740 - 5 1 0 2.764717 1.001024 0.323820 - 6 1 0 1.244447 0.851434 1.200217 - 7 1 0 1.235547 1.348098 -0.483531 - 8 1 0 2.086518 -1.431708 0.524294 - 9 1 0 2.098845 -0.927106 -1.159936 - 10 1 0 -2.678995 -0.366433 0.726710 - 11 1 0 0.570425 -1.064955 -0.295914 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9049825 2.5812455 2.3214616 - Leave Link 202 at Thu May 23 14:12:03 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 120.1227248626 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:12:04 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.21D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:12:04 2019, MaxMem= 671088640 cpu: 5.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:12:04 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999877 0.005933 -0.003159 0.014161 Ang= 1.80 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.653091473554 - Leave Link 401 at Thu May 23 14:12:05 2019, MaxMem= 671088640 cpu: 13.7 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.685936970603 - DIIS: error= 8.88D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.685936970603 IErMin= 1 ErrMin= 8.88D-03 - ErrMax= 8.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-02 BMatP= 7.15D-02 - IDIUse=3 WtCom= 9.11D-01 WtEn= 8.88D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.010 Goal= None Shift= 0.000 - Gap= 0.988 Goal= None Shift= 0.000 - GapD= 0.988 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=5.26D-04 MaxDP=1.09D-02 OVMax= 3.98D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.710054949330 Delta-E= -0.024117978727 Rises=F Damp=F - DIIS: error= 1.52D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.710054949330 IErMin= 2 ErrMin= 1.52D-03 - ErrMax= 1.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-03 BMatP= 7.15D-02 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 - Coeff-Com: -0.143D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.140D+00 0.114D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.58D-04 MaxDP=3.88D-03 DE=-2.41D-02 OVMax= 1.44D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711419194737 Delta-E= -0.001364245407 Rises=F Damp=F - DIIS: error= 1.17D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711419194737 IErMin= 3 ErrMin= 1.17D-03 - ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-04 BMatP= 2.61D-03 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 - Coeff-Com: -0.709D-01 0.445D+00 0.626D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.701D-01 0.439D+00 0.631D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.75D-05 MaxDP=2.01D-03 DE=-1.36D-03 OVMax= 6.39D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711549252456 Delta-E= -0.000130057720 Rises=F Damp=F - DIIS: error= 7.16D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711549252456 IErMin= 4 ErrMin= 7.16D-04 - ErrMax= 7.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-04 BMatP= 8.37D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.16D-03 - Coeff-Com: 0.503D-02-0.113D+00 0.365D+00 0.744D+00 - Coeff-En: 0.000D+00 0.000D+00 0.121D+00 0.879D+00 - Coeff: 0.499D-02-0.113D+00 0.363D+00 0.745D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.94D-05 MaxDP=9.71D-04 DE=-1.30D-04 OVMax= 3.83D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711614556255 Delta-E= -0.000065303799 Rises=F Damp=F - DIIS: error= 1.47D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711614556255 IErMin= 5 ErrMin= 1.47D-04 - ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 2.90D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 - Coeff-Com: 0.783D-02-0.789D-01 0.714D-01 0.262D+00 0.738D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.782D-02-0.787D-01 0.713D-01 0.262D+00 0.738D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.23D-06 MaxDP=2.96D-04 DE=-6.53D-05 OVMax= 1.85D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.711637064577 Delta-E= -0.000022508321 Rises=F Damp=F - DIIS: error= 7.87D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711637064577 IErMin= 1 ErrMin= 7.87D-05 - ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 2.75D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.23D-06 MaxDP=2.96D-04 DE=-2.25D-05 OVMax= 1.86D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.711639848433 Delta-E= -0.000002783857 Rises=F Damp=F - DIIS: error= 6.51D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711639848433 IErMin= 2 ErrMin= 6.51D-05 - ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 2.75D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.152D+00 0.848D+00 - Coeff: 0.152D+00 0.848D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.29D-06 MaxDP=1.92D-04 DE=-2.78D-06 OVMax= 1.36D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.711641333734 Delta-E= -0.000001485301 Rises=F Damp=F - DIIS: error= 6.03D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711641333734 IErMin= 3 ErrMin= 6.03D-05 - ErrMax= 6.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-07 BMatP= 1.12D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.307D+00 0.138D+00 0.117D+01 - Coeff: -0.307D+00 0.138D+00 0.117D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.30D-06 MaxDP=2.76D-04 DE=-1.49D-06 OVMax= 2.13D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.711643184322 Delta-E= -0.000001850588 Rises=F Damp=F - DIIS: error= 5.35D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711643184322 IErMin= 4 ErrMin= 5.35D-05 - ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-07 BMatP= 6.84D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.140D+00-0.552D+00-0.822D+00 0.223D+01 - Coeff: 0.140D+00-0.552D+00-0.822D+00 0.223D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.08D-05 MaxDP=5.36D-04 DE=-1.85D-06 OVMax= 3.77D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.711645470013 Delta-E= -0.000002285691 Rises=F Damp=F - DIIS: error= 3.66D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711645470013 IErMin= 5 ErrMin= 3.66D-05 - ErrMax= 3.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 3.73D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.166D+00-0.193D+00-0.665D+00 0.641D+00 0.105D+01 - Coeff: 0.166D+00-0.193D+00-0.665D+00 0.641D+00 0.105D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.65D-06 MaxDP=3.08D-04 DE=-2.29D-06 OVMax= 1.98D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.711646268049 Delta-E= -0.000000798035 Rises=F Damp=F - DIIS: error= 2.67D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711646268049 IErMin= 6 ErrMin= 2.67D-05 - ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.93D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.343D-01 0.540D+00 0.458D+00-0.237D+01 0.100D+01 0.140D+01 - Coeff: -0.343D-01 0.540D+00 0.458D+00-0.237D+01 0.100D+01 0.140D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.00D-05 MaxDP=5.33D-04 DE=-7.98D-07 OVMax= 3.53D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711646997103 Delta-E= -0.000000729054 Rises=F Damp=F - DIIS: error= 6.08D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711646997103 IErMin= 7 ErrMin= 6.08D-06 - ErrMax= 6.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 1.30D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.415D-01 0.206D+00 0.260D+00-0.861D+00 0.940D-01 0.497D+00 - Coeff-Com: 0.845D+00 - Coeff: -0.415D-01 0.206D+00 0.260D+00-0.861D+00 0.940D-01 0.497D+00 - Coeff: 0.845D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.14D-06 MaxDP=1.15D-04 DE=-7.29D-07 OVMax= 7.47D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711647033789 Delta-E= -0.000000036686 Rises=F Damp=F - DIIS: error= 1.69D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711647033789 IErMin= 8 ErrMin= 1.69D-06 - ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 1.43D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.835D-02-0.251D-01 0.564D-02 0.127D+00-0.143D+00-0.655D-01 - Coeff-Com: 0.192D+00 0.918D+00 - Coeff: -0.835D-02-0.251D-01 0.564D-02 0.127D+00-0.143D+00-0.655D-01 - Coeff: 0.192D+00 0.918D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.97D-07 MaxDP=2.52D-05 DE=-3.67D-08 OVMax= 1.67D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711647036475 Delta-E= -0.000000002685 Rises=F Damp=F - DIIS: error= 6.18D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711647036475 IErMin= 9 ErrMin= 6.18D-07 - ErrMax= 6.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 1.91D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.620D-02-0.379D-01-0.436D-01 0.166D+00-0.357D-01-0.958D-01 - Coeff-Com: -0.164D+00 0.169D+00 0.104D+01 - Coeff: 0.620D-02-0.379D-01-0.436D-01 0.166D+00-0.357D-01-0.958D-01 - Coeff: -0.164D+00 0.169D+00 0.104D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.53D-07 MaxDP=7.39D-06 DE=-2.69D-09 OVMax= 4.67D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711647036786 Delta-E= -0.000000000311 Rises=F Damp=F - DIIS: error= 2.72D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711647036786 IErMin=10 ErrMin= 2.72D-07 - ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 2.98D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.655D-03 0.983D-02 0.795D-02-0.442D-01 0.190D-01 0.289D-01 - Coeff-Com: 0.238D-02-0.108D+00-0.156D+00 0.124D+01 - Coeff: -0.655D-03 0.983D-02 0.795D-02-0.442D-01 0.190D-01 0.289D-01 - Coeff: 0.238D-02-0.108D+00-0.156D+00 0.124D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.65D-08 MaxDP=1.26D-06 DE=-3.11D-10 OVMax= 5.53D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711647036801 Delta-E= -0.000000000015 Rises=F Damp=F - DIIS: error= 1.37D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711647036801 IErMin=11 ErrMin= 1.37D-07 - ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-12 BMatP= 1.74D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.405D-03 0.833D-03 0.213D-02-0.322D-02-0.564D-02 0.643D-02 - Coeff-Com: 0.106D-01 0.152D-01-0.516D-01-0.276D+00 0.130D+01 - Coeff: -0.405D-03 0.833D-03 0.213D-02-0.322D-02-0.564D-02 0.643D-02 - Coeff: 0.106D-01 0.152D-01-0.516D-01-0.276D+00 0.130D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.96D-09 MaxDP=3.16D-07 DE=-1.50D-11 OVMax= 1.59D-06 - - SCF Done: E(UM062X) = -230.711647037 A.U. after 16 cycles - NFock= 16 Conv=0.70D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294928298518D+02 PE=-7.813872720113D+02 EE= 2.010600702601D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 14:12:46 2019, MaxMem= 671088640 cpu: 594.8 elap: 41.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.96D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711456 working-precision words and 3248 shell-pairs - IPart= 0 NShTot= 3248 NBatch= 60 AvBLen= 54.1 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462131 working-precision words and 3371 shell-pairs - PRISM was handed 33462131 working-precision words and 3371 shell-pairs - PRISM was handed 33462131 working-precision words and 3371 shell-pairs - PRISM was handed 33462131 working-precision words and 3371 shell-pairs - PRISM was handed 33462131 working-precision words and 3371 shell-pairs - PRISM was handed 33462131 working-precision words and 3371 shell-pairs - PRISM was handed 33462131 working-precision words and 3371 shell-pairs - PRISM was handed 33462131 working-precision words and 3371 shell-pairs - PRISM was handed 33462131 working-precision words and 3371 shell-pairs - PRISM was handed 33462131 working-precision words and 3371 shell-pairs - PRISM was handed 33462131 working-precision words and 3371 shell-pairs - PRISM was handed 33462131 working-precision words and 3371 shell-pairs - PRISM was handed 33462131 working-precision words and 3371 shell-pairs - PRISM was handed 33462131 working-precision words and 3371 shell-pairs - PRISM was handed 33462131 working-precision words and 3371 shell-pairs - PRISM was handed 33462131 working-precision words and 3371 shell-pairs - PRISM was handed 33462131 working-precision words and 3371 shell-pairs - PRISM was handed 33462131 working-precision words and 3371 shell-pairs - PRISM was handed 33462131 working-precision words and 3371 shell-pairs - PRISM was handed 33462131 working-precision words and 3371 shell-pairs - IPart= 0 NShTot= 204 NBatch= 58 AvBLen= 3.5 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 13 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 3 NShTot= 190 NBatch= 46 AvBLen= 4.1 - IPart= 11 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 4 NShTot= 181 NBatch= 37 AvBLen= 4.9 - IPart= 2 NShTot= 194 NBatch= 49 AvBLen= 4.0 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 6 NShTot= 173 NBatch= 31 AvBLen= 5.6 - IPart= 14 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 7 NShTot= 170 NBatch= 28 AvBLen= 6.1 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 15 NShTot= 153 NBatch= 23 AvBLen= 6.7 - IPart= 1 NShTot= 201 NBatch= 56 AvBLen= 3.6 - IPart= 10 NShTot= 164 NBatch= 26 AvBLen= 6.3 - IPart= 8 NShTot= 167 NBatch= 28 AvBLen= 6.0 - IPart= 9 NShTot= 166 NBatch= 28 AvBLen= 5.9 - IPart= 12 NShTot= 157 NBatch= 24 AvBLen= 6.5 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476507 working-precision words and 3098 shell-pairs - PRISM was handed 33476507 working-precision words and 3098 shell-pairs - PRISM was handed 33476507 working-precision words and 3098 shell-pairs - PRISM was handed 33476507 working-precision words and 3098 shell-pairs - PRISM was handed 33476507 working-precision words and 3098 shell-pairs - PRISM was handed 33476507 working-precision words and 3098 shell-pairs - PRISM was handed 33476507 working-precision words and 3098 shell-pairs - PRISM was handed 33476507 working-precision words and 3098 shell-pairs - PRISM was handed 33476507 working-precision words and 3098 shell-pairs - PRISM was handed 33476507 working-precision words and 3098 shell-pairs - PRISM was handed 33476507 working-precision words and 3098 shell-pairs - PRISM was handed 33476507 working-precision words and 3098 shell-pairs - PRISM was handed 33476507 working-precision words and 3098 shell-pairs - PRISM was handed 33476507 working-precision words and 3098 shell-pairs - PRISM was handed 33476507 working-precision words and 3098 shell-pairs - PRISM was handed 33476507 working-precision words and 3098 shell-pairs - PRISM was handed 33476507 working-precision words and 3098 shell-pairs - PRISM was handed 33476507 working-precision words and 3098 shell-pairs - PRISM was handed 33476507 working-precision words and 3098 shell-pairs - PRISM was handed 33476507 working-precision words and 3098 shell-pairs - IPart= 4 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 11 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 14 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 8 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 7 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 13 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 16 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 1 NShTot= 2002 NBatch= 182 AvBLen= 11.0 - IPart= 0 NShTot= 2090 NBatch= 190 AvBLen= 11.0 - IPart= 9 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 17 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 3 NShTot= 1903 NBatch= 173 AvBLen= 11.0 - IPart= 12 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 18 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 5 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 10 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 19 NShTot= 1485 NBatch= 135 AvBLen= 11.0 - IPart= 2 NShTot= 1958 NBatch= 178 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.914510955059D-01 Y= -1.973115002051D-01 Z= 4.964199066106D-01 - I= 1 X= -1.980881760753D+00 Y= -8.900081421405D+00 Z= 3.561668345311D+00 - I= 2 X= -9.132115643065D-01 Y= 9.482892388085D+00 Z= -5.842747089209D+00 - I= 3 X= 2.571542671921D+00 Y= 2.199936640540D+00 Z= 8.151628407107D-01 - I= 4 X= 2.371935345153D+00 Y= -2.395384564429D+00 Z= -5.927877096577D-01 - I= 5 X= 2.807467235550D+00 Y= 1.094715718980D+00 Z= 3.088155197327D-01 - I= 6 X= -8.765503242983D-01 Y= 7.969154705890D-01 Z= 2.591426447100D+00 - I= 7 X= -8.928561294292D-01 Y= 2.092905159048D+00 Z= -1.718105904297D+00 - I= 8 X= 1.372989387427D+00 Y= -2.023654364480D+00 Z= 1.664146162423D+00 - I= 9 X= 1.403083820092D+00 Y= -7.792778733563D-01 Z= -2.489622334186D+00 - I= 10 X= -3.579095386871D+00 Y= -2.761591508059D-01 Z= 2.131690050295D+00 - I= 11 X= -2.284423294485D+00 Y= -1.292808002766D+00 Z= -4.296463282228D-01 - Leave Link 701 at Thu May 23 14:12:47 2019, MaxMem= 671088640 cpu: 5.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:12:47 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670733830 working-precision words and 3254 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5295885 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472196 working-precision words and 3254 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472196 working-precision words and 3254 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472196 working-precision words and 3254 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472196 working-precision words and 3254 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472196 working-precision words and 3254 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472196 working-precision words and 3254 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472196 working-precision words and 3254 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472196 working-precision words and 3254 shell-pairs - PrismC was handed 33472196 working-precision words and 3254 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472196 working-precision words and 3254 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472196 working-precision words and 3254 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472196 working-precision words and 3254 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472196 working-precision words and 3254 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472196 working-precision words and 3254 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472196 working-precision words and 3254 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472196 working-precision words and 3254 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472196 working-precision words and 3254 shell-pairs - PrismC was handed 33472196 working-precision words and 3254 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472196 working-precision words and 3254 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472196 working-precision words and 3254 shell-pairs - IPart= 2 NShTot= 331313 NShNF= 331313 NShFF= 0 MinMC= 7 - NShCPU= 331313 NBCPU= 6994 AvBCPU= 47.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 170109 NShNF= 170109 NShFF= 0 MinMC= 7 - NShCPU= 170109 NBCPU= 4407 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 229258 NShNF= 229258 NShFF= 0 MinMC= 7 - NShCPU= 229258 NBCPU= 5046 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 208579 NShNF= 208579 NShFF= 0 MinMC= 7 - NShCPU= 208579 NBCPU= 4040 AvBCPU= 51.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 312546 NShNF= 312546 NShFF= 0 MinMC= 7 - NShCPU= 312546 NBCPU= 7075 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 222260 NShNF= 222260 NShFF= 0 MinMC= 7 - NShCPU= 222260 NBCPU= 4822 AvBCPU= 46.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 175771 NShNF= 175771 NShFF= 0 MinMC= 7 - NShCPU= 175771 NBCPU= 4341 AvBCPU= 40.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 217366 NShNF= 217366 NShFF= 0 MinMC= 7 - NShCPU= 217366 NBCPU= 5124 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 162197 NShNF= 162197 NShFF= 0 MinMC= 7 - NShCPU= 162197 NBCPU= 4163 AvBCPU= 39.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 207957 NShNF= 207957 NShFF= 0 MinMC= 7 - NShCPU= 207957 NBCPU= 4678 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 171228 NShNF= 171228 NShFF= 0 MinMC= 7 - NShCPU= 171228 NBCPU= 4488 AvBCPU= 38.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 201307 NShNF= 201307 NShFF= 0 MinMC= 7 - NShCPU= 201307 NBCPU= 4982 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 157256 NShNF= 157256 NShFF= 0 MinMC= 7 - NShCPU= 157256 NBCPU= 4248 AvBCPU= 37.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 151863 NShNF= 151863 NShFF= 0 MinMC= 7 - NShCPU= 151863 NBCPU= 4026 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 170931 NShNF= 170931 NShFF= 0 MinMC= 7 - NShCPU= 170931 NBCPU= 4489 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 226088 NShNF= 226088 NShFF= 0 MinMC= 7 - NShCPU= 226088 NBCPU= 4893 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 220204 NShNF= 220204 NShFF= 0 MinMC= 7 - NShCPU= 220204 NBCPU= 4800 AvBCPU= 45.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 142764 NShNF= 142764 NShFF= 0 MinMC= 7 - NShCPU= 142764 NBCPU= 4071 AvBCPU= 35.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 248839 NShNF= 248839 NShFF= 0 MinMC= 7 - NShCPU= 248839 NBCPU= 5415 AvBCPU= 46.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 227616 NShNF= 227616 NShFF= 0 MinMC= 7 - NShCPU= 227616 NBCPU= 4917 AvBCPU= 46.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5701633 LenVP= 33472197 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 0 13124 of 15270 points in 14 batches and 80 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10476 of 11744 points in 11 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11875 of 13640 points in 14 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 9541 of 10724 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10175 of 11048 points in 11 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 8985 of 10198 points in 12 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9450 of 10128 points in 9 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10978 of 11730 points in 10 batches and 43 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 16501 of 17348 points in 13 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10834 of 11414 points in 10 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11235 of 11982 points in 11 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11805 of 12720 points in 9 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 9237 of 10072 points in 10 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10602 of 11708 points in 12 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 8865 of 9496 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 18041 of 20018 points in 20 batches and 121 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9814 of 10388 points in 9 batches and 43 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 8358 of 8878 points in 9 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 12593 of 15400 points in 14 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 12846 of 13752 points in 12 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.914510955059D-01 Y= -1.973115002051D-01 Z= 4.964199066106D-01 - I= 1 X= -3.042883894005D-03 Y= 2.526739466042D-03 Z= 7.290480532181D-04 - I= 2 X= 2.676764240538D-03 Y= 1.013577783951D-03 Z= -2.202056323240D-03 - I= 3 X= 4.309415616932D-04 Y= 2.236211454494D-04 Z= 2.944268285594D-04 - I= 4 X= -4.369326911831D-04 Y= 4.349495870137D-06 Z= 1.294564930228D-04 - I= 5 X= 4.515872241173D-05 Y= -4.791341985833D-06 Z= -1.304671559601D-04 - I= 6 X= 1.541218230353D-04 Y= 2.390632690363D-05 Z= -3.112508038732D-04 - I= 7 X= -8.272336067594D-05 Y= 4.935609377243D-05 Z= 6.663896708581D-05 - I= 8 X= 4.895556668338D-05 Y= -1.428378217616D-04 Z= -6.902049503998D-05 - I= 9 X= 1.761453365992D-04 Y= 1.702496239042D-05 Z= 7.210349770181D-05 - I= 10 X= 3.373119402088D-04 Y= -3.683556089524D-03 Z= 1.313411646360D-03 - I= 11 X= -3.068592453483D-04 Y= -2.739002099150D-05 Z= 1.077092921231D-04 - Leave Link 703 at Thu May 23 14:12:51 2019, MaxMem= 671088640 cpu: 89.8 elap: 4.5 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.91451096D-01-1.97311500D-01 4.96419907D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.003042884 0.002526739 0.000729048 - 2 8 0.002676764 0.001013578 -0.002202056 - 3 6 0.000430942 0.000223621 0.000294427 - 4 6 -0.000436933 0.000004349 0.000129456 - 5 1 0.000045159 -0.000004791 -0.000130467 - 6 1 0.000154122 0.000023906 -0.000311251 - 7 1 -0.000082723 0.000049356 0.000066639 - 8 1 0.000048956 -0.000142838 -0.000069020 - 9 1 0.000176145 0.000017025 0.000072103 - 10 1 0.000337312 -0.003683556 0.001313412 - 11 1 -0.000306859 -0.000027390 0.000107709 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003683556 RMS 0.001173942 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.002367308 -0.001270792 0.002992658 - 2 8 0.002640205 -0.002139338 -0.001222296 - 3 6 0.000491304 0.000115635 0.000260102 - 4 6 -0.000413897 0.000064545 0.000179474 - 5 1 0.000032217 -0.000093852 -0.000096114 - 6 1 0.000129523 -0.000242962 -0.000213061 - 7 1 -0.000064602 0.000013715 0.000096739 - 8 1 0.000011701 0.000041428 -0.000160343 - 9 1 0.000181075 0.000057513 0.000020497 - 10 1 -0.000344463 0.003376517 -0.001971775 - 11 1 -0.000295754 0.000077592 0.000114118 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003376517 RMS 0.001173942 - Final forces over variables, Energy=-2.30711647D+02: - 1.25157240D-03-1.88501862D-04-3.47930177D-04-3.35993203D-05 - -3.48354911D-05 8.81229599D-05 8.23772880D-05 1.11102342D-04 - -2.70702457D-05-5.65178035D-04 1.50038084D-03-1.42985451D-03 - -7.77904999D-05 1.04721204D-04-5.82162752D-05 2.29648761D-05 - 2.16132434D-05-6.87556912D-05-2.73940803D-05 3.92546233D-04 - 2.86619141D-04-1.41434507D-03-1.91755496D-04 4.00314439D-04 - 5.73271374D-04-1.38029838D-03 1.27559429D-04 1.40262103D-04 - -4.38289799D-05 5.78119505D-05-1.54871648D-04-1.21330895D-04 - -6.40144344D-07-2.13323742D-04-1.79782989D-04 5.70851576D-05 - -1.55598440D-04-1.22057688D-04 1.82994864D-04 5.51589402D-05 - 3.28333605D-04 - Leave Link 716 at Thu May 23 14:12:51 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.004020692 RMS 0.000958680 - Search for a saddle point. - Step number 42 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 39 41 42 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00508 0.00046 0.00255 0.00303 0.00466 - Eigenvalues --- 0.01549 0.03135 0.03626 0.04515 0.04559 - Eigenvalues --- 0.04800 0.09057 0.11537 0.11912 0.12283 - Eigenvalues --- 0.13445 0.16181 0.17295 0.29847 0.33726 - Eigenvalues --- 0.33922 0.34297 0.34903 0.35158 0.36636 - Eigenvalues --- 0.48603 0.52749 - Eigenvectors required to have negative eigenvalues: - D3 D2 A3 A2 D1 - 1 -0.70308 -0.48873 -0.37476 0.24929 -0.18770 - A16 A1 D13 D14 R3 - 1 0.13227 0.05683 0.04882 0.04687 0.04094 - RFO step: Lambda0=1.137951182D-04 Lambda=-3.55281945D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.05521663 RMS(Int)= 0.00363254 - Iteration 2 RMS(Cart)= 0.00211035 RMS(Int)= 0.00011539 - Iteration 3 RMS(Cart)= 0.00000894 RMS(Int)= 0.00011512 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011512 - ITry= 1 IFail=0 DXMaxC= 2.39D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47352 -0.00247 0.00000 -0.00053 -0.00053 2.47298 - R2 1.83761 0.00012 0.00000 -0.00026 -0.00026 1.83736 - R3 4.79084 0.00004 0.00000 0.12144 0.12144 4.91228 - R4 2.87955 -0.00030 0.00000 -0.00104 -0.00104 2.87851 - R5 2.05979 -0.00003 0.00000 0.00012 0.00012 2.05991 - R6 2.05928 0.00034 0.00000 0.00001 0.00001 2.05929 - R7 2.05833 -0.00002 0.00000 -0.00021 -0.00021 2.05812 - R8 2.06020 -0.00006 0.00000 -0.00039 -0.00039 2.05981 - R9 2.05961 -0.00001 0.00000 -0.00006 -0.00006 2.05954 - R10 2.05761 -0.00037 0.00000 0.00033 0.00033 2.05794 - A1 1.87582 -0.00402 0.00000 -0.02707 -0.02694 1.84888 - A2 1.47094 0.00243 0.00000 0.05855 0.05859 1.52953 - A3 2.84797 0.00207 0.00000 -0.04285 -0.04284 2.80513 - A4 1.94424 0.00010 0.00000 -0.00114 -0.00114 1.94310 - A5 1.93965 -0.00011 0.00000 0.00022 0.00022 1.93987 - A6 1.93616 -0.00006 0.00000 0.00090 0.00090 1.93706 - A7 1.88141 -0.00003 0.00000 -0.00020 -0.00020 1.88121 - A8 1.88602 0.00000 0.00000 -0.00019 -0.00019 1.88582 - A9 1.87359 0.00010 0.00000 0.00043 0.00043 1.87402 - A10 1.94342 0.00008 0.00000 0.00098 0.00098 1.94440 - A11 1.93834 0.00041 0.00000 0.00048 0.00048 1.93882 - A12 1.93639 -0.00114 0.00000 -0.00156 -0.00156 1.93483 - A13 1.87639 -0.00002 0.00000 0.00180 0.00180 1.87819 - A14 1.88408 0.00041 0.00000 0.00128 0.00128 1.88536 - A15 1.88262 0.00031 0.00000 -0.00298 -0.00299 1.87963 - A16 2.54337 -0.00148 0.00000 -0.04704 -0.04704 2.49632 - D1 -2.31885 0.00014 0.00000 -0.00792 -0.00831 -2.32716 - D2 1.02711 -0.00056 0.00000 -0.09723 -0.09766 0.92945 - D3 -1.33532 0.00057 0.00000 -0.10186 -0.10143 -1.43676 - D4 1.05452 0.00010 0.00000 -0.01253 -0.01253 1.04200 - D5 -1.03601 -0.00020 0.00000 -0.01578 -0.01578 -1.05179 - D6 -3.12972 -0.00010 0.00000 -0.01130 -0.01130 -3.14102 - D7 -1.04380 0.00014 0.00000 -0.01165 -0.01165 -1.05546 - D8 -3.13433 -0.00016 0.00000 -0.01491 -0.01491 3.13395 - D9 1.05514 -0.00006 0.00000 -0.01043 -0.01043 1.04471 - D10 -3.12686 0.00013 0.00000 -0.01293 -0.01293 -3.13979 - D11 1.06579 -0.00017 0.00000 -0.01618 -0.01618 1.04961 - D12 -1.02792 -0.00008 0.00000 -0.01170 -0.01170 -1.03962 - D13 -0.27657 0.00016 0.00000 -0.00237 -0.00236 -0.27894 - D14 1.85728 -0.00019 0.00000 -0.00128 -0.00128 1.85600 - D15 -2.40319 0.00015 0.00000 -0.00006 -0.00007 -2.40325 - Item Value Threshold Converged? - Maximum Force 0.004021 0.000450 NO - RMS Force 0.000959 0.000300 NO - Maximum Displacement 0.239469 0.001800 NO - RMS Displacement 0.055284 0.001200 NO - Predicted change in Energy=-1.238599D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:12:51 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.741380 -0.338009 -0.273599 - 2 8 0 1.305270 0.800285 -0.749677 - 3 6 0 -1.960483 0.144299 -0.349595 - 4 6 0 -1.553685 -0.457617 0.989243 - 5 1 0 -3.044865 0.184575 -0.453146 - 6 1 0 -1.568391 -0.442598 -1.179851 - 7 1 0 -1.573521 1.156800 -0.455739 - 8 1 0 -1.936052 -1.472114 1.101935 - 9 1 0 -1.939840 0.134385 1.818834 - 10 1 0 2.493034 -0.591946 -0.835627 - 11 1 0 -0.469466 -0.493632 1.084769 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308647 0.000000 - 3 C 3.733923 3.354925 0.000000 - 4 C 3.530798 3.574883 1.523244 0.000000 - 5 H 4.818036 4.403487 1.090060 2.171754 0.000000 - 6 H 3.433193 3.160337 1.089729 2.169196 1.761085 - 7 H 3.640906 2.915637 1.089111 2.166727 1.763542 - 8 H 4.086783 4.370176 2.172632 1.090004 2.528313 - 9 H 4.260612 4.191827 2.168550 1.089864 2.526954 - 10 H 0.972287 1.832070 4.540054 4.441185 5.605140 - 11 H 2.599466 2.861661 2.165060 1.089015 3.075358 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.755687 0.000000 - 8 H 2.530144 3.077169 0.000000 - 9 H 3.076198 2.520556 1.759204 0.000000 - 10 H 4.078721 4.442893 4.913821 5.217671 0.000000 - 11 H 2.517686 2.513170 1.763121 1.759334 3.531854 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 4.75D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.831262 -0.525701 0.214905 - 2 8 0 -1.615396 0.638864 -0.341643 - 3 6 0 1.692348 0.709756 0.214526 - 4 6 0 1.669618 -0.761779 -0.178338 - 5 1 0 2.713037 1.070003 0.343550 - 6 1 0 1.160198 0.874881 1.151040 - 7 1 0 1.211294 1.323847 -0.545502 - 8 1 0 2.147965 -1.383101 0.578797 - 9 1 0 2.195456 -0.924658 -1.118959 - 10 1 0 -2.673294 -0.440799 0.693566 - 11 1 0 0.646812 -1.113341 -0.305719 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8523530 2.5632096 2.2800132 - Leave Link 202 at Thu May 23 14:12:51 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.8285476697 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:12:52 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.19D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:12:52 2019, MaxMem= 671088640 cpu: 5.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:12:52 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999965 -0.002338 0.001762 -0.007793 Ang= -0.95 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.653061993592 - Leave Link 401 at Thu May 23 14:12:53 2019, MaxMem= 671088640 cpu: 13.2 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.706081557983 - DIIS: error= 3.88D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.706081557983 IErMin= 1 ErrMin= 3.88D-03 - ErrMax= 3.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-02 BMatP= 1.34D-02 - IDIUse=3 WtCom= 9.61D-01 WtEn= 3.88D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.009 Goal= None Shift= 0.000 - Gap= 0.987 Goal= None Shift= 0.000 - GapD= 0.987 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.37D-04 MaxDP=6.81D-03 OVMax= 2.44D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711286604446 Delta-E= -0.005205046463 Rises=F Damp=F - DIIS: error= 1.06D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711286604446 IErMin= 2 ErrMin= 1.06D-03 - ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-04 BMatP= 1.34D-02 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 - Coeff-Com: -0.172D+00 0.117D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.170D+00 0.117D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.83D-05 MaxDP=2.21D-03 DE=-5.21D-03 OVMax= 1.06D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711665989524 Delta-E= -0.000379385078 Rises=F Damp=F - DIIS: error= 4.87D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711665989524 IErMin= 3 ErrMin= 4.87D-04 - ErrMax= 4.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 6.25D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.87D-03 - Coeff-Com: -0.710D-01 0.367D+00 0.704D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.706D-01 0.365D+00 0.705D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.30D-05 MaxDP=8.58D-04 DE=-3.79D-04 OVMax= 3.34D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711693474610 Delta-E= -0.000027485086 Rises=F Damp=F - DIIS: error= 3.79D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711693474610 IErMin= 4 ErrMin= 3.79D-04 - ErrMax= 3.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-05 BMatP= 1.45D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 - Coeff-Com: 0.120D-01-0.156D+00 0.450D+00 0.694D+00 - Coeff-En: 0.000D+00 0.000D+00 0.622D-01 0.938D+00 - Coeff: 0.120D-01-0.155D+00 0.448D+00 0.695D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.53D-05 MaxDP=5.23D-04 DE=-2.75D-05 OVMax= 2.45D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711715390927 Delta-E= -0.000021916317 Rises=F Damp=F - DIIS: error= 1.06D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711715390927 IErMin= 5 ErrMin= 1.06D-04 - ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-06 BMatP= 8.35D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 - Coeff-Com: 0.875D-02-0.549D-01-0.322D-01 0.702D-01 0.101D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.874D-02-0.549D-01-0.321D-01 0.701D-01 0.101D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.15D-06 MaxDP=2.56D-04 DE=-2.19D-05 OVMax= 2.21D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.711737661234 Delta-E= -0.000022270307 Rises=F Damp=F - DIIS: error= 6.78D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711737661234 IErMin= 1 ErrMin= 6.78D-05 - ErrMax= 6.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 1.54D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.15D-06 MaxDP=2.56D-04 DE=-2.23D-05 OVMax= 1.65D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.711739616945 Delta-E= -0.000001955711 Rises=F Damp=F - DIIS: error= 5.81D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711739616945 IErMin= 2 ErrMin= 5.81D-05 - ErrMax= 5.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-07 BMatP= 1.54D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.105D-01 0.101D+01 - Coeff: -0.105D-01 0.101D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.34D-06 MaxDP=1.98D-04 DE=-1.96D-06 OVMax= 1.46D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.711740960049 Delta-E= -0.000001343104 Rises=F Damp=F - DIIS: error= 5.33D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711740960049 IErMin= 3 ErrMin= 5.33D-05 - ErrMax= 5.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-07 BMatP= 7.00D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.311D+00 0.318D+00 0.993D+00 - Coeff: -0.311D+00 0.318D+00 0.993D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.99D-06 MaxDP=2.60D-04 DE=-1.34D-06 OVMax= 1.72D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.711742283388 Delta-E= -0.000001323338 Rises=F Damp=F - DIIS: error= 4.72D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711742283388 IErMin= 4 ErrMin= 4.72D-05 - ErrMax= 4.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-07 BMatP= 5.24D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.945D-01-0.643D+00 0.263D+00 0.147D+01 - Coeff: -0.945D-01-0.643D+00 0.263D+00 0.147D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.29D-06 MaxDP=4.15D-04 DE=-1.32D-06 OVMax= 2.89D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.711743947296 Delta-E= -0.000001663908 Rises=F Damp=F - DIIS: error= 3.38D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711743947296 IErMin= 5 ErrMin= 3.38D-05 - ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 3.42D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.166D+00-0.763D+00-0.551D+00 0.119D+01 0.956D+00 - Coeff: 0.166D+00-0.763D+00-0.551D+00 0.119D+01 0.956D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.29D-06 MaxDP=4.34D-04 DE=-1.66D-06 OVMax= 2.90D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.711745014197 Delta-E= -0.000001066902 Rises=F Damp=F - DIIS: error= 2.07D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711745014197 IErMin= 6 ErrMin= 2.07D-05 - ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-08 BMatP= 2.38D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.149D-01 0.592D+00-0.335D-01-0.122D+01-0.232D+00 0.188D+01 - Coeff: 0.149D-01 0.592D+00-0.335D-01-0.122D+01-0.232D+00 0.188D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.49D-06 MaxDP=3.99D-04 DE=-1.07D-06 OVMax= 2.62D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711745464242 Delta-E= -0.000000450045 Rises=F Damp=F - DIIS: error= 5.91D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711745464242 IErMin= 7 ErrMin= 5.91D-06 - ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-09 BMatP= 6.42D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.413D-01 0.349D+00 0.146D+00-0.629D+00-0.320D+00 0.485D+00 - Coeff-Com: 0.101D+01 - Coeff: -0.413D-01 0.349D+00 0.146D+00-0.629D+00-0.320D+00 0.485D+00 - Coeff: 0.101D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.34D-06 MaxDP=1.29D-04 DE=-4.50D-07 OVMax= 8.15D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711745499334 Delta-E= -0.000000035091 Rises=F Damp=F - DIIS: error= 9.33D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711745499334 IErMin= 8 ErrMin= 9.33D-07 - ErrMax= 9.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-10 BMatP= 8.86D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.107D-01 0.283D-01 0.399D-01-0.425D-01-0.563D-01-0.497D-01 - Coeff-Com: 0.247D+00 0.844D+00 - Coeff: -0.107D-01 0.283D-01 0.399D-01-0.425D-01-0.563D-01-0.497D-01 - Coeff: 0.247D+00 0.844D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.46D-07 MaxDP=1.32D-05 DE=-3.51D-08 OVMax= 8.22D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711745499974 Delta-E= -0.000000000641 Rises=F Damp=F - DIIS: error= 2.83D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711745499974 IErMin= 9 ErrMin= 2.83D-07 - ErrMax= 2.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-11 BMatP= 7.51D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.456D-02-0.523D-01-0.141D-01 0.967D-01 0.381D-01-0.968D-01 - Coeff-Com: -0.108D+00 0.201D+00 0.931D+00 - Coeff: 0.456D-02-0.523D-01-0.141D-01 0.967D-01 0.381D-01-0.968D-01 - Coeff: -0.108D+00 0.201D+00 0.931D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.62D-08 MaxDP=3.77D-06 DE=-6.41D-10 OVMax= 1.89D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711745500022 Delta-E= -0.000000000048 Rises=F Damp=F - DIIS: error= 6.19D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711745500022 IErMin=10 ErrMin= 6.19D-08 - ErrMax= 6.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-12 BMatP= 9.22D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.764D-03-0.398D-02-0.323D-02 0.776D-02 0.434D-02-0.130D-02 - Coeff-Com: -0.163D-01-0.316D-01 0.238D-01 0.102D+01 - Coeff: 0.764D-03-0.398D-02-0.323D-02 0.776D-02 0.434D-02-0.130D-02 - Coeff: -0.163D-01-0.316D-01 0.238D-01 0.102D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.34D-08 MaxDP=6.16D-07 DE=-4.75D-11 OVMax= 3.45D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711745500021 Delta-E= 0.000000000001 Rises=F Damp=F - DIIS: error= 2.66D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=10 EnMin= -230.711745500022 IErMin=11 ErrMin= 2.66D-08 - ErrMax= 2.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-13 BMatP= 3.35D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.323D-03 0.475D-02 0.722D-03-0.831D-02-0.358D-02 0.100D-01 - Coeff-Com: 0.852D-02-0.268D-01-0.983D-01 0.190D+00 0.923D+00 - Coeff: -0.323D-03 0.475D-02 0.722D-03-0.831D-02-0.358D-02 0.100D-01 - Coeff: 0.852D-02-0.268D-01-0.983D-01 0.190D+00 0.923D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.69D-09 MaxDP=1.53D-07 DE= 1.31D-12 OVMax= 7.54D-07 - - SCF Done: E(UM062X) = -230.711745500 A.U. after 16 cycles - NFock= 16 Conv=0.37D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294991232129D+02 PE=-7.808014153897D+02 EE= 2.007619990072D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 14:13:34 2019, MaxMem= 671088640 cpu: 594.0 elap: 41.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.69D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711798 working-precision words and 3244 shell-pairs - IPart= 0 NShTot= 3244 NBatch= 62 AvBLen= 52.3 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462314 working-precision words and 3370 shell-pairs - PRISM was handed 33462314 working-precision words and 3370 shell-pairs - PRISM was handed 33462314 working-precision words and 3370 shell-pairs - PRISM was handed 33462314 working-precision words and 3370 shell-pairs - PRISM was handed 33462314 working-precision words and 3370 shell-pairs - PRISM was handed 33462314 working-precision words and 3370 shell-pairs - PRISM was handed 33462314 working-precision words and 3370 shell-pairs - PRISM was handed 33462314 working-precision words and 3370 shell-pairs - PRISM was handed 33462314 working-precision words and 3370 shell-pairs - PRISM was handed 33462314 working-precision words and 3370 shell-pairs - PRISM was handed 33462314 working-precision words and 3370 shell-pairs - PRISM was handed 33462314 working-precision words and 3370 shell-pairs - PRISM was handed 33462314 working-precision words and 3370 shell-pairs - PRISM was handed 33462314 working-precision words and 3370 shell-pairs - PRISM was handed 33462314 working-precision words and 3370 shell-pairs - PRISM was handed 33462314 working-precision words and 3370 shell-pairs - PRISM was handed 33462314 working-precision words and 3370 shell-pairs - PRISM was handed 33462314 working-precision words and 3370 shell-pairs - PRISM was handed 33462314 working-precision words and 3370 shell-pairs - PRISM was handed 33462314 working-precision words and 3370 shell-pairs - IPart= 0 NShTot= 205 NBatch= 59 AvBLen= 3.5 - IPart= 2 NShTot= 194 NBatch= 49 AvBLen= 4.0 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 12 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 14 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 10 NShTot= 162 NBatch= 26 AvBLen= 6.2 - IPart= 15 NShTot= 153 NBatch= 23 AvBLen= 6.7 - IPart= 1 NShTot= 203 NBatch= 57 AvBLen= 3.6 - IPart= 5 NShTot= 179 NBatch= 35 AvBLen= 5.1 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 4 NShTot= 180 NBatch= 36 AvBLen= 5.0 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 11 NShTot= 158 NBatch= 25 AvBLen= 6.3 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 3 NShTot= 190 NBatch= 46 AvBLen= 4.1 - IPart= 9 NShTot= 167 NBatch= 28 AvBLen= 6.0 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 6 NShTot= 173 NBatch= 31 AvBLen= 5.6 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476750 working-precision words and 3094 shell-pairs - PRISM was handed 33476750 working-precision words and 3094 shell-pairs - PRISM was handed 33476750 working-precision words and 3094 shell-pairs - PRISM was handed 33476750 working-precision words and 3094 shell-pairs - PRISM was handed 33476750 working-precision words and 3094 shell-pairs - PRISM was handed 33476750 working-precision words and 3094 shell-pairs - PRISM was handed 33476750 working-precision words and 3094 shell-pairs - PRISM was handed 33476750 working-precision words and 3094 shell-pairs - PRISM was handed 33476750 working-precision words and 3094 shell-pairs - PRISM was handed 33476750 working-precision words and 3094 shell-pairs - PRISM was handed 33476750 working-precision words and 3094 shell-pairs - PRISM was handed 33476750 working-precision words and 3094 shell-pairs - PRISM was handed 33476750 working-precision words and 3094 shell-pairs - PRISM was handed 33476750 working-precision words and 3094 shell-pairs - PRISM was handed 33476750 working-precision words and 3094 shell-pairs - PRISM was handed 33476750 working-precision words and 3094 shell-pairs - PRISM was handed 33476750 working-precision words and 3094 shell-pairs - PRISM was handed 33476750 working-precision words and 3094 shell-pairs - PRISM was handed 33476750 working-precision words and 3094 shell-pairs - PRISM was handed 33476750 working-precision words and 3094 shell-pairs - IPart= 1 NShTot= 2035 NBatch= 185 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 15 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 7 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 0 NShTot= 2090 NBatch= 190 AvBLen= 11.0 - IPart= 14 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 10 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 18 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 19 NShTot= 1485 NBatch= 135 AvBLen= 11.0 - IPart= 11 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 12 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 4 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 13 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 5 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 16 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 3 NShTot= 1903 NBatch= 173 AvBLen= 11.0 - IPart= 17 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 9 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 8 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 2 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.736065155904D-01 Y= -2.471169785885D-01 Z= 4.799713944816D-01 - I= 1 X= -1.650667575441D+00 Y= -9.321056665291D+00 Z= 2.784541164076D+00 - I= 2 X= -1.197848563662D+00 Y= 9.909041996978D+00 Z= -5.022333962782D+00 - I= 3 X= 2.472441775667D+00 Y= 2.248892452390D+00 Z= 7.464995261780D-01 - I= 4 X= 2.379722446415D+00 Y= -2.374670071243D+00 Z= -5.191306987282D-01 - I= 5 X= 2.746067967937D+00 Y= 1.223326857237D+00 Z= 3.969014091416D-01 - I= 6 X= -1.012120652832D+00 Y= 8.154227086988D-01 Z= 2.523546935799D+00 - I= 7 X= -8.938480835799D-01 Y= 1.986051558221D+00 Z= -1.844439907639D+00 - I= 8 X= 1.397955710705D+00 Y= -1.909489107362D+00 Z= 1.761156202356D+00 - I= 9 X= 1.501445725206D+00 Y= -7.785502083257D-01 Z= -2.417410889139D+00 - I= 10 X= -3.550212542818D+00 Y= -3.781516877516D-01 Z= 2.086123309242D+00 - I= 11 X= -2.192936207598D+00 Y= -1.420817833553D+00 Z= -4.954530885048D-01 - Leave Link 701 at Thu May 23 14:13:35 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:13:35 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670733952 working-precision words and 3250 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5282875 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472240 working-precision words and 3250 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472240 working-precision words and 3250 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472240 working-precision words and 3250 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472240 working-precision words and 3250 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472240 working-precision words and 3250 shell-pairs - PrismC was handed 33472240 working-precision words and 3250 shell-pairs - PrismC was handed 33472240 working-precision words and 3250 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472240 working-precision words and 3250 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472240 working-precision words and 3250 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472240 working-precision words and 3250 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472240 working-precision words and 3250 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472240 working-precision words and 3250 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472240 working-precision words and 3250 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472240 working-precision words and 3250 shell-pairs - PrismC was handed 33472240 working-precision words and 3250 shell-pairs - PrismC was handed 33472240 working-precision words and 3250 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472240 working-precision words and 3250 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472240 working-precision words and 3250 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472240 working-precision words and 3250 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472240 working-precision words and 3250 shell-pairs - IPart= 13 NShTot= 174463 NShNF= 174463 NShFF= 0 MinMC= 7 - NShCPU= 174463 NBCPU= 4152 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 273515 NShNF= 273515 NShFF= 0 MinMC= 7 - NShCPU= 273515 NBCPU= 5489 AvBCPU= 49.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 194219 NShNF= 194219 NShFF= 0 MinMC= 7 - NShCPU= 194219 NBCPU= 4543 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 186759 NShNF= 186759 NShFF= 0 MinMC= 7 - NShCPU= 186759 NBCPU= 4615 AvBCPU= 40.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 176230 NShNF= 176230 NShFF= 0 MinMC= 7 - NShCPU= 176230 NBCPU= 4582 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 216472 NShNF= 216472 NShFF= 0 MinMC= 7 - NShCPU= 216472 NBCPU= 4489 AvBCPU= 48.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 173230 NShNF= 173230 NShFF= 0 MinMC= 7 - NShCPU= 173230 NBCPU= 4244 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 177486 NShNF= 177486 NShFF= 0 MinMC= 7 - NShCPU= 177486 NBCPU= 4550 AvBCPU= 39.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 192887 NShNF= 192887 NShFF= 0 MinMC= 7 - NShCPU= 192887 NBCPU= 4397 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 246288 NShNF= 246288 NShFF= 0 MinMC= 7 - NShCPU= 246288 NBCPU= 5223 AvBCPU= 47.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 223645 NShNF= 223645 NShFF= 0 MinMC= 7 - NShCPU= 223645 NBCPU= 5165 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 187814 NShNF= 187814 NShFF= 0 MinMC= 7 - NShCPU= 187814 NBCPU= 4834 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 211090 NShNF= 211090 NShFF= 0 MinMC= 7 - NShCPU= 211090 NBCPU= 4862 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 212490 NShNF= 212490 NShFF= 0 MinMC= 7 - NShCPU= 212490 NBCPU= 4871 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 188604 NShNF= 188604 NShFF= 0 MinMC= 7 - NShCPU= 188604 NBCPU= 4529 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 230263 NShNF= 230263 NShFF= 0 MinMC= 7 - NShCPU= 230263 NBCPU= 4778 AvBCPU= 48.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 356138 NShNF= 356138 NShFF= 0 MinMC= 7 - NShCPU= 356138 NBCPU= 7867 AvBCPU= 45.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 187029 NShNF= 187029 NShFF= 0 MinMC= 7 - NShCPU= 187029 NBCPU= 4626 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 136468 NShNF= 136468 NShFF= 0 MinMC= 7 - NShCPU= 136468 NBCPU= 3807 AvBCPU= 35.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 187568 NShNF= 187568 NShFF= 0 MinMC= 7 - NShCPU= 187568 NBCPU= 4758 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5688321 LenVP= 33472241 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 10 11273 of 12902 points in 13 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 12422 of 15878 points in 17 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 9172 of 10100 points in 11 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9314 of 9988 points in 8 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10991 of 12046 points in 12 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 12197 of 13682 points in 13 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10844 of 11540 points in 8 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10717 of 12586 points in 15 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 15702 of 16274 points in 12 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11715 of 12720 points in 12 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 9607 of 9932 points in 8 batches and 38 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9891 of 11328 points in 11 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10617 of 11652 points in 12 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10276 of 11104 points in 10 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11363 of 12558 points in 14 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10675 of 11414 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 9840 of 10696 points in 9 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 9109 of 9840 points in 10 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 15946 of 16808 points in 14 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 13713 of 14610 points in 11 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.736065155904D-01 Y= -2.471169785885D-01 Z= 4.799713944816D-01 - I= 1 X= -1.173529796961D-04 Y= 3.388252477947D-04 Z= -1.396142378773D-05 - I= 2 X= -1.627903732528D-04 Y= 1.709362819629D-04 Z= -6.016469792591D-05 - I= 3 X= -1.332823215972D-04 Y= -1.155066226390D-04 Z= 1.215011693457D-04 - I= 4 X= 9.883041417202D-05 Y= -9.097698430827D-05 Z= 5.588122968559D-04 - I= 5 X= 4.800127273930D-05 Y= -3.904277139766D-05 Z= -1.046037870900D-04 - I= 6 X= 2.246363995186D-04 Y= 9.379885705374D-06 Z= -2.073891210528D-04 - I= 7 X= 3.686280130877D-05 Y= 7.650277573856D-05 Z= -5.661463176199D-05 - I= 8 X= 1.338014784129D-04 Y= -4.204787978157D-05 Z= -7.321673626781D-05 - I= 9 X= -1.015277565688D-04 Y= 4.776462365463D-05 Z= -3.426922566163D-05 - I= 10 X= 2.284961486687D-07 Y= -4.529379861087D-04 Z= -1.806999109810D-05 - I= 11 X= -2.740743117347D-05 Y= 9.710342935820D-05 Z= -1.120238515297D-04 - Leave Link 703 at Thu May 23 14:13:39 2019, MaxMem= 671088640 cpu: 94.1 elap: 4.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.73606516D-01-2.47116979D-01 4.79971394D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000117353 0.000338825 -0.000013961 - 2 8 -0.000162790 0.000170936 -0.000060165 - 3 6 -0.000133282 -0.000115507 0.000121501 - 4 6 0.000098830 -0.000090977 0.000558812 - 5 1 0.000048001 -0.000039043 -0.000104604 - 6 1 0.000224636 0.000009380 -0.000207389 - 7 1 0.000036863 0.000076503 -0.000056615 - 8 1 0.000133801 -0.000042048 -0.000073217 - 9 1 -0.000101528 0.000047765 -0.000034269 - 10 1 0.000000228 -0.000452938 -0.000018070 - 11 1 -0.000027407 0.000097103 -0.000112024 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000558812 RMS 0.000169674 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000034200 -0.000230015 0.000273299 - 2 8 -0.000122176 -0.000165857 0.000130016 - 3 6 -0.000145560 0.000155734 0.000020678 - 4 6 0.000123710 0.000500873 0.000253254 - 5 1 0.000027835 -0.000053722 -0.000105402 - 6 1 0.000201046 -0.000149838 -0.000175183 - 7 1 0.000048803 -0.000088627 0.000013425 - 8 1 0.000112904 -0.000020456 -0.000108930 - 9 1 -0.000089897 -0.000064481 0.000039045 - 10 1 -0.000109068 0.000266216 -0.000350304 - 11 1 -0.000013397 -0.000149827 0.000010102 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000500873 RMS 0.000169674 - Final forces over variables, Energy=-2.30711746D+02: - -2.46946970D-03 1.23948635D-04 3.97865780D-05-2.95405212D-04 - -3.12765430D-05 3.38575899D-04-2.11180766D-05-6.11946896D-05 - -1.38482873D-05-3.72728592D-04-4.02069244D-03 2.42830587D-03 - 2.06901798D-03 9.84955052D-05-1.07180284D-04-6.49485466D-05 - -2.87577970D-05 4.97229289D-06 1.01218819D-04 7.81023991D-05 - 4.12738751D-04-1.14257260D-03-2.31411641D-05 4.07821647D-04 - 3.09149686D-04-1.47872401D-03 1.36763371D-04-5.63482442D-04 - 5.71802064D-04 9.94091677D-05-2.00265118D-04-1.04013970D-04 - 1.42092524D-04-1.57581762D-04-6.13306129D-05 1.27970081D-04 - -1.71704205D-04-7.54530561D-05 1.60320727D-04-1.88638165D-04 - 1.54223719D-04 - Leave Link 716 at Thu May 23 14:13:39 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001319602 RMS 0.000277293 - Search for a saddle point. - Step number 43 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 39 41 42 43 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00186 0.00036 0.00248 0.00282 0.00463 - Eigenvalues --- 0.01540 0.02981 0.03640 0.04516 0.04560 - Eigenvalues --- 0.04768 0.09055 0.11535 0.11912 0.12248 - Eigenvalues --- 0.13507 0.16180 0.17310 0.29847 0.33727 - Eigenvalues --- 0.33922 0.34299 0.34903 0.35159 0.36637 - Eigenvalues --- 0.48600 0.52747 - Eigenvectors required to have negative eigenvalues: - D3 D2 A3 A2 D1 - 1 -0.71930 -0.46285 -0.35148 0.24829 -0.24773 - R3 A1 D13 A16 D11 - 1 -0.10519 0.06178 0.04395 0.03391 0.02566 - RFO step: Lambda0=7.304827837D-05 Lambda=-8.76751382D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.03901039 RMS(Int)= 0.00230716 - Iteration 2 RMS(Cart)= 0.00292130 RMS(Int)= 0.00013969 - Iteration 3 RMS(Cart)= 0.00001153 RMS(Int)= 0.00013952 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013952 - ITry= 1 IFail=0 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47298 -0.00015 0.00000 -0.00052 -0.00052 2.47247 - R2 1.83736 0.00005 0.00000 0.00023 0.00023 1.83758 - R3 4.91228 -0.00026 0.00000 0.00512 0.00512 4.91740 - R4 2.87851 0.00013 0.00000 0.00077 0.00077 2.87928 - R5 2.05991 -0.00002 0.00000 -0.00010 -0.00010 2.05982 - R6 2.05929 0.00029 0.00000 0.00062 0.00062 2.05991 - R7 2.05812 -0.00006 0.00000 -0.00057 -0.00057 2.05756 - R8 2.05981 -0.00003 0.00000 0.00053 0.00053 2.06034 - R9 2.05954 0.00003 0.00000 -0.00013 -0.00013 2.05942 - R10 2.05794 -0.00026 0.00000 0.00049 0.00049 2.05843 - A1 1.84888 0.00006 0.00000 0.00792 0.00737 1.85626 - A2 1.52953 -0.00037 0.00000 0.02446 0.02389 1.55342 - A3 2.80513 0.00040 0.00000 -0.05691 -0.05731 2.74782 - A4 1.94310 0.00016 0.00000 0.00003 0.00003 1.94314 - A5 1.93987 -0.00013 0.00000 -0.00146 -0.00146 1.93840 - A6 1.93706 -0.00006 0.00000 0.00054 0.00054 1.93761 - A7 1.88121 -0.00001 0.00000 0.00055 0.00055 1.88176 - A8 1.88582 0.00002 0.00000 0.00198 0.00198 1.88780 - A9 1.87402 0.00002 0.00000 -0.00162 -0.00162 1.87240 - A10 1.94440 -0.00000 0.00000 -0.00419 -0.00419 1.94021 - A11 1.93882 0.00026 0.00000 0.00282 0.00281 1.94162 - A12 1.93483 -0.00060 0.00000 0.00404 0.00402 1.93886 - A13 1.87819 -0.00004 0.00000 -0.00081 -0.00080 1.87739 - A14 1.88536 0.00010 0.00000 -0.00542 -0.00541 1.87994 - A15 1.87963 0.00031 0.00000 0.00345 0.00343 1.88306 - A16 2.49632 -0.00132 0.00000 -0.02474 -0.02474 2.47159 - D1 -2.32716 0.00012 0.00000 0.03679 0.03663 -2.29053 - D2 0.92945 0.00003 0.00000 -0.16271 -0.16271 0.76674 - D3 -1.43676 0.00014 0.00000 -0.13190 -0.13190 -1.56866 - D4 1.04200 0.00009 0.00000 -0.02450 -0.02450 1.01750 - D5 -1.05179 -0.00004 0.00000 -0.02257 -0.02256 -1.07435 - D6 -3.14102 -0.00020 0.00000 -0.03144 -0.03144 3.11072 - D7 -1.05546 0.00008 0.00000 -0.02423 -0.02423 -1.07969 - D8 3.13395 -0.00005 0.00000 -0.02230 -0.02229 3.11165 - D9 1.04471 -0.00021 0.00000 -0.03117 -0.03117 1.01354 - D10 -3.13979 0.00018 0.00000 -0.02159 -0.02159 3.12180 - D11 1.04961 0.00006 0.00000 -0.01966 -0.01966 1.02996 - D12 -1.03962 -0.00011 0.00000 -0.02853 -0.02854 -1.06816 - D13 -0.27894 0.00023 0.00000 0.11156 0.11156 -0.16737 - D14 1.85600 -0.00009 0.00000 0.10533 0.10533 1.96133 - D15 -2.40325 0.00007 0.00000 0.10339 0.10338 -2.29987 - Item Value Threshold Converged? - Maximum Force 0.001320 0.000450 NO - RMS Force 0.000277 0.000300 YES - Maximum Displacement 0.101083 0.001800 NO - RMS Displacement 0.037933 0.001200 NO - Predicted change in Energy=-8.664551D-06 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:13:39 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.727671 -0.301984 -0.265210 - 2 8 0 1.251779 0.795586 -0.795031 - 3 6 0 -1.935318 0.143923 -0.348271 - 4 6 0 -1.556219 -0.464787 0.996076 - 5 1 0 -3.017371 0.196834 -0.468609 - 6 1 0 -1.536585 -0.447550 -1.172526 - 7 1 0 -1.533045 1.150729 -0.448409 - 8 1 0 -1.974573 -1.465472 1.107119 - 9 1 0 -1.927760 0.140618 1.822574 - 10 1 0 2.469574 -0.579095 -0.829446 - 11 1 0 -0.474770 -0.544373 1.099279 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308374 0.000000 - 3 C 3.690965 3.283573 0.000000 - 4 C 3.521545 3.561103 1.523651 0.000000 - 5 H 4.775522 4.323274 1.090009 2.172098 0.000000 - 6 H 3.391132 3.076177 1.090057 2.168759 1.761663 - 7 H 3.574382 2.828696 1.088812 2.167249 1.764525 - 8 H 4.116261 4.374917 2.170219 1.090285 2.516666 - 9 H 4.232838 4.170169 2.170861 1.089797 2.537702 - 10 H 0.972406 1.836833 4.489695 4.421834 5.553273 - 11 H 2.602178 2.892209 2.168491 1.089274 3.077739 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.754667 0.000000 - 8 H 2.534715 3.075569 0.000000 - 9 H 3.077269 2.516642 1.758861 0.000000 - 10 H 4.022974 4.377036 4.928123 5.185340 0.000000 - 11 H 2.509566 2.527579 1.760083 1.761689 3.519993 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 2.84D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.819816 -0.538806 0.188204 - 2 8 0 -1.590847 0.646161 -0.317037 - 3 6 0 1.650622 0.717812 0.202188 - 4 6 0 1.676976 -0.760804 -0.164572 - 5 1 0 2.658609 1.113509 0.326709 - 6 1 0 1.110844 0.880460 1.135145 - 7 1 0 1.149283 1.302213 -0.567648 - 8 1 0 2.196020 -1.345664 0.595199 - 9 1 0 2.189886 -0.923555 -1.112249 - 10 1 0 -2.652529 -0.468264 0.685382 - 11 1 0 0.667601 -1.159593 -0.257566 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8652283 2.6209109 2.3132048 - Leave Link 202 at Thu May 23 14:13:40 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 120.2560338872 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:13:40 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.17D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:13:40 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:13:40 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999994 0.000650 0.000912 -0.003230 Ang= 0.39 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.653024385675 - Leave Link 401 at Thu May 23 14:13:41 2019, MaxMem= 671088640 cpu: 16.8 elap: 1.0 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.709525399811 - DIIS: error= 2.46D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.709525399811 IErMin= 1 ErrMin= 2.46D-03 - ErrMax= 2.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-03 BMatP= 5.16D-03 - IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.986 Goal= None Shift= 0.000 - GapD= 0.986 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.55D-04 MaxDP=4.00D-03 OVMax= 1.82D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711520379644 Delta-E= -0.001994979834 Rises=F Damp=F - DIIS: error= 6.18D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711520379644 IErMin= 2 ErrMin= 6.18D-04 - ErrMax= 6.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-04 BMatP= 5.16D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.18D-03 - Coeff-Com: -0.175D+00 0.117D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.174D+00 0.117D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.89D-05 MaxDP=1.46D-03 DE=-1.99D-03 OVMax= 7.61D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711676844245 Delta-E= -0.000156464601 Rises=F Damp=F - DIIS: error= 2.24D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711676844245 IErMin= 3 ErrMin= 2.24D-04 - ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-05 BMatP= 2.37D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 - Coeff-Com: -0.507D-01 0.233D+00 0.818D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.505D-01 0.232D+00 0.818D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.53D-05 MaxDP=4.99D-04 DE=-1.56D-04 OVMax= 2.80D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711689358931 Delta-E= -0.000012514686 Rises=F Damp=F - DIIS: error= 2.32D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711689358931 IErMin= 3 ErrMin= 2.24D-04 - ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 3.86D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 - Coeff-Com: 0.175D-01-0.186D+00 0.542D+00 0.627D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.175D-01-0.186D+00 0.540D+00 0.628D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.07D-05 MaxDP=4.09D-04 DE=-1.25D-05 OVMax= 2.57D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711700894122 Delta-E= -0.000011535191 Rises=F Damp=F - DIIS: error= 1.00D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711700894122 IErMin= 5 ErrMin= 1.00D-04 - ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-06 BMatP= 3.47D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 - Coeff-Com: 0.718D-02-0.392D-01-0.871D-01 0.262D-01 0.109D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.718D-02-0.392D-01-0.870D-01 0.262D-01 0.109D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.58D-06 MaxDP=3.91D-04 DE=-1.15D-05 OVMax= 3.07D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.711698789966 Delta-E= 0.000002104157 Rises=F Damp=F - DIIS: error= 8.90D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711698789966 IErMin= 1 ErrMin= 8.90D-05 - ErrMax= 8.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 1.95D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.58D-06 MaxDP=3.91D-04 DE= 2.10D-06 OVMax= 2.15D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.711701720469 Delta-E= -0.000002930504 Rises=F Damp=F - DIIS: error= 8.09D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711701720469 IErMin= 2 ErrMin= 8.09D-05 - ErrMax= 8.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 1.95D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.171D+00 0.829D+00 - Coeff: 0.171D+00 0.829D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.64D-06 MaxDP=2.21D-04 DE=-2.93D-06 OVMax= 1.57D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.711703577255 Delta-E= -0.000001856786 Rises=F Damp=F - DIIS: error= 7.38D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711703577255 IErMin= 3 ErrMin= 7.38D-05 - ErrMax= 7.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-07 BMatP= 1.15D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.387D+00 0.240D+00 0.115D+01 - Coeff: -0.387D+00 0.240D+00 0.115D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.66D-06 MaxDP=4.02D-04 DE=-1.86D-06 OVMax= 2.65D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.711706247297 Delta-E= -0.000002670042 Rises=F Damp=F - DIIS: error= 6.27D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711706247297 IErMin= 4 ErrMin= 6.27D-05 - ErrMax= 6.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-07 BMatP= 8.76D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.293D+00-0.683D+00 0.397D+00 0.158D+01 - Coeff: -0.293D+00-0.683D+00 0.397D+00 0.158D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.34D-05 MaxDP=6.91D-04 DE=-2.67D-06 OVMax= 4.66D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.711709627082 Delta-E= -0.000003379785 Rises=F Damp=F - DIIS: error= 3.93D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711709627082 IErMin= 5 ErrMin= 3.93D-05 - ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-07 BMatP= 5.88D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.156D+00-0.920D+00-0.852D+00 0.150D+01 0.111D+01 - Coeff: 0.156D+00-0.920D+00-0.852D+00 0.150D+01 0.111D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.69D-05 MaxDP=9.06D-04 DE=-3.38D-06 OVMax= 5.87D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.711711639431 Delta-E= -0.000002012349 Rises=F Damp=F - DIIS: error= 1.10D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711711639431 IErMin= 6 ErrMin= 1.10D-05 - ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 3.82D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.970D-02 0.380D+00 0.208D+00-0.749D+00-0.307D+00 0.146D+01 - Coeff: 0.970D-02 0.380D+00 0.208D+00-0.749D+00-0.307D+00 0.146D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.54D-06 MaxDP=2.00D-04 DE=-2.01D-06 OVMax= 1.22D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711711751908 Delta-E= -0.000000112476 Rises=F Damp=F - DIIS: error= 5.23D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711711751908 IErMin= 7 ErrMin= 5.23D-06 - ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-09 BMatP= 2.93D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.344D-01 0.249D+00 0.210D+00-0.409D+00-0.299D+00 0.183D+00 - Coeff-Com: 0.110D+01 - Coeff: -0.344D-01 0.249D+00 0.210D+00-0.409D+00-0.299D+00 0.183D+00 - Coeff: 0.110D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.03D-06 MaxDP=6.10D-05 DE=-1.12D-07 OVMax= 3.49D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711711761455 Delta-E= -0.000000009548 Rises=F Damp=F - DIIS: error= 6.17D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711711761455 IErMin= 8 ErrMin= 6.17D-07 - ErrMax= 6.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-10 BMatP= 3.79D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.175D-02-0.732D-02-0.340D-02 0.217D-01-0.159D-02-0.653D-01 - Coeff-Com: 0.242D-01 0.103D+01 - Coeff: -0.175D-02-0.732D-02-0.340D-02 0.217D-01-0.159D-02-0.653D-01 - Coeff: 0.242D-01 0.103D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.44D-07 MaxDP=7.73D-06 DE=-9.55D-09 OVMax= 4.57D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711711761689 Delta-E= -0.000000000234 Rises=F Damp=F - DIIS: error= 2.57D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711711761689 IErMin= 9 ErrMin= 2.57D-07 - ErrMax= 2.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-11 BMatP= 2.14D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.247D-02-0.236D-01-0.185D-01 0.405D-01 0.266D-01-0.356D-01 - Coeff-Com: -0.106D+00 0.335D+00 0.779D+00 - Coeff: 0.247D-02-0.236D-01-0.185D-01 0.405D-01 0.266D-01-0.356D-01 - Coeff: -0.106D+00 0.335D+00 0.779D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.72D-08 MaxDP=1.27D-06 DE=-2.34D-10 OVMax= 6.97D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711711761709 Delta-E= -0.000000000020 Rises=F Damp=F - DIIS: error= 6.55D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711711761709 IErMin=10 ErrMin= 6.55D-08 - ErrMax= 6.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-12 BMatP= 4.66D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.357D-03-0.255D-02-0.153D-02 0.281D-02 0.434D-02 0.563D-04 - Coeff-Com: -0.196D-01-0.257D-01 0.178D+00 0.864D+00 - Coeff: 0.357D-03-0.255D-02-0.153D-02 0.281D-02 0.434D-02 0.563D-04 - Coeff: -0.196D-01-0.257D-01 0.178D+00 0.864D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.36D-09 MaxDP=2.34D-07 DE=-2.01D-11 OVMax= 1.07D-06 - - SCF Done: E(UM062X) = -230.711711762 A.U. after 15 cycles - NFock= 15 Conv=0.64D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294974134696D+02 PE=-7.816575163896D+02 EE= 2.011923572711D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 14:14:16 2019, MaxMem= 671088640 cpu: 468.2 elap: 34.9 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.36D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711210 working-precision words and 3251 shell-pairs - IPart= 0 NShTot= 3251 NBatch= 63 AvBLen= 51.6 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462128 working-precision words and 3376 shell-pairs - PRISM was handed 33462128 working-precision words and 3376 shell-pairs - PRISM was handed 33462128 working-precision words and 3376 shell-pairs - PRISM was handed 33462128 working-precision words and 3376 shell-pairs - PRISM was handed 33462128 working-precision words and 3376 shell-pairs - PRISM was handed 33462128 working-precision words and 3376 shell-pairs - PRISM was handed 33462128 working-precision words and 3376 shell-pairs - PRISM was handed 33462128 working-precision words and 3376 shell-pairs - PRISM was handed 33462128 working-precision words and 3376 shell-pairs - PRISM was handed 33462128 working-precision words and 3376 shell-pairs - PRISM was handed 33462128 working-precision words and 3376 shell-pairs - PRISM was handed 33462128 working-precision words and 3376 shell-pairs - PRISM was handed 33462128 working-precision words and 3376 shell-pairs - PRISM was handed 33462128 working-precision words and 3376 shell-pairs - PRISM was handed 33462128 working-precision words and 3376 shell-pairs - PRISM was handed 33462128 working-precision words and 3376 shell-pairs - PRISM was handed 33462128 working-precision words and 3376 shell-pairs - PRISM was handed 33462128 working-precision words and 3376 shell-pairs - PRISM was handed 33462128 working-precision words and 3376 shell-pairs - PRISM was handed 33462128 working-precision words and 3376 shell-pairs - IPart= 1 NShTot= 202 NBatch= 56 AvBLen= 3.6 - IPart= 0 NShTot= 206 NBatch= 60 AvBLen= 3.4 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 14 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 15 NShTot= 153 NBatch= 23 AvBLen= 6.7 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 4 NShTot= 182 NBatch= 38 AvBLen= 4.8 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 6 NShTot= 174 NBatch= 31 AvBLen= 5.6 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 2 NShTot= 194 NBatch= 49 AvBLen= 4.0 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 3 NShTot= 191 NBatch= 47 AvBLen= 4.1 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 11 NShTot= 160 NBatch= 26 AvBLen= 6.2 - IPart= 13 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 19 NShTot= 149 NBatch= 21 AvBLen= 7.1 - IPart= 5 NShTot= 180 NBatch= 36 AvBLen= 5.0 - IPart= 12 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 10 NShTot= 163 NBatch= 26 AvBLen= 6.3 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476579 working-precision words and 3102 shell-pairs - PRISM was handed 33476579 working-precision words and 3102 shell-pairs - PRISM was handed 33476579 working-precision words and 3102 shell-pairs - PRISM was handed 33476579 working-precision words and 3102 shell-pairs - PRISM was handed 33476579 working-precision words and 3102 shell-pairs - PRISM was handed 33476579 working-precision words and 3102 shell-pairs - PRISM was handed 33476579 working-precision words and 3102 shell-pairs - PRISM was handed 33476579 working-precision words and 3102 shell-pairs - PRISM was handed 33476579 working-precision words and 3102 shell-pairs - PRISM was handed 33476579 working-precision words and 3102 shell-pairs - PRISM was handed 33476579 working-precision words and 3102 shell-pairs - PRISM was handed 33476579 working-precision words and 3102 shell-pairs - PRISM was handed 33476579 working-precision words and 3102 shell-pairs - PRISM was handed 33476579 working-precision words and 3102 shell-pairs - PRISM was handed 33476579 working-precision words and 3102 shell-pairs - PRISM was handed 33476579 working-precision words and 3102 shell-pairs - PRISM was handed 33476579 working-precision words and 3102 shell-pairs - PRISM was handed 33476579 working-precision words and 3102 shell-pairs - PRISM was handed 33476579 working-precision words and 3102 shell-pairs - PRISM was handed 33476579 working-precision words and 3102 shell-pairs - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 18 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 5 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 10 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 0 NShTot= 2112 NBatch= 192 AvBLen= 11.0 - IPart= 14 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 16 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 4 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 9 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 13 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 3 NShTot= 1903 NBatch= 173 AvBLen= 11.0 - IPart= 11 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 2 NShTot= 1969 NBatch= 179 AvBLen= 11.0 - IPart= 8 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 19 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 12 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 1 NShTot= 2035 NBatch= 185 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 15 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.714020481000D-01 Y= -2.614152029406D-01 Z= 4.781161385083D-01 - I= 1 X= -1.835525491118D+00 Y= -9.465084655701D+00 Z= 2.322193354693D+00 - I= 2 X= -1.165968381669D+00 Y= 1.008466623959D+01 Z= -4.612333024050D+00 - I= 3 X= 2.517895471756D+00 Y= 2.273001244450D+00 Z= 7.161751486910D-01 - I= 4 X= 2.417624195611D+00 Y= -2.349506087319D+00 Z= -5.196095839503D-01 - I= 5 X= 2.720026469506D+00 Y= 1.318709401784D+00 Z= 3.812606329314D-01 - I= 6 X= -1.040802345459D+00 Y= 8.126711028124D-01 Z= 2.508873151192D+00 - I= 7 X= -9.537522488504D-01 Y= 1.917789788391D+00 Z= -1.879009444685D+00 - I= 8 X= 1.497679411138D+00 Y= -1.814852964740D+00 Z= 1.770466182259D+00 - I= 9 X= 1.491357101940D+00 Y= -7.814733510559D-01 Z= -2.431069915808D+00 - I= 10 X= -3.508206119297D+00 Y= -4.378915817494D-01 Z= 2.114198905209D+00 - I= 11 X= -2.140328063558D+00 Y= -1.558029136460D+00 Z= -3.711454064820D-01 - Leave Link 701 at Thu May 23 14:14:16 2019, MaxMem= 671088640 cpu: 8.7 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:14:16 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670733523 working-precision words and 3255 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5299140 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472021 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472021 working-precision words and 3255 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472021 working-precision words and 3255 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472021 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472021 working-precision words and 3255 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472021 working-precision words and 3255 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472021 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472021 working-precision words and 3255 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472021 working-precision words and 3255 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472021 working-precision words and 3255 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472021 working-precision words and 3255 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472021 working-precision words and 3255 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472021 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472021 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472021 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472021 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472021 working-precision words and 3255 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472021 working-precision words and 3255 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472021 working-precision words and 3255 shell-pairs - PrismC was handed 33472021 working-precision words and 3255 shell-pairs - IPart= 16 NShTot= 191383 NShNF= 191383 NShFF= 0 MinMC= 7 - NShCPU= 191383 NBCPU= 4676 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 221901 NShNF= 221901 NShFF= 0 MinMC= 7 - NShCPU= 221901 NBCPU= 4607 AvBCPU= 48.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 424669 NShNF= 424669 NShFF= 0 MinMC= 7 - NShCPU= 424669 NBCPU= 9028 AvBCPU= 47.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 210876 NShNF= 210876 NShFF= 0 MinMC= 7 - NShCPU= 210876 NBCPU= 4958 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 190910 NShNF= 190910 NShFF= 0 MinMC= 7 - NShCPU= 190910 NBCPU= 4443 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 203037 NShNF= 203037 NShFF= 0 MinMC= 7 - NShCPU= 203037 NBCPU= 4287 AvBCPU= 47.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 187773 NShNF= 187773 NShFF= 0 MinMC= 7 - NShCPU= 187773 NBCPU= 4456 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 187621 NShNF= 187621 NShFF= 0 MinMC= 7 - NShCPU= 187621 NBCPU= 4700 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 206290 NShNF= 206290 NShFF= 0 MinMC= 7 - NShCPU= 206290 NBCPU= 4896 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 205308 NShNF= 205308 NShFF= 0 MinMC= 7 - NShCPU= 205308 NBCPU= 4753 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 182402 NShNF= 182402 NShFF= 0 MinMC= 7 - NShCPU= 182402 NBCPU= 4629 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 209592 NShNF= 209592 NShFF= 0 MinMC= 7 - NShCPU= 209592 NBCPU= 4941 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 186983 NShNF= 186983 NShFF= 0 MinMC= 7 - NShCPU= 186983 NBCPU= 4264 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 190410 NShNF= 190410 NShFF= 0 MinMC= 7 - NShCPU= 190410 NBCPU= 4680 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 215232 NShNF= 215232 NShFF= 0 MinMC= 7 - NShCPU= 215232 NBCPU= 4617 AvBCPU= 46.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 190506 NShNF= 190506 NShFF= 0 MinMC= 7 - NShCPU= 190506 NBCPU= 4838 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 206687 NShNF= 206687 NShFF= 0 MinMC= 7 - NShCPU= 206687 NBCPU= 4453 AvBCPU= 46.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 176632 NShNF= 176632 NShFF= 0 MinMC= 7 - NShCPU= 176632 NBCPU= 4612 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 175572 NShNF= 175572 NShFF= 0 MinMC= 7 - NShCPU= 175572 NBCPU= 4366 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 197592 NShNF= 197592 NShFF= 0 MinMC= 7 - NShCPU= 197592 NBCPU= 4950 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5705729 LenVP= 33472022 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 19 11183 of 12966 points in 13 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9598 of 10704 points in 12 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11104 of 12734 points in 11 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 9225 of 9826 points in 9 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 19712 of 21262 points in 18 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10871 of 11484 points in 9 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10251 of 10894 points in 9 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9597 of 10564 points in 10 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11820 of 14172 points in 14 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10477 of 11048 points in 11 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9882 of 10402 points in 9 batches and 43 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10641 of 11300 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10840 of 11940 points in 13 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10223 of 11048 points in 11 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 9434 of 10100 points in 11 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11574 of 12866 points in 12 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11646 of 12698 points in 9 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11484 of 12902 points in 13 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 12132 of 13310 points in 12 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 13626 of 15136 points in 14 batches and 91 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.714020481000D-01 Y= -2.614152029406D-01 Z= 4.781161385083D-01 - I= 1 X= -7.303465669006D-04 Y= 1.230250035114D-03 Z= 2.200244626822D-04 - I= 2 X= 7.026547490672D-04 Y= 2.911782344324D-04 Z= -4.202313595583D-04 - I= 3 X= 2.665572119374D-04 Y= 1.093705150566D-04 Z= 1.801810502775D-04 - I= 4 X= -2.354056860123D-04 Y= 2.775755885458D-04 Z= -4.815876574354D-04 - I= 5 X= 3.140449212280D-05 Y= -8.209903603174D-06 Z= 1.402500707087D-05 - I= 6 X= -3.593343215713D-05 Y= 1.073312518196D-06 Z= -1.412771632752D-04 - I= 7 X= -5.518230388490D-05 Y= -3.728110779178D-05 Z= 8.786830363317D-06 - I= 8 X= 1.018269799169D-05 Y= 1.878888174467D-05 Z= 6.303867699975D-05 - I= 9 X= 6.105405337808D-05 Y= -6.601268705231D-05 Z= 1.245426480345D-05 - I= 10 X= -1.057079688982D-05 Y= -1.370489027426D-03 Z= 1.550178669518D-04 - I= 11 X= -4.414418669718D-06 Y= -4.462438416823D-04 Z= 3.895680211137D-04 - Leave Link 703 at Thu May 23 14:14:22 2019, MaxMem= 671088640 cpu: 104.4 elap: 5.2 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.71402048D-01-2.61415203D-01 4.78116139D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000730347 0.001230250 0.000220024 - 2 8 0.000702655 0.000291178 -0.000420231 - 3 6 0.000266557 0.000109371 0.000180181 - 4 6 -0.000235406 0.000277576 -0.000481588 - 5 1 0.000031404 -0.000008210 0.000014025 - 6 1 -0.000035933 0.000001073 -0.000141277 - 7 1 -0.000055182 -0.000037281 0.000008787 - 8 1 0.000010183 0.000018789 0.000063039 - 9 1 0.000061054 -0.000066013 0.000012454 - 10 1 -0.000010571 -0.001370489 0.000155018 - 11 1 -0.000004414 -0.000446244 0.000389568 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001370489 RMS 0.000412799 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000374721 -0.000635970 0.001245174 - 2 8 0.000714401 -0.000446977 -0.000212005 - 3 6 0.000300043 0.000099538 0.000124684 - 4 6 -0.000198454 -0.000569612 -0.000023424 - 5 1 0.000029409 0.000018821 -0.000005590 - 6 1 -0.000046554 -0.000115481 -0.000075819 - 7 1 -0.000061829 0.000024699 -0.000008907 - 8 1 0.000019992 0.000039335 0.000049837 - 9 1 0.000043275 0.000055222 -0.000057604 - 10 1 -0.000342397 0.000952369 -0.000937091 - 11 1 -0.000083164 0.000578056 -0.000099255 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001245174 RMS 0.000412799 - Final forces over variables, Energy=-2.30711712D+02: - -1.52645565D-04 4.93443036D-05-2.61180203D-04 1.28371272D-04 - -1.98625477D-05 2.85488765D-04-6.48892422D-05-3.18963073D-05 - 2.65981193D-05-2.62948132D-04 6.16830500D-05-3.73410691D-04 - 3.98678887D-04 1.64152151D-04-1.30006886D-04-6.25169993D-05 - -9.07914700D-06 1.93890339D-05 1.81563691D-05-1.40235430D-07 - 2.64562590D-04-6.04358679D-04-4.24317458D-05 9.55076722D-05 - 3.09287649D-04-1.31960200D-03 1.24696939D-04 2.59148069D-05 - 1.39091597D-04 8.77569677D-05-3.69355341D-05-2.00603149D-04 - 7.65162344D-05-4.81762675D-05-2.11843882D-04 1.80571197D-04 - 5.58786955D-05-1.07788919D-04 2.30671621D-04-8.51701750D-05 - 7.41762336D-05 - Leave Link 716 at Thu May 23 14:14:22 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001098001 RMS 0.000261693 - Search for a saddle point. - Step number 44 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 42 43 44 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00055 0.00032 0.00251 0.00286 0.00471 - Eigenvalues --- 0.01543 0.02962 0.03644 0.04517 0.04561 - Eigenvalues --- 0.04761 0.09061 0.11538 0.11910 0.12143 - Eigenvalues --- 0.13490 0.16182 0.17312 0.29848 0.33727 - Eigenvalues --- 0.33923 0.34299 0.34903 0.35159 0.36638 - Eigenvalues --- 0.48594 0.52743 - Eigenvectors required to have negative eigenvalues: - D1 D3 D15 D14 D13 - 1 0.47341 0.45810 0.35050 0.34477 0.32853 - A2 A3 R3 D11 D10 - 1 -0.23529 0.22988 0.20230 -0.09623 -0.09087 - RFO step: Lambda0=1.830191468D-04 Lambda=-2.02260438D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.05779889 RMS(Int)= 0.04926333 - Iteration 2 RMS(Cart)= 0.06610692 RMS(Int)= 0.00255583 - Iteration 3 RMS(Cart)= 0.00574769 RMS(Int)= 0.00118522 - Iteration 4 RMS(Cart)= 0.00001758 RMS(Int)= 0.00118517 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118517 - ITry= 1 IFail=0 DXMaxC= 3.06D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47247 -0.00055 0.00000 -0.00000 -0.00000 2.47247 - R2 1.83758 0.00001 0.00000 -0.00002 -0.00002 1.83756 - R3 4.91740 -0.00007 0.00000 -0.04685 -0.04685 4.87055 - R4 2.87928 -0.00007 0.00000 -0.00017 -0.00017 2.87911 - R5 2.05982 -0.00003 0.00000 -0.00004 -0.00004 2.05978 - R6 2.05991 0.00010 0.00000 -0.00058 -0.00058 2.05933 - R7 2.05756 0.00000 0.00000 0.00058 0.00058 2.05813 - R8 2.06034 -0.00004 0.00000 0.00019 0.00019 2.06052 - R9 2.05942 -0.00003 0.00000 0.00013 0.00013 2.05955 - R10 2.05843 -0.00012 0.00000 -0.00031 -0.00031 2.05812 - A1 1.85626 -0.00110 0.00000 0.01366 0.00907 1.86533 - A2 1.55342 0.00061 0.00000 0.04528 0.04073 1.59415 - A3 2.74782 0.00063 0.00000 0.02000 0.01614 2.76396 - A4 1.94314 -0.00000 0.00000 0.00038 0.00038 1.94352 - A5 1.93840 -0.00001 0.00000 -0.00006 -0.00006 1.93834 - A6 1.93761 0.00006 0.00000 0.00062 0.00062 1.93823 - A7 1.88176 -0.00003 0.00000 0.00077 0.00077 1.88254 - A8 1.88780 -0.00005 0.00000 -0.00075 -0.00075 1.88706 - A9 1.87240 0.00003 0.00000 -0.00103 -0.00103 1.87137 - A10 1.94021 0.00011 0.00000 -0.00125 -0.00125 1.93895 - A11 1.94162 0.00005 0.00000 0.00136 0.00136 1.94299 - A12 1.93886 -0.00035 0.00000 -0.00013 -0.00013 1.93872 - A13 1.87739 -0.00002 0.00000 -0.00070 -0.00070 1.87669 - A14 1.87994 0.00013 0.00000 -0.00050 -0.00050 1.87944 - A15 1.88306 0.00009 0.00000 0.00122 0.00122 1.88428 - A16 2.47159 -0.00025 0.00000 -0.04803 -0.04803 2.42356 - D1 -2.29053 0.00005 0.00000 -0.26078 -0.26107 -2.55160 - D2 0.76674 0.00010 0.00000 0.32730 0.32794 1.09468 - D3 -1.56866 0.00046 0.00000 0.08399 0.08335 -1.48531 - D4 1.01750 0.00003 0.00000 0.05857 0.05857 1.07607 - D5 -1.07435 -0.00005 0.00000 0.05938 0.05938 -1.01496 - D6 3.11072 0.00004 0.00000 0.05701 0.05701 -3.11545 - D7 -1.07969 0.00007 0.00000 0.05737 0.05737 -1.02232 - D8 3.11165 -0.00001 0.00000 0.05819 0.05819 -3.11335 - D9 1.01354 0.00008 0.00000 0.05581 0.05581 1.06935 - D10 3.12180 0.00001 0.00000 0.05830 0.05830 -3.10308 - D11 1.02996 -0.00007 0.00000 0.05912 0.05912 1.08907 - D12 -1.06816 0.00002 0.00000 0.05674 0.05674 -1.01142 - D13 -0.16737 0.00005 0.00000 -0.34649 -0.34649 -0.51387 - D14 1.96133 0.00006 0.00000 -0.34846 -0.34845 1.61287 - D15 -2.29987 0.00014 0.00000 -0.34891 -0.34891 -2.64878 - Item Value Threshold Converged? - Maximum Force 0.001098 0.000450 NO - RMS Force 0.000262 0.000300 YES - Maximum Displacement 0.305990 0.001800 NO - RMS Displacement 0.106343 0.001200 NO - Predicted change in Energy=-3.131077D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:14:22 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.686577 -0.343392 -0.281986 - 2 8 0 1.323076 0.774561 -0.856344 - 3 6 0 -1.951686 0.167237 -0.337860 - 4 6 0 -1.540688 -0.445142 0.995300 - 5 1 0 -3.032368 0.130541 -0.475164 - 6 1 0 -1.490715 -0.362852 -1.170968 - 7 1 0 -1.636965 1.207790 -0.404021 - 8 1 0 -1.821084 -1.497598 1.046775 - 9 1 0 -2.021708 0.063885 1.830354 - 10 1 0 2.441937 -0.688152 -0.788077 - 11 1 0 -0.462996 -0.382450 1.139538 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308373 0.000000 - 3 C 3.674346 3.370717 0.000000 - 4 C 3.472327 3.621796 1.523562 0.000000 - 5 H 4.746616 4.419270 1.089987 2.172276 0.000000 - 6 H 3.299371 3.051248 1.089751 2.168406 1.761895 - 7 H 3.669740 3.025579 1.089118 2.167845 1.764277 - 8 H 3.924471 4.320914 2.169319 1.090383 2.536601 - 9 H 4.287101 4.348676 2.171804 1.089864 2.518191 - 10 H 0.972397 1.842835 4.498701 4.370445 5.544023 - 11 H 2.577386 2.917579 2.168192 1.089108 3.077677 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.753999 0.000000 - 8 H 2.513001 3.075358 0.000000 - 9 H 3.077660 2.539483 1.758544 0.000000 - 10 H 3.964616 4.514371 4.711181 5.229328 0.000000 - 11 H 2.528839 2.507915 1.759705 1.762392 3.499684 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.66D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.775362 -0.548390 0.187229 - 2 8 0 -1.659655 0.658674 -0.304145 - 3 6 0 1.672568 0.721425 0.199918 - 4 6 0 1.671972 -0.755727 -0.173257 - 5 1 0 2.679215 1.073471 0.425307 - 6 1 0 1.050585 0.904269 1.075853 - 7 1 0 1.274525 1.329950 -0.610907 - 8 1 0 2.034034 -1.369185 0.652283 - 9 1 0 2.315333 -0.947902 -1.031721 - 10 1 0 -2.608869 -0.570789 0.687549 - 11 1 0 0.668072 -1.096271 -0.422998 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7379124 2.6004707 2.2911636 - Leave Link 202 at Thu May 23 14:14:22 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.9864086718 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:14:22 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.18D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:14:22 2019, MaxMem= 671088640 cpu: 5.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:14:22 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999985 -0.005151 0.000615 -0.001744 Ang= -0.63 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652983638578 - Leave Link 401 at Thu May 23 14:14:23 2019, MaxMem= 671088640 cpu: 13.4 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.699399026724 - DIIS: error= 7.67D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.699399026724 IErMin= 1 ErrMin= 7.67D-03 - ErrMax= 7.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-02 BMatP= 3.66D-02 - IDIUse=3 WtCom= 9.23D-01 WtEn= 7.67D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.010 Goal= None Shift= 0.000 - Gap= 0.987 Goal= None Shift= 0.000 - GapD= 0.987 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.61D-04 MaxDP=8.45D-03 OVMax= 2.59D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.710931814240 Delta-E= -0.011532787517 Rises=F Damp=F - DIIS: error= 1.42D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.710931814240 IErMin= 2 ErrMin= 1.42D-03 - ErrMax= 1.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 3.66D-02 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 - Coeff-Com: -0.132D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.130D+00 0.113D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.03D-04 MaxDP=2.45D-03 DE=-1.15D-02 OVMax= 8.42D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711517230688 Delta-E= -0.000585416447 Rises=F Damp=F - DIIS: error= 7.70D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711517230688 IErMin= 3 ErrMin= 7.70D-04 - ErrMax= 7.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-04 BMatP= 1.12D-03 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.70D-03 - Coeff-Com: -0.624D-01 0.424D+00 0.638D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.619D-01 0.421D+00 0.641D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.02D-05 MaxDP=1.28D-03 DE=-5.85D-04 OVMax= 4.10D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711567092501 Delta-E= -0.000049861813 Rises=F Damp=F - DIIS: error= 5.06D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711567092501 IErMin= 4 ErrMin= 5.06D-04 - ErrMax= 5.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 3.31D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.06D-03 - Coeff-Com: 0.560D-02-0.118D+00 0.383D+00 0.729D+00 - Coeff-En: 0.000D+00 0.000D+00 0.146D+00 0.854D+00 - Coeff: 0.557D-02-0.117D+00 0.382D+00 0.730D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.92D-05 MaxDP=6.72D-04 DE=-4.99D-05 OVMax= 3.08D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711597097457 Delta-E= -0.000030004956 Rises=F Damp=F - DIIS: error= 1.02D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711597097457 IErMin= 5 ErrMin= 1.02D-04 - ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-06 BMatP= 1.29D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 - Coeff-Com: 0.546D-02-0.584D-01 0.562D-01 0.195D+00 0.802D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.545D-02-0.583D-01 0.562D-01 0.195D+00 0.802D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.34D-06 MaxDP=3.57D-04 DE=-3.00D-05 OVMax= 2.14D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.711617268930 Delta-E= -0.000020171473 Rises=F Damp=F - DIIS: error= 9.16D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711617268930 IErMin= 1 ErrMin= 9.16D-05 - ErrMax= 9.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 2.11D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.34D-06 MaxDP=3.57D-04 DE=-2.02D-05 OVMax= 2.15D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.711620337854 Delta-E= -0.000003068924 Rises=F Damp=F - DIIS: error= 8.05D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711620337854 IErMin= 2 ErrMin= 8.05D-05 - ErrMax= 8.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 2.11D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.117D-01 0.988D+00 - Coeff: 0.117D-01 0.988D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.47D-06 MaxDP=2.95D-04 DE=-3.07D-06 OVMax= 1.86D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.711622512457 Delta-E= -0.000002174604 Rises=F Damp=F - DIIS: error= 7.27D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711622512457 IErMin= 3 ErrMin= 7.27D-05 - ErrMax= 7.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-07 BMatP= 1.09D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.391D+00 0.120D+00 0.127D+01 - Coeff: -0.391D+00 0.120D+00 0.127D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.21D-06 MaxDP=4.22D-04 DE=-2.17D-06 OVMax= 2.84D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.711625269574 Delta-E= -0.000002757117 Rises=F Damp=F - DIIS: error= 6.04D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711625269574 IErMin= 4 ErrMin= 6.04D-05 - ErrMax= 6.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-07 BMatP= 8.03D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.237D+00-0.130D+01-0.734D+00 0.280D+01 - Coeff: 0.237D+00-0.130D+01-0.734D+00 0.280D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.05D-05 MaxDP=1.09D-03 DE=-2.76D-06 OVMax= 7.14D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.711629456906 Delta-E= -0.000004187332 Rises=F Damp=F - DIIS: error= 2.64D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711629456906 IErMin= 5 ErrMin= 2.64D-05 - ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 4.82D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.102D-01 0.578D+00-0.952D-01-0.124D+01 0.175D+01 - Coeff: 0.102D-01 0.578D+00-0.952D-01-0.124D+01 0.175D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.59D-06 MaxDP=4.68D-04 DE=-4.19D-06 OVMax= 3.00D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.711630134590 Delta-E= -0.000000677683 Rises=F Damp=F - DIIS: error= 8.96D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711630134590 IErMin= 6 ErrMin= 8.96D-06 - ErrMax= 8.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 1.01D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.721D-01 0.735D+00 0.191D+00-0.157D+01 0.881D+00 0.840D+00 - Coeff: -0.721D-01 0.735D+00 0.191D+00-0.157D+01 0.881D+00 0.840D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.42D-06 MaxDP=1.89D-04 DE=-6.78D-07 OVMax= 1.19D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711630220490 Delta-E= -0.000000085900 Rises=F Damp=F - DIIS: error= 2.75D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711630220490 IErMin= 7 ErrMin= 2.75D-06 - ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-09 BMatP= 3.47D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.256D-01 0.179D+00 0.820D-01-0.392D+00 0.840D-01 0.294D+00 - Coeff-Com: 0.778D+00 - Coeff: -0.256D-01 0.179D+00 0.820D-01-0.392D+00 0.840D-01 0.294D+00 - Coeff: 0.778D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.02D-07 MaxDP=2.62D-05 DE=-8.59D-08 OVMax= 1.69D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711630223373 Delta-E= -0.000000002883 Rises=F Damp=F - DIIS: error= 1.55D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711630223373 IErMin= 8 ErrMin= 1.55D-06 - ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 3.73D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.302D-02-0.728D-01 0.759D-03 0.149D+00-0.157D+00-0.260D-01 - Coeff-Com: 0.449D+00 0.654D+00 - Coeff: 0.302D-02-0.728D-01 0.759D-03 0.149D+00-0.157D+00-0.260D-01 - Coeff: 0.449D+00 0.654D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.46D-07 MaxDP=8.62D-06 DE=-2.88D-09 OVMax= 4.52D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711630223883 Delta-E= -0.000000000510 Rises=F Damp=F - DIIS: error= 4.23D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711630223883 IErMin= 9 ErrMin= 4.23D-07 - ErrMax= 4.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-11 BMatP= 1.49D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.456D-02-0.473D-01-0.131D-01 0.102D+00-0.519D-01-0.561D-01 - Coeff-Com: -0.484D-01 0.150D+00 0.961D+00 - Coeff: 0.456D-02-0.473D-01-0.131D-01 0.102D+00-0.519D-01-0.561D-01 - Coeff: -0.484D-01 0.150D+00 0.961D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.21D-08 MaxDP=1.59D-06 DE=-5.10D-10 OVMax= 8.44D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711630223937 Delta-E= -0.000000000054 Rises=F Damp=F - DIIS: error= 1.23D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711630223937 IErMin=10 ErrMin= 1.23D-07 - ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-12 BMatP= 9.53D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.230D-03 0.776D-02-0.891D-03-0.146D-01 0.148D-01 0.421D-02 - Coeff-Com: -0.521D-01-0.508D-01-0.281D-01 0.112D+01 - Coeff: -0.230D-03 0.776D-02-0.891D-03-0.146D-01 0.148D-01 0.421D-02 - Coeff: -0.521D-01-0.508D-01-0.281D-01 0.112D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.43D-08 MaxDP=5.08D-07 DE=-5.37D-11 OVMax= 2.65D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711630223943 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 7.03D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711630223943 IErMin=11 ErrMin= 7.03D-08 - ErrMax= 7.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 6.15D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.250D-03 0.258D-02 0.774D-03-0.580D-02 0.283D-02 0.451D-02 - Coeff-Com: 0.142D-02 0.430D-02-0.787D-01-0.930D-01 0.116D+01 - Coeff: -0.250D-03 0.258D-02 0.774D-03-0.580D-02 0.283D-02 0.451D-02 - Coeff: 0.142D-02 0.430D-02-0.787D-01-0.930D-01 0.116D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.05D-09 MaxDP=1.43D-07 DE=-6.14D-12 OVMax= 9.07D-07 - - SCF Done: E(UM062X) = -230.711630224 A.U. after 16 cycles - NFock= 16 Conv=0.41D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294956877742D+02 PE=-7.811140503899D+02 EE= 2.009203237200D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:15:02 2019, MaxMem= 671088640 cpu: 545.4 elap: 39.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.05D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711382 working-precision words and 3253 shell-pairs - IPart= 0 NShTot= 3253 NBatch= 62 AvBLen= 52.5 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462203 working-precision words and 3376 shell-pairs - PRISM was handed 33462203 working-precision words and 3376 shell-pairs - PRISM was handed 33462203 working-precision words and 3376 shell-pairs - PRISM was handed 33462203 working-precision words and 3376 shell-pairs - PRISM was handed 33462203 working-precision words and 3376 shell-pairs - PRISM was handed 33462203 working-precision words and 3376 shell-pairs - PRISM was handed 33462203 working-precision words and 3376 shell-pairs - PRISM was handed 33462203 working-precision words and 3376 shell-pairs - PRISM was handed 33462203 working-precision words and 3376 shell-pairs - PRISM was handed 33462203 working-precision words and 3376 shell-pairs - PRISM was handed 33462203 working-precision words and 3376 shell-pairs - PRISM was handed 33462203 working-precision words and 3376 shell-pairs - PRISM was handed 33462203 working-precision words and 3376 shell-pairs - PRISM was handed 33462203 working-precision words and 3376 shell-pairs - PRISM was handed 33462203 working-precision words and 3376 shell-pairs - PRISM was handed 33462203 working-precision words and 3376 shell-pairs - PRISM was handed 33462203 working-precision words and 3376 shell-pairs - PRISM was handed 33462203 working-precision words and 3376 shell-pairs - PRISM was handed 33462203 working-precision words and 3376 shell-pairs - PRISM was handed 33462203 working-precision words and 3376 shell-pairs - IPart= 0 NShTot= 208 NBatch= 62 AvBLen= 3.4 - IPart= 13 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 4 NShTot= 181 NBatch= 37 AvBLen= 4.9 - IPart= 2 NShTot= 192 NBatch= 47 AvBLen= 4.1 - IPart= 19 NShTot= 149 NBatch= 21 AvBLen= 7.1 - IPart= 5 NShTot= 179 NBatch= 35 AvBLen= 5.1 - IPart= 3 NShTot= 189 NBatch= 45 AvBLen= 4.2 - IPart= 12 NShTot= 159 NBatch= 26 AvBLen= 6.1 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 6 NShTot= 175 NBatch= 32 AvBLen= 5.5 - IPart= 1 NShTot= 201 NBatch= 55 AvBLen= 3.7 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 7 NShTot= 170 NBatch= 29 AvBLen= 5.9 - IPart= 10 NShTot= 164 NBatch= 26 AvBLen= 6.3 - IPart= 15 NShTot= 154 NBatch= 23 AvBLen= 6.7 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 11 NShTot= 159 NBatch= 26 AvBLen= 6.1 - IPart= 14 NShTot= 154 NBatch= 23 AvBLen= 6.7 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476649 working-precision words and 3097 shell-pairs - PRISM was handed 33476649 working-precision words and 3097 shell-pairs - PRISM was handed 33476649 working-precision words and 3097 shell-pairs - PRISM was handed 33476649 working-precision words and 3097 shell-pairs - PRISM was handed 33476649 working-precision words and 3097 shell-pairs - PRISM was handed 33476649 working-precision words and 3097 shell-pairs - PRISM was handed 33476649 working-precision words and 3097 shell-pairs - PRISM was handed 33476649 working-precision words and 3097 shell-pairs - PRISM was handed 33476649 working-precision words and 3097 shell-pairs - PRISM was handed 33476649 working-precision words and 3097 shell-pairs - PRISM was handed 33476649 working-precision words and 3097 shell-pairs - PRISM was handed 33476649 working-precision words and 3097 shell-pairs - PRISM was handed 33476649 working-precision words and 3097 shell-pairs - PRISM was handed 33476649 working-precision words and 3097 shell-pairs - PRISM was handed 33476649 working-precision words and 3097 shell-pairs - PRISM was handed 33476649 working-precision words and 3097 shell-pairs - PRISM was handed 33476649 working-precision words and 3097 shell-pairs - PRISM was handed 33476649 working-precision words and 3097 shell-pairs - PRISM was handed 33476649 working-precision words and 3097 shell-pairs - PRISM was handed 33476649 working-precision words and 3097 shell-pairs - IPart= 8 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 10 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 0 NShTot= 2090 NBatch= 190 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 4 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 3 NShTot= 1914 NBatch= 174 AvBLen= 11.0 - IPart= 5 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 7 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 14 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 11 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 15 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 6 NShTot= 1771 NBatch= 161 AvBLen= 11.0 - IPart= 1 NShTot= 2002 NBatch= 182 AvBLen= 11.0 - IPart= 2 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 16 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 9 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 12 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 13 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.402446894610D-01 Y= -3.340166168147D-01 Z= 4.788901946721D-01 - I= 1 X= -1.034866750963D+00 Y= -9.324601339556D+00 Z= 2.244757200609D+00 - I= 2 X= -1.944229331796D+00 Y= 1.029245376996D+01 Z= -4.486425321682D+00 - I= 3 X= 2.488414591770D+00 Y= 2.276308704309D+00 Z= 7.037108218668D-01 - I= 4 X= 2.398149616701D+00 Y= -2.326254785214D+00 Z= -5.576908870191D-01 - I= 5 X= 2.715122256311D+00 Y= 1.212165790930D+00 Z= 6.286504900964D-01 - I= 6 X= -1.212838500794D+00 Y= 8.767293750502D-01 Z= 2.390537991586D+00 - I= 7 X= -7.176504064323D-01 Y= 1.957926162334D+00 Z= -1.975896347679D+00 - I= 8 X= 1.114630784353D+00 Y= -1.890120646041D+00 Z= 1.951210275319D+00 - I= 9 X= 1.792407777007D+00 Y= -8.522203986798D-01 Z= -2.196971999132D+00 - I= 10 X= -3.462020161635D+00 Y= -8.255814763335D-01 Z= 2.122277734728D+00 - I= 11 X= -2.137119874521D+00 Y= -1.396805156757D+00 Z= -8.241599586922D-01 - Leave Link 701 at Thu May 23 14:15:03 2019, MaxMem= 671088640 cpu: 5.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:15:03 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670733775 working-precision words and 3255 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5299140 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472171 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472171 working-precision words and 3255 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472171 working-precision words and 3255 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472171 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472171 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472171 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472171 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472171 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472171 working-precision words and 3255 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472171 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472171 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472171 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472171 working-precision words and 3255 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472171 working-precision words and 3255 shell-pairs - PrismC was handed 33472171 working-precision words and 3255 shell-pairs - PrismC was handed 33472171 working-precision words and 3255 shell-pairs - PrismC was handed 33472171 working-precision words and 3255 shell-pairs - PrismC was handed 33472171 working-precision words and 3255 shell-pairs - PrismC was handed 33472171 working-precision words and 3255 shell-pairs - PrismC was handed 33472171 working-precision words and 3255 shell-pairs - IPart= 1 NShTot= 311706 NShNF= 311706 NShFF= 0 MinMC= 7 - NShCPU= 311706 NBCPU= 6987 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 276737 NShNF= 276737 NShFF= 0 MinMC= 7 - NShCPU= 276737 NBCPU= 6306 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 291103 NShNF= 291103 NShFF= 0 MinMC= 7 - NShCPU= 291103 NBCPU= 6687 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 184873 NShNF= 184873 NShFF= 0 MinMC= 7 - NShCPU= 184873 NBCPU= 4272 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 200235 NShNF= 200235 NShFF= 0 MinMC= 7 - NShCPU= 200235 NBCPU= 4403 AvBCPU= 45.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 177036 NShNF= 177036 NShFF= 0 MinMC= 7 - NShCPU= 177036 NBCPU= 4426 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 185961 NShNF= 185961 NShFF= 0 MinMC= 7 - NShCPU= 185961 NBCPU= 4388 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 159236 NShNF= 159236 NShFF= 0 MinMC= 7 - NShCPU= 159236 NBCPU= 4501 AvBCPU= 35.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 194142 NShNF= 194142 NShFF= 0 MinMC= 7 - NShCPU= 194142 NBCPU= 4415 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 181980 NShNF= 181980 NShFF= 0 MinMC= 7 - NShCPU= 181980 NBCPU= 4328 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 188854 NShNF= 188854 NShFF= 0 MinMC= 7 - NShCPU= 188854 NBCPU= 4836 AvBCPU= 39.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 186947 NShNF= 186947 NShFF= 0 MinMC= 7 - NShCPU= 186947 NBCPU= 4326 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 196694 NShNF= 196694 NShFF= 0 MinMC= 7 - NShCPU= 196694 NBCPU= 4597 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 294538 NShNF= 294538 NShFF= 0 MinMC= 7 - NShCPU= 294538 NBCPU= 6706 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 178650 NShNF= 178650 NShFF= 0 MinMC= 7 - NShCPU= 178650 NBCPU= 4023 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 213410 NShNF= 213410 NShFF= 0 MinMC= 7 - NShCPU= 213410 NBCPU= 4554 AvBCPU= 46.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 204991 NShNF= 204991 NShFF= 0 MinMC= 7 - NShCPU= 204991 NBCPU= 4295 AvBCPU= 47.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 163542 NShNF= 163542 NShFF= 0 MinMC= 7 - NShCPU= 163542 NBCPU= 4232 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 172663 NShNF= 172663 NShFF= 0 MinMC= 7 - NShCPU= 172663 NBCPU= 3989 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 191065 NShNF= 191065 NShFF= 0 MinMC= 7 - NShCPU= 191065 NBCPU= 4648 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5707777 LenVP= 33472172 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 18 10108 of 11638 points in 12 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 8881 of 9854 points in 10 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10735 of 11596 points in 11 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10454 of 11526 points in 10 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9870 of 11152 points in 9 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10312 of 11280 points in 12 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10467 of 12074 points in 13 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 8536 of 8920 points in 7 batches and 41 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 13454 of 13774 points in 12 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 16615 of 18122 points in 16 batches and 108 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 16141 of 17496 points in 15 batches and 92 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10798 of 12270 points in 14 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11659 of 13584 points in 13 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 8273 of 8892 points in 9 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11800 of 13518 points in 12 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10917 of 12348 points in 12 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 14735 of 15614 points in 13 batches and 96 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10469 of 11076 points in 9 batches and 38 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 9727 of 10492 points in 9 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11241 of 12130 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.402446894610D-01 Y= -3.340166168147D-01 Z= 4.788901946721D-01 - I= 1 X= -1.788403905276D-03 Y= 1.821545070632D-03 Z= 5.343581507509D-04 - I= 2 X= 1.153793448872D-03 Y= 7.184678968706D-04 Z= -1.047258787312D-03 - I= 3 X= 4.777208261473D-04 Y= 7.871189523412D-05 Z= 3.593755770925D-04 - I= 4 X= -2.779790244314D-04 Y= 4.144636679806D-04 Z= -5.530438963092D-04 - I= 5 X= 7.130813235356D-05 Y= -6.760927616867D-06 Z= -1.012719658237D-04 - I= 6 X= 1.714642498793D-04 Y= 7.594084114326D-06 Z= -1.363255266984D-04 - I= 7 X= -1.923625073054D-04 Y= -5.090329402235D-05 Z= 7.394197052712D-05 - I= 8 X= -1.196692771319D-04 Y= 3.935590206172D-05 Z= 1.869880232455D-04 - I= 9 X= 1.858579962601D-04 Y= -1.938993504942D-04 Z= 1.413771632799D-04 - I= 10 X= 4.246449528331D-04 Y= -2.460874570215D-03 Z= 4.213958524093D-04 - I= 11 X= -1.063748921850D-04 Y= -3.677003744718D-04 Z= 1.204634388579D-04 - Leave Link 703 at Thu May 23 14:15:07 2019, MaxMem= 671088640 cpu: 86.6 elap: 4.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.40244689D-01-3.34016617D-01 4.78890195D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001788404 0.001821545 0.000534358 - 2 8 0.001153793 0.000718468 -0.001047259 - 3 6 0.000477721 0.000078712 0.000359376 - 4 6 -0.000277979 0.000414464 -0.000553044 - 5 1 0.000071308 -0.000006761 -0.000101272 - 6 1 0.000171464 0.000007594 -0.000136326 - 7 1 -0.000192363 -0.000050903 0.000073942 - 8 1 -0.000119669 0.000039356 0.000186988 - 9 1 0.000185858 -0.000193899 0.000141377 - 10 1 0.000424645 -0.002460875 0.000421396 - 11 1 -0.000106375 -0.000367700 0.000120463 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002460875 RMS 0.000728030 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001206962 -0.000830755 0.002157555 - 2 8 0.001181416 -0.001177724 -0.000401758 - 3 6 0.000517015 0.000270081 0.000152693 - 4 6 -0.000221051 -0.000709856 0.000046378 - 5 1 0.000056331 -0.000070149 -0.000085396 - 6 1 0.000152649 -0.000099019 -0.000122212 - 7 1 -0.000190166 0.000074960 0.000057269 - 8 1 -0.000085711 0.000113942 0.000174657 - 9 1 0.000144853 0.000243991 -0.000107766 - 10 1 -0.000166148 0.001872276 -0.001697285 - 11 1 -0.000182225 0.000312254 -0.000174134 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002157555 RMS 0.000728030 - Final forces over variables, Energy=-2.30711630D+02: - -5.50382491D-04 1.09764786D-05-6.60064388D-05-7.21084997D-05 - -2.79009625D-05 1.02817062D-04 1.79781595D-06-3.84619335D-05 - -2.79936934D-05-1.17333728D-04-1.09800085D-03 6.05868385D-04 - 6.25239605D-04-4.06716112D-06-9.38805221D-06 5.97882614D-05 - -2.86533590D-05-4.72895319D-05 2.73313444D-05 1.11539369D-04 - 4.87814672D-05-3.48089605D-04-2.00264950D-05 1.33015585D-04 - 8.69517137D-05-2.46142389D-04 4.55266343D-05 9.54629441D-05 - 4.62018999D-04 2.94602920D-05-5.26665900D-05 3.91935281D-05 - 7.48323483D-05-7.29453368D-06 8.45655844D-05 7.37718634D-06 - -7.47496956D-05 1.71104224D-05 4.50217648D-05 5.51292651D-05 - 1.44485439D-04 - Leave Link 716 at Thu May 23 14:15:07 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002340711 RMS 0.000597277 - Search for a saddle point. - Step number 45 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 38 39 41 42 43 - 44 45 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00130 0.00029 0.00090 0.00262 0.00378 - Eigenvalues --- 0.01443 0.02944 0.03652 0.04516 0.04560 - Eigenvalues --- 0.04747 0.09060 0.11544 0.11914 0.12622 - Eigenvalues --- 0.13555 0.16182 0.17294 0.29847 0.33726 - Eigenvalues --- 0.33922 0.34298 0.34903 0.35159 0.36635 - Eigenvalues --- 0.48627 0.52775 - Eigenvectors required to have negative eigenvalues: - R3 D3 D1 D13 D15 - 1 -0.64022 -0.31212 -0.26819 -0.23782 -0.23663 - D14 D4 D7 D10 D6 - 1 -0.23609 -0.16182 -0.16181 -0.16159 -0.16028 - RFO step: Lambda0=4.908755777D-05 Lambda=-3.04633182D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.06705090 RMS(Int)= 0.00465658 - Iteration 2 RMS(Cart)= 0.00611494 RMS(Int)= 0.00018578 - Iteration 3 RMS(Cart)= 0.00004303 RMS(Int)= 0.00018172 - Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018172 - ITry= 1 IFail=0 DXMaxC= 2.05D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47247 -0.00116 0.00000 0.00037 0.00037 2.47284 - R2 1.83756 0.00009 0.00000 -0.00012 -0.00012 1.83744 - R3 4.87055 -0.00019 0.00000 0.07087 0.07087 4.94142 - R4 2.87911 -0.00008 0.00000 -0.00008 -0.00008 2.87903 - R5 2.05978 -0.00004 0.00000 0.00005 0.00005 2.05983 - R6 2.05933 0.00021 0.00000 0.00009 0.00009 2.05942 - R7 2.05813 0.00001 0.00000 0.00001 0.00001 2.05814 - R8 2.06052 -0.00008 0.00000 -0.00048 -0.00048 2.06004 - R9 2.05955 -0.00003 0.00000 0.00001 0.00001 2.05955 - R10 2.05812 -0.00038 0.00000 -0.00010 -0.00010 2.05802 - A1 1.86533 -0.00234 0.00000 -0.01566 -0.01631 1.84901 - A2 1.59415 0.00075 0.00000 -0.05623 -0.05694 1.53721 - A3 2.76396 0.00178 0.00000 0.03650 0.03598 2.79994 - A4 1.94352 0.00006 0.00000 -0.00010 -0.00010 1.94342 - A5 1.93834 -0.00008 0.00000 0.00101 0.00101 1.93936 - A6 1.93823 0.00005 0.00000 -0.00072 -0.00072 1.93751 - A7 1.88254 -0.00001 0.00000 -0.00148 -0.00148 1.88106 - A8 1.88706 -0.00007 0.00000 -0.00082 -0.00082 1.88623 - A9 1.87137 0.00006 0.00000 0.00212 0.00212 1.87348 - A10 1.93895 0.00034 0.00000 0.00290 0.00290 1.94185 - A11 1.94299 0.00015 0.00000 -0.00261 -0.00262 1.94037 - A12 1.93872 -0.00111 0.00000 -0.00188 -0.00189 1.93683 - A13 1.87669 -0.00008 0.00000 0.00133 0.00133 1.87802 - A14 1.87944 0.00037 0.00000 0.00277 0.00277 1.88221 - A15 1.88428 0.00036 0.00000 -0.00238 -0.00239 1.88189 - A16 2.42356 -0.00128 0.00000 -0.00186 -0.00186 2.42170 - D1 -2.55160 0.00017 0.00000 0.20711 0.20679 -2.34481 - D2 1.09468 -0.00022 0.00000 -0.03270 -0.03287 1.06182 - D3 -1.48531 0.00039 0.00000 0.16409 0.16426 -1.32104 - D4 1.07607 0.00001 0.00000 -0.04142 -0.04142 1.03464 - D5 -1.01496 -0.00023 0.00000 -0.04331 -0.04330 -1.05827 - D6 -3.11545 -0.00004 0.00000 -0.03725 -0.03725 3.13048 - D7 -1.02232 0.00004 0.00000 -0.04017 -0.04017 -1.06249 - D8 -3.11335 -0.00019 0.00000 -0.04205 -0.04205 3.12779 - D9 1.06935 -0.00000 0.00000 -0.03599 -0.03599 1.03335 - D10 -3.10308 -0.00000 0.00000 -0.04302 -0.04302 3.13708 - D11 1.08907 -0.00024 0.00000 -0.04490 -0.04490 1.04417 - D12 -1.01142 -0.00005 0.00000 -0.03885 -0.03885 -1.05027 - D13 -0.51387 0.00009 0.00000 0.13132 0.13133 -0.38254 - D14 1.61287 0.00007 0.00000 0.13556 0.13556 1.74843 - D15 -2.64878 0.00035 0.00000 0.13732 0.13732 -2.51146 - Item Value Threshold Converged? - Maximum Force 0.002341 0.000450 NO - RMS Force 0.000597 0.000300 NO - Maximum Displacement 0.204636 0.001800 NO - RMS Displacement 0.068837 0.001200 NO - Predicted change in Energy=-1.441116D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:15:07 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.699178 -0.352686 -0.299662 - 2 8 0 1.298378 0.809491 -0.748055 - 3 6 0 -1.927910 0.147789 -0.346079 - 4 6 0 -1.555467 -0.447890 1.005793 - 5 1 0 -3.006888 0.137726 -0.500471 - 6 1 0 -1.469905 -0.411883 -1.161347 - 7 1 0 -1.584653 1.178258 -0.426675 - 8 1 0 -1.901200 -1.478092 1.092573 - 9 1 0 -2.001729 0.119424 1.822381 - 10 1 0 2.419434 -0.632665 -0.889808 - 11 1 0 -0.475857 -0.445043 1.148898 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308569 0.000000 - 3 C 3.661747 3.317886 0.000000 - 4 C 3.507989 3.577907 1.523517 0.000000 - 5 H 4.735809 4.364388 1.090015 2.172189 0.000000 - 6 H 3.284675 3.053843 1.089800 2.169127 1.761007 - 7 H 3.625392 2.924234 1.089122 2.167297 1.763776 - 8 H 4.020893 4.342608 2.171157 1.090128 2.524125 - 9 H 4.292163 4.239580 2.169901 1.089867 2.531071 - 10 H 0.972332 1.832123 4.450186 4.407639 5.494549 - 11 H 2.614887 2.884475 2.166763 1.089056 3.076712 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.755408 0.000000 - 8 H 2.530410 3.076445 0.000000 - 9 H 3.076972 2.520582 1.759199 0.000000 - 10 H 3.905053 4.418897 4.828298 5.241020 0.000000 - 11 H 2.515246 2.519318 1.761239 1.760820 3.546017 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 2.15D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.795875 -0.532509 0.225384 - 2 8 0 -1.618442 0.623966 -0.360650 - 3 6 0 1.645960 0.717356 0.225290 - 4 6 0 1.681051 -0.748860 -0.187120 - 5 1 0 2.646738 1.094345 0.436134 - 6 1 0 1.041534 0.858920 1.120998 - 7 1 0 1.211306 1.333723 -0.560429 - 8 1 0 2.119651 -1.369028 0.594801 - 9 1 0 2.273884 -0.889566 -1.090758 - 10 1 0 -2.618003 -0.448889 0.737773 - 11 1 0 0.677363 -1.122134 -0.385410 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7994929 2.6089081 2.3244200 - Leave Link 202 at Thu May 23 14:15:07 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 120.2233065850 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:15:07 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.17D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:15:08 2019, MaxMem= 671088640 cpu: 5.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:15:08 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999992 0.003835 0.000773 -0.000534 Ang= 0.45 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652952053226 - Leave Link 401 at Thu May 23 14:15:08 2019, MaxMem= 671088640 cpu: 12.2 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.704159106857 - DIIS: error= 4.91D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.704159106857 IErMin= 1 ErrMin= 4.91D-03 - ErrMax= 4.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-02 BMatP= 2.08D-02 - IDIUse=3 WtCom= 9.51D-01 WtEn= 4.91D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.71D-04 MaxDP=7.58D-03 OVMax= 2.54D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711259234019 Delta-E= -0.007100127162 Rises=F Damp=F - DIIS: error= 1.05D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711259234019 IErMin= 2 ErrMin= 1.05D-03 - ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-04 BMatP= 2.08D-02 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.05D-02 - Coeff-Com: -0.149D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.148D+00 0.115D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.86D-05 MaxDP=2.35D-03 DE=-7.10D-03 OVMax= 9.43D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711675320670 Delta-E= -0.000416086651 Rises=F Damp=F - DIIS: error= 8.31D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711675320670 IErMin= 3 ErrMin= 8.31D-04 - ErrMax= 8.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-04 BMatP= 8.37D-04 - IDIUse=3 WtCom= 9.92D-01 WtEn= 8.31D-03 - Coeff-Com: -0.883D-01 0.547D+00 0.541D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.875D-01 0.542D+00 0.545D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.80D-05 MaxDP=1.13D-03 DE=-4.16D-04 OVMax= 3.99D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711745767471 Delta-E= -0.000070446801 Rises=F Damp=F - DIIS: error= 3.50D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711745767471 IErMin= 4 ErrMin= 3.50D-04 - ErrMax= 3.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-05 BMatP= 4.15D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.50D-03 - Coeff-Com: 0.105D-01-0.149D+00 0.257D+00 0.881D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.105D-01-0.148D+00 0.256D+00 0.881D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.90D-05 MaxDP=6.81D-04 DE=-7.04D-05 OVMax= 3.43D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711769775584 Delta-E= -0.000024008113 Rises=F Damp=F - DIIS: error= 1.22D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711769775584 IErMin= 5 ErrMin= 1.22D-04 - ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-06 BMatP= 7.09D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 - Coeff-Com: 0.814D-02-0.693D-01 0.191D-01 0.197D+00 0.845D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.813D-02-0.692D-01 0.191D-01 0.196D+00 0.846D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.70D-06 MaxDP=3.95D-04 DE=-2.40D-05 OVMax= 2.25D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.711804563397 Delta-E= -0.000034787813 Rises=F Damp=F - DIIS: error= 1.04D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711804563397 IErMin= 1 ErrMin= 1.04D-04 - ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-06 BMatP= 2.44D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.70D-06 MaxDP=3.95D-04 DE=-3.48D-05 OVMax= 2.11D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.711807727411 Delta-E= -0.000003164014 Rises=F Damp=F - DIIS: error= 8.86D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711807727411 IErMin= 2 ErrMin= 8.86D-05 - ErrMax= 8.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 2.44D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.654D-01 0.935D+00 - Coeff: 0.654D-01 0.935D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.16D-06 MaxDP=2.72D-04 DE=-3.16D-06 OVMax= 1.75D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.711809830869 Delta-E= -0.000002103459 Rises=F Damp=F - DIIS: error= 7.77D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711809830869 IErMin= 3 ErrMin= 7.77D-05 - ErrMax= 7.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-07 BMatP= 1.18D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.347D+00 0.186D+00 0.116D+01 - Coeff: -0.347D+00 0.186D+00 0.116D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.40D-06 MaxDP=4.35D-04 DE=-2.10D-06 OVMax= 2.57D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.711812418022 Delta-E= -0.000002587153 Rises=F Damp=F - DIIS: error= 6.23D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711812418022 IErMin= 4 ErrMin= 6.23D-05 - ErrMax= 6.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-07 BMatP= 8.60D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.272D-02-0.788D+00-0.263D+00 0.205D+01 - Coeff: -0.272D-02-0.788D+00-0.263D+00 0.205D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.43D-05 MaxDP=7.93D-04 DE=-2.59D-06 OVMax= 5.01D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.711815910722 Delta-E= -0.000003492699 Rises=F Damp=F - DIIS: error= 3.32D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711815910722 IErMin= 5 ErrMin= 3.32D-05 - ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-07 BMatP= 5.30D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.193D+00-0.761D+00-0.872D+00 0.166D+01 0.780D+00 - Coeff: 0.193D+00-0.761D+00-0.872D+00 0.166D+01 0.780D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.04D-05 MaxDP=5.85D-04 DE=-3.49D-06 OVMax= 3.63D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.711817312590 Delta-E= -0.000001401868 Rises=F Damp=F - DIIS: error= 1.57D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711817312590 IErMin= 6 ErrMin= 1.57D-05 - ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-08 BMatP= 3.72D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.698D-01 0.744D+00 0.485D+00-0.189D+01-0.127D+00 0.185D+01 - Coeff: -0.698D-01 0.744D+00 0.485D+00-0.189D+01-0.127D+00 0.185D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.11D-06 MaxDP=4.28D-04 DE=-1.40D-06 OVMax= 2.82D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711817745570 Delta-E= -0.000000432980 Rises=F Damp=F - DIIS: error= 3.59D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711817745570 IErMin= 7 ErrMin= 3.59D-06 - ErrMax= 3.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-09 BMatP= 7.73D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.415D-01 0.281D+00 0.240D+00-0.703D+00-0.125D+00 0.485D+00 - Coeff-Com: 0.863D+00 - Coeff: -0.415D-01 0.281D+00 0.240D+00-0.703D+00-0.125D+00 0.485D+00 - Coeff: 0.863D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.29D-06 MaxDP=6.86D-05 DE=-4.33D-07 OVMax= 4.43D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711817759098 Delta-E= -0.000000013528 Rises=F Damp=F - DIIS: error= 1.38D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711817759098 IErMin= 8 ErrMin= 1.38D-06 - ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 6.57D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.303D-02-0.718D-01-0.266D-01 0.176D+00-0.560D-02-0.237D+00 - Coeff-Com: 0.257D+00 0.905D+00 - Coeff: 0.303D-02-0.718D-01-0.266D-01 0.176D+00-0.560D-02-0.237D+00 - Coeff: 0.257D+00 0.905D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.89D-07 MaxDP=1.46D-05 DE=-1.35D-08 OVMax= 9.44D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711817760040 Delta-E= -0.000000000942 Rises=F Damp=F - DIIS: error= 4.02D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711817760040 IErMin= 9 ErrMin= 4.02D-07 - ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-11 BMatP= 1.19D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.370D-02-0.347D-01-0.235D-01 0.843D-01 0.155D-01-0.813D-01 - Coeff-Com: -0.426D-01 0.118D+00 0.961D+00 - Coeff: 0.370D-02-0.347D-01-0.235D-01 0.843D-01 0.155D-01-0.813D-01 - Coeff: -0.426D-01 0.118D+00 0.961D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.77D-08 MaxDP=1.11D-06 DE=-9.42D-10 OVMax= 4.99D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711817760097 Delta-E= -0.000000000057 Rises=F Damp=F - DIIS: error= 2.10D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711817760097 IErMin=10 ErrMin= 2.10D-07 - ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 8.75D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.307D-03 0.815D-02 0.331D-02-0.218D-01 0.429D-02 0.252D-01 - Coeff-Com: -0.322D-01-0.113D+00 0.223D-01 0.110D+01 - Coeff: -0.307D-03 0.815D-02 0.331D-02-0.218D-01 0.429D-02 0.252D-01 - Coeff: -0.322D-01-0.113D+00 0.223D-01 0.110D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.61D-08 MaxDP=6.01D-07 DE=-5.70D-11 OVMax= 2.76D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711817760108 Delta-E= -0.000000000012 Rises=F Damp=F - DIIS: error= 9.07D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711817760108 IErMin=11 ErrMin= 9.07D-08 - ErrMax= 9.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 1.36D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.334D-03 0.233D-02 0.229D-02-0.653D-02-0.820D-03 0.412D-02 - Coeff-Com: 0.102D-01 0.140D-02-0.117D+00-0.181D+00 0.129D+01 - Coeff: -0.334D-03 0.233D-02 0.229D-02-0.653D-02-0.820D-03 0.412D-02 - Coeff: 0.102D-01 0.140D-02-0.117D+00-0.181D+00 0.129D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.94D-09 MaxDP=2.81D-07 DE=-1.15D-11 OVMax= 1.58D-06 - - SCF Done: E(UM062X) = -230.711817760 A.U. after 16 cycles - NFock= 16 Conv=0.69D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294981891338D+02 PE=-7.815878792373D+02 EE= 2.011545657584D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 14:15:47 2019, MaxMem= 671088640 cpu: 530.9 elap: 38.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.94D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670711228 working-precision words and 3253 shell-pairs - IPart= 0 NShTot= 3253 NBatch= 63 AvBLen= 51.6 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33462170 working-precision words and 3375 shell-pairs - PRISM was handed 33462170 working-precision words and 3375 shell-pairs - PRISM was handed 33462170 working-precision words and 3375 shell-pairs - PRISM was handed 33462170 working-precision words and 3375 shell-pairs - PRISM was handed 33462170 working-precision words and 3375 shell-pairs - PRISM was handed 33462170 working-precision words and 3375 shell-pairs - PRISM was handed 33462170 working-precision words and 3375 shell-pairs - PRISM was handed 33462170 working-precision words and 3375 shell-pairs - PRISM was handed 33462170 working-precision words and 3375 shell-pairs - PRISM was handed 33462170 working-precision words and 3375 shell-pairs - PRISM was handed 33462170 working-precision words and 3375 shell-pairs - PRISM was handed 33462170 working-precision words and 3375 shell-pairs - PRISM was handed 33462170 working-precision words and 3375 shell-pairs - PRISM was handed 33462170 working-precision words and 3375 shell-pairs - PRISM was handed 33462170 working-precision words and 3375 shell-pairs - PRISM was handed 33462170 working-precision words and 3375 shell-pairs - PRISM was handed 33462170 working-precision words and 3375 shell-pairs - PRISM was handed 33462170 working-precision words and 3375 shell-pairs - PRISM was handed 33462170 working-precision words and 3375 shell-pairs - PRISM was handed 33462170 working-precision words and 3375 shell-pairs - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 5 NShTot= 178 NBatch= 35 AvBLen= 5.1 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 0 NShTot= 206 NBatch= 60 AvBLen= 3.4 - IPart= 3 NShTot= 190 NBatch= 46 AvBLen= 4.1 - IPart= 10 NShTot= 162 NBatch= 26 AvBLen= 6.2 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 15 NShTot= 153 NBatch= 23 AvBLen= 6.7 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 11 NShTot= 160 NBatch= 26 AvBLen= 6.2 - IPart= 14 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 1 NShTot= 202 NBatch= 56 AvBLen= 3.6 - IPart= 4 NShTot= 181 NBatch= 38 AvBLen= 4.8 - IPart= 6 NShTot= 175 NBatch= 32 AvBLen= 5.5 - IPart= 7 NShTot= 171 NBatch= 28 AvBLen= 6.1 - IPart= 9 NShTot= 167 NBatch= 28 AvBLen= 6.0 - IPart= 12 NShTot= 157 NBatch= 25 AvBLen= 6.3 - IPart= 13 NShTot= 156 NBatch= 25 AvBLen= 6.2 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476504 working-precision words and 3103 shell-pairs - PRISM was handed 33476504 working-precision words and 3103 shell-pairs - PRISM was handed 33476504 working-precision words and 3103 shell-pairs - PRISM was handed 33476504 working-precision words and 3103 shell-pairs - PRISM was handed 33476504 working-precision words and 3103 shell-pairs - PRISM was handed 33476504 working-precision words and 3103 shell-pairs - PRISM was handed 33476504 working-precision words and 3103 shell-pairs - PRISM was handed 33476504 working-precision words and 3103 shell-pairs - PRISM was handed 33476504 working-precision words and 3103 shell-pairs - PRISM was handed 33476504 working-precision words and 3103 shell-pairs - PRISM was handed 33476504 working-precision words and 3103 shell-pairs - PRISM was handed 33476504 working-precision words and 3103 shell-pairs - PRISM was handed 33476504 working-precision words and 3103 shell-pairs - PRISM was handed 33476504 working-precision words and 3103 shell-pairs - PRISM was handed 33476504 working-precision words and 3103 shell-pairs - PRISM was handed 33476504 working-precision words and 3103 shell-pairs - PRISM was handed 33476504 working-precision words and 3103 shell-pairs - PRISM was handed 33476504 working-precision words and 3103 shell-pairs - PRISM was handed 33476504 working-precision words and 3103 shell-pairs - PRISM was handed 33476504 working-precision words and 3103 shell-pairs - IPart= 18 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 10 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 4 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 9 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 1 NShTot= 2024 NBatch= 184 AvBLen= 11.0 - IPart= 5 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 8 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 3 NShTot= 1914 NBatch= 174 AvBLen= 11.0 - IPart= 2 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 12 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 19 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 14 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 15 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 13 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 11 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 0 NShTot= 2101 NBatch= 191 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.445546017127D-01 Y= -2.479639320382D-01 Z= 5.107990100261D-01 - I= 1 X= -1.467897631675D+00 Y= -9.303248586205D+00 Z= 2.899936759336D+00 - I= 2 X= -1.547322074143D+00 Y= 9.811708293341D+00 Z= -5.307502968526D+00 - I= 3 X= 2.475575081156D+00 Y= 2.272509550819D+00 Z= 7.883610320509D-01 - I= 4 X= 2.444477689460D+00 Y= -2.322552584719D+00 Z= -5.731938903508D-01 - I= 5 X= 2.704995297347D+00 Y= 1.270509583971D+00 Z= 6.076369235129D-01 - I= 6 X= -1.180967291906D+00 Y= 7.690983982037D-01 Z= 2.442464592841D+00 - I= 7 X= -8.056969105143D-01 Y= 1.986430055671D+00 Z= -1.899683250872D+00 - I= 8 X= 1.312575509662D+00 Y= -1.904410539405D+00 Z= 1.824658203109D+00 - I= 9 X= 1.678989629822D+00 Y= -7.214538405999D-01 Z= -2.326959055714D+00 - I= 10 X= -3.477850592260D+00 Y= -3.743788486502D-01 Z= 2.234040823404D+00 - I= 11 X= -2.136878706948D+00 Y= -1.484211482427D+00 Z= -6.897591687906D-01 - Leave Link 701 at Thu May 23 14:15:47 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:15:47 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670733537 working-precision words and 3255 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5299140 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472029 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472029 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472029 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472029 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472029 working-precision words and 3255 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472029 working-precision words and 3255 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472029 working-precision words and 3255 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472029 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472029 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33472029 working-precision words and 3255 shell-pairs - PrismC was handed 33472029 working-precision words and 3255 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472029 working-precision words and 3255 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472029 working-precision words and 3255 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472029 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472029 working-precision words and 3255 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472029 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472029 working-precision words and 3255 shell-pairs - PrismC was handed 33472029 working-precision words and 3255 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33472029 working-precision words and 3255 shell-pairs - PrismC was handed 33472029 working-precision words and 3255 shell-pairs - IPart= 17 NShTot= 183817 NShNF= 183817 NShFF= 0 MinMC= 7 - NShCPU= 183817 NBCPU= 4742 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 254214 NShNF= 254214 NShFF= 0 MinMC= 7 - NShCPU= 254214 NBCPU= 6058 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 212307 NShNF= 212307 NShFF= 0 MinMC= 7 - NShCPU= 212307 NBCPU= 4823 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 245829 NShNF= 245829 NShFF= 0 MinMC= 7 - NShCPU= 245829 NBCPU= 5250 AvBCPU= 46.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 272178 NShNF= 272178 NShFF= 0 MinMC= 7 - NShCPU= 272178 NBCPU= 5998 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 241901 NShNF= 241901 NShFF= 0 MinMC= 7 - NShCPU= 241901 NBCPU= 4854 AvBCPU= 49.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 182177 NShNF= 182177 NShFF= 0 MinMC= 7 - NShCPU= 182177 NBCPU= 4537 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 233827 NShNF= 233827 NShFF= 0 MinMC= 7 - NShCPU= 233827 NBCPU= 5667 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 144940 NShNF= 144940 NShFF= 0 MinMC= 7 - NShCPU= 144940 NBCPU= 3869 AvBCPU= 37.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 150766 NShNF= 150766 NShFF= 0 MinMC= 7 - NShCPU= 150766 NBCPU= 4134 AvBCPU= 36.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 247568 NShNF= 247568 NShFF= 0 MinMC= 7 - NShCPU= 247568 NBCPU= 5641 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 194567 NShNF= 194567 NShFF= 0 MinMC= 7 - NShCPU= 194567 NBCPU= 4364 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 246459 NShNF= 246459 NShFF= 0 MinMC= 7 - NShCPU= 246459 NBCPU= 5228 AvBCPU= 47.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 152375 NShNF= 152375 NShFF= 0 MinMC= 7 - NShCPU= 152375 NBCPU= 4021 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 190527 NShNF= 190527 NShFF= 0 MinMC= 7 - NShCPU= 190527 NBCPU= 4083 AvBCPU= 46.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 204719 NShNF= 204719 NShFF= 0 MinMC= 7 - NShCPU= 204719 NBCPU= 4326 AvBCPU= 47.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 254810 NShNF= 254810 NShFF= 0 MinMC= 7 - NShCPU= 254810 NBCPU= 5709 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 163864 NShNF= 163864 NShFF= 0 MinMC= 7 - NShCPU= 163864 NBCPU= 3978 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 195900 NShNF= 195900 NShFF= 0 MinMC= 7 - NShCPU= 195900 NBCPU= 4535 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 191846 NShNF= 191846 NShFF= 0 MinMC= 7 - NShCPU= 191846 NBCPU= 5457 AvBCPU= 35.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5705729 LenVP= 33472030 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 0 11005 of 12838 points in 14 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 12515 of 13570 points in 12 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10592 of 12662 points in 12 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11440 of 12790 points in 12 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 12532 of 14202 points in 13 batches and 98 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9479 of 10072 points in 10 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9467 of 10816 points in 10 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10140 of 10824 points in 10 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 13555 of 14518 points in 13 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 12680 of 14012 points in 14 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10523 of 11140 points in 10 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11962 of 12432 points in 12 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 12178 of 12558 points in 11 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10865 of 12130 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11174 of 13022 points in 13 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 15333 of 17342 points in 16 batches and 101 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10122 of 10718 points in 10 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 9504 of 10234 points in 9 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 7975 of 8288 points in 8 batches and 36 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 12393 of 13188 points in 10 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.445546017127D-01 Y= -2.479639320382D-01 Z= 5.107990100261D-01 - I= 1 X= -7.466415796742D-05 Y= 4.852166772071D-04 Z= -8.235685895741D-05 - I= 2 X= -1.842575124664D-04 Y= 7.449786033575D-05 Z= 2.045189854538D-05 - I= 3 X= 9.087828187893D-05 Y= 2.053008653791D-05 Z= 2.003771812786D-04 - I= 4 X= -1.268482000203D-04 Y= 2.217029467078D-05 Z= -9.993857629675D-06 - I= 5 X= 2.643046492778D-08 Y= -4.370471545778D-06 Z= 6.529493047802D-06 - I= 6 X= 1.966419530568D-04 Y= 3.446845552713D-05 Z= -1.595444351912D-04 - I= 7 X= 5.530157749400D-05 Y= 3.219832508439D-05 Z= -7.354107677826D-05 - I= 8 X= 5.113965106140D-05 Y= 9.296971696271D-06 Z= 2.463197918123D-05 - I= 9 X= -3.519368376503D-06 Y= -1.404488034484D-05 Z= -3.577581526626D-05 - I= 10 X= -4.832887685957D-05 Y= -4.766693953594D-04 Z= -5.397227374804D-06 - I= 11 X= 4.363022173148D-05 Y= -1.832939236757D-04 Z= 1.146187191463D-04 - Leave Link 703 at Thu May 23 14:15:51 2019, MaxMem= 671088640 cpu: 80.3 elap: 4.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.44554602D-01-2.47963932D-01 5.10799010D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000074664 0.000485217 -0.000082357 - 2 8 -0.000184258 0.000074498 0.000020452 - 3 6 0.000090878 0.000020530 0.000200377 - 4 6 -0.000126848 0.000022170 -0.000009994 - 5 1 0.000000026 -0.000004370 0.000006529 - 6 1 0.000196642 0.000034468 -0.000159544 - 7 1 0.000055302 0.000032198 -0.000073541 - 8 1 0.000051140 0.000009297 0.000024632 - 9 1 -0.000003519 -0.000014045 -0.000035776 - 10 1 -0.000048329 -0.000476669 -0.000005397 - 11 1 0.000043630 -0.000183294 0.000114619 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000485217 RMS 0.000146796 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000040765 -0.000372465 0.000327720 - 2 8 -0.000156915 -0.000045419 0.000115038 - 3 6 0.000112575 0.000150435 0.000116308 - 4 6 -0.000117671 -0.000031851 0.000042673 - 5 1 -0.000000414 0.000007805 0.000000804 - 6 1 0.000182170 -0.000129682 -0.000123723 - 7 1 0.000053989 -0.000072799 -0.000035900 - 8 1 0.000054030 0.000017505 0.000009098 - 9 1 -0.000010444 -0.000019363 -0.000031710 - 10 1 -0.000165843 0.000288924 -0.000344380 - 11 1 0.000007759 0.000206911 -0.000075929 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000372465 RMS 0.000146796 - Final forces over variables, Energy=-2.30711818D+02: - -1.15848138D-03 9.11320588D-05-1.93089466D-04-7.68513871D-05 - -4.26799505D-05 2.05845082D-04 1.32011067D-05-8.05342295D-05 - -3.18898218D-05-3.76292152D-04-2.34071083D-03 7.53918249D-04 - 1.77746138D-03 5.82300463D-05-8.34767697D-05 5.01728458D-05 - -1.09208987D-05-7.19039238D-05 5.62141699D-05 3.44814516D-04 - 1.54416052D-04-1.11341117D-03-7.55879811D-05 3.67642173D-04 - 3.62515077D-04-1.27859013D-03 1.65706472D-04-2.21949753D-04 - 3.91608725D-04 1.28856652D-05-2.26049399D-04-3.50887854D-05 - 4.40158864D-05-1.94919178D-04-3.95856420D-06-4.76780556D-06 - -2.43702869D-04-5.27422562D-05 8.63952934D-05 6.75168358D-05 - 3.53573244D-04 - Leave Link 716 at Thu May 23 14:15:51 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001237082 RMS 0.000276450 - Search for a saddle point. - Step number 46 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 39 41 42 43 44 - 45 46 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00196 0.00005 0.00044 0.00249 0.00411 - Eigenvalues --- 0.01536 0.02833 0.03648 0.04517 0.04560 - Eigenvalues --- 0.04714 0.09057 0.11535 0.11915 0.12624 - Eigenvalues --- 0.13652 0.16181 0.17295 0.29846 0.33726 - Eigenvalues --- 0.33922 0.34296 0.34903 0.35158 0.36633 - Eigenvalues --- 0.48643 0.52794 - Eigenvectors required to have negative eigenvalues: - R3 A16 D3 A3 D1 - 1 0.89592 -0.22523 0.16355 -0.14563 0.11764 - D13 D14 D15 D11 D10 - 1 0.10232 0.09955 0.09413 0.07538 0.07426 - RFO step: Lambda0=7.792325128D-07 Lambda=-3.22602045D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.14341620 RMS(Int)= 0.04372456 - Iteration 2 RMS(Cart)= 0.05894716 RMS(Int)= 0.00470208 - Iteration 3 RMS(Cart)= 0.00454752 RMS(Int)= 0.00050001 - Iteration 4 RMS(Cart)= 0.00001203 RMS(Int)= 0.00049992 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049992 - ITry= 1 IFail=0 DXMaxC= 4.20D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47284 -0.00003 0.00000 0.00047 0.00047 2.47331 - R2 1.83744 0.00000 0.00000 0.00009 0.00009 1.83753 - R3 4.94142 -0.00029 0.00000 -0.07995 -0.07995 4.86147 - R4 2.87903 -0.00006 0.00000 -0.00038 -0.00038 2.87865 - R5 2.05983 0.00000 0.00000 0.00017 0.00017 2.06000 - R6 2.05942 0.00024 0.00000 -0.00001 -0.00001 2.05941 - R7 2.05814 -0.00005 0.00000 0.00028 0.00028 2.05843 - R8 2.06004 -0.00003 0.00000 -0.00015 -0.00015 2.05989 - R9 2.05955 -0.00003 0.00000 0.00008 0.00008 2.05964 - R10 2.05802 -0.00027 0.00000 0.00018 0.00018 2.05820 - A1 1.84901 0.00007 0.00000 -0.01055 -0.00854 1.84047 - A2 1.53721 -0.00039 0.00000 -0.07362 -0.07177 1.46545 - A3 2.79994 0.00040 0.00000 0.06266 0.06371 2.86365 - A4 1.94342 0.00004 0.00000 0.00021 0.00021 1.94363 - A5 1.93936 -0.00013 0.00000 -0.00012 -0.00012 1.93924 - A6 1.93751 0.00002 0.00000 -0.00046 -0.00046 1.93705 - A7 1.88106 0.00006 0.00000 0.00079 0.00079 1.88185 - A8 1.88623 0.00001 0.00000 0.00023 0.00023 1.88646 - A9 1.87348 -0.00000 0.00000 -0.00064 -0.00064 1.87284 - A10 1.94185 0.00013 0.00000 0.00085 0.00085 1.94270 - A11 1.94037 0.00025 0.00000 -0.00171 -0.00171 1.93866 - A12 1.93683 -0.00080 0.00000 -0.00059 -0.00059 1.93625 - A13 1.87802 -0.00008 0.00000 0.00068 0.00068 1.87870 - A14 1.88221 0.00024 0.00000 0.00100 0.00100 1.88321 - A15 1.88189 0.00028 0.00000 -0.00015 -0.00015 1.88174 - A16 2.42170 -0.00124 0.00000 -0.14081 -0.14081 2.28089 - D1 -2.34481 0.00012 0.00000 0.16654 0.16613 -2.17868 - D2 1.06182 0.00007 0.00000 0.30329 0.30242 1.36424 - D3 -1.32104 0.00017 0.00000 0.46282 0.46369 -0.85735 - D4 1.03464 0.00009 0.00000 -0.07651 -0.07651 0.95813 - D5 -1.05827 -0.00006 0.00000 -0.07679 -0.07679 -1.13505 - D6 3.13048 -0.00005 0.00000 -0.07507 -0.07507 3.05541 - D7 -1.06249 0.00008 0.00000 -0.07757 -0.07757 -1.14006 - D8 3.12779 -0.00008 0.00000 -0.07785 -0.07785 3.04994 - D9 1.03335 -0.00007 0.00000 -0.07614 -0.07614 0.95722 - D10 3.13708 0.00015 0.00000 -0.07638 -0.07638 3.06070 - D11 1.04417 -0.00001 0.00000 -0.07666 -0.07666 0.96751 - D12 -1.05027 0.00000 0.00000 -0.07495 -0.07495 -1.12522 - D13 -0.38254 0.00019 0.00000 -0.12074 -0.12074 -0.50328 - D14 1.74843 0.00001 0.00000 -0.11940 -0.11940 1.62903 - D15 -2.51146 0.00019 0.00000 -0.11817 -0.11817 -2.62963 - Item Value Threshold Converged? - Maximum Force 0.001237 0.000450 NO - RMS Force 0.000276 0.000300 YES - Maximum Displacement 0.420112 0.001800 NO - RMS Displacement 0.149472 0.001200 NO - Predicted change in Energy=-2.388273D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:15:51 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.560557 -0.425789 -0.348349 - 2 8 0 1.243515 0.823307 -0.576940 - 3 6 0 -1.845870 0.142972 -0.356220 - 4 6 0 -1.533831 -0.421928 1.023639 - 5 1 0 -2.898058 0.012980 -0.609862 - 6 1 0 -1.253675 -0.351545 -1.125901 - 7 1 0 -1.615510 1.206555 -0.403534 - 8 1 0 -1.837808 -1.465771 1.102336 - 9 1 0 -2.056395 0.133864 1.802055 - 10 1 0 2.197121 -0.662988 -1.044081 - 11 1 0 -0.466666 -0.367228 1.234404 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308820 0.000000 - 3 C 3.453592 3.171099 0.000000 - 4 C 3.384908 3.438911 1.523316 0.000000 - 5 H 4.487779 4.220230 1.090107 2.172231 0.000000 - 6 H 2.920616 2.813821 1.089794 2.168862 1.761582 - 7 H 3.571414 2.889805 1.089272 2.166899 1.764121 - 8 H 3.838611 4.189796 2.171521 1.090048 2.498491 - 9 H 4.244972 4.126057 2.168537 1.089912 2.557412 - 10 H 0.972378 1.826652 4.179533 4.272420 5.158132 - 11 H 2.572581 2.760989 2.166239 1.089153 3.075312 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.755111 0.000000 - 8 H 2.558857 3.075449 0.000000 - 9 H 3.074557 2.491921 1.759608 0.000000 - 10 H 3.465787 4.294374 4.640281 5.179561 0.000000 - 11 H 2.488105 2.545482 1.761894 1.760840 3.517773 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.36D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.700648 -0.501304 0.305600 - 2 8 0 -1.550404 0.542825 -0.469145 - 3 6 0 1.529655 0.719648 0.264229 - 4 6 0 1.636881 -0.722855 -0.213454 - 5 1 0 2.484102 1.083992 0.644516 - 6 1 0 0.794144 0.815055 1.062709 - 7 1 0 1.215468 1.376511 -0.545913 - 8 1 0 2.028656 -1.371510 0.570103 - 9 1 0 2.303131 -0.802841 -1.072303 - 10 1 0 -2.478679 -0.306230 0.855267 - 11 1 0 0.662381 -1.107907 -0.510671 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7750008 2.8186417 2.5575731 - Leave Link 202 at Thu May 23 14:15:51 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.2656154506 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:15:52 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.13D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:15:52 2019, MaxMem= 671088640 cpu: 5.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:15:52 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999929 0.009506 0.004337 -0.005793 Ang= 1.37 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652484913061 - Leave Link 401 at Thu May 23 14:15:53 2019, MaxMem= 671088640 cpu: 13.3 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.686860788021 - DIIS: error= 7.27D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.686860788021 IErMin= 1 ErrMin= 7.27D-03 - ErrMax= 7.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-02 BMatP= 6.10D-02 - IDIUse=3 WtCom= 9.27D-01 WtEn= 7.27D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.006 Goal= None Shift= 0.000 - Gap= 0.984 Goal= None Shift= 0.000 - GapD= 0.984 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.97D-04 MaxDP=1.60D-02 OVMax= 5.59D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.709938603082 Delta-E= -0.023077815061 Rises=F Damp=F - DIIS: error= 2.68D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.709938603082 IErMin= 2 ErrMin= 2.68D-03 - ErrMax= 2.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-03 BMatP= 6.10D-02 - IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02 - Coeff-Com: -0.166D+00 0.117D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.162D+00 0.116D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.64D-04 MaxDP=5.64D-03 DE=-2.31D-02 OVMax= 2.53D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711719290533 Delta-E= -0.001780687451 Rises=F Damp=F - DIIS: error= 7.80D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711719290533 IErMin= 3 ErrMin= 7.80D-04 - ErrMax= 7.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-04 BMatP= 2.59D-03 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.80D-03 - Coeff-Com: -0.418D-01 0.173D+00 0.869D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.415D-01 0.171D+00 0.870D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.79D-05 MaxDP=1.87D-03 DE=-1.78D-03 OVMax= 8.85D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711838127167 Delta-E= -0.000118836634 Rises=F Damp=F - DIIS: error= 7.64D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711838127167 IErMin= 4 ErrMin= 7.64D-04 - ErrMax= 7.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-04 BMatP= 3.64D-04 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.64D-03 - Coeff-Com: 0.131D-01-0.172D+00 0.532D+00 0.627D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.130D-01-0.170D+00 0.528D+00 0.630D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.84D-05 MaxDP=1.43D-03 DE=-1.19D-04 OVMax= 5.20D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711918706900 Delta-E= -0.000080579733 Rises=F Damp=F - DIIS: error= 2.59D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711918706900 IErMin= 5 ErrMin= 2.59D-04 - ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-05 BMatP= 3.01D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 - Coeff-Com: 0.109D-01-0.886D-01 0.729D-01 0.242D+00 0.763D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.108D-01-0.884D-01 0.727D-01 0.241D+00 0.764D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.44D-05 MaxDP=7.05D-04 DE=-8.06D-05 OVMax= 3.46D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711937346079 Delta-E= -0.000018639179 Rises=F Damp=F - DIIS: error= 1.92D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711937346079 IErMin= 6 ErrMin= 1.92D-04 - ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-06 BMatP= 2.92D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 - Coeff-Com: -0.339D-02 0.512D-01-0.174D+00-0.179D+00 0.813D-01 0.122D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.338D-02 0.511D-01-0.173D+00-0.178D+00 0.812D-01 0.122D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.74D-05 MaxDP=1.04D-03 DE=-1.86D-05 OVMax= 5.38D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711951725110 Delta-E= -0.000014379032 Rises=F Damp=F - DIIS: error= 1.37D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711951725110 IErMin= 7 ErrMin= 1.37D-04 - ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 7.07D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 - Coeff-Com: -0.205D-02 0.176D-01-0.220D-01-0.472D-01-0.129D+00 0.735D-01 - Coeff-Com: 0.111D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.205D-02 0.176D-01-0.219D-01-0.471D-01-0.129D+00 0.734D-01 - Coeff: 0.111D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.18D-05 MaxDP=7.13D-04 DE=-1.44D-05 OVMax= 4.09D-03 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711958830671 Delta-E= -0.000007105560 Rises=F Damp=F - DIIS: error= 1.10D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711958830671 IErMin= 8 ErrMin= 1.10D-04 - ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 2.49D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 - Coeff-Com: 0.285D-02-0.376D-01 0.109D+00 0.129D+00 0.441D-01-0.724D+00 - Coeff-Com: -0.777D+00 0.225D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.285D-02-0.376D-01 0.109D+00 0.128D+00 0.440D-01-0.723D+00 - Coeff: -0.776D+00 0.225D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.20D-05 MaxDP=1.31D-03 DE=-7.11D-06 OVMax= 7.73D-03 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711968547407 Delta-E= -0.000009716736 Rises=F Damp=F - DIIS: error= 6.54D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711968547407 IErMin= 9 ErrMin= 6.54D-05 - ErrMax= 6.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-07 BMatP= 1.57D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.136D-02-0.133D-01 0.209D-01 0.368D-01 0.984D-01-0.109D+00 - Coeff-Com: -0.831D+00 0.152D+00 0.164D+01 - Coeff: 0.136D-02-0.133D-01 0.209D-01 0.368D-01 0.984D-01-0.109D+00 - Coeff: -0.831D+00 0.152D+00 0.164D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.30D-05 MaxDP=1.36D-03 DE=-9.72D-06 OVMax= 8.08D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711974037527 Delta-E= -0.000005490120 Rises=F Damp=F - DIIS: error= 2.36D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711974037527 IErMin=10 ErrMin= 2.36D-05 - ErrMax= 2.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 7.09D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.748D-03 0.114D-01-0.404D-01-0.436D-01 0.217D-01 0.279D+00 - Coeff-Com: 0.182D-01-0.989D+00 0.693D+00 0.105D+01 - Coeff: -0.748D-03 0.114D-01-0.404D-01-0.436D-01 0.217D-01 0.279D+00 - Coeff: 0.182D-01-0.989D+00 0.693D+00 0.105D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.29D-05 MaxDP=7.56D-04 DE=-5.49D-06 OVMax= 4.52D-03 - - Cycle 11 Pass 0 IDiag 1: - E= -230.711975040130 Delta-E= -0.000001002603 Rises=F Damp=F - DIIS: error= 4.12D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711975040130 IErMin=11 ErrMin= 4.12D-06 - ErrMax= 4.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-09 BMatP= 1.93D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.191D-03 0.204D-02-0.403D-02-0.586D-02-0.985D-02 0.261D-01 - Coeff-Com: 0.937D-01-0.675D-01-0.145D+00 0.540D-01 0.106D+01 - Coeff: -0.191D-03 0.204D-02-0.403D-02-0.586D-02-0.985D-02 0.261D-01 - Coeff: 0.937D-01-0.675D-01-0.145D+00 0.540D-01 0.106D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.56D-06 MaxDP=8.96D-05 DE=-1.00D-06 OVMax= 5.37D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 12 Pass 1 IDiag 1: - E= -230.711974671860 Delta-E= 0.000000368270 Rises=F Damp=F - DIIS: error= 4.31D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711974671860 IErMin= 1 ErrMin= 4.31D-05 - ErrMax= 4.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 1.15D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.56D-06 MaxDP=8.96D-05 DE= 3.68D-07 OVMax= 1.79D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711974948251 Delta-E= -0.000000276391 Rises=F Damp=F - DIIS: error= 5.59D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711974948251 IErMin= 2 ErrMin= 5.59D-06 - ErrMax= 5.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-08 BMatP= 1.15D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.862D-01 0.109D+01 - Coeff: -0.862D-01 0.109D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.72D-06 MaxDP=6.56D-05 DE=-2.76D-07 OVMax= 5.31D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711974961992 Delta-E= -0.000000013741 Rises=F Damp=F - DIIS: error= 8.47D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711974961992 IErMin= 2 ErrMin= 5.59D-06 - ErrMax= 8.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-08 BMatP= 4.62D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.695D-01 0.556D+00 0.514D+00 - Coeff: -0.695D-01 0.556D+00 0.514D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.12D-07 MaxDP=1.38D-05 DE=-1.37D-08 OVMax= 3.50D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711974968609 Delta-E= -0.000000006617 Rises=F Damp=F - DIIS: error= 2.61D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711974968609 IErMin= 4 ErrMin= 2.61D-06 - ErrMax= 2.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-09 BMatP= 3.89D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.107D-02-0.111D+00 0.185D+00 0.926D+00 - Coeff: -0.107D-02-0.111D+00 0.185D+00 0.926D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.60D-07 MaxDP=8.44D-06 DE=-6.62D-09 OVMax= 2.35D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711974969814 Delta-E= -0.000000001205 Rises=F Damp=F - DIIS: error= 1.20D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711974969814 IErMin= 5 ErrMin= 1.20D-06 - ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-10 BMatP= 4.08D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.690D-02-0.115D+00 0.264D-01 0.413D+00 0.669D+00 - Coeff: 0.690D-02-0.115D+00 0.264D-01 0.413D+00 0.669D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.40D-08 MaxDP=3.64D-06 DE=-1.21D-09 OVMax= 1.38D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711974970082 Delta-E= -0.000000000268 Rises=F Damp=F - DIIS: error= 6.56D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711974970082 IErMin= 6 ErrMin= 6.56D-07 - ErrMax= 6.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-11 BMatP= 6.71D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.299D-03 0.153D-01-0.146D-01-0.103D+00-0.359D-01 0.114D+01 - Coeff: -0.299D-03 0.153D-01-0.146D-01-0.103D+00-0.359D-01 0.114D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.39D-08 MaxDP=2.95D-06 DE=-2.68D-10 OVMax= 1.77D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711974970239 Delta-E= -0.000000000157 Rises=F Damp=F - DIIS: error= 5.64D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711974970239 IErMin= 7 ErrMin= 5.64D-07 - ErrMax= 5.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-11 BMatP= 6.86D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.147D-02 0.230D-01-0.352D-02-0.780D-01-0.134D+00-0.652D-01 - Coeff-Com: 0.126D+01 - Coeff: -0.147D-02 0.230D-01-0.352D-02-0.780D-01-0.134D+00-0.652D-01 - Coeff: 0.126D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.50D-08 MaxDP=3.18D-06 DE=-1.57D-10 OVMax= 1.91D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711974970379 Delta-E= -0.000000000140 Rises=F Damp=F - DIIS: error= 4.66D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711974970379 IErMin= 8 ErrMin= 4.66D-07 - ErrMax= 4.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 4.30D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.111D-03-0.156D-01 0.167D-01 0.110D+00 0.542D-01-0.109D+01 - Coeff-Com: -0.198D+00 0.212D+01 - Coeff: 0.111D-03-0.156D-01 0.167D-01 0.110D+00 0.542D-01-0.109D+01 - Coeff: -0.198D+00 0.212D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.14D-07 MaxDP=6.74D-06 DE=-1.40D-10 OVMax= 4.00D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711974970581 Delta-E= -0.000000000202 Rises=F Damp=F - DIIS: error= 2.58D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711974970581 IErMin= 9 ErrMin= 2.58D-07 - ErrMax= 2.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 2.88D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.109D-02-0.219D-01 0.851D-02 0.956D-01 0.111D+00-0.305D+00 - Coeff-Com: -0.919D+00 0.652D+00 0.138D+01 - Coeff: 0.109D-02-0.219D-01 0.851D-02 0.956D-01 0.111D+00-0.305D+00 - Coeff: -0.919D+00 0.652D+00 0.138D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.95D-08 MaxDP=6.03D-06 DE=-2.02D-10 OVMax= 3.50D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711974970660 Delta-E= -0.000000000079 Rises=F Damp=F - DIIS: error= 7.39D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711974970660 IErMin=10 ErrMin= 7.39D-08 - ErrMax= 7.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 1.06D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.470D-05 0.272D-02-0.395D-02-0.215D-01-0.101D-01 0.280D+00 - Coeff-Com: -0.805D-02-0.561D+00 0.124D+00 0.120D+01 - Coeff: -0.470D-05 0.272D-02-0.395D-02-0.215D-01-0.101D-01 0.280D+00 - Coeff: -0.805D-02-0.561D+00 0.124D+00 0.120D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.43D-08 MaxDP=2.06D-06 DE=-7.86D-11 OVMax= 1.20D-05 - - Cycle 22 Pass 1 IDiag 1: - E= -230.711974970669 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 9.95D-09 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711974970669 IErMin=11 ErrMin= 9.95D-09 - ErrMax= 9.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-14 BMatP= 1.36D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.107D-03 0.211D-02-0.913D-03-0.896D-02-0.102D-01 0.268D-01 - Coeff-Com: 0.881D-01-0.564D-01-0.140D+00-0.312D-03 0.110D+01 - Coeff: -0.107D-03 0.211D-02-0.913D-03-0.896D-02-0.102D-01 0.268D-01 - Coeff: 0.881D-01-0.564D-01-0.140D+00-0.312D-03 0.110D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.29D-09 MaxDP=2.45D-07 DE=-8.98D-12 OVMax= 1.45D-06 - - SCF Done: E(UM062X) = -230.711974971 A.U. after 22 cycles - NFock= 22 Conv=0.43D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295002977797D+02 PE=-7.856646967571D+02 EE= 2.031868085562D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 14:16:42 2019, MaxMem= 671088640 cpu: 657.2 elap: 49.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.29D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709350 working-precision words and 3273 shell-pairs - IPart= 0 NShTot= 3273 NBatch= 60 AvBLen= 54.6 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461232 working-precision words and 3390 shell-pairs - PRISM was handed 33461232 working-precision words and 3390 shell-pairs - PRISM was handed 33461232 working-precision words and 3390 shell-pairs - PRISM was handed 33461232 working-precision words and 3390 shell-pairs - PRISM was handed 33461232 working-precision words and 3390 shell-pairs - PRISM was handed 33461232 working-precision words and 3390 shell-pairs - PRISM was handed 33461232 working-precision words and 3390 shell-pairs - PRISM was handed 33461232 working-precision words and 3390 shell-pairs - PRISM was handed 33461232 working-precision words and 3390 shell-pairs - PRISM was handed 33461232 working-precision words and 3390 shell-pairs - PRISM was handed 33461232 working-precision words and 3390 shell-pairs - PRISM was handed 33461232 working-precision words and 3390 shell-pairs - PRISM was handed 33461232 working-precision words and 3390 shell-pairs - PRISM was handed 33461232 working-precision words and 3390 shell-pairs - PRISM was handed 33461232 working-precision words and 3390 shell-pairs - PRISM was handed 33461232 working-precision words and 3390 shell-pairs - PRISM was handed 33461232 working-precision words and 3390 shell-pairs - PRISM was handed 33461232 working-precision words and 3390 shell-pairs - PRISM was handed 33461232 working-precision words and 3390 shell-pairs - PRISM was handed 33461232 working-precision words and 3390 shell-pairs - IPart= 12 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 0 NShTot= 205 NBatch= 60 AvBLen= 3.4 - IPart= 5 NShTot= 177 NBatch= 35 AvBLen= 5.1 - IPart= 4 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 1 NShTot= 201 NBatch= 56 AvBLen= 3.6 - IPart= 14 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 3 NShTot= 190 NBatch= 48 AvBLen= 4.0 - IPart= 17 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 2 NShTot= 192 NBatch= 49 AvBLen= 3.9 - IPart= 15 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 16 NShTot= 153 NBatch= 21 AvBLen= 7.3 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 7 NShTot= 171 NBatch= 29 AvBLen= 5.9 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 11 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 6 NShTot= 174 NBatch= 32 AvBLen= 5.4 - IPart= 10 NShTot= 164 NBatch= 25 AvBLen= 6.6 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475186 working-precision words and 3156 shell-pairs - PRISM was handed 33475186 working-precision words and 3156 shell-pairs - PRISM was handed 33475186 working-precision words and 3156 shell-pairs - PRISM was handed 33475186 working-precision words and 3156 shell-pairs - PRISM was handed 33475186 working-precision words and 3156 shell-pairs - PRISM was handed 33475186 working-precision words and 3156 shell-pairs - PRISM was handed 33475186 working-precision words and 3156 shell-pairs - PRISM was handed 33475186 working-precision words and 3156 shell-pairs - PRISM was handed 33475186 working-precision words and 3156 shell-pairs - PRISM was handed 33475186 working-precision words and 3156 shell-pairs - PRISM was handed 33475186 working-precision words and 3156 shell-pairs - PRISM was handed 33475186 working-precision words and 3156 shell-pairs - PRISM was handed 33475186 working-precision words and 3156 shell-pairs - PRISM was handed 33475186 working-precision words and 3156 shell-pairs - PRISM was handed 33475186 working-precision words and 3156 shell-pairs - PRISM was handed 33475186 working-precision words and 3156 shell-pairs - PRISM was handed 33475186 working-precision words and 3156 shell-pairs - PRISM was handed 33475186 working-precision words and 3156 shell-pairs - PRISM was handed 33475186 working-precision words and 3156 shell-pairs - PRISM was handed 33475186 working-precision words and 3156 shell-pairs - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 3 NShTot= 1925 NBatch= 175 AvBLen= 11.0 - IPart= 0 NShTot= 2101 NBatch= 191 AvBLen= 11.0 - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 6 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 2 NShTot= 2002 NBatch= 182 AvBLen= 11.0 - IPart= 1 NShTot= 2057 NBatch= 187 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 7 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 13 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 18 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 12 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 17 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.016458406878D-01 Y= -1.427837818839D-01 Z= 5.820726395411D-01 - I= 1 X= -1.549535561313D+00 Y= -8.922512796818D+00 Z= 4.195795999259D+00 - I= 2 X= -2.023319443684D+00 Y= 8.804005571019D+00 Z= -7.005055163785D+00 - I= 3 X= 2.642282353289D+00 Y= 2.309632399780D+00 Z= 9.432483527715D-01 - I= 4 X= 2.708874359371D+00 Y= -2.259456172347D+00 Z= -6.483730039179D-01 - I= 5 X= 2.614627950423D+00 Y= 1.242772004962D+00 Z= 1.070505723550D+00 - I= 6 X= -1.476839549127D+00 Y= 6.959370109126D-01 Z= 2.241063415355D+00 - I= 7 X= -5.506058251326D-01 Y= 2.082096679854D+00 Z= -1.935809160789D+00 - I= 8 X= 1.239124018181D+00 Y= -1.985566300827D+00 Z= 1.829035504456D+00 - I= 9 X= 1.878654671815D+00 Y= -5.646477868723D-01 Z= -2.251474676180D+00 - I= 10 X= -3.405750724482D+00 Y= 1.378588312439D-01 Z= 2.539638909993D+00 - I= 11 X= -2.077512249341D+00 Y= -1.540119440906D+00 Z= -9.785759007130D-01 - Leave Link 701 at Thu May 23 14:16:43 2019, MaxMem= 671088640 cpu: 5.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:16:43 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731765 working-precision words and 3275 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5364450 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471119 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471119 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471119 working-precision words and 3275 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471119 working-precision words and 3275 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471119 working-precision words and 3275 shell-pairs - PrismC was handed 33471119 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471119 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471119 working-precision words and 3275 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471119 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471119 working-precision words and 3275 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471119 working-precision words and 3275 shell-pairs - PrismC was handed 33471119 working-precision words and 3275 shell-pairs - PrismC was handed 33471119 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471119 working-precision words and 3275 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471119 working-precision words and 3275 shell-pairs - PrismC was handed 33471119 working-precision words and 3275 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471119 working-precision words and 3275 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471119 working-precision words and 3275 shell-pairs - PrismC was handed 33471119 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471119 working-precision words and 3275 shell-pairs - IPart= 15 NShTot= 201393 NShNF= 201393 NShFF= 0 MinMC= 7 - NShCPU= 201393 NBCPU= 5310 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 250596 NShNF= 250596 NShFF= 0 MinMC= 7 - NShCPU= 250596 NBCPU= 5469 AvBCPU= 45.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 184888 NShNF= 184888 NShFF= 0 MinMC= 7 - NShCPU= 184888 NBCPU= 3390 AvBCPU= 54.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 242857 NShNF= 242857 NShFF= 0 MinMC= 7 - NShCPU= 242857 NBCPU= 6115 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 234535 NShNF= 234535 NShFF= 0 MinMC= 7 - NShCPU= 234535 NBCPU= 5215 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 245481 NShNF= 245481 NShFF= 0 MinMC= 7 - NShCPU= 245481 NBCPU= 5860 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 133220 NShNF= 133220 NShFF= 0 MinMC= 7 - NShCPU= 133220 NBCPU= 3296 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 271349 NShNF= 271349 NShFF= 0 MinMC= 7 - NShCPU= 271349 NBCPU= 5934 AvBCPU= 45.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 237476 NShNF= 237476 NShFF= 0 MinMC= 7 - NShCPU= 237476 NBCPU= 5063 AvBCPU= 46.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 208984 NShNF= 208984 NShFF= 0 MinMC= 7 - NShCPU= 208984 NBCPU= 5732 AvBCPU= 36.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 204860 NShNF= 204860 NShFF= 0 MinMC= 7 - NShCPU= 204860 NBCPU= 5298 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 265991 NShNF= 265991 NShFF= 0 MinMC= 7 - NShCPU= 265991 NBCPU= 5921 AvBCPU= 44.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 207213 NShNF= 207213 NShFF= 0 MinMC= 7 - NShCPU= 207213 NBCPU= 4712 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 205117 NShNF= 205117 NShFF= 0 MinMC= 7 - NShCPU= 205117 NBCPU= 5931 AvBCPU= 34.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 241778 NShNF= 241778 NShFF= 0 MinMC= 7 - NShCPU= 241778 NBCPU= 5950 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 126934 NShNF= 126934 NShFF= 0 MinMC= 7 - NShCPU= 126934 NBCPU= 3023 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 246950 NShNF= 246950 NShFF= 0 MinMC= 7 - NShCPU= 246950 NBCPU= 6068 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 166515 NShNF= 166515 NShFF= 0 MinMC= 7 - NShCPU= 166515 NBCPU= 3013 AvBCPU= 55.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 179082 NShNF= 179082 NShFF= 0 MinMC= 7 - NShCPU= 179082 NBCPU= 4414 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 265297 NShNF= 265297 NShFF= 0 MinMC= 7 - NShCPU= 265297 NBCPU= 6064 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5770241 LenVP= 33471120 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 9 14275 of 17528 points in 19 batches and 111 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11201 of 13576 points in 14 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11407 of 12874 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10423 of 11708 points in 11 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11030 of 12032 points in 12 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9309 of 10072 points in 10 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 9757 of 10578 points in 10 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9923 of 10416 points in 10 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10705 of 11238 points in 11 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 11756 of 12650 points in 10 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 12059 of 12664 points in 10 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10817 of 11884 points in 13 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 11378 of 12284 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10774 of 12060 points in 12 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11081 of 11904 points in 11 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11350 of 12046 points in 9 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10865 of 11750 points in 10 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 16209 of 17630 points in 15 batches and 92 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10025 of 10732 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10717 of 11428 points in 10 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.016458406878D-01 Y= -1.427837818839D-01 Z= 5.820726395411D-01 - I= 1 X= 1.054417944956D-03 Y= -3.570015854635D-04 Z= -4.225880326532D-04 - I= 2 X= -5.116321919387D-04 Y= -7.097776894227D-05 Z= 8.388700656283D-04 - I= 3 X= -1.199013537923D-05 Y= -6.814143437639D-05 Z= -3.099211215729D-05 - I= 4 X= -4.646266165853D-05 Y= 1.078824553855D-04 Z= 2.470298468870D-04 - I= 5 X= -2.387971983353D-05 Y= -1.197947696445D-04 Z= 3.202193653331D-04 - I= 6 X= -2.494907575747D-04 Y= 9.591156522448D-05 Z= -3.587015646529D-04 - I= 7 X= 2.627760849470D-04 Y= -7.639638200718D-06 Z= -1.873013594320D-04 - I= 8 X= 2.982146537138D-04 Y= 4.525061561966D-05 Z= -6.844961778318D-05 - I= 9 X= -2.296544277691D-04 Y= 1.362579727235D-04 Z= -2.520487172282D-04 - I= 10 X= -2.707864737443D-04 Y= 5.152503294345D-04 Z= -3.753200410612D-04 - I= 11 X= -2.715123156896D-04 Y= -2.769977418338D-04 Z= 2.892821671472D-04 - Leave Link 703 at Thu May 23 14:16:47 2019, MaxMem= 671088640 cpu: 79.8 elap: 4.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.01645841D-01-1.42783782D-01 5.82072640D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001054418 -0.000357002 -0.000422588 - 2 8 -0.000511632 -0.000070978 0.000838870 - 3 6 -0.000011990 -0.000068141 -0.000030992 - 4 6 -0.000046463 0.000107882 0.000247030 - 5 1 -0.000023880 -0.000119795 0.000320219 - 6 1 -0.000249491 0.000095912 -0.000358702 - 7 1 0.000262776 -0.000007640 -0.000187301 - 8 1 0.000298215 0.000045251 -0.000068450 - 9 1 -0.000229654 0.000136258 -0.000252049 - 10 1 -0.000270786 0.000515250 -0.000375320 - 11 1 -0.000271512 -0.000276998 0.000289282 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001054418 RMS 0.000340898 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000876335 -0.000015587 -0.000805992 - 2 8 -0.000413919 0.000648688 0.000615129 - 3 6 -0.000032101 0.000018951 -0.000066015 - 4 6 0.000010494 0.000116538 0.000247244 - 5 1 -0.000016355 0.000319819 0.000122106 - 6 1 -0.000256853 -0.000354606 -0.000091611 - 7 1 0.000229368 -0.000118620 -0.000193677 - 8 1 0.000290231 -0.000058824 -0.000089279 - 9 1 -0.000215520 -0.000297299 0.000000061 - 10 1 -0.000174396 -0.000637050 0.000208391 - 11 1 -0.000297283 0.000377990 0.000053642 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000876335 RMS 0.000340898 - Final forces over variables, Energy=-2.30711975D+02: - -3.29921431D-05 2.92823855D-06-2.94076040D-04-6.32223271D-05 - 1.10574489D-07 2.36061935D-04-4.90283577D-05-3.38597950D-05 - -2.87946706D-05-2.68366843D-04 7.18755886D-05-3.87327048D-04 - 4.00898671D-04 4.32915021D-05-1.27747364D-04 2.25896148D-05 - 5.81444719D-05 1.06166304D-05-4.22822154D-06 1.33568188D-04 - 2.48147658D-04-8.00766437D-04-7.73540982D-05 2.37700508D-04 - 2.84965924D-04-1.23708188D-03 1.15446960D-04 7.34618378D-05 - 1.73319384D-04 9.44665733D-05-6.39400980D-05-5.36380050D-05 - 7.80115068D-05-8.03951645D-05-7.00930715D-05 1.52522914D-04 - -5.88375694D-06 4.41833603D-06 1.87661296D-04 1.17369369D-05 - 1.89981402D-04 - Leave Link 716 at Thu May 23 14:16:47 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001013326 RMS 0.000298293 - Search for a saddle point. - Step number 47 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 46 47 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00222 -0.00003 0.00029 0.00298 0.00447 - Eigenvalues --- 0.01667 0.02833 0.03649 0.04517 0.04560 - Eigenvalues --- 0.04714 0.09055 0.11536 0.11915 0.12552 - Eigenvalues --- 0.13616 0.16181 0.17294 0.29847 0.33726 - Eigenvalues --- 0.33922 0.34296 0.34903 0.35158 0.36633 - Eigenvalues --- 0.48637 0.52787 - Eigenvectors required to have negative eigenvalues: - R3 D3 A16 D2 D1 - 1 -0.84206 -0.33226 0.25242 -0.19813 -0.16657 - A3 D11 D10 D8 D5 - 1 0.14029 -0.05533 -0.05441 -0.05391 -0.05341 - Eigenvalue 2 is -3.33D-05 should be greater than 0.000000 Eigenvector: - D3 D2 R3 D14 D13 - 1 -0.58720 -0.53464 0.30148 0.27045 0.27004 - D15 A3 A2 A16 D1 - 1 0.26744 -0.19449 0.12322 -0.04338 -0.03764 - RFO step: Lambda0=1.001038295D-04 Lambda=-3.77210386D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.579 - Iteration 1 RMS(Cart)= 0.07990352 RMS(Int)= 0.02003612 - Iteration 2 RMS(Cart)= 0.03202756 RMS(Int)= 0.00083774 - Iteration 3 RMS(Cart)= 0.00075625 RMS(Int)= 0.00058973 - Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00058973 - ITry= 1 IFail=0 DXMaxC= 3.36D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47331 0.00061 0.00000 0.00029 0.00029 2.47360 - R2 1.83753 -0.00011 0.00000 -0.00001 -0.00001 1.83751 - R3 4.86147 0.00022 0.00000 -0.23647 -0.23647 4.62501 - R4 2.87865 0.00017 0.00000 0.00040 0.00040 2.87905 - R5 2.06000 -0.00005 0.00000 -0.00013 -0.00013 2.05988 - R6 2.05941 0.00009 0.00000 -0.00003 -0.00003 2.05938 - R7 2.05843 -0.00006 0.00000 0.00055 0.00055 2.05897 - R8 2.05989 -0.00003 0.00000 -0.00013 -0.00013 2.05976 - R9 2.05964 -0.00005 0.00000 0.00003 0.00003 2.05967 - R10 2.05820 0.00002 0.00000 -0.00068 -0.00068 2.05752 - A1 1.84047 0.00101 0.00000 -0.00122 0.00079 1.84127 - A2 1.46545 -0.00068 0.00000 -0.07934 -0.07752 1.38792 - A3 2.86365 -0.00045 0.00000 0.11884 0.11963 2.98328 - A4 1.94363 0.00001 0.00000 0.00190 0.00190 1.94554 - A5 1.93924 -0.00007 0.00000 -0.00002 -0.00002 1.93922 - A6 1.93705 0.00018 0.00000 -0.00069 -0.00069 1.93636 - A7 1.88185 -0.00002 0.00000 -0.00207 -0.00207 1.87977 - A8 1.88646 -0.00009 0.00000 -0.00179 -0.00179 1.88468 - A9 1.87284 -0.00001 0.00000 0.00261 0.00261 1.87545 - A10 1.94270 -0.00021 0.00000 -0.00073 -0.00073 1.94197 - A11 1.93866 0.00019 0.00000 0.00020 0.00020 1.93886 - A12 1.93625 0.00023 0.00000 -0.00264 -0.00264 1.93361 - A13 1.87870 -0.00002 0.00000 0.00055 0.00054 1.87924 - A14 1.88321 -0.00005 0.00000 0.00246 0.00245 1.88567 - A15 1.88174 -0.00014 0.00000 0.00035 0.00035 1.88209 - A16 2.28089 0.00040 0.00000 0.11272 0.11272 2.39360 - D1 -2.17868 -0.00016 0.00000 0.03908 0.03783 -2.14085 - D2 1.36424 0.00060 0.00000 0.17415 0.17261 1.53685 - D3 -0.85735 0.00018 0.00000 0.22132 0.22286 -0.63450 - D4 0.95813 0.00020 0.00000 0.02800 0.02800 0.98613 - D5 -1.13505 0.00025 0.00000 0.02766 0.02766 -1.10739 - D6 3.05541 0.00015 0.00000 0.02884 0.02884 3.08425 - D7 -1.14006 0.00028 0.00000 0.02936 0.02936 -1.11070 - D8 3.04994 0.00032 0.00000 0.02902 0.02902 3.07896 - D9 0.95722 0.00023 0.00000 0.03020 0.03020 0.98742 - D10 3.06070 0.00021 0.00000 0.02654 0.02654 3.08724 - D11 0.96751 0.00026 0.00000 0.02620 0.02620 0.99371 - D12 -1.12522 0.00016 0.00000 0.02739 0.02739 -1.09783 - D13 -0.50328 0.00038 0.00000 -0.03974 -0.03973 -0.54301 - D14 1.62903 0.00023 0.00000 -0.04067 -0.04067 1.58836 - D15 -2.62963 0.00010 0.00000 -0.03859 -0.03859 -2.66821 - Item Value Threshold Converged? - Maximum Force 0.001013 0.000450 NO - RMS Force 0.000298 0.000300 YES - Maximum Displacement 0.335566 0.001800 NO - RMS Displacement 0.110024 0.001200 NO - Predicted change in Energy=-1.499954D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:16:47 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.561368 -0.473711 -0.335122 - 2 8 0 1.297077 0.806690 -0.399366 - 3 6 0 -1.915134 0.137274 -0.376009 - 4 6 0 -1.495141 -0.409841 0.982449 - 5 1 0 -2.988866 0.034176 -0.533037 - 6 1 0 -1.409801 -0.390080 -1.184804 - 7 1 0 -1.661866 1.193175 -0.465869 - 8 1 0 -1.794925 -1.451271 1.099090 - 9 1 0 -1.951902 0.158667 1.792457 - 10 1 0 2.267160 -0.626300 -0.986336 - 11 1 0 -0.414588 -0.354350 1.104096 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308971 0.000000 - 3 C 3.530020 3.281305 0.000000 - 4 C 3.329012 3.344524 1.523529 0.000000 - 5 H 4.582767 4.357058 1.090040 2.173722 0.000000 - 6 H 3.091408 3.062084 1.089777 2.169023 1.760182 - 7 H 3.631094 2.984818 1.089562 2.166814 1.763156 - 8 H 3.778530 4.111475 2.171139 1.089978 2.509161 - 9 H 4.155667 3.972390 2.168883 1.089929 2.549257 - 10 H 0.972371 1.827309 4.295012 4.251809 5.316721 - 11 H 2.447448 2.556992 2.164265 1.088793 3.075397 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757015 0.000000 - 8 H 2.547669 3.075694 0.000000 - 9 H 3.075562 2.500872 1.759915 0.000000 - 10 H 3.689883 4.361035 4.640055 5.112568 0.000000 - 11 H 2.496155 2.532849 1.763119 1.760785 3.411105 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 7.94D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.713146 -0.421618 0.381913 - 2 8 0 -1.544081 0.499138 -0.532981 - 3 6 0 1.633244 0.695734 0.262579 - 4 6 0 1.544487 -0.745864 -0.222247 - 5 1 0 2.653196 0.960947 0.541053 - 6 1 0 0.999311 0.856372 1.134323 - 7 1 0 1.305208 1.388099 -0.512127 - 8 1 0 1.922739 -1.439505 0.528645 - 9 1 0 2.128891 -0.890756 -1.130776 - 10 1 0 -2.531069 -0.177829 0.847826 - 11 1 0 0.513151 -1.016710 -0.442383 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7964183 2.7722344 2.5678752 - Leave Link 202 at Thu May 23 14:16:47 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.1272820840 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:16:47 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.19D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:16:47 2019, MaxMem= 671088640 cpu: 5.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:16:47 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999675 0.018677 -0.006321 0.016179 Ang= 2.92 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652625477376 - Leave Link 401 at Thu May 23 14:16:48 2019, MaxMem= 671088640 cpu: 11.0 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.697758749040 - DIIS: error= 8.16D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.697758749040 IErMin= 1 ErrMin= 8.16D-03 - ErrMax= 8.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-02 BMatP= 3.64D-02 - IDIUse=3 WtCom= 9.18D-01 WtEn= 8.16D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.012 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.98D-04 MaxDP=1.14D-02 OVMax= 3.70D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.710581685113 Delta-E= -0.012822936074 Rises=F Damp=F - DIIS: error= 1.46D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.710581685113 IErMin= 2 ErrMin= 1.46D-03 - ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 3.64D-02 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 - Coeff-Com: -0.156D+00 0.116D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.154D+00 0.115D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.20D-04 MaxDP=4.11D-03 DE=-1.28D-02 OVMax= 1.52D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711461036794 Delta-E= -0.000879351681 Rises=F Damp=F - DIIS: error= 5.26D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711461036794 IErMin= 3 ErrMin= 5.26D-04 - ErrMax= 5.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 1.37D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.26D-03 - Coeff-Com: -0.197D-01 0.380D-01 0.982D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.196D-01 0.378D-01 0.982D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.16D-05 MaxDP=1.79D-03 DE=-8.79D-04 OVMax= 1.06D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711561226352 Delta-E= -0.000100189558 Rises=F Damp=F - DIIS: error= 3.60D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711561226352 IErMin= 4 ErrMin= 3.60D-04 - ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-05 BMatP= 1.22D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 - Coeff-Com: 0.115D-01-0.139D+00 0.462D+00 0.666D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.115D-01-0.139D+00 0.460D+00 0.667D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.51D-05 MaxDP=1.38D-03 DE=-1.00D-04 OVMax= 7.58D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711614524204 Delta-E= -0.000053297852 Rises=F Damp=F - DIIS: error= 3.44D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711614524204 IErMin= 5 ErrMin= 3.44D-04 - ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-05 BMatP= 8.00D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03 - Coeff-Com: 0.966D-02-0.779D-01 0.454D-01 0.320D+00 0.703D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.963D-02-0.776D-01 0.452D-01 0.318D+00 0.704D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.12D-05 MaxDP=1.05D-03 DE=-5.33D-05 OVMax= 7.09D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711652118608 Delta-E= -0.000037594404 Rises=F Damp=F - DIIS: error= 3.16D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711652118608 IErMin= 6 ErrMin= 3.16D-04 - ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 2.93D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 - Coeff-Com: -0.517D-02 0.761D-01-0.309D+00-0.375D+00 0.117D+00 0.150D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.515D-02 0.758D-01-0.308D+00-0.374D+00 0.116D+00 0.150D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.53D-05 MaxDP=2.50D-03 DE=-3.76D-05 OVMax= 1.57D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711715997212 Delta-E= -0.000063878604 Rises=F Damp=F - DIIS: error= 2.57D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711715997212 IErMin= 7 ErrMin= 2.57D-04 - ErrMax= 2.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-06 BMatP= 1.56D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03 - Coeff-Com: -0.517D-02 0.388D-01 0.248D-01-0.148D+00-0.505D+00-0.124D+00 - Coeff-Com: 0.172D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.516D-02 0.387D-01 0.248D-01-0.147D+00-0.503D+00-0.123D+00 - Coeff: 0.172D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.33D-05 MaxDP=3.06D-03 DE=-6.39D-05 OVMax= 1.88D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711767523816 Delta-E= -0.000051526604 Rises=F Damp=F - DIIS: error= 1.63D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711767523816 IErMin= 8 ErrMin= 1.63D-04 - ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-06 BMatP= 8.24D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 - Coeff-Com: 0.517D-02-0.724D-01 0.252D+00 0.337D+00 0.360D-01-0.119D+01 - Coeff-Com: -0.349D+00 0.198D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.516D-02-0.723D-01 0.252D+00 0.336D+00 0.360D-01-0.119D+01 - Coeff: -0.348D+00 0.198D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.79D-05 MaxDP=3.36D-03 DE=-5.15D-05 OVMax= 2.04D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711795155955 Delta-E= -0.000027632139 Rises=F Damp=F - DIIS: error= 4.99D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711795155955 IErMin= 9 ErrMin= 4.99D-05 - ErrMax= 4.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-07 BMatP= 3.46D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.176D-02-0.183D-01 0.273D-01 0.665D-01 0.125D+00-0.157D+00 - Coeff-Com: -0.372D+00 0.214D+00 0.111D+01 - Coeff: 0.176D-02-0.183D-01 0.273D-01 0.665D-01 0.125D+00-0.157D+00 - Coeff: -0.372D+00 0.214D+00 0.111D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.71D-05 MaxDP=9.86D-04 DE=-2.76D-05 OVMax= 6.02D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711797486284 Delta-E= -0.000002330330 Rises=F Damp=F - DIIS: error= 1.29D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711797486284 IErMin=10 ErrMin= 1.29D-05 - ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 5.14D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.601D-03 0.102D-01-0.454D-01-0.545D-01 0.282D-01 0.210D+00 - Coeff-Com: -0.237D-01-0.399D+00 0.406D+00 0.869D+00 - Coeff: -0.601D-03 0.102D-01-0.454D-01-0.545D-01 0.282D-01 0.210D+00 - Coeff: -0.237D-01-0.399D+00 0.406D+00 0.869D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.52D-06 MaxDP=2.59D-04 DE=-2.33D-06 OVMax= 1.57D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 11 Pass 1 IDiag 1: - E= -230.711832726022 Delta-E= -0.000035239737 Rises=F Damp=F - DIIS: error= 2.15D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711832726022 IErMin= 1 ErrMin= 2.15D-05 - ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-07 BMatP= 6.97D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.52D-06 MaxDP=2.59D-04 DE=-3.52D-05 OVMax= 6.70D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711832834294 Delta-E= -0.000000108272 Rises=F Damp=F - DIIS: error= 3.59D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711832834294 IErMin= 2 ErrMin= 3.59D-06 - ErrMax= 3.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 6.97D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.379D-01 0.104D+01 - Coeff: -0.379D-01 0.104D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.84D-07 MaxDP=1.57D-05 DE=-1.08D-07 OVMax= 3.30D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711832837019 Delta-E= -0.000000002725 Rises=F Damp=F - DIIS: error= 3.84D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711832837019 IErMin= 2 ErrMin= 3.59D-06 - ErrMax= 3.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-09 BMatP= 1.28D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.317D-01 0.497D+00 0.535D+00 - Coeff: -0.317D-01 0.497D+00 0.535D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.40D-07 MaxDP=5.56D-06 DE=-2.73D-09 OVMax= 1.53D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711832839071 Delta-E= -0.000000002052 Rises=F Damp=F - DIIS: error= 1.49D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711832839071 IErMin= 4 ErrMin= 1.49D-06 - ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-10 BMatP= 9.94D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.802D-02 0.694D-01 0.197D+00 0.742D+00 - Coeff: -0.802D-02 0.694D-01 0.197D+00 0.742D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.22D-08 MaxDP=3.40D-06 DE=-2.05D-09 OVMax= 1.85D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711832839494 Delta-E= -0.000000000423 Rises=F Damp=F - DIIS: error= 1.04D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711832839494 IErMin= 5 ErrMin= 1.04D-06 - ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-10 BMatP= 9.13D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.423D-02-0.983D-01-0.497D-01 0.398D+00 0.746D+00 - Coeff: 0.423D-02-0.983D-01-0.497D-01 0.398D+00 0.746D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.08D-08 MaxDP=3.48D-06 DE=-4.23D-10 OVMax= 2.06D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711832839833 Delta-E= -0.000000000339 Rises=F Damp=F - DIIS: error= 9.02D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711832839833 IErMin= 6 ErrMin= 9.02D-07 - ErrMax= 9.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 4.04D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.625D-03 0.767D-02-0.290D-01-0.204D+00-0.131D+00 0.136D+01 - Coeff: 0.625D-03 0.767D-02-0.290D-01-0.204D+00-0.131D+00 0.136D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.30D-08 MaxDP=4.50D-06 DE=-3.39D-10 OVMax= 2.84D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711832840149 Delta-E= -0.000000000316 Rises=F Damp=F - DIIS: error= 7.03D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711832840149 IErMin= 7 ErrMin= 7.03D-07 - ErrMax= 7.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-11 BMatP= 1.00D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.214D-02 0.560D-01 0.252D-01-0.213D+00-0.412D+00 0.611D-02 - Coeff-Com: 0.154D+01 - Coeff: -0.214D-02 0.560D-01 0.252D-01-0.213D+00-0.412D+00 0.611D-02 - Coeff: 0.154D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.10D-07 MaxDP=6.20D-06 DE=-3.16D-10 OVMax= 3.85D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711832840460 Delta-E= -0.000000000311 Rises=F Damp=F - DIIS: error= 4.73D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711832840460 IErMin= 8 ErrMin= 4.73D-07 - ErrMax= 4.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-11 BMatP= 6.42D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.414D-03-0.124D-01 0.171D-01 0.196D+00 0.184D+00-0.102D+01 - Coeff-Com: -0.379D+00 0.202D+01 - Coeff: -0.414D-03-0.124D-01 0.171D-01 0.196D+00 0.184D+00-0.102D+01 - Coeff: -0.379D+00 0.202D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.46D-07 MaxDP=8.15D-06 DE=-3.11D-10 OVMax= 5.13D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711832840710 Delta-E= -0.000000000250 Rises=F Damp=F - DIIS: error= 1.97D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711832840710 IErMin= 9 ErrMin= 1.97D-07 - ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-12 BMatP= 3.20D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.109D-02-0.294D-01-0.550D-02 0.144D+00 0.247D+00-0.279D+00 - Coeff-Com: -0.749D+00 0.476D+00 0.119D+01 - Coeff: 0.109D-02-0.294D-01-0.550D-02 0.144D+00 0.247D+00-0.279D+00 - Coeff: -0.749D+00 0.476D+00 0.119D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.75D-08 MaxDP=4.38D-06 DE=-2.50D-10 OVMax= 2.73D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711832840765 Delta-E= -0.000000000055 Rises=F Damp=F - DIIS: error= 6.71D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711832840765 IErMin=10 ErrMin= 6.71D-08 - ErrMax= 6.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 9.30D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.101D-03 0.348D-02-0.207D-02-0.654D-01-0.442D-01 0.293D+00 - Coeff-Com: 0.135D+00-0.674D+00 0.860D-01 0.127D+01 - Coeff: 0.101D-03 0.348D-02-0.207D-02-0.654D-01-0.442D-01 0.293D+00 - Coeff: 0.135D+00-0.674D+00 0.860D-01 0.127D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.29D-08 MaxDP=1.78D-06 DE=-5.46D-11 OVMax= 1.15D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711832840771 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 1.96D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711832840771 IErMin=11 ErrMin= 1.96D-08 - ErrMax= 1.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 1.82D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.717D-04 0.207D-02 0.705D-03-0.125D-01-0.138D-01 0.130D-01 - Coeff-Com: 0.549D-01-0.162D-01-0.117D+00-0.228D-01 0.111D+01 - Coeff: -0.717D-04 0.207D-02 0.705D-03-0.125D-01-0.138D-01 0.130D-01 - Coeff: 0.549D-01-0.162D-01-0.117D+00-0.228D-01 0.111D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.38D-09 MaxDP=2.26D-07 DE=-6.76D-12 OVMax= 1.45D-06 - - SCF Done: E(UM062X) = -230.711832841 A.U. after 21 cycles - NFock= 21 Conv=0.44D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295008116375D+02 PE=-7.853907508476D+02 EE= 2.030508242854D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:17:35 2019, MaxMem= 671088640 cpu: 642.4 elap: 47.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.38D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709486 working-precision words and 3278 shell-pairs - IPart= 0 NShTot= 3278 NBatch= 63 AvBLen= 52.0 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461310 working-precision words and 3384 shell-pairs - PRISM was handed 33461310 working-precision words and 3384 shell-pairs - PRISM was handed 33461310 working-precision words and 3384 shell-pairs - PRISM was handed 33461310 working-precision words and 3384 shell-pairs - PRISM was handed 33461310 working-precision words and 3384 shell-pairs - PRISM was handed 33461310 working-precision words and 3384 shell-pairs - PRISM was handed 33461310 working-precision words and 3384 shell-pairs - PRISM was handed 33461310 working-precision words and 3384 shell-pairs - PRISM was handed 33461310 working-precision words and 3384 shell-pairs - PRISM was handed 33461310 working-precision words and 3384 shell-pairs - PRISM was handed 33461310 working-precision words and 3384 shell-pairs - PRISM was handed 33461310 working-precision words and 3384 shell-pairs - PRISM was handed 33461310 working-precision words and 3384 shell-pairs - PRISM was handed 33461310 working-precision words and 3384 shell-pairs - PRISM was handed 33461310 working-precision words and 3384 shell-pairs - PRISM was handed 33461310 working-precision words and 3384 shell-pairs - PRISM was handed 33461310 working-precision words and 3384 shell-pairs - PRISM was handed 33461310 working-precision words and 3384 shell-pairs - PRISM was handed 33461310 working-precision words and 3384 shell-pairs - PRISM was handed 33461310 working-precision words and 3384 shell-pairs - IPart= 7 NShTot= 170 NBatch= 29 AvBLen= 5.9 - IPart= 8 NShTot= 167 NBatch= 28 AvBLen= 6.0 - IPart= 6 NShTot= 174 NBatch= 32 AvBLen= 5.4 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 2 NShTot= 194 NBatch= 49 AvBLen= 4.0 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 0 NShTot= 208 NBatch= 60 AvBLen= 3.5 - IPart= 1 NShTot= 203 NBatch= 56 AvBLen= 3.6 - IPart= 13 NShTot= 158 NBatch= 25 AvBLen= 6.3 - IPart= 4 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 12 NShTot= 158 NBatch= 25 AvBLen= 6.3 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 9 NShTot= 167 NBatch= 28 AvBLen= 6.0 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 5 NShTot= 177 NBatch= 35 AvBLen= 5.1 - IPart= 10 NShTot= 163 NBatch= 26 AvBLen= 6.3 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 11 NShTot= 161 NBatch= 26 AvBLen= 6.2 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475080 working-precision words and 3152 shell-pairs - PRISM was handed 33475080 working-precision words and 3152 shell-pairs - PRISM was handed 33475080 working-precision words and 3152 shell-pairs - PRISM was handed 33475080 working-precision words and 3152 shell-pairs - PRISM was handed 33475080 working-precision words and 3152 shell-pairs - PRISM was handed 33475080 working-precision words and 3152 shell-pairs - PRISM was handed 33475080 working-precision words and 3152 shell-pairs - PRISM was handed 33475080 working-precision words and 3152 shell-pairs - PRISM was handed 33475080 working-precision words and 3152 shell-pairs - PRISM was handed 33475080 working-precision words and 3152 shell-pairs - PRISM was handed 33475080 working-precision words and 3152 shell-pairs - PRISM was handed 33475080 working-precision words and 3152 shell-pairs - PRISM was handed 33475080 working-precision words and 3152 shell-pairs - PRISM was handed 33475080 working-precision words and 3152 shell-pairs - PRISM was handed 33475080 working-precision words and 3152 shell-pairs - PRISM was handed 33475080 working-precision words and 3152 shell-pairs - PRISM was handed 33475080 working-precision words and 3152 shell-pairs - PRISM was handed 33475080 working-precision words and 3152 shell-pairs - PRISM was handed 33475080 working-precision words and 3152 shell-pairs - PRISM was handed 33475080 working-precision words and 3152 shell-pairs - IPart= 9 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 0 NShTot= 2101 NBatch= 191 AvBLen= 11.0 - IPart= 4 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 16 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 18 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 19 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 1 NShTot= 2035 NBatch= 185 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 14 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 13 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 17 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.494103293268D-01 Y= -7.044305475915D-02 Z= 5.662435445637D-01 - I= 1 X= -1.531122109053D+00 Y= -7.969828829484D+00 Z= 5.581952516904D+00 - I= 2 X= -1.806470971758D+00 Y= 7.857217132785D+00 Z= -8.131493278985D+00 - I= 3 X= 2.692190363791D+00 Y= 2.242734342165D+00 Z= 9.175041507535D-01 - I= 4 X= 2.672724032429D+00 Y= -2.357406718880D+00 Z= -6.783984192545D-01 - I= 5 X= 2.797925928604D+00 Y= 9.867040686180D-01 Z= 8.091938630820D-01 - I= 6 X= -1.213464905087D+00 Y= 8.377252268519D-01 Z= 2.398884093531D+00 - I= 7 X= -5.287995084606D-01 Y= 2.167739923933D+00 Z= -1.834458437783D+00 - I= 8 X= 1.170270542670D+00 Y= -2.111387205241D+00 Z= 1.749397009153D+00 - I= 9 X= 1.646318604745D+00 Y= -7.368909884690D-01 Z= -2.391043276889D+00 - I= 10 X= -3.592958078110D+00 Y= 3.420722797181D-01 Z= 2.365324242858D+00 - I= 11 X= -2.306613899771D+00 Y= -1.258679231998D+00 Z= -7.868624633697D-01 - Leave Link 701 at Thu May 23 14:17:36 2019, MaxMem= 671088640 cpu: 5.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:17:36 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731911 working-precision words and 3281 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5384121 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471248 working-precision words and 3281 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471248 working-precision words and 3281 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471248 working-precision words and 3281 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471248 working-precision words and 3281 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471248 working-precision words and 3281 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471248 working-precision words and 3281 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471248 working-precision words and 3281 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471248 working-precision words and 3281 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471248 working-precision words and 3281 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471248 working-precision words and 3281 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471248 working-precision words and 3281 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471248 working-precision words and 3281 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471248 working-precision words and 3281 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471248 working-precision words and 3281 shell-pairs - PrismC was handed 33471248 working-precision words and 3281 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471248 working-precision words and 3281 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471248 working-precision words and 3281 shell-pairs - PrismC was handed 33471248 working-precision words and 3281 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471248 working-precision words and 3281 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471248 working-precision words and 3281 shell-pairs - IPart= 13 NShTot= 197836 NShNF= 197836 NShFF= 0 MinMC= 7 - NShCPU= 197836 NBCPU= 4815 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 198840 NShNF= 198840 NShFF= 0 MinMC= 7 - NShCPU= 198840 NBCPU= 4671 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 213452 NShNF= 213452 NShFF= 0 MinMC= 7 - NShCPU= 213452 NBCPU= 4912 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 191225 NShNF= 191225 NShFF= 0 MinMC= 7 - NShCPU= 191225 NBCPU= 4552 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 204400 NShNF= 204400 NShFF= 0 MinMC= 7 - NShCPU= 204400 NBCPU= 5076 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 170475 NShNF= 170475 NShFF= 0 MinMC= 7 - NShCPU= 170475 NBCPU= 4457 AvBCPU= 38.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 400796 NShNF= 400796 NShFF= 0 MinMC= 7 - NShCPU= 400796 NBCPU= 8671 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 170941 NShNF= 170941 NShFF= 0 MinMC= 7 - NShCPU= 170941 NBCPU= 4130 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 200432 NShNF= 200432 NShFF= 0 MinMC= 7 - NShCPU= 200432 NBCPU= 4705 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 218177 NShNF= 218177 NShFF= 0 MinMC= 7 - NShCPU= 218177 NBCPU= 4588 AvBCPU= 47.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 186199 NShNF= 186199 NShFF= 0 MinMC= 7 - NShCPU= 186199 NBCPU= 4458 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 182245 NShNF= 182245 NShFF= 0 MinMC= 7 - NShCPU= 182245 NBCPU= 4433 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 208930 NShNF= 208930 NShFF= 0 MinMC= 7 - NShCPU= 208930 NBCPU= 5148 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 229407 NShNF= 229407 NShFF= 0 MinMC= 7 - NShCPU= 229407 NBCPU= 5142 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 174651 NShNF= 174651 NShFF= 0 MinMC= 7 - NShCPU= 174651 NBCPU= 4226 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 186706 NShNF= 186706 NShFF= 0 MinMC= 7 - NShCPU= 186706 NBCPU= 4704 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 196672 NShNF= 196672 NShFF= 0 MinMC= 7 - NShCPU= 196672 NBCPU= 4598 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 386406 NShNF= 386406 NShFF= 0 MinMC= 7 - NShCPU= 386406 NBCPU= 8925 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 206972 NShNF= 206972 NShFF= 0 MinMC= 7 - NShCPU= 206972 NBCPU= 4749 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 176768 NShNF= 176768 NShFF= 0 MinMC= 7 - NShCPU= 176768 NBCPU= 4236 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5792769 LenVP= 33471249 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 7 12875 of 15430 points in 17 batches and 99 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10376 of 12010 points in 12 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 8284 of 8878 points in 9 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10528 of 12354 points in 14 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10010 of 10506 points in 7 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10770 of 11814 points in 10 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10164 of 11104 points in 10 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10060 of 11048 points in 11 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 18525 of 20966 points in 20 batches and 116 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 17014 of 17792 points in 14 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10080 of 11694 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 9477 of 10234 points in 9 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10549 of 11154 points in 10 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11417 of 12276 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 9966 of 10676 points in 11 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9474 of 10058 points in 10 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11760 of 12496 points in 10 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10999 of 12578 points in 12 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11374 of 12032 points in 11 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11331 of 11954 points in 10 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.494103293268D-01 Y= -7.044305475915D-02 Z= 5.662435445637D-01 - I= 1 X= 1.004732246644D-03 Y= -7.426864761477D-04 Z= -3.210821751471D-04 - I= 2 X= -1.884689556990D-04 Y= -2.386239834848D-04 Z= 3.022708749807D-04 - I= 3 X= 2.889501853485D-04 Y= 1.066425323741D-04 Z= 3.116840844721D-04 - I= 4 X= -1.255538551406D-04 Y= 1.673286785246D-04 Z= 2.100009576611D-04 - I= 5 X= -3.330064919638D-05 Y= -5.697592031917D-05 Z= 2.473221751341D-04 - I= 6 X= 1.918465937660D-04 Y= 9.864484420752D-05 Z= -2.904583723207D-04 - I= 7 X= 2.483845885226D-04 Y= 4.144546733365D-06 Z= -1.899947847193D-04 - I= 8 X= 1.459353323274D-04 Y= 6.395655622837D-05 Z= -6.521816485860D-05 - I= 9 X= -2.544532636106D-04 Y= 9.480259044437D-05 Z= -2.149797308912D-04 - I= 10 X= -1.389055594805D-04 Y= 3.589966437387D-04 Z= -3.182621823852D-04 - I= 11 X= -1.139166663511D-03 Y= 1.437699877833D-04 Z= 3.287173180438D-04 - Leave Link 703 at Thu May 23 14:17:41 2019, MaxMem= 671088640 cpu: 101.1 elap: 5.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.49410329D-01-7.04430548D-02 5.66243545D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001004732 -0.000742686 -0.000321082 - 2 8 -0.000188469 -0.000238624 0.000302271 - 3 6 0.000288950 0.000106643 0.000311684 - 4 6 -0.000125554 0.000167329 0.000210001 - 5 1 -0.000033301 -0.000056976 0.000247322 - 6 1 0.000191847 0.000098645 -0.000290458 - 7 1 0.000248385 0.000004145 -0.000189995 - 8 1 0.000145935 0.000063957 -0.000065218 - 9 1 -0.000254453 0.000094803 -0.000214980 - 10 1 -0.000138906 0.000358997 -0.000318262 - 11 1 -0.001139167 0.000143770 0.000328717 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001139167 RMS 0.000358768 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000801606 0.000288850 -0.000968585 - 2 8 -0.000203542 0.000373243 0.000055588 - 3 6 0.000332081 0.000187254 0.000216033 - 4 6 -0.000069504 0.000046227 0.000284421 - 5 1 -0.000020944 0.000223902 0.000122281 - 6 1 0.000179923 -0.000274328 -0.000152558 - 7 1 0.000225477 -0.000133558 -0.000170682 - 8 1 0.000149091 -0.000082349 -0.000025130 - 9 1 -0.000249156 -0.000240242 -0.000012471 - 10 1 -0.000093168 -0.000481790 0.000093071 - 11 1 -0.001051863 0.000092791 0.000558032 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001051863 RMS 0.000358768 - Final forces over variables, Energy=-2.30711833D+02: - 6.11632223D-04-1.07131953D-04 2.17053380D-04 1.72461157D-04 - -5.10501186D-05 8.50829409D-05-5.78903330D-05-3.02295648D-05 - -4.88833489D-05 2.25539207D-05 1.01332553D-03-6.80934335D-04 - -4.46632340D-04 6.03168567D-06-7.21055309D-05 1.77999227D-04 - -2.39186763D-05-8.92009261D-05-5.21714277D-06-2.14682051D-04 - 1.89276593D-04 2.26974321D-04-2.31371678D-05-4.57792233D-05 - -1.44330529D-04 3.96533333D-04-1.62545389D-04 6.00494516D-04 - 1.78692098D-04 2.00919825D-04 2.46682357D-04 1.52207414D-04 - 2.76033127D-04 3.21795659D-04 2.27320716D-04 2.12791718D-04 - 2.58554250D-04 1.64079307D-04 3.80028613D-04 2.25411996D-04 - 1.00270517D-04 - Leave Link 716 at Thu May 23 14:17:41 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001602617 RMS 0.000448265 - Search for a saddle point. - Step number 48 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 47 48 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00201 0.00009 0.00145 0.00306 0.00568 - Eigenvalues --- 0.01796 0.02865 0.03649 0.04518 0.04561 - Eigenvalues --- 0.04732 0.09052 0.11534 0.11915 0.12652 - Eigenvalues --- 0.13695 0.16180 0.17366 0.29853 0.33728 - Eigenvalues --- 0.33922 0.34300 0.34904 0.35159 0.36641 - Eigenvalues --- 0.48645 0.52795 - Eigenvectors required to have negative eigenvalues: - D3 R3 D2 A16 D1 - 1 -0.61216 -0.54025 -0.44108 0.18618 -0.18565 - D15 D14 D13 D10 D7 - 1 0.08961 0.08876 0.08553 -0.06863 -0.06831 - RFO step: Lambda0=2.696510174D-04 Lambda=-5.41889230D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.07120836 RMS(Int)= 0.03761788 - Iteration 2 RMS(Cart)= 0.04996989 RMS(Int)= 0.00355152 - Iteration 3 RMS(Cart)= 0.00328601 RMS(Int)= 0.00044250 - Iteration 4 RMS(Cart)= 0.00000639 RMS(Int)= 0.00044238 - Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044238 - ITry= 1 IFail=0 DXMaxC= 2.67D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47360 0.00040 0.00000 -0.00040 -0.00040 2.47319 - R2 1.83751 -0.00006 0.00000 -0.00003 -0.00003 1.83748 - R3 4.62501 0.00088 0.00000 0.16675 0.16675 4.79175 - R4 2.87905 -0.00020 0.00000 0.00003 0.00003 2.87908 - R5 2.05988 -0.00002 0.00000 -0.00001 -0.00001 2.05987 - R6 2.05938 0.00033 0.00000 0.00032 0.00032 2.05970 - R7 2.05897 -0.00006 0.00000 -0.00070 -0.00070 2.05827 - R8 2.05976 0.00003 0.00000 0.00015 0.00015 2.05991 - R9 2.05967 -0.00003 0.00000 -0.00014 -0.00014 2.05953 - R10 2.05752 -0.00056 0.00000 0.00050 0.00050 2.05802 - A1 1.84127 0.00030 0.00000 0.00241 0.00403 1.84530 - A2 1.38792 -0.00005 0.00000 0.05846 0.05989 1.44781 - A3 2.98328 -0.00044 0.00000 -0.09932 -0.09856 2.88472 - A4 1.94554 0.00003 0.00000 -0.00150 -0.00150 1.94404 - A5 1.93922 -0.00023 0.00000 -0.00017 -0.00017 1.93905 - A6 1.93636 0.00011 0.00000 0.00088 0.00088 1.93724 - A7 1.87977 0.00014 0.00000 0.00048 0.00048 1.88025 - A8 1.88468 -0.00002 0.00000 0.00125 0.00125 1.88592 - A9 1.87545 -0.00003 0.00000 -0.00088 -0.00088 1.87457 - A10 1.94197 0.00031 0.00000 -0.00050 -0.00050 1.94148 - A11 1.93886 0.00045 0.00000 0.00086 0.00086 1.93973 - A12 1.93361 -0.00160 0.00000 0.00294 0.00294 1.93654 - A13 1.87924 -0.00021 0.00000 -0.00072 -0.00072 1.87852 - A14 1.88567 0.00051 0.00000 -0.00234 -0.00234 1.88333 - A15 1.88209 0.00060 0.00000 -0.00042 -0.00042 1.88166 - A16 2.39360 -0.00160 0.00000 0.01517 0.01517 2.40877 - D1 -2.14085 0.00004 0.00000 -0.03628 -0.03699 -2.17784 - D2 1.53685 -0.00003 0.00000 -0.32597 -0.32703 1.20982 - D3 -0.63450 -0.00011 0.00000 -0.37668 -0.37562 -1.01012 - D4 0.98613 0.00027 0.00000 0.00033 0.00033 0.98647 - D5 -1.10739 0.00004 0.00000 0.00100 0.00100 -1.10639 - D6 3.08425 0.00005 0.00000 -0.00099 -0.00099 3.08326 - D7 -1.11070 0.00023 0.00000 0.00086 0.00086 -1.10984 - D8 3.07896 -0.00000 0.00000 0.00152 0.00153 3.08049 - D9 0.98742 0.00001 0.00000 -0.00046 -0.00046 0.98696 - D10 3.08724 0.00034 0.00000 0.00150 0.00150 3.08874 - D11 0.99371 0.00011 0.00000 0.00217 0.00217 0.99588 - D12 -1.09783 0.00012 0.00000 0.00018 0.00018 -1.09765 - D13 -0.54301 0.00020 0.00000 0.18759 0.18759 -0.35542 - D14 1.58836 -0.00009 0.00000 0.18727 0.18727 1.77563 - D15 -2.66821 0.00024 0.00000 0.18499 0.18499 -2.48322 - Item Value Threshold Converged? - Maximum Force 0.001603 0.000450 NO - RMS Force 0.000448 0.000300 NO - Maximum Displacement 0.267374 0.001800 NO - RMS Displacement 0.082437 0.001200 NO - Predicted change in Energy=-1.981296D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:17:41 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.630169 -0.406419 -0.318298 - 2 8 0 1.250432 0.826104 -0.540854 - 3 6 0 -1.900250 0.133692 -0.364989 - 4 6 0 -1.529748 -0.435215 0.998924 - 5 1 0 -2.977348 0.102306 -0.529475 - 6 1 0 -1.425330 -0.430446 -1.167596 - 7 1 0 -1.574648 1.168948 -0.457548 - 8 1 0 -1.900380 -1.453631 1.115896 - 9 1 0 -1.954121 0.164976 1.803574 - 10 1 0 2.323666 -0.591097 -0.974368 - 11 1 0 -0.449061 -0.454789 1.132280 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308757 0.000000 - 3 C 3.571800 3.230660 0.000000 - 4 C 3.423591 3.419246 1.523545 0.000000 - 5 H 4.640324 4.289305 1.090037 2.172666 0.000000 - 6 H 3.171428 3.021825 1.089944 2.169040 1.760620 - 7 H 3.573796 2.847026 1.089191 2.167180 1.763651 - 8 H 3.952004 4.227248 2.170856 1.090055 2.507597 - 9 H 4.204280 4.025245 2.169458 1.089855 2.548340 - 10 H 0.972354 1.829816 4.328756 4.332087 5.364651 - 11 H 2.535687 2.707091 2.166581 1.089060 3.076365 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756281 0.000000 - 8 H 2.546942 3.075670 0.000000 - 9 H 3.076036 2.502925 1.759454 0.000000 - 10 H 3.757408 4.308330 4.791213 5.156362 0.000000 - 11 H 2.498624 2.535946 1.761896 1.760668 3.484904 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 4.15D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.761327 -0.479643 0.306353 - 2 8 0 -1.538755 0.556840 -0.461116 - 3 6 0 1.607546 0.706114 0.256989 - 4 6 0 1.612979 -0.744651 -0.208244 - 5 1 0 2.614722 1.053297 0.487726 - 6 1 0 1.000704 0.828201 1.154105 - 7 1 0 1.192235 1.359949 -0.508749 - 8 1 0 2.076403 -1.395412 0.533354 - 9 1 0 2.168611 -0.856804 -1.139092 - 10 1 0 -2.573996 -0.273331 0.798772 - 11 1 0 0.598826 -1.102252 -0.380485 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8406382 2.7354198 2.4841189 - Leave Link 202 at Thu May 23 14:17:41 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.5776557377 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:17:41 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:17:41 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:17:41 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999851 -0.015806 0.002601 -0.006390 Ang= -1.98 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652768989151 - Leave Link 401 at Thu May 23 14:17:42 2019, MaxMem= 671088640 cpu: 12.7 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.698073700557 - DIIS: error= 6.32D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.698073700557 IErMin= 1 ErrMin= 6.32D-03 - ErrMax= 6.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-02 BMatP= 3.11D-02 - IDIUse=3 WtCom= 9.37D-01 WtEn= 6.32D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.012 Goal= None Shift= 0.000 - Gap= 0.987 Goal= None Shift= 0.000 - GapD= 0.987 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.76D-04 MaxDP=1.23D-02 OVMax= 4.77D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.710707947030 Delta-E= -0.012634246473 Rises=F Damp=F - DIIS: error= 1.91D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.710707947030 IErMin= 2 ErrMin= 1.91D-03 - ErrMax= 1.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-03 BMatP= 3.11D-02 - IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 - Coeff-Com: -0.182D+00 0.118D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.179D+00 0.118D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.24D-04 MaxDP=4.18D-03 DE=-1.26D-02 OVMax= 2.09D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711746223745 Delta-E= -0.001038276715 Rises=F Damp=F - DIIS: error= 5.73D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711746223745 IErMin= 3 ErrMin= 5.73D-04 - ErrMax= 5.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-04 BMatP= 1.55D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.73D-03 - Coeff-Com: -0.558D-01 0.242D+00 0.814D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.555D-01 0.240D+00 0.815D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.65D-05 MaxDP=1.39D-03 DE=-1.04D-03 OVMax= 6.31D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711816553992 Delta-E= -0.000070330247 Rises=F Damp=F - DIIS: error= 5.93D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711816553992 IErMin= 3 ErrMin= 5.73D-04 - ErrMax= 5.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 2.53D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.93D-03 - Coeff-Com: 0.163D-01-0.179D+00 0.527D+00 0.636D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.162D-01-0.178D+00 0.524D+00 0.638D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.37D-05 MaxDP=9.76D-04 DE=-7.03D-05 OVMax= 4.26D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711875629752 Delta-E= -0.000059075760 Rises=F Damp=F - DIIS: error= 2.19D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711875629752 IErMin= 5 ErrMin= 2.19D-04 - ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 2.12D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 - Coeff-Com: 0.976D-02-0.623D-01-0.194D-01 0.119D+00 0.953D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.974D-02-0.622D-01-0.194D-01 0.119D+00 0.953D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.56D-05 MaxDP=6.48D-04 DE=-5.91D-05 OVMax= 4.46D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711891972673 Delta-E= -0.000016342921 Rises=F Damp=F - DIIS: error= 1.35D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711891972673 IErMin= 6 ErrMin= 1.35D-04 - ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-06 BMatP= 1.33D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 - Coeff-Com: -0.229D-02 0.386D-01-0.155D+00-0.165D+00 0.160D+00 0.112D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.229D-02 0.386D-01-0.155D+00-0.165D+00 0.160D+00 0.112D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.62D-05 MaxDP=7.54D-04 DE=-1.63D-05 OVMax= 5.27D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711903953947 Delta-E= -0.000011981274 Rises=F Damp=F - DIIS: error= 1.25D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711903953947 IErMin= 7 ErrMin= 1.25D-04 - ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 5.08D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 - Coeff-Com: -0.240D-02 0.173D-01 0.246D-02-0.393D-01-0.254D+00 0.745D-01 - Coeff-Com: 0.120D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.240D-02 0.173D-01 0.246D-02-0.392D-01-0.253D+00 0.744D-01 - Coeff: 0.120D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.39D-05 MaxDP=7.10D-04 DE=-1.20D-05 OVMax= 4.83D-03 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711911952855 Delta-E= -0.000007998908 Rises=F Damp=F - DIIS: error= 1.06D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711911952855 IErMin= 8 ErrMin= 1.06D-04 - ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 2.37D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 - Coeff-Com: 0.498D-02-0.584D-01 0.158D+00 0.201D+00 0.525D-01-0.106D+01 - Coeff-Com: -0.945D+00 0.265D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.497D-02-0.584D-01 0.158D+00 0.201D+00 0.524D-01-0.106D+01 - Coeff: -0.944D+00 0.264D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.84D-05 MaxDP=1.58D-03 DE=-8.00D-06 OVMax= 9.98D-03 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711923096627 Delta-E= -0.000011143772 Rises=F Damp=F - DIIS: error= 5.71D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711923096627 IErMin= 9 ErrMin= 5.71D-05 - ErrMax= 5.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-07 BMatP= 1.49D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.110D-02-0.786D-02-0.783D-02 0.147D-01 0.100D+00 0.493D-02 - Coeff-Com: -0.512D+00-0.272D+00 0.168D+01 - Coeff: 0.110D-02-0.786D-02-0.783D-02 0.147D-01 0.100D+00 0.493D-02 - Coeff: -0.512D+00-0.272D+00 0.168D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.31D-05 MaxDP=1.31D-03 DE=-1.11D-05 OVMax= 8.11D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711926773000 Delta-E= -0.000003676373 Rises=F Damp=F - DIIS: error= 1.26D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711926773000 IErMin=10 ErrMin= 1.26D-05 - ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-08 BMatP= 4.26D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.600D-03 0.898D-02-0.356D-01-0.336D-01 0.294D-01 0.219D+00 - Coeff-Com: -0.213D-01-0.660D+00 0.719D+00 0.775D+00 - Coeff: -0.600D-03 0.898D-02-0.356D-01-0.336D-01 0.294D-01 0.219D+00 - Coeff: -0.213D-01-0.660D+00 0.719D+00 0.775D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.14D-06 MaxDP=2.93D-04 DE=-3.68D-06 OVMax= 1.80D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 11 Pass 1 IDiag 1: - E= -230.711944109628 Delta-E= -0.000017336628 Rises=F Damp=F - DIIS: error= 2.13D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711944109628 IErMin= 1 ErrMin= 2.13D-05 - ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-07 BMatP= 6.58D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.14D-06 MaxDP=2.93D-04 DE=-1.73D-05 OVMax= 8.19D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711944223370 Delta-E= -0.000000113742 Rises=F Damp=F - DIIS: error= 3.70D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711944223370 IErMin= 2 ErrMin= 3.70D-06 - ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-09 BMatP= 6.58D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.487D-01 0.105D+01 - Coeff: -0.487D-01 0.105D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.48D-07 MaxDP=1.49D-05 DE=-1.14D-07 OVMax= 1.91D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711944225044 Delta-E= -0.000000001674 Rises=F Damp=F - DIIS: error= 3.42D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711944225044 IErMin= 3 ErrMin= 3.42D-06 - ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-09 BMatP= 8.69D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.314D-01 0.512D+00 0.519D+00 - Coeff: -0.314D-01 0.512D+00 0.519D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.96D-08 MaxDP=5.11D-06 DE=-1.67D-09 OVMax= 1.26D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711944226116 Delta-E= -0.000000001071 Rises=F Damp=F - DIIS: error= 1.12D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711944226116 IErMin= 4 ErrMin= 1.12D-06 - ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-10 BMatP= 6.57D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.560D-02 0.471D-01 0.207D+00 0.751D+00 - Coeff: -0.560D-02 0.471D-01 0.207D+00 0.751D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.09D-08 MaxDP=2.06D-06 DE=-1.07D-09 OVMax= 6.54D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711944226258 Delta-E= -0.000000000142 Rises=F Damp=F - DIIS: error= 4.99D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711944226258 IErMin= 5 ErrMin= 4.99D-07 - ErrMax= 4.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 5.97D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.319D-02-0.743D-01-0.523D-02 0.367D+00 0.709D+00 - Coeff: 0.319D-02-0.743D-01-0.523D-02 0.367D+00 0.709D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.81D-08 MaxDP=1.11D-06 DE=-1.42D-10 OVMax= 5.53D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711944226320 Delta-E= -0.000000000062 Rises=F Damp=F - DIIS: error= 2.91D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711944226320 IErMin= 6 ErrMin= 2.91D-07 - ErrMax= 2.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 1.52D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.377D-03 0.217D-03-0.220D-01-0.108D+00-0.799D-01 0.121D+01 - Coeff: 0.377D-03 0.217D-03-0.220D-01-0.108D+00-0.799D-01 0.121D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.41D-08 MaxDP=1.33D-06 DE=-6.22D-11 OVMax= 7.24D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711944226343 Delta-E= -0.000000000024 Rises=F Damp=F - DIIS: error= 2.25D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711944226343 IErMin= 7 ErrMin= 2.25D-07 - ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-12 BMatP= 1.38D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.611D-03 0.159D-01-0.221D-02-0.812D-01-0.170D+00 0.722D-01 - Coeff-Com: 0.117D+01 - Coeff: -0.611D-03 0.159D-01-0.221D-02-0.812D-01-0.170D+00 0.722D-01 - Coeff: 0.117D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.11D-08 MaxDP=1.22D-06 DE=-2.36D-11 OVMax= 7.13D-06 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711944226368 Delta-E= -0.000000000025 Rises=F Damp=F - DIIS: error= 1.73D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711944226368 IErMin= 8 ErrMin= 1.73D-07 - ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-12 BMatP= 7.12D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.111D-03-0.270D-02 0.982D-02 0.689D-01 0.650D-01-0.579D+00 - Coeff-Com: -0.175D+00 0.161D+01 - Coeff: -0.111D-03-0.270D-02 0.982D-02 0.689D-01 0.650D-01-0.579D+00 - Coeff: -0.175D+00 0.161D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.74D-08 MaxDP=1.55D-06 DE=-2.49D-11 OVMax= 9.57D-06 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711944226385 Delta-E= -0.000000000017 Rises=F Damp=F - DIIS: error= 1.20D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711944226385 IErMin= 9 ErrMin= 1.20D-07 - ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 4.30D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.576D-03-0.153D-01 0.507D-02 0.868D-01 0.165D+00-0.199D+00 - Coeff-Com: -0.961D+00 0.256D+00 0.166D+01 - Coeff: 0.576D-03-0.153D-01 0.507D-02 0.868D-01 0.165D+00-0.199D+00 - Coeff: -0.961D+00 0.256D+00 0.166D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.58D-08 MaxDP=2.03D-06 DE=-1.71D-11 OVMax= 1.26D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711944226403 Delta-E= -0.000000000018 Rises=F Damp=F - DIIS: error= 5.73D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711944226403 IErMin=10 ErrMin= 5.73D-08 - ErrMax= 5.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-13 BMatP= 2.37D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D-03 0.624D-04-0.344D-02-0.303D-01-0.207D-01 0.278D+00 - Coeff-Com: 0.553D-01-0.878D+00 0.111D+00 0.149D+01 - Coeff: 0.100D-03 0.624D-04-0.344D-02-0.303D-01-0.207D-01 0.278D+00 - Coeff: 0.553D-01-0.878D+00 0.111D+00 0.149D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.60D-08 MaxDP=1.44D-06 DE=-1.82D-11 OVMax= 9.13D-06 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711944226406 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 1.38D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711944226406 IErMin=11 ErrMin= 1.38D-08 - ErrMax= 1.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-14 BMatP= 6.93D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.871D-04 0.254D-02-0.102D-02-0.171D-01-0.279D-01 0.384D-01 - Coeff-Com: 0.177D+00-0.604D-01-0.330D+00 0.395D-01 0.118D+01 - Coeff: -0.871D-04 0.254D-02-0.102D-02-0.171D-01-0.279D-01 0.384D-01 - Coeff: 0.177D+00-0.604D-01-0.330D+00 0.395D-01 0.118D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.02D-09 MaxDP=3.84D-07 DE=-2.61D-12 OVMax= 2.44D-06 - - SCF Done: E(UM062X) = -230.711944226 A.U. after 21 cycles - NFock= 21 Conv=0.70D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294990235610D+02 PE=-7.842954275314D+02 EE= 2.025068040064D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 14:18:29 2019, MaxMem= 671088640 cpu: 637.4 elap: 47.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 7.02D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670710092 working-precision words and 3266 shell-pairs - IPart= 0 NShTot= 3266 NBatch= 63 AvBLen= 51.8 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461559 working-precision words and 3384 shell-pairs - PRISM was handed 33461559 working-precision words and 3384 shell-pairs - PRISM was handed 33461559 working-precision words and 3384 shell-pairs - PRISM was handed 33461559 working-precision words and 3384 shell-pairs - PRISM was handed 33461559 working-precision words and 3384 shell-pairs - PRISM was handed 33461559 working-precision words and 3384 shell-pairs - PRISM was handed 33461559 working-precision words and 3384 shell-pairs - PRISM was handed 33461559 working-precision words and 3384 shell-pairs - PRISM was handed 33461559 working-precision words and 3384 shell-pairs - PRISM was handed 33461559 working-precision words and 3384 shell-pairs - PRISM was handed 33461559 working-precision words and 3384 shell-pairs - PRISM was handed 33461559 working-precision words and 3384 shell-pairs - PRISM was handed 33461559 working-precision words and 3384 shell-pairs - PRISM was handed 33461559 working-precision words and 3384 shell-pairs - PRISM was handed 33461559 working-precision words and 3384 shell-pairs - PRISM was handed 33461559 working-precision words and 3384 shell-pairs - PRISM was handed 33461559 working-precision words and 3384 shell-pairs - PRISM was handed 33461559 working-precision words and 3384 shell-pairs - PRISM was handed 33461559 working-precision words and 3384 shell-pairs - PRISM was handed 33461559 working-precision words and 3384 shell-pairs - IPart= 7 NShTot= 171 NBatch= 29 AvBLen= 5.9 - IPart= 0 NShTot= 208 NBatch= 61 AvBLen= 3.4 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 8 NShTot= 168 NBatch= 29 AvBLen= 5.8 - IPart= 3 NShTot= 188 NBatch= 45 AvBLen= 4.2 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 15 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 5 NShTot= 180 NBatch= 37 AvBLen= 4.9 - IPart= 1 NShTot= 202 NBatch= 57 AvBLen= 3.5 - IPart= 6 NShTot= 175 NBatch= 32 AvBLen= 5.5 - IPart= 4 NShTot= 180 NBatch= 37 AvBLen= 4.9 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 13 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 10 NShTot= 166 NBatch= 27 AvBLen= 6.1 - IPart= 9 NShTot= 168 NBatch= 29 AvBLen= 5.8 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - IPart= 1 NShTot= 2002 NBatch= 182 AvBLen= 11.0 - IPart= 3 NShTot= 1914 NBatch= 174 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 13 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 16 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 0 NShTot= 2134 NBatch= 194 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 14 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 2 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 5 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.534217473268D-01 Y= -1.278478616265D-01 Z= 5.430140074566D-01 - I= 1 X= -1.894145965878D+00 Y= -8.769805811714D+00 Z= 4.350008424273D+00 - I= 2 X= -1.376401341505D+00 Y= 8.803192341617D+00 Z= -6.897530804128D+00 - I= 3 X= 2.617165068540D+00 Y= 2.259475826713D+00 Z= 9.051810047443D-01 - I= 4 X= 2.603466556196D+00 Y= -2.328195989521D+00 Z= -6.304094142214D-01 - I= 5 X= 2.750867754125D+00 Y= 1.194797152863D+00 Z= 6.797406427107D-01 - I= 6 X= -1.177986167044D+00 Y= 7.280169754643D-01 Z= 2.455334621058D+00 - I= 7 X= -7.552250367073D-01 Y= 2.085318853969D+00 Z= -1.823490837709D+00 - I= 8 X= 1.383756134588D+00 Y= -1.988998265340D+00 Z= 1.716098238056D+00 - I= 9 X= 1.594178059556D+00 Y= -6.556408745823D-01 Z= -2.430387383824D+00 - I= 10 X= -3.543494180067D+00 Y= 1.429405602066D-01 Z= 2.313453485067D+00 - I= 11 X= -2.202180881803D+00 Y= -1.471100769676D+00 Z= -6.379979760267D-01 - Leave Link 701 at Thu May 23 14:18:30 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:18:30 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732418 working-precision words and 3270 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5348085 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471471 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471471 working-precision words and 3270 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471471 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471471 working-precision words and 3270 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471471 working-precision words and 3270 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471471 working-precision words and 3270 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471471 working-precision words and 3270 shell-pairs - PrismC was handed 33471471 working-precision words and 3270 shell-pairs - PrismC was handed 33471471 working-precision words and 3270 shell-pairs - PrismC was handed 33471471 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471471 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471471 working-precision words and 3270 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471471 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471471 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471471 working-precision words and 3270 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471471 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471471 working-precision words and 3270 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471471 working-precision words and 3270 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471471 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471471 working-precision words and 3270 shell-pairs - IPart= 1 NShTot= 189320 NShNF= 189320 NShFF= 0 MinMC= 7 - NShCPU= 189320 NBCPU= 4587 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 241633 NShNF= 241633 NShFF= 0 MinMC= 7 - NShCPU= 241633 NBCPU= 5083 AvBCPU= 47.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 196682 NShNF= 196682 NShFF= 0 MinMC= 7 - NShCPU= 196682 NBCPU= 4792 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 165771 NShNF= 165771 NShFF= 0 MinMC= 7 - NShCPU= 165771 NBCPU= 3935 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 195880 NShNF= 195880 NShFF= 0 MinMC= 7 - NShCPU= 195880 NBCPU= 4831 AvBCPU= 40.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 168421 NShNF= 168421 NShFF= 0 MinMC= 7 - NShCPU= 168421 NBCPU= 3563 AvBCPU= 47.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 178642 NShNF= 178642 NShFF= 0 MinMC= 7 - NShCPU= 178642 NBCPU= 4625 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 206591 NShNF= 206591 NShFF= 0 MinMC= 7 - NShCPU= 206591 NBCPU= 4845 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 200009 NShNF= 200009 NShFF= 0 MinMC= 7 - NShCPU= 200009 NBCPU= 4845 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 313871 NShNF= 313871 NShFF= 0 MinMC= 7 - NShCPU= 313871 NBCPU= 7190 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 160101 NShNF= 160101 NShFF= 0 MinMC= 7 - NShCPU= 160101 NBCPU= 4091 AvBCPU= 39.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 174446 NShNF= 174446 NShFF= 0 MinMC= 7 - NShCPU= 174446 NBCPU= 4049 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 303853 NShNF= 303853 NShFF= 0 MinMC= 7 - NShCPU= 303853 NBCPU= 7049 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 170564 NShNF= 170564 NShFF= 0 MinMC= 7 - NShCPU= 170564 NBCPU= 4445 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 318390 NShNF= 318390 NShFF= 0 MinMC= 7 - NShCPU= 318390 NBCPU= 7145 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 180429 NShNF= 180429 NShFF= 0 MinMC= 7 - NShCPU= 180429 NBCPU= 3951 AvBCPU= 45.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 191820 NShNF= 191820 NShFF= 0 MinMC= 7 - NShCPU= 191820 NBCPU= 4889 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 199770 NShNF= 199770 NShFF= 0 MinMC= 7 - NShCPU= 199770 NBCPU= 4671 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 306969 NShNF= 306969 NShFF= 0 MinMC= 7 - NShCPU= 306969 NBCPU= 7161 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 196425 NShNF= 196425 NShFF= 0 MinMC= 7 - NShCPU= 196425 NBCPU= 4326 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5753857 LenVP= 33471472 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 0 9911 of 10550 points in 9 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 9733 of 10866 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 8953 of 9868 points in 10 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 9597 of 10704 points in 12 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 9194 of 10086 points in 11 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10363 of 11062 points in 9 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10280 of 11364 points in 12 batches and 93 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 15610 of 17524 points in 17 batches and 92 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11152 of 12524 points in 11 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 13773 of 14968 points in 13 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 16113 of 17958 points in 19 batches and 116 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9173 of 9516 points in 8 batches and 43 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10392 of 11406 points in 11 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10907 of 12564 points in 11 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 18771 of 20404 points in 19 batches and 97 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 9428 of 10234 points in 9 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 8617 of 9026 points in 7 batches and 26 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10982 of 11842 points in 9 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10934 of 12620 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11395 of 12270 points in 11 batches and 87 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.534217473268D-01 Y= -1.278478616265D-01 Z= 5.430140074566D-01 - I= 1 X= 4.236295413267D-04 Y= -2.072728545421D-05 Z= -2.457827738107D-04 - I= 2 X= -5.858542064563D-05 Y= -5.410197054800D-05 Z= 2.519068395719D-04 - I= 3 X= 1.213327334462D-04 Y= 8.876904370103D-05 Z= 1.648512414072D-04 - I= 4 X= -9.368664450893D-05 Y= 1.153932975071D-04 Z= 3.289573834586D-05 - I= 5 X= -1.848705377983D-05 Y= -5.590614525963D-05 Z= 1.806030788994D-04 - I= 6 X= 8.136629174427D-05 Y= 6.029543925423D-05 Z= -2.249904439005D-04 - I= 7 X= 1.721328925701D-04 Y= 4.368379948794D-05 Z= -1.394589133656D-04 - I= 8 X= 1.361191830440D-04 Y= 7.020335005192D-05 Z= -4.534119982957D-05 - I= 9 X= -1.740394627354D-04 Y= 2.925033586376D-05 Z= -1.341632231378D-04 - I= 10 X= -1.659559993437D-04 Y= -6.333909815062D-05 Z= -1.200067048743D-04 - I= 11 X= -4.238260611502D-04 Y= -2.135207665379D-04 Z= 2.794863606825D-04 - Leave Link 703 at Thu May 23 14:18:34 2019, MaxMem= 671088640 cpu: 87.7 elap: 4.4 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.53421747D-01-1.27847862D-01 5.43014007D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000423630 -0.000020727 -0.000245783 - 2 8 -0.000058585 -0.000054102 0.000251907 - 3 6 0.000121333 0.000088769 0.000164851 - 4 6 -0.000093687 0.000115393 0.000032896 - 5 1 -0.000018487 -0.000055906 0.000180603 - 6 1 0.000081366 0.000060295 -0.000224990 - 7 1 0.000172133 0.000043684 -0.000139459 - 8 1 0.000136119 0.000070203 -0.000045341 - 9 1 -0.000174039 0.000029250 -0.000134163 - 10 1 -0.000165956 -0.000063339 -0.000120007 - 11 1 -0.000423826 -0.000213521 0.000279486 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000423826 RMS 0.000170113 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000382388 -0.000143273 -0.000271207 - 2 8 -0.000045224 0.000223196 0.000133995 - 3 6 0.000153493 0.000078910 0.000141388 - 4 6 -0.000061273 -0.000055428 0.000127860 - 5 1 -0.000013552 0.000172707 0.000077931 - 6 1 0.000071266 -0.000204795 -0.000117716 - 7 1 0.000163529 -0.000121793 -0.000097013 - 8 1 0.000143629 -0.000069269 -0.000009244 - 9 1 -0.000174671 -0.000134617 -0.000022659 - 10 1 -0.000186659 -0.000064112 -0.000083682 - 11 1 -0.000432924 0.000318474 0.000120346 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000432924 RMS 0.000170113 - Final forces over variables, Energy=-2.30711944D+02: - 4.01480061D-04-5.60255752D-05 8.77273733D-04-2.03683113D-04 - -1.88656709D-05 3.30435791D-04-6.15966003D-05 3.49625971D-05 - -3.01576514D-05-5.56140042D-04 3.02162592D-04-5.47741719D-05 - -4.41449175D-04 3.32403561D-05-2.29171826D-04 1.14173747D-04 - 1.39010067D-04-2.35091099D-05-3.02552889D-05 3.05758587D-04 - 4.46219630D-04-1.59568309D-03-2.14431251D-04 5.11768686D-04 - 5.97172363D-04-1.60261742D-03 3.71971834D-05-3.22889592D-05 - -1.05001773D-04 2.71832126D-04 3.87722411D-05 5.03337177D-05 - 2.28615375D-04-4.44451010D-06 7.11696648D-06 3.42104017D-04 - 1.09044132D-04 1.20605609D-04 1.96024917D-04-8.53977156D-05 - 2.39130202D-04 - Leave Link 716 at Thu May 23 14:18:34 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000899329 RMS 0.000242789 - Search for a saddle point. - Step number 49 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 39 42 46 47 48 - 49 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00130 0.00031 0.00174 0.00293 0.00501 - Eigenvalues --- 0.01711 0.02890 0.03648 0.04518 0.04562 - Eigenvalues --- 0.04742 0.09057 0.11535 0.11915 0.12608 - Eigenvalues --- 0.13675 0.16182 0.17385 0.29855 0.33728 - Eigenvalues --- 0.33922 0.34302 0.34904 0.35160 0.36644 - Eigenvalues --- 0.48643 0.52792 - Eigenvectors required to have negative eigenvalues: - D3 R3 D1 D2 A16 - 1 -0.61540 -0.58478 -0.35586 -0.28895 0.10417 - A2 D13 D14 D15 D8 - 1 0.10115 -0.08275 -0.07986 -0.07645 -0.05754 - RFO step: Lambda0=1.592567082D-04 Lambda=-9.08652941D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.07173601 RMS(Int)= 0.01121879 - Iteration 2 RMS(Cart)= 0.00684603 RMS(Int)= 0.00036186 - Iteration 3 RMS(Cart)= 0.00020857 RMS(Int)= 0.00032453 - Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00032453 - ITry= 1 IFail=0 DXMaxC= 2.49D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47319 0.00020 0.00000 0.00006 0.00006 2.47325 - R2 1.83748 -0.00006 0.00000 0.00005 0.00005 1.83753 - R3 4.79175 0.00025 0.00000 -0.11968 -0.11968 4.67207 - R4 2.87908 -0.00012 0.00000 -0.00023 -0.00023 2.87885 - R5 2.05987 -0.00000 0.00000 0.00009 0.00009 2.05997 - R6 2.05970 0.00022 0.00000 -0.00007 -0.00007 2.05962 - R7 2.05827 -0.00006 0.00000 -0.00003 -0.00003 2.05824 - R8 2.05991 0.00002 0.00000 -0.00007 -0.00007 2.05984 - R9 2.05953 -0.00002 0.00000 0.00004 0.00004 2.05957 - R10 2.05802 -0.00030 0.00000 -0.00020 -0.00020 2.05782 - A1 1.84530 0.00019 0.00000 -0.01062 -0.01192 1.83338 - A2 1.44781 -0.00004 0.00000 0.06157 0.06029 1.50810 - A3 2.88472 -0.00022 0.00000 -0.00618 -0.00715 2.87757 - A4 1.94404 0.00003 0.00000 0.00016 0.00016 1.94419 - A5 1.93905 -0.00012 0.00000 -0.00034 -0.00034 1.93870 - A6 1.93724 0.00004 0.00000 0.00026 0.00026 1.93750 - A7 1.88025 0.00007 0.00000 0.00145 0.00145 1.88170 - A8 1.88592 -0.00001 0.00000 -0.00012 -0.00012 1.88580 - A9 1.87457 -0.00001 0.00000 -0.00142 -0.00142 1.87315 - A10 1.94148 0.00016 0.00000 0.00211 0.00211 1.94359 - A11 1.93973 0.00025 0.00000 -0.00088 -0.00088 1.93885 - A12 1.93654 -0.00082 0.00000 -0.00371 -0.00371 1.93283 - A13 1.87852 -0.00011 0.00000 0.00048 0.00048 1.87900 - A14 1.88333 0.00024 0.00000 0.00088 0.00088 1.88420 - A15 1.88166 0.00031 0.00000 0.00127 0.00127 1.88293 - A16 2.40877 -0.00090 0.00000 -0.02610 -0.02610 2.38267 - D1 -2.17784 -0.00006 0.00000 -0.23446 -0.23452 -2.41236 - D2 1.20982 0.00027 0.00000 -0.01334 -0.01318 1.19664 - D3 -1.01012 0.00015 0.00000 -0.23401 -0.23418 -1.24429 - D4 0.98647 0.00019 0.00000 0.00528 0.00528 0.99175 - D5 -1.10639 0.00006 0.00000 0.00385 0.00385 -1.10254 - D6 3.08326 0.00005 0.00000 0.00531 0.00530 3.08857 - D7 -1.10984 0.00016 0.00000 0.00357 0.00357 -1.10627 - D8 3.08049 0.00003 0.00000 0.00214 0.00214 3.08263 - D9 0.98696 0.00002 0.00000 0.00360 0.00359 0.99055 - D10 3.08874 0.00023 0.00000 0.00541 0.00541 3.09415 - D11 0.99588 0.00010 0.00000 0.00398 0.00398 0.99986 - D12 -1.09765 0.00009 0.00000 0.00543 0.00543 -1.09222 - D13 -0.35542 0.00018 0.00000 -0.11495 -0.11495 -0.47037 - D14 1.77563 0.00002 0.00000 -0.11407 -0.11407 1.66156 - D15 -2.48322 0.00017 0.00000 -0.11240 -0.11240 -2.59563 - Item Value Threshold Converged? - Maximum Force 0.000899 0.000450 NO - RMS Force 0.000243 0.000300 YES - Maximum Displacement 0.248641 0.001800 NO - RMS Displacement 0.072395 0.001200 NO - Predicted change in Energy= 4.262715D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:18:34 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.577155 -0.402662 -0.290610 - 2 8 0 1.202760 0.791895 -0.672429 - 3 6 0 -1.887072 0.154686 -0.356490 - 4 6 0 -1.512599 -0.436100 0.996860 - 5 1 0 -2.958901 0.079457 -0.540368 - 6 1 0 -1.372755 -0.362990 -1.166048 - 7 1 0 -1.607698 1.205819 -0.414526 - 8 1 0 -1.832510 -1.474888 1.078806 - 9 1 0 -1.980172 0.118955 1.809954 - 10 1 0 2.299654 -0.645723 -0.894299 - 11 1 0 -0.434481 -0.404020 1.146697 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308788 0.000000 - 3 C 3.509394 3.170633 0.000000 - 4 C 3.347428 3.415797 1.523422 0.000000 - 5 H 4.568438 4.224267 1.090087 2.172708 0.000000 - 6 H 3.077325 2.865431 1.089906 2.168657 1.761561 - 7 H 3.570134 2.852459 1.089174 2.167245 1.763598 - 8 H 3.827634 4.173487 2.172225 1.090018 2.511269 - 9 H 4.164016 4.092203 2.168738 1.089878 2.546269 - 10 H 0.972380 1.821853 4.296343 4.260715 5.320109 - 11 H 2.472353 2.723966 2.163734 1.088953 3.074514 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.755320 0.000000 - 8 H 2.546971 3.076812 0.000000 - 9 H 3.075356 2.503662 1.759749 0.000000 - 10 H 3.693287 4.350378 4.653541 5.120022 0.000000 - 11 H 2.496163 2.530897 1.762343 1.761413 3.420465 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 2.75D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.713017 -0.518922 0.251096 - 2 8 0 -1.532889 0.607788 -0.389999 - 3 6 0 1.573200 0.712516 0.237817 - 4 6 0 1.596500 -0.747584 -0.196207 - 5 1 0 2.566021 1.057206 0.527273 - 6 1 0 0.908443 0.857826 1.089215 - 7 1 0 1.214735 1.353369 -0.566614 - 8 1 0 1.999263 -1.388517 0.588094 - 9 1 0 2.214415 -0.883050 -1.083711 - 10 1 0 -2.545862 -0.401346 0.739021 - 11 1 0 0.592035 -1.096015 -0.431713 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8116183 2.8478016 2.5300015 - Leave Link 202 at Thu May 23 14:18:34 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.2872286339 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:18:34 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.12D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:18:35 2019, MaxMem= 671088640 cpu: 6.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:18:35 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999937 -0.010864 0.001455 -0.002313 Ang= -1.28 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652539958418 - Leave Link 401 at Thu May 23 14:18:36 2019, MaxMem= 671088640 cpu: 15.2 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.702300580854 - DIIS: error= 4.23D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.702300580854 IErMin= 1 ErrMin= 4.23D-03 - ErrMax= 4.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-02 BMatP= 2.38D-02 - IDIUse=3 WtCom= 9.58D-01 WtEn= 4.23D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.008 Goal= None Shift= 0.000 - Gap= 0.988 Goal= None Shift= 0.000 - GapD= 0.988 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.00D-04 MaxDP=9.05D-03 OVMax= 2.96D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711050733651 Delta-E= -0.008750152798 Rises=F Damp=F - DIIS: error= 1.50D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711050733651 IErMin= 2 ErrMin= 1.50D-03 - ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 2.38D-02 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 - Coeff-Com: -0.159D+00 0.116D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.157D+00 0.116D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.00D-04 MaxDP=2.82D-03 DE=-8.75D-03 OVMax= 1.23D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711647638198 Delta-E= -0.000596904547 Rises=F Damp=F - DIIS: error= 8.72D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711647638198 IErMin= 3 ErrMin= 8.72D-04 - ErrMax= 8.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-04 BMatP= 1.04D-03 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.72D-03 - Coeff-Com: -0.799D-01 0.451D+00 0.629D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.792D-01 0.447D+00 0.632D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.02D-05 MaxDP=1.27D-03 DE=-5.97D-04 OVMax= 4.11D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711705521388 Delta-E= -0.000057883190 Rises=F Damp=F - DIIS: error= 4.85D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711705521388 IErMin= 4 ErrMin= 4.85D-04 - ErrMax= 4.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 3.38D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.85D-03 - Coeff-Com: 0.860D-02-0.142D+00 0.368D+00 0.765D+00 - Coeff-En: 0.000D+00 0.000D+00 0.589D-01 0.941D+00 - Coeff: 0.856D-02-0.141D+00 0.367D+00 0.766D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.97D-05 MaxDP=7.23D-04 DE=-5.79D-05 OVMax= 3.09D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711737301364 Delta-E= -0.000031779976 Rises=F Damp=F - DIIS: error= 1.12D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711737301364 IErMin= 5 ErrMin= 1.12D-04 - ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-06 BMatP= 1.21D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 - Coeff-Com: 0.891D-02-0.693D-01 0.160D-01 0.166D+00 0.878D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.890D-02-0.692D-01 0.160D-01 0.166D+00 0.878D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.13D-06 MaxDP=3.57D-04 DE=-3.18D-05 OVMax= 1.46D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.711772967455 Delta-E= -0.000035666091 Rises=F Damp=F - DIIS: error= 7.13D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711772967455 IErMin= 1 ErrMin= 7.13D-05 - ErrMax= 7.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 1.98D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.13D-06 MaxDP=3.57D-04 DE=-3.57D-05 OVMax= 1.30D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.711774672726 Delta-E= -0.000001705271 Rises=F Damp=F - DIIS: error= 5.95D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711774672726 IErMin= 2 ErrMin= 5.95D-05 - ErrMax= 5.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-07 BMatP= 1.98D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.175D+00 0.825D+00 - Coeff: 0.175D+00 0.825D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.06D-06 MaxDP=1.84D-04 DE=-1.71D-06 OVMax= 9.48D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.711775514555 Delta-E= -0.000000841829 Rises=F Damp=F - DIIS: error= 5.16D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711775514555 IErMin= 3 ErrMin= 5.16D-05 - ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-07 BMatP= 7.61D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.232D+00 0.219D+00 0.101D+01 - Coeff: -0.232D+00 0.219D+00 0.101D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.95D-06 MaxDP=2.09D-04 DE=-8.42D-07 OVMax= 1.32D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.711776427875 Delta-E= -0.000000913319 Rises=F Damp=F - DIIS: error= 4.15D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711776427875 IErMin= 4 ErrMin= 4.15D-05 - ErrMax= 4.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 4.33D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.102D+00-0.216D+00 0.165D+00 0.115D+01 - Coeff: -0.102D+00-0.216D+00 0.165D+00 0.115D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.22D-06 MaxDP=2.45D-04 DE=-9.13D-07 OVMax= 1.45D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.711777196615 Delta-E= -0.000000768741 Rises=F Damp=F - DIIS: error= 3.28D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711777196615 IErMin= 5 ErrMin= 3.28D-05 - ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 2.49D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.110D+00-0.368D+00-0.732D+00 0.996D+00 0.993D+00 - Coeff: 0.110D+00-0.368D+00-0.732D+00 0.996D+00 0.993D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.64D-06 MaxDP=3.14D-04 DE=-7.69D-07 OVMax= 1.96D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.711777972773 Delta-E= -0.000000776158 Rises=F Damp=F - DIIS: error= 2.05D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711777972773 IErMin= 6 ErrMin= 2.05D-05 - ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-08 BMatP= 2.04D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.353D-01 0.579D+00 0.624D+00-0.198D+01-0.111D+01 0.292D+01 - Coeff: -0.353D-01 0.579D+00 0.624D+00-0.198D+01-0.111D+01 0.292D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.90D-06 MaxDP=4.86D-04 DE=-7.76D-07 OVMax= 3.10D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711778618205 Delta-E= -0.000000645432 Rises=F Damp=F - DIIS: error= 6.34D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711778618205 IErMin= 7 ErrMin= 6.34D-06 - ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 7.43D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.461D-01 0.361D+00 0.477D+00-0.116D+01-0.775D+00 0.131D+01 - Coeff-Com: 0.831D+00 - Coeff: -0.461D-01 0.361D+00 0.477D+00-0.116D+01-0.775D+00 0.131D+01 - Coeff: 0.831D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.90D-06 MaxDP=1.54D-04 DE=-6.45D-07 OVMax= 1.01D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711778675178 Delta-E= -0.000000056973 Rises=F Damp=F - DIIS: error= 1.35D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711778675178 IErMin= 8 ErrMin= 1.35D-06 - ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-10 BMatP= 1.49D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.203D-02-0.195D-01-0.848D-02 0.758D-01 0.264D-01-0.185D+00 - Coeff-Com: 0.132D+00 0.980D+00 - Coeff: -0.203D-02-0.195D-01-0.848D-02 0.758D-01 0.264D-01-0.185D+00 - Coeff: 0.132D+00 0.980D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.50D-07 MaxDP=2.84D-05 DE=-5.70D-08 OVMax= 1.88D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711778677173 Delta-E= -0.000000001996 Rises=F Damp=F - DIIS: error= 3.40D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711778677173 IErMin= 9 ErrMin= 3.40D-07 - ErrMax= 3.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-11 BMatP= 9.15D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.461D-02-0.430D-01-0.526D-01 0.145D+00 0.857D-01-0.181D+00 - Coeff-Com: -0.650D-01 0.200D+00 0.907D+00 - Coeff: 0.461D-02-0.430D-01-0.526D-01 0.145D+00 0.857D-01-0.181D+00 - Coeff: -0.650D-01 0.200D+00 0.907D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.78D-08 MaxDP=2.98D-06 DE=-2.00D-09 OVMax= 1.96D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711778677248 Delta-E= -0.000000000075 Rises=F Damp=F - DIIS: error= 1.24D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711778677248 IErMin=10 ErrMin= 1.24D-07 - ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-12 BMatP= 9.71D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.944D-04 0.508D-02 0.420D-02-0.163D-01-0.129D-01 0.342D-01 - Coeff-Com: -0.678D-02-0.106D+00-0.852D-01 0.118D+01 - Coeff: -0.944D-04 0.508D-02 0.420D-02-0.163D-01-0.129D-01 0.342D-01 - Coeff: -0.678D-02-0.106D+00-0.852D-01 0.118D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.76D-08 MaxDP=5.74D-07 DE=-7.50D-11 OVMax= 3.22D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711778677253 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 6.31D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711778677253 IErMin=11 ErrMin= 6.31D-08 - ErrMax= 6.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 8.74D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.355D-03 0.409D-02 0.430D-02-0.127D-01-0.927D-02 0.196D-01 - Coeff-Com: 0.350D-02-0.324D-01-0.910D-01 0.148D+00 0.966D+00 - Coeff: -0.355D-03 0.409D-02 0.430D-02-0.127D-01-0.927D-02 0.196D-01 - Coeff: 0.350D-02-0.324D-01-0.910D-01 0.148D+00 0.966D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.43D-09 MaxDP=1.63D-07 DE=-4.83D-12 OVMax= 7.60D-07 - - SCF Done: E(UM062X) = -230.711778677 A.U. after 16 cycles - NFock= 16 Conv=0.44D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295038068535D+02 PE=-7.857201293682D+02 EE= 2.032173152036D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 14:19:18 2019, MaxMem= 671088640 cpu: 610.7 elap: 42.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.43D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709420 working-precision words and 3273 shell-pairs - IPart= 0 NShTot= 3273 NBatch= 63 AvBLen= 52.0 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461259 working-precision words and 3386 shell-pairs - PRISM was handed 33461259 working-precision words and 3386 shell-pairs - PRISM was handed 33461259 working-precision words and 3386 shell-pairs - PRISM was handed 33461259 working-precision words and 3386 shell-pairs - PRISM was handed 33461259 working-precision words and 3386 shell-pairs - PRISM was handed 33461259 working-precision words and 3386 shell-pairs - PRISM was handed 33461259 working-precision words and 3386 shell-pairs - PRISM was handed 33461259 working-precision words and 3386 shell-pairs - PRISM was handed 33461259 working-precision words and 3386 shell-pairs - PRISM was handed 33461259 working-precision words and 3386 shell-pairs - PRISM was handed 33461259 working-precision words and 3386 shell-pairs - PRISM was handed 33461259 working-precision words and 3386 shell-pairs - PRISM was handed 33461259 working-precision words and 3386 shell-pairs - PRISM was handed 33461259 working-precision words and 3386 shell-pairs - PRISM was handed 33461259 working-precision words and 3386 shell-pairs - PRISM was handed 33461259 working-precision words and 3386 shell-pairs - PRISM was handed 33461259 working-precision words and 3386 shell-pairs - PRISM was handed 33461259 working-precision words and 3386 shell-pairs - PRISM was handed 33461259 working-precision words and 3386 shell-pairs - PRISM was handed 33461259 working-precision words and 3386 shell-pairs - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 3 NShTot= 191 NBatch= 49 AvBLen= 3.9 - IPart= 10 NShTot= 164 NBatch= 25 AvBLen= 6.6 - IPart= 4 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 0 NShTot= 206 NBatch= 60 AvBLen= 3.4 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 9 NShTot= 167 NBatch= 28 AvBLen= 6.0 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 14 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 7 NShTot= 172 NBatch= 30 AvBLen= 5.7 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 13 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 2 NShTot= 193 NBatch= 50 AvBLen= 3.9 - IPart= 1 NShTot= 200 NBatch= 56 AvBLen= 3.6 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 11 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475291 working-precision words and 3147 shell-pairs - PRISM was handed 33475291 working-precision words and 3147 shell-pairs - PRISM was handed 33475291 working-precision words and 3147 shell-pairs - PRISM was handed 33475291 working-precision words and 3147 shell-pairs - PRISM was handed 33475291 working-precision words and 3147 shell-pairs - PRISM was handed 33475291 working-precision words and 3147 shell-pairs - PRISM was handed 33475291 working-precision words and 3147 shell-pairs - PRISM was handed 33475291 working-precision words and 3147 shell-pairs - PRISM was handed 33475291 working-precision words and 3147 shell-pairs - PRISM was handed 33475291 working-precision words and 3147 shell-pairs - PRISM was handed 33475291 working-precision words and 3147 shell-pairs - PRISM was handed 33475291 working-precision words and 3147 shell-pairs - PRISM was handed 33475291 working-precision words and 3147 shell-pairs - PRISM was handed 33475291 working-precision words and 3147 shell-pairs - PRISM was handed 33475291 working-precision words and 3147 shell-pairs - PRISM was handed 33475291 working-precision words and 3147 shell-pairs - PRISM was handed 33475291 working-precision words and 3147 shell-pairs - PRISM was handed 33475291 working-precision words and 3147 shell-pairs - PRISM was handed 33475291 working-precision words and 3147 shell-pairs - PRISM was handed 33475291 working-precision words and 3147 shell-pairs - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 9 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 0 NShTot= 2101 NBatch= 191 AvBLen= 11.0 - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 13 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 6 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 19 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 14 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 15 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 3 NShTot= 1914 NBatch= 174 AvBLen= 11.0 - IPart= 18 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 17 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 7 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 16 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.604495816914D-01 Y= -2.172701307232D-01 Z= 5.055093333680D-01 - I= 1 X= -1.579411499259D+00 Y= -9.202804621776D+00 Z= 3.389409266750D+00 - I= 2 X= -1.789868515833D+00 Y= 9.596255988689D+00 Z= -5.812278219940D+00 - I= 3 X= 2.691109039509D+00 Y= 2.273169667841D+00 Z= 8.473689965593D-01 - I= 4 X= 2.693520926840D+00 Y= -2.361354528676D+00 Z= -5.852493243928D-01 - I= 5 X= 2.716213506576D+00 Y= 1.197877400228D+00 Z= 8.186168516808D-01 - I= 6 X= -1.305389786702D+00 Y= 7.987857537957D-01 Z= 2.353762038631D+00 - I= 7 X= -6.234484521983D-01 Y= 2.052389719413D+00 Z= -1.937600380666D+00 - I= 8 X= 1.252233565712D+00 Y= -1.974440100312D+00 Z= 1.843044933034D+00 - I= 9 X= 1.741139168388D+00 Y= -7.108176208690D-01 Z= -2.316011226079D+00 - I= 10 X= -3.622631361959D+00 Y= -2.319223975763D-01 Z= 2.210958882268D+00 - I= 11 X= -2.173466591074D+00 Y= -1.437139260757D+00 Z= -8.120218178449D-01 - Leave Link 701 at Thu May 23 14:19:18 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:19:18 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731713 working-precision words and 3279 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5377560 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471116 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471116 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471116 working-precision words and 3279 shell-pairs - PrismC was handed 33471116 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471116 working-precision words and 3279 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471116 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471116 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471116 working-precision words and 3279 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471116 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471116 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471116 working-precision words and 3279 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471116 working-precision words and 3279 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471116 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471116 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471116 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471116 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471116 working-precision words and 3279 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471116 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471116 working-precision words and 3279 shell-pairs - PrismC was handed 33471116 working-precision words and 3279 shell-pairs - IPart= 4 NShTot= 347536 NShNF= 347536 NShFF= 0 MinMC= 7 - NShCPU= 347536 NBCPU= 8274 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 369469 NShNF= 369469 NShFF= 0 MinMC= 7 - NShCPU= 369469 NBCPU= 8230 AvBCPU= 44.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 189334 NShNF= 189334 NShFF= 0 MinMC= 7 - NShCPU= 189334 NBCPU= 4572 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 179337 NShNF= 179337 NShFF= 0 MinMC= 7 - NShCPU= 179337 NBCPU= 4549 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 186338 NShNF= 186338 NShFF= 0 MinMC= 7 - NShCPU= 186338 NBCPU= 4268 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 208372 NShNF= 208372 NShFF= 0 MinMC= 7 - NShCPU= 208372 NBCPU= 4963 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 179021 NShNF= 179021 NShFF= 0 MinMC= 7 - NShCPU= 179021 NBCPU= 4407 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 215870 NShNF= 215870 NShFF= 0 MinMC= 7 - NShCPU= 215870 NBCPU= 4816 AvBCPU= 44.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 187360 NShNF= 187360 NShFF= 0 MinMC= 7 - NShCPU= 187360 NBCPU= 4629 AvBCPU= 40.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 220089 NShNF= 220089 NShFF= 0 MinMC= 7 - NShCPU= 220089 NBCPU= 4959 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 215252 NShNF= 215252 NShFF= 0 MinMC= 7 - NShCPU= 215252 NBCPU= 4929 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 214930 NShNF= 214930 NShFF= 0 MinMC= 7 - NShCPU= 214930 NBCPU= 4854 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 192070 NShNF= 192070 NShFF= 0 MinMC= 7 - NShCPU= 192070 NBCPU= 4726 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 185159 NShNF= 185159 NShFF= 0 MinMC= 7 - NShCPU= 185159 NBCPU= 4773 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 186209 NShNF= 186209 NShFF= 0 MinMC= 7 - NShCPU= 186209 NBCPU= 4372 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 234547 NShNF= 234547 NShFF= 0 MinMC= 7 - NShCPU= 234547 NBCPU= 4731 AvBCPU= 49.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 208614 NShNF= 208614 NShFF= 0 MinMC= 7 - NShCPU= 208614 NBCPU= 5015 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 213015 NShNF= 213015 NShFF= 0 MinMC= 7 - NShCPU= 213015 NBCPU= 5095 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 200691 NShNF= 200691 NShFF= 0 MinMC= 7 - NShCPU= 200691 NBCPU= 4764 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 179772 NShNF= 179772 NShFF= 0 MinMC= 7 - NShCPU= 179772 NBCPU= 4635 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5784577 LenVP= 33471117 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 19 9873 of 11280 points in 12 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10925 of 12144 points in 9 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 9969 of 10724 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 9805 of 10514 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 8237 of 8892 points in 9 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10755 of 11870 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11524 of 12712 points in 12 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10078 of 10718 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 18347 of 19862 points in 19 batches and 101 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 18228 of 19848 points in 17 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10086 of 11048 points in 11 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11740 of 12692 points in 11 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 8765 of 9496 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10873 of 12348 points in 12 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 9799 of 11062 points in 12 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10693 of 12074 points in 10 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10637 of 11652 points in 12 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10537 of 12010 points in 12 batches and 80 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11905 of 12980 points in 12 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 12243 of 13128 points in 9 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.604495816914D-01 Y= -2.172701307232D-01 Z= 5.055093333680D-01 - I= 1 X= 2.318381176154D-03 Y= -1.107695165446D-03 Z= -7.161593253970D-04 - I= 2 X= -1.144367207209D-03 Y= -3.428170661888D-04 Z= 1.340312246255D-03 - I= 3 X= -3.201008621505D-04 Y= -1.002712326366D-04 Z= -8.714263312259D-05 - I= 4 X= 1.009168228241D-04 Y= -2.893391886913D-04 Z= 4.411566496232D-04 - I= 5 X= -5.208492856390D-05 Y= 1.799886630405D-06 Z= 8.678258450168D-05 - I= 6 X= -3.711901828862D-05 Y= 2.585078770379D-06 Z= -2.096561770575D-04 - I= 7 X= 1.910319664555D-04 Y= 1.236062607703D-04 Z= -1.858794750336D-04 - I= 8 X= 1.920314207815D-04 Y= -1.100843322499D-06 Z= -9.585669991075D-05 - I= 9 X= -1.769973116230D-04 Y= 1.454035838697D-04 Z= -1.575313729791D-04 - I= 10 X= -3.658778656042D-04 Y= 1.413496264674D-03 Z= -7.433645411887D-04 - I= 11 X= -7.058141927740D-04 Y= 1.543324215620D-04 Z= 3.273387443270D-04 - Leave Link 703 at Thu May 23 14:19:23 2019, MaxMem= 671088640 cpu: 100.0 elap: 5.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.60449582D-01-2.17270131D-01 5.05509333D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002318381 -0.001107695 -0.000716159 - 2 8 -0.001144367 -0.000342817 0.001340312 - 3 6 -0.000320101 -0.000100271 -0.000087143 - 4 6 0.000100917 -0.000289339 0.000441157 - 5 1 -0.000052085 0.000001800 0.000086783 - 6 1 -0.000037119 0.000002585 -0.000209656 - 7 1 0.000191032 0.000123606 -0.000185879 - 8 1 0.000192031 -0.000001101 -0.000095857 - 9 1 -0.000176997 0.000145404 -0.000157531 - 10 1 -0.000365878 0.001413496 -0.000743365 - 11 1 -0.000705814 0.000154332 0.000327339 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002318381 RMS 0.000658873 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001893713 0.000312305 -0.001852318 - 2 8 -0.001041081 0.001169685 0.000878364 - 3 6 -0.000342302 -0.000026360 -0.000047408 - 4 6 0.000075796 0.000530396 0.000038145 - 5 1 -0.000040421 0.000062106 0.000068966 - 6 1 -0.000057899 -0.000165934 -0.000120225 - 7 1 0.000193800 -0.000208060 -0.000073995 - 8 1 0.000174625 -0.000059664 -0.000109600 - 9 1 -0.000152978 -0.000225979 0.000053080 - 10 1 -0.000094730 -0.001493434 0.000667165 - 11 1 -0.000608524 0.000104938 0.000497825 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001893713 RMS 0.000658873 - Final forces over variables, Energy=-2.30711779D+02: - 2.02348974D-04-6.49766337D-05 2.49323732D-04-1.23579045D-04 - -3.20990056D-06 2.24135118D-04-5.92596904D-05 1.59063519D-05 - -2.37508068D-05-2.98100826D-04 1.89731786D-04-4.11792779D-05 - -2.18716193D-04 3.17298504D-05-1.20088953D-04 3.88578440D-05 - 7.16725978D-05-8.04986097D-06-1.20558881D-05 1.55846571D-04 - 2.52037542D-04-8.23930580D-04-1.10981975D-04 2.42227875D-04 - 3.10691089D-04-8.99329072D-04-5.97721880D-05 2.69355809D-04 - 1.50947506D-04 1.91590222D-04 5.85198277D-05 4.85040744D-05 - 1.60622272D-04 2.75518775D-05 1.75361241D-05 2.29226905D-04 - 9.61565103D-05 8.61407569D-05 1.78997150D-04 1.83587237D-05 - 1.73541533D-04 - Leave Link 716 at Thu May 23 14:19:24 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002061311 RMS 0.000507378 - Search for a saddle point. - Step number 50 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 39 41 42 43 45 - 46 47 49 50 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00005 0.00014 0.00163 0.00272 0.00590 - Eigenvalues --- 0.01575 0.02962 0.03663 0.04518 0.04562 - Eigenvalues --- 0.04752 0.09053 0.11532 0.11916 0.12947 - Eigenvalues --- 0.13882 0.16180 0.17392 0.29854 0.33728 - Eigenvalues --- 0.33923 0.34304 0.34904 0.35160 0.36644 - Eigenvalues --- 0.48705 0.52860 - Eigenvectors required to have negative eigenvalues: - D1 D3 D2 D15 D13 - 1 -0.72597 -0.41127 0.27709 -0.24841 -0.24357 - D14 R3 A3 D10 D4 - 1 -0.24261 -0.13559 0.12054 -0.04202 -0.04132 - RFO step: Lambda0=8.892319279D-05 Lambda=-4.00670213D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.08332771 RMS(Int)= 0.04324576 - Iteration 2 RMS(Cart)= 0.06629377 RMS(Int)= 0.00705525 - Iteration 3 RMS(Cart)= 0.00747459 RMS(Int)= 0.00269828 - Iteration 4 RMS(Cart)= 0.00008052 RMS(Int)= 0.00269746 - Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00269746 - ITry= 1 IFail=0 DXMaxC= 3.28D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47325 0.00111 0.00000 0.00028 0.00028 2.47353 - R2 1.83753 -0.00011 0.00000 0.00002 0.00002 1.83755 - R3 4.67207 0.00080 0.00000 0.11491 0.11491 4.78698 - R4 2.87885 0.00008 0.00000 -0.00005 -0.00005 2.87880 - R5 2.05997 0.00002 0.00000 0.00001 0.00001 2.05998 - R6 2.05962 0.00014 0.00000 -0.00081 -0.00081 2.05882 - R7 2.05824 -0.00015 0.00000 0.00012 0.00012 2.05836 - R8 2.05984 -0.00000 0.00000 0.00043 0.00043 2.06027 - R9 2.05957 -0.00001 0.00000 0.00015 0.00015 2.05972 - R10 2.05782 0.00018 0.00000 0.00004 0.00004 2.05786 - A1 1.83338 0.00206 0.00000 0.02088 0.01068 1.84406 - A2 1.50810 -0.00120 0.00000 -0.03630 -0.04649 1.46161 - A3 2.87757 -0.00103 0.00000 0.09729 0.08780 2.96537 - A4 1.94419 -0.00005 0.00000 -0.00255 -0.00255 1.94164 - A5 1.93870 -0.00000 0.00000 0.00080 0.00080 1.93950 - A6 1.93750 0.00001 0.00000 0.00163 0.00163 1.93914 - A7 1.88170 -0.00000 0.00000 -0.00033 -0.00033 1.88136 - A8 1.88580 0.00007 0.00000 -0.00048 -0.00048 1.88532 - A9 1.87315 -0.00002 0.00000 0.00097 0.00097 1.87412 - A10 1.94359 -0.00036 0.00000 -0.00238 -0.00238 1.94121 - A11 1.93885 0.00015 0.00000 0.00026 0.00025 1.93910 - A12 1.93283 0.00057 0.00000 0.00750 0.00750 1.94033 - A13 1.87900 0.00002 0.00000 -0.00317 -0.00318 1.87582 - A14 1.88420 -0.00021 0.00000 -0.00142 -0.00142 1.88278 - A15 1.88293 -0.00019 0.00000 -0.00109 -0.00110 1.88183 - A16 2.38267 0.00032 0.00000 -0.08825 -0.08825 2.29442 - D1 -2.41236 -0.00024 0.00000 -0.34847 -0.34869 -2.76105 - D2 1.19664 0.00081 0.00000 0.42533 0.42578 1.62242 - D3 -1.24429 0.00018 0.00000 0.09359 0.09315 -1.15114 - D4 0.99175 0.00008 0.00000 -0.02074 -0.02074 0.97101 - D5 -1.10254 0.00019 0.00000 -0.01530 -0.01530 -1.11784 - D6 3.08857 -0.00004 0.00000 -0.01908 -0.01908 3.06949 - D7 -1.10627 0.00011 0.00000 -0.01914 -0.01913 -1.12540 - D8 3.08263 0.00023 0.00000 -0.01370 -0.01370 3.06893 - D9 0.99055 -0.00001 0.00000 -0.01747 -0.01748 0.97307 - D10 3.09415 0.00014 0.00000 -0.02196 -0.02196 3.07219 - D11 0.99986 0.00025 0.00000 -0.01653 -0.01653 0.98334 - D12 -1.09222 0.00002 0.00000 -0.02030 -0.02030 -1.11252 - D13 -0.47037 0.00044 0.00000 -0.20250 -0.20250 -0.67288 - D14 1.66156 0.00021 0.00000 -0.20171 -0.20171 1.45985 - D15 -2.59563 0.00003 0.00000 -0.20673 -0.20673 -2.80236 - Item Value Threshold Converged? - Maximum Force 0.002061 0.000450 NO - RMS Force 0.000507 0.000300 NO - Maximum Displacement 0.328070 0.001800 NO - RMS Displacement 0.115449 0.001200 NO - Predicted change in Energy=-2.191610D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:19:24 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.548701 -0.479805 -0.372003 - 2 8 0 1.376367 0.808084 -0.529968 - 3 6 0 -1.914751 0.157996 -0.357071 - 4 6 0 -1.511626 -0.403103 1.000646 - 5 1 0 -2.967262 -0.033139 -0.566818 - 6 1 0 -1.328653 -0.292037 -1.157648 - 7 1 0 -1.752527 1.234209 -0.400531 - 8 1 0 -1.738002 -1.467272 1.070906 - 9 1 0 -2.045819 0.099137 1.807123 - 10 1 0 2.271655 -0.723718 -0.974820 - 11 1 0 -0.444702 -0.275924 1.177730 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308934 0.000000 - 3 C 3.521720 3.359161 0.000000 - 4 C 3.354944 3.485722 1.523397 0.000000 - 5 H 4.542178 4.424491 1.090094 2.170874 0.000000 - 6 H 2.988589 2.986868 1.089478 2.168881 1.761007 - 7 H 3.719780 3.160430 1.089238 2.168438 1.763349 - 8 H 3.722835 4.176043 2.170681 1.090247 2.499992 - 9 H 4.243151 4.204278 2.168958 1.089959 2.549932 - 10 H 0.972391 1.829167 4.322618 4.280009 5.299964 - 11 H 2.533159 2.721690 2.169089 1.088972 3.076638 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.755654 0.000000 - 8 H 2.552488 3.076254 0.000000 - 9 H 3.075257 2.499629 1.757954 0.000000 - 10 H 3.630702 4.511910 4.562370 5.201622 0.000000 - 11 H 2.497122 2.545942 1.761632 1.760790 3.494651 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 4.74D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.688419 -0.463174 0.354872 - 2 8 0 -1.635709 0.533493 -0.491995 - 3 6 0 1.632168 0.706598 0.266279 - 4 6 0 1.602834 -0.730517 -0.238279 - 5 1 0 2.612228 0.964336 0.667974 - 6 1 0 0.897656 0.860536 1.056063 - 7 1 0 1.400992 1.408123 -0.534258 - 8 1 0 1.901910 -1.429375 0.543250 - 9 1 0 2.285414 -0.865898 -1.077188 - 10 1 0 -2.519884 -0.346971 0.845491 - 11 1 0 0.604699 -1.009787 -0.572338 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7041938 2.6963621 2.4789854 - Leave Link 202 at Thu May 23 14:19:24 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.3120880551 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:19:24 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.19D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:19:24 2019, MaxMem= 671088640 cpu: 6.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:19:24 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999951 0.009455 -0.002830 0.000026 Ang= 1.13 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652686963180 - Leave Link 401 at Thu May 23 14:19:25 2019, MaxMem= 671088640 cpu: 13.3 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.678404751487 - DIIS: error= 1.02D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.678404751487 IErMin= 1 ErrMin= 1.02D-02 - ErrMax= 1.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-02 BMatP= 7.26D-02 - IDIUse=3 WtCom= 8.98D-01 WtEn= 1.02D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.50D-03 MaxDP=3.44D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.545765796092 Delta-E= 0.132638955395 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.72D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.678404751487 IErMin= 1 ErrMin= 1.02D-02 - ErrMax= 4.72D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.73D-01 BMatP= 7.26D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.917D+00 0.835D-01 - Coeff: 0.917D+00 0.835D-01 - Gap= 0.474 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=6.06D-04 MaxDP=1.86D-02 DE= 1.33D-01 OVMax= 1.39D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.708541207893 Delta-E= -0.162775411801 Rises=F Damp=F - DIIS: error= 3.01D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.708541207893 IErMin= 3 ErrMin= 3.01D-03 - ErrMax= 3.01D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.77D-03 BMatP= 7.26D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.147D+00 0.664D-01 0.108D+01 - Coeff: -0.147D+00 0.664D-01 0.108D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=2.04D-04 MaxDP=6.81D-03 DE=-1.63D-01 OVMax= 3.27D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711569464631 Delta-E= -0.003028256738 Rises=F Damp=F - DIIS: error= 7.92D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711569464631 IErMin= 4 ErrMin= 7.92D-04 - ErrMax= 7.92D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.91D-04 BMatP= 6.77D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.338D-01-0.295D-02 0.114D+00 0.923D+00 - Coeff: -0.338D-01-0.295D-02 0.114D+00 0.923D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.64D-05 MaxDP=1.80D-03 DE=-3.03D-03 OVMax= 9.14D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711753462070 Delta-E= -0.000183997439 Rises=F Damp=F - DIIS: error= 4.26D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711753462070 IErMin= 5 ErrMin= 4.26D-04 - ErrMax= 4.26D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.58D-05 BMatP= 3.91D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.300D-02-0.521D-02-0.732D-01 0.229D+00 0.846D+00 - Coeff: 0.300D-02-0.521D-02-0.732D-01 0.229D+00 0.846D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.65D-05 MaxDP=9.51D-04 DE=-1.84D-04 OVMax= 5.06D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711803437616 Delta-E= -0.000049975546 Rises=F Damp=F - DIIS: error= 2.94D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711803437616 IErMin= 6 ErrMin= 2.94D-04 - ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.98D-05 BMatP= 9.58D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.740D-02-0.132D-02-0.544D-01-0.671D-01 0.415D+00 0.701D+00 - Coeff: 0.740D-02-0.132D-02-0.544D-01-0.671D-01 0.415D+00 0.701D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.64D-05 MaxDP=8.57D-04 DE=-5.00D-05 OVMax= 3.95D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711825742922 Delta-E= -0.000022305306 Rises=F Damp=F - DIIS: error= 1.47D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711825742922 IErMin= 7 ErrMin= 1.47D-04 - ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-05 BMatP= 3.98D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.234D-02 0.118D-02-0.840D-03-0.102D+00-0.103D+00 0.333D+00 - Coeff-Com: 0.870D+00 - Coeff: 0.234D-02 0.118D-02-0.840D-03-0.102D+00-0.103D+00 0.333D+00 - Coeff: 0.870D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.55D-05 MaxDP=6.19D-04 DE=-2.23D-05 OVMax= 4.66D-03 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711839671754 Delta-E= -0.000013928832 Rises=F Damp=F - DIIS: error= 1.40D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711839671754 IErMin= 8 ErrMin= 1.40D-04 - ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.54D-06 BMatP= 1.24D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.971D-03 0.294D-03 0.135D-01-0.240D-02-0.145D+00-0.863D-01 - Coeff-Com: 0.171D+00 0.105D+01 - Coeff: -0.971D-03 0.294D-03 0.135D-01-0.240D-02-0.145D+00-0.863D-01 - Coeff: 0.171D+00 0.105D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.36D-05 MaxDP=6.78D-04 DE=-1.39D-05 OVMax= 4.61D-03 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711848701764 Delta-E= -0.000009030009 Rises=F Damp=F - DIIS: error= 1.26D-04 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711848701764 IErMin= 9 ErrMin= 1.26D-04 - ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D-06 BMatP= 3.54D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.698D-03-0.397D-03-0.145D-02 0.373D-01 0.487D-01-0.107D+00 - Coeff-Com: -0.313D+00-0.112D+00 0.145D+01 - Coeff: -0.698D-03-0.397D-03-0.145D-02 0.373D-01 0.487D-01-0.107D+00 - Coeff: -0.313D+00-0.112D+00 0.145D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.56D-05 MaxDP=8.33D-04 DE=-9.03D-06 OVMax= 5.49D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711856965051 Delta-E= -0.000008263288 Rises=F Damp=F - DIIS: error= 1.00D-04 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711856965051 IErMin=10 ErrMin= 1.00D-04 - ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-06 BMatP= 1.99D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.171D-02-0.734D-04-0.152D-01-0.297D-01 0.129D+00 0.181D+00 - Coeff-Com: 0.104D+00-0.105D+01-0.153D+01 0.321D+01 - Coeff: 0.171D-02-0.734D-04-0.152D-01-0.297D-01 0.129D+00 0.181D+00 - Coeff: 0.104D+00-0.105D+01-0.153D+01 0.321D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.70D-05 MaxDP=2.01D-03 DE=-8.26D-06 OVMax= 1.31D-02 - - Cycle 11 Pass 0 IDiag 1: - E= -230.711867862361 Delta-E= -0.000010897310 Rises=F Damp=F - DIIS: error= 2.86D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711867862361 IErMin=11 ErrMin= 2.86D-05 - ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D-07 BMatP= 1.16D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.292D-03 0.107D-03-0.117D-02-0.114D-01 0.365D-02 0.395D-01 - Coeff-Com: 0.773D-01-0.911D-01-0.496D+00 0.364D+00 0.111D+01 - Coeff: 0.292D-03 0.107D-03-0.117D-02-0.114D-01 0.365D-02 0.395D-01 - Coeff: 0.773D-01-0.911D-01-0.496D+00 0.364D+00 0.111D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.04D-05 MaxDP=5.67D-04 DE=-1.09D-05 OVMax= 3.67D-03 - - Cycle 12 Pass 0 IDiag 1: - E= -230.711868688869 Delta-E= -0.000000826508 Rises=F Damp=F - DIIS: error= 7.64D-06 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.711868688869 IErMin=12 ErrMin= 7.64D-06 - ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.65D-08 BMatP= 1.38D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.249D-03 0.549D-04 0.275D-02 0.168D-02-0.225D-01-0.274D-01 - Coeff-Com: 0.129D-01 0.171D+00 0.156D+00-0.529D+00 0.337D+00 0.898D+00 - Coeff: -0.249D-03 0.549D-04 0.275D-02 0.168D-02-0.225D-01-0.274D-01 - Coeff: 0.129D-01 0.171D+00 0.156D+00-0.529D+00 0.337D+00 0.898D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.47D-06 MaxDP=1.31D-04 DE=-8.27D-07 OVMax= 8.56D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 13 Pass 1 IDiag 1: - E= -230.711888527175 Delta-E= -0.000019838305 Rises=F Damp=F - DIIS: error= 2.31D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711888527175 IErMin= 1 ErrMin= 2.31D-05 - ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.26D-07 BMatP= 7.26D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.47D-06 MaxDP=1.31D-04 DE=-1.98D-05 OVMax= 8.87D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711888652261 Delta-E= -0.000000125086 Rises=F Damp=F - DIIS: error= 7.72D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711888652261 IErMin= 2 ErrMin= 7.72D-06 - ErrMax= 7.72D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-08 BMatP= 7.26D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.280D-01 0.103D+01 - Coeff: -0.280D-01 0.103D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.86D-07 MaxDP=2.24D-05 DE=-1.25D-07 OVMax= 7.63D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711888655282 Delta-E= -0.000000003021 Rises=F Damp=F - DIIS: error= 7.65D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711888655282 IErMin= 3 ErrMin= 7.65D-06 - ErrMax= 7.65D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.90D-08 BMatP= 1.86D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.387D-01 0.600D+00 0.439D+00 - Coeff: -0.387D-01 0.600D+00 0.439D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.91D-07 MaxDP=8.31D-06 DE=-3.02D-09 OVMax= 1.96D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711888660162 Delta-E= -0.000000004880 Rises=F Damp=F - DIIS: error= 2.49D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711888660162 IErMin= 4 ErrMin= 2.49D-06 - ErrMax= 2.49D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-09 BMatP= 1.86D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.325D-02-0.229D-01 0.361D-01 0.990D+00 - Coeff: -0.325D-02-0.229D-01 0.361D-01 0.990D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.38D-07 MaxDP=6.16D-06 DE=-4.88D-09 OVMax= 2.91D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711888661170 Delta-E= -0.000000001008 Rises=F Damp=F - DIIS: error= 1.51D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711888661170 IErMin= 5 ErrMin= 1.51D-06 - ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.94D-10 BMatP= 1.01D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.786D-02-0.155D+00-0.139D+00 0.469D+00 0.818D+00 - Coeff: 0.786D-02-0.155D+00-0.139D+00 0.469D+00 0.818D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.04D-07 MaxDP=4.46D-06 DE=-1.01D-09 OVMax= 2.76D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711888661831 Delta-E= -0.000000000661 Rises=F Damp=F - DIIS: error= 9.77D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711888661831 IErMin= 6 ErrMin= 9.77D-07 - ErrMax= 9.77D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D-10 BMatP= 7.94D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.704D-03 0.441D-01-0.194D-01-0.300D+00-0.267D+00 0.154D+01 - Coeff: -0.704D-03 0.441D-01-0.194D-01-0.300D+00-0.267D+00 0.154D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.21D-07 MaxDP=6.24D-06 DE=-6.61D-10 OVMax= 3.96D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711888662381 Delta-E= -0.000000000550 Rises=F Damp=F - DIIS: error= 7.69D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711888662381 IErMin= 7 ErrMin= 7.69D-07 - ErrMax= 7.69D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.03D-11 BMatP= 1.94D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.224D-02 0.501D-01 0.380D-01-0.149D+00-0.269D+00 0.723D-01 - Coeff-Com: 0.126D+01 - Coeff: -0.224D-02 0.501D-01 0.380D-01-0.149D+00-0.269D+00 0.723D-01 - Coeff: 0.126D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.47D-08 MaxDP=5.16D-06 DE=-5.50D-10 OVMax= 3.28D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711888662688 Delta-E= -0.000000000307 Rises=F Damp=F - DIIS: error= 5.90D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711888662688 IErMin= 8 ErrMin= 5.90D-07 - ErrMax= 5.90D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.71D-11 BMatP= 8.03D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.544D-03-0.296D-01 0.139D-01 0.176D+00 0.197D+00-0.880D+00 - Coeff-Com: -0.121D+00 0.164D+01 - Coeff: 0.544D-03-0.296D-01 0.139D-01 0.176D+00 0.197D+00-0.880D+00 - Coeff: -0.121D+00 0.164D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.08D-07 MaxDP=5.99D-06 DE=-3.07D-10 OVMax= 3.80D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711888662937 Delta-E= -0.000000000249 Rises=F Damp=F - DIIS: error= 3.89D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711888662937 IErMin= 9 ErrMin= 3.89D-07 - ErrMax= 3.89D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.24D-11 BMatP= 4.71D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.185D-02-0.405D-01-0.191D-01 0.116D+00 0.226D+00-0.164D+00 - Coeff-Com: -0.908D+00 0.103D+00 0.168D+01 - Coeff: 0.185D-02-0.405D-01-0.191D-01 0.116D+00 0.226D+00-0.164D+00 - Coeff: -0.908D+00 0.103D+00 0.168D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.23D-07 MaxDP=6.52D-06 DE=-2.49D-10 OVMax= 4.34D-05 - - Cycle 22 Pass 1 IDiag 1: - E= -230.711888663100 Delta-E= -0.000000000163 Rises=F Damp=F - DIIS: error= 1.59D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711888663100 IErMin=10 ErrMin= 1.59D-07 - ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.61D-12 BMatP= 2.24D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.936D-05 0.736D-02-0.442D-02-0.701D-01-0.523D-01 0.379D+00 - Coeff-Com: -0.585D-01-0.777D+00 0.261D+00 0.131D+01 - Coeff: 0.936D-05 0.736D-02-0.442D-02-0.701D-01-0.523D-01 0.379D+00 - Coeff: -0.585D-01-0.777D+00 0.261D+00 0.131D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.91D-08 MaxDP=3.58D-06 DE=-1.63D-10 OVMax= 2.42D-05 - - Cycle 23 Pass 1 IDiag 1: - E= -230.711888663134 Delta-E= -0.000000000034 Rises=F Damp=F - DIIS: error= 2.68D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711888663134 IErMin=11 ErrMin= 2.68D-08 - ErrMax= 2.68D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.70D-13 BMatP= 5.61D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.216D-03 0.560D-02 0.307D-02-0.230D-01-0.290D-01 0.518D-01 - Coeff-Com: 0.105D+00-0.739D-01-0.204D+00 0.110D+00 0.105D+01 - Coeff: -0.216D-03 0.560D-02 0.307D-02-0.230D-01-0.290D-01 0.518D-01 - Coeff: 0.105D+00-0.739D-01-0.204D+00 0.110D+00 0.105D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.25D-08 MaxDP=5.98D-07 DE=-3.40D-11 OVMax= 4.26D-06 - - Cycle 24 Pass 1 IDiag 1: - E= -230.711888663136 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 4.83D-09 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.711888663136 IErMin=12 ErrMin= 4.83D-09 - ErrMax= 4.83D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.08D-14 BMatP= 3.70D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.147D-04-0.270D-03 0.529D-03 0.408D-02 0.328D-02-0.272D-01 - Coeff-Com: 0.697D-02 0.603D-01-0.267D-01-0.955D-01 0.151D-01 0.106D+01 - Coeff: -0.147D-04-0.270D-03 0.529D-03 0.408D-02 0.328D-02-0.272D-01 - Coeff: 0.697D-02 0.603D-01-0.267D-01-0.955D-01 0.151D-01 0.106D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.53D-10 MaxDP=3.95D-08 DE=-1.48D-12 OVMax= 1.98D-07 - - SCF Done: E(UM062X) = -230.711888663 A.U. after 24 cycles - NFock= 24 Conv=0.95D-09 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294980488238D+02 PE=-7.837586307831D+02 EE= 2.022366052411D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:20:21 2019, MaxMem= 671088640 cpu: 757.9 elap: 56.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 9.53D-10 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670710352 working-precision words and 3263 shell-pairs - IPart= 0 NShTot= 3263 NBatch= 62 AvBLen= 52.6 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461608 working-precision words and 3386 shell-pairs - PRISM was handed 33461608 working-precision words and 3386 shell-pairs - PRISM was handed 33461608 working-precision words and 3386 shell-pairs - PRISM was handed 33461608 working-precision words and 3386 shell-pairs - PRISM was handed 33461608 working-precision words and 3386 shell-pairs - PRISM was handed 33461608 working-precision words and 3386 shell-pairs - PRISM was handed 33461608 working-precision words and 3386 shell-pairs - PRISM was handed 33461608 working-precision words and 3386 shell-pairs - PRISM was handed 33461608 working-precision words and 3386 shell-pairs - PRISM was handed 33461608 working-precision words and 3386 shell-pairs - PRISM was handed 33461608 working-precision words and 3386 shell-pairs - PRISM was handed 33461608 working-precision words and 3386 shell-pairs - PRISM was handed 33461608 working-precision words and 3386 shell-pairs - PRISM was handed 33461608 working-precision words and 3386 shell-pairs - PRISM was handed 33461608 working-precision words and 3386 shell-pairs - PRISM was handed 33461608 working-precision words and 3386 shell-pairs - PRISM was handed 33461608 working-precision words and 3386 shell-pairs - PRISM was handed 33461608 working-precision words and 3386 shell-pairs - PRISM was handed 33461608 working-precision words and 3386 shell-pairs - PRISM was handed 33461608 working-precision words and 3386 shell-pairs - IPart= 1 NShTot= 201 NBatch= 57 AvBLen= 3.5 - IPart= 11 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 8 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 19 NShTot= 149 NBatch= 21 AvBLen= 7.1 - IPart= 10 NShTot= 164 NBatch= 25 AvBLen= 6.6 - IPart= 5 NShTot= 177 NBatch= 35 AvBLen= 5.1 - IPart= 4 NShTot= 181 NBatch= 38 AvBLen= 4.8 - IPart= 0 NShTot= 206 NBatch= 59 AvBLen= 3.5 - IPart= 7 NShTot= 170 NBatch= 28 AvBLen= 6.1 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 3 NShTot= 191 NBatch= 48 AvBLen= 4.0 - IPart= 13 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - PRISM was handed 33475622 working-precision words and 3134 shell-pairs - IPart= 17 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 10 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 5 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 19 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 4 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 12 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 18 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 15 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 13 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 0 NShTot= 2090 NBatch= 190 AvBLen= 11.0 - IPart= 9 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 2 NShTot= 1969 NBatch= 179 AvBLen= 11.0 - IPart= 3 NShTot= 1914 NBatch= 174 AvBLen= 11.0 - IPart= 14 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 1 NShTot= 2024 NBatch= 184 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.198347759562D-01 Y= -1.853852896622D-01 Z= 5.678104384405D-01 - I= 1 X= -6.292282685843D-01 Y= -8.186170006816D+00 Z= 4.997111011772D+00 - I= 2 X= -2.568642411012D+00 Y= 8.475602159368D+00 Z= -7.517831407497D+00 - I= 3 X= 2.588317071055D+00 Y= 2.264151101093D+00 Z= 9.153857339117D-01 - I= 4 X= 2.548760054783D+00 Y= -2.268248645762D+00 Z= -7.402009681006D-01 - I= 5 X= 2.672144180285D+00 Y= 9.696789607775D-01 Z= 1.118386979737D+00 - I= 6 X= -1.455486789455D+00 Y= 8.387387307452D-01 Z= 2.224260217465D+00 - I= 7 X= -3.186216687923D-01 Y= 2.176497133645D+00 Z= -1.900937240922D+00 - I= 8 X= 9.913623093005D-01 Y= -2.116748596631D+00 Z= 1.820994645876D+00 - I= 9 X= 1.881658098122D+00 Y= -7.030729088659D-01 Z= -2.206870028646D+00 - I= 10 X= -3.548551715367D+00 Y= -1.794602449090D-01 Z= 2.392724273187D+00 - I= 11 X= -2.161710860335D+00 Y= -1.270967682644D+00 Z= -1.103023216783D+00 - Leave Link 701 at Thu May 23 14:20:22 2019, MaxMem= 671088640 cpu: 11.6 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:20:22 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732531 working-precision words and 3271 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5351356 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471545 working-precision words and 3271 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471545 working-precision words and 3271 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471545 working-precision words and 3271 shell-pairs - PrismC was handed 33471545 working-precision words and 3271 shell-pairs - PrismC was handed 33471545 working-precision words and 3271 shell-pairs - PrismC was handed 33471545 working-precision words and 3271 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471545 working-precision words and 3271 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471545 working-precision words and 3271 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471545 working-precision words and 3271 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471545 working-precision words and 3271 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471545 working-precision words and 3271 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471545 working-precision words and 3271 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471545 working-precision words and 3271 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471545 working-precision words and 3271 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471545 working-precision words and 3271 shell-pairs - PrismC was handed 33471545 working-precision words and 3271 shell-pairs - PrismC was handed 33471545 working-precision words and 3271 shell-pairs - PrismC was handed 33471545 working-precision words and 3271 shell-pairs - PrismC was handed 33471545 working-precision words and 3271 shell-pairs - PrismC was handed 33471545 working-precision words and 3271 shell-pairs - IPart= 4 NShTot= 245116 NShNF= 245116 NShFF= 0 MinMC= 7 - NShCPU= 245116 NBCPU= 5722 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 256401 NShNF= 256401 NShFF= 0 MinMC= 7 - NShCPU= 256401 NBCPU= 6064 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 238943 NShNF= 238943 NShFF= 0 MinMC= 7 - NShCPU= 238943 NBCPU= 4590 AvBCPU= 52.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 249617 NShNF= 249617 NShFF= 0 MinMC= 7 - NShCPU= 249617 NBCPU= 6269 AvBCPU= 39.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 266227 NShNF= 266227 NShFF= 0 MinMC= 7 - NShCPU= 266227 NBCPU= 5990 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 183365 NShNF= 183365 NShFF= 0 MinMC= 7 - NShCPU= 183365 NBCPU= 4563 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 188233 NShNF= 188233 NShFF= 0 MinMC= 7 - NShCPU= 188233 NBCPU= 4319 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 268496 NShNF= 268496 NShFF= 0 MinMC= 7 - NShCPU= 268496 NBCPU= 6344 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 121069 NShNF= 121069 NShFF= 0 MinMC= 7 - NShCPU= 121069 NBCPU= 3109 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 233027 NShNF= 233027 NShFF= 0 MinMC= 7 - NShCPU= 233027 NBCPU= 5462 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 271020 NShNF= 271020 NShFF= 0 MinMC= 7 - NShCPU= 271020 NBCPU= 6219 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 205501 NShNF= 205501 NShFF= 0 MinMC= 7 - NShCPU= 205501 NBCPU= 3920 AvBCPU= 52.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 181643 NShNF= 181643 NShFF= 0 MinMC= 7 - NShCPU= 181643 NBCPU= 4020 AvBCPU= 45.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 254550 NShNF= 254550 NShFF= 0 MinMC= 7 - NShCPU= 254550 NBCPU= 6115 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 270786 NShNF= 270786 NShFF= 0 MinMC= 7 - NShCPU= 270786 NBCPU= 5931 AvBCPU= 45.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 182481 NShNF= 182481 NShFF= 0 MinMC= 7 - NShCPU= 182481 NBCPU= 3949 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 126022 NShNF= 126022 NShFF= 0 MinMC= 7 - NShCPU= 126022 NBCPU= 2982 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 125672 NShNF= 125672 NShFF= 0 MinMC= 7 - NShCPU= 125672 NBCPU= 3243 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 208911 NShNF= 208911 NShFF= 0 MinMC= 7 - NShCPU= 208911 NBCPU= 5659 AvBCPU= 36.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 174826 NShNF= 174826 NShFF= 0 MinMC= 7 - NShCPU= 174826 NBCPU= 5323 AvBCPU= 32.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5758977 LenVP= 33471546 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 10 10990 of 11898 points in 11 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11680 of 13830 points in 14 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11130 of 12256 points in 13 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 13633 of 15374 points in 15 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10250 of 10760 points in 9 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 12129 of 13492 points in 11 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 13026 of 14624 points in 13 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11907 of 13492 points in 13 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 7298 of 7902 points in 5 batches and 16 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11856 of 12578 points in 12 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 12326 of 13436 points in 14 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11660 of 12320 points in 11 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11895 of 12790 points in 12 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 11554 of 12390 points in 11 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 12797 of 14012 points in 14 batches and 106 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10986 of 11898 points in 11 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 12550 of 12952 points in 10 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 8670 of 10148 points in 10 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 7441 of 8070 points in 8 batches and 41 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11385 of 13134 points in 12 batches and 87 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.198347759562D-01 Y= -1.853852896622D-01 Z= 5.678104384405D-01 - I= 1 X= 6.530031420993D-04 Y= -2.820263625178D-04 Z= -3.687502455394D-04 - I= 2 X= -6.810474075287D-04 Y= 5.801188214072D-05 Z= 1.720867695996D-04 - I= 3 X= 2.603758865845D-04 Y= 2.444606449741D-04 Z= 7.588246218726D-05 - I= 4 X= -4.997198904189D-04 Y= 5.387246869937D-04 Z= 2.760524365769D-04 - I= 5 X= 1.965057692921D-05 Y= -2.650705447333D-04 Z= 3.029923684983D-04 - I= 6 X= 1.774729462727D-04 Y= 1.897186758003D-04 Z= -3.549463234664D-04 - I= 7 X= 3.048497797008D-04 Y= -2.393479479901D-05 Z= 1.490212814814D-05 - I= 8 X= 4.308431475840D-04 Y= -4.585960730363D-05 Z= -6.674763337200D-05 - I= 9 X= -1.866538852990D-04 Y= -7.582091666958D-06 Z= -1.209971412219D-04 - I= 10 X= -8.969162585748D-05 Y= 9.041136741439D-05 Z= -1.033013055087D-04 - I= 11 X= -3.890826699982D-04 Y= -4.968538562309D-04 Z= 1.728264841565D-04 - Leave Link 703 at Thu May 23 14:20:26 2019, MaxMem= 671088640 cpu: 76.3 elap: 3.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.19834776D-01-1.85385290D-01 5.67810438D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000653003 -0.000282026 -0.000368750 - 2 8 -0.000681047 0.000058012 0.000172087 - 3 6 0.000260376 0.000244461 0.000075882 - 4 6 -0.000499720 0.000538725 0.000276052 - 5 1 0.000019651 -0.000265071 0.000302992 - 6 1 0.000177473 0.000189719 -0.000354946 - 7 1 0.000304850 -0.000023935 0.000014902 - 8 1 0.000430843 -0.000045860 -0.000066748 - 9 1 -0.000186654 -0.000007582 -0.000120997 - 10 1 -0.000089692 0.000090411 -0.000103301 - 11 1 -0.000389083 -0.000496854 0.000172826 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000681047 RMS 0.000303244 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000527717 -0.000053981 -0.000600442 - 2 8 -0.000626956 0.000051244 0.000317971 - 3 6 0.000314785 -0.000087850 0.000162812 - 4 6 -0.000333489 -0.000175088 0.000688679 - 5 1 -0.000004217 0.000403032 0.000000264 - 6 1 0.000172547 -0.000381071 -0.000135974 - 7 1 0.000291730 0.000044914 -0.000081268 - 8 1 0.000399485 0.000005286 -0.000180466 - 9 1 -0.000196470 -0.000097108 -0.000038820 - 10 1 -0.000078938 -0.000142335 0.000019987 - 11 1 -0.000466194 0.000432956 -0.000152743 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000688679 RMS 0.000303244 - Final forces over variables, Energy=-2.30711889D+02: - 1.10962246D-03-1.11435758D-04 7.95502745D-04 8.21959003D-05 - 2.41749189D-05 1.41555913D-04-1.48445704D-04-3.88984478D-06 - -8.83818221D-06 1.76800174D-04 2.06131140D-03-1.20266776D-03 - -1.02912232D-03-4.50169283D-05-3.84762923D-06 7.45105394D-06 - -1.09592321D-06 6.96262171D-05-2.46802136D-05-3.56083438D-04 - 1.51330033D-04 5.71906784D-04 1.89913247D-05-2.13667068D-04 - -1.93337189D-04 3.16605557D-04-2.40350221D-04 8.07976629D-04 - 1.77476466D-04 7.83348152D-05 1.91198999D-04-4.39381694D-05 - 1.12678733D-04 2.25542917D-04-9.59425148D-06 1.41331669D-04 - 2.54195853D-04 1.90586841D-05 4.39131158D-04 2.14798655D-04 - 2.60948831D-05 - Leave Link 716 at Thu May 23 14:20:26 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001962372 RMS 0.000524468 - Search for a saddle point. - Step number 51 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 50 51 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00010 0.00031 0.00156 0.00271 0.00591 - Eigenvalues --- 0.01493 0.02986 0.03663 0.04519 0.04562 - Eigenvalues --- 0.04765 0.09063 0.11539 0.11916 0.13095 - Eigenvalues --- 0.14103 0.16185 0.17407 0.29856 0.33729 - Eigenvalues --- 0.33923 0.34304 0.34904 0.35161 0.36646 - Eigenvalues --- 0.48733 0.52890 - Eigenvectors required to have negative eigenvalues: - D3 D1 D2 D6 D12 - 1 -0.72031 -0.65157 -0.09319 -0.06797 -0.06756 - D4 D9 D10 D7 D5 - 1 -0.06694 -0.06678 -0.06652 -0.06575 -0.06088 - RFO step: Lambda0=1.562036413D-04 Lambda=-1.76379315D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.03753389 RMS(Int)= 0.00185611 - Iteration 2 RMS(Cart)= 0.00502060 RMS(Int)= 0.00019850 - Iteration 3 RMS(Cart)= 0.00003704 RMS(Int)= 0.00019663 - Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019663 - ITry= 1 IFail=0 DXMaxC= 1.12D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47353 0.00009 0.00000 -0.00038 -0.00038 2.47315 - R2 1.83755 -0.00004 0.00000 0.00004 0.00004 1.83759 - R3 4.78698 0.00003 0.00000 0.08595 0.08595 4.87293 - R4 2.87880 -0.00016 0.00000 0.00019 0.00019 2.87900 - R5 2.05998 -0.00007 0.00000 -0.00011 -0.00011 2.05987 - R6 2.05882 0.00035 0.00000 0.00003 0.00003 2.05885 - R7 2.05836 0.00009 0.00000 0.00040 0.00040 2.05876 - R8 2.06027 -0.00010 0.00000 -0.00054 -0.00054 2.05973 - R9 2.05972 0.00002 0.00000 -0.00014 -0.00014 2.05958 - R10 2.05786 -0.00067 0.00000 -0.00069 -0.00069 2.05717 - A1 1.84406 0.00068 0.00000 -0.00066 -0.00139 1.84267 - A2 1.46161 -0.00101 0.00000 -0.02307 -0.02380 1.43782 - A3 2.96537 0.00035 0.00000 0.03307 0.03237 2.99774 - A4 1.94164 0.00035 0.00000 0.00284 0.00285 1.94449 - A5 1.93950 -0.00034 0.00000 -0.00182 -0.00182 1.93768 - A6 1.93914 -0.00006 0.00000 -0.00100 -0.00100 1.93813 - A7 1.88136 0.00006 0.00000 0.00089 0.00089 1.88226 - A8 1.88532 -0.00011 0.00000 -0.00101 -0.00101 1.88431 - A9 1.87412 0.00010 0.00000 0.00007 0.00007 1.87419 - A10 1.94121 0.00032 0.00000 0.00208 0.00207 1.94328 - A11 1.93910 0.00054 0.00000 0.00124 0.00123 1.94033 - A12 1.94033 -0.00196 0.00000 -0.00808 -0.00808 1.93225 - A13 1.87582 -0.00011 0.00000 0.00251 0.00250 1.87832 - A14 1.88278 0.00060 0.00000 0.00114 0.00114 1.88392 - A15 1.88183 0.00068 0.00000 0.00143 0.00142 1.88326 - A16 2.29442 -0.00165 0.00000 -0.05344 -0.05344 2.24098 - D1 -2.76105 0.00015 0.00000 -0.11287 -0.11278 -2.87384 - D2 1.62242 -0.00022 0.00000 0.01787 0.01799 1.64041 - D3 -1.15114 -0.00011 0.00000 -0.08988 -0.09000 -1.24114 - D4 0.97101 0.00044 0.00000 0.00558 0.00558 0.97659 - D5 -1.11784 0.00001 0.00000 0.00021 0.00021 -1.11764 - D6 3.06949 0.00009 0.00000 0.00298 0.00298 3.07247 - D7 -1.12540 0.00036 0.00000 0.00377 0.00377 -1.12163 - D8 3.06893 -0.00008 0.00000 -0.00161 -0.00161 3.06732 - D9 0.97307 0.00001 0.00000 0.00117 0.00117 0.97424 - D10 3.07219 0.00050 0.00000 0.00555 0.00555 3.07773 - D11 0.98334 0.00007 0.00000 0.00017 0.00017 0.98350 - D12 -1.11252 0.00015 0.00000 0.00294 0.00294 -1.10958 - D13 -0.67288 0.00031 0.00000 0.01131 0.01131 -0.66157 - D14 1.45985 -0.00012 0.00000 0.00960 0.00960 1.46944 - D15 -2.80236 0.00041 0.00000 0.01385 0.01385 -2.78851 - Item Value Threshold Converged? - Maximum Force 0.001962 0.000450 NO - RMS Force 0.000524 0.000300 NO - Maximum Displacement 0.112351 0.001800 NO - RMS Displacement 0.042481 0.001200 NO - Predicted change in Energy=-6.492466D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:20:26 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.521388 -0.485675 -0.409234 - 2 8 0 1.343359 0.805936 -0.522504 - 3 6 0 -1.882409 0.153081 -0.354172 - 4 6 0 -1.524350 -0.402614 1.018433 - 5 1 0 -2.927442 -0.036025 -0.599791 - 6 1 0 -1.269200 -0.301114 -1.131787 - 7 1 0 -1.716820 1.229058 -0.396029 - 8 1 0 -1.748544 -1.467111 1.086240 - 9 1 0 -2.083102 0.103023 1.805820 - 10 1 0 2.243886 -0.704433 -1.022198 - 11 1 0 -0.463384 -0.269697 1.222769 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308733 0.000000 - 3 C 3.463651 3.295472 0.000000 - 4 C 3.364767 3.472583 1.523499 0.000000 - 5 H 4.475555 4.353690 1.090039 2.172949 0.000000 - 6 H 2.888516 2.902111 1.089497 2.167683 1.761550 - 7 H 3.664216 3.091880 1.089449 2.167972 1.762828 - 8 H 3.727213 4.161089 2.172034 1.089961 2.506094 - 9 H 4.271461 4.201882 2.169873 1.089885 2.553275 - 10 H 0.972411 1.828074 4.267072 4.295914 5.231427 - 11 H 2.578643 2.732633 2.163127 1.088609 3.073746 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.755885 0.000000 - 8 H 2.551267 3.076923 0.000000 - 9 H 3.074947 2.500052 1.759274 0.000000 - 10 H 3.537859 4.451704 4.578940 5.231873 0.000000 - 11 H 2.488827 2.537297 1.761840 1.761350 3.543753 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.47D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.676447 -0.457681 0.368447 - 2 8 0 -1.612475 0.506510 -0.514177 - 3 6 0 1.581364 0.714504 0.270847 - 4 6 0 1.623339 -0.722269 -0.234100 - 5 1 0 2.537395 1.013236 0.700903 - 6 1 0 0.817376 0.837020 1.037865 - 7 1 0 1.345469 1.406384 -0.536960 - 8 1 0 1.921735 -1.411710 0.555613 - 9 1 0 2.334199 -0.831096 -1.053053 - 10 1 0 -2.517743 -0.326387 0.838091 - 11 1 0 0.644728 -1.031488 -0.597107 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7222913 2.7377773 2.5271727 - Leave Link 202 at Thu May 23 14:20:26 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.7310325658 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:20:26 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.17D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:20:26 2019, MaxMem= 671088640 cpu: 6.9 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:20:26 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999968 0.005347 0.003130 -0.004979 Ang= 0.91 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652700662804 - Leave Link 401 at Thu May 23 14:20:27 2019, MaxMem= 671088640 cpu: 12.7 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.710758641252 - DIIS: error= 2.74D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.710758641252 IErMin= 1 ErrMin= 2.74D-03 - ErrMax= 2.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-03 BMatP= 3.38D-03 - IDIUse=3 WtCom= 9.73D-01 WtEn= 2.74D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.009 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.12D-04 MaxDP=2.77D-03 OVMax= 9.07D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711922440291 Delta-E= -0.001163799039 Rises=F Damp=F - DIIS: error= 4.04D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711922440291 IErMin= 2 ErrMin= 4.04D-04 - ErrMax= 4.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 3.38D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03 - Coeff-Com: -0.148D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.147D+00 0.115D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.32D-05 MaxDP=9.80D-04 DE=-1.16D-03 OVMax= 3.33D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711985633919 Delta-E= -0.000063193628 Rises=F Damp=F - DIIS: error= 2.55D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711985633919 IErMin= 3 ErrMin= 2.55D-04 - ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-05 BMatP= 1.16D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 - Coeff-Com: -0.691D-01 0.437D+00 0.632D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.689D-01 0.436D+00 0.633D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.41D-06 MaxDP=3.57D-04 DE=-6.32D-05 OVMax= 1.27D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -230.712001539235 Delta-E= -0.000015905316 Rises=F Damp=F - DIIS: error= 1.51D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712001539235 IErMin= 1 ErrMin= 1.51D-04 - ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.33D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.41D-06 MaxDP=3.57D-04 DE=-1.59D-05 OVMax= 1.44D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.712000129338 Delta-E= 0.000001409897 Rises=F Damp=F - DIIS: error= 2.32D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.712001539235 IErMin= 1 ErrMin= 1.51D-04 - ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-05 BMatP= 1.33D-05 - IDIUse=3 WtCom= 3.96D-01 WtEn= 6.04D-01 - Coeff-Com: 0.606D+00 0.394D+00 - Coeff-En: 0.600D+00 0.400D+00 - Coeff: 0.603D+00 0.397D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.17D-06 MaxDP=2.21D-04 DE= 1.41D-06 OVMax= 8.33D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712004911575 Delta-E= -0.000004782238 Rises=F Damp=F - DIIS: error= 3.00D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712004911575 IErMin= 3 ErrMin= 3.00D-05 - ErrMax= 3.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 1.33D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.229D+00-0.945D-01 0.132D+01 - Coeff: -0.229D+00-0.945D-01 0.132D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.76D-06 MaxDP=9.74D-05 DE=-4.78D-06 OVMax= 7.33D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712005298337 Delta-E= -0.000000386762 Rises=F Damp=F - DIIS: error= 1.77D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712005298337 IErMin= 4 ErrMin= 1.77D-05 - ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-08 BMatP= 2.59D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.450D-01-0.950D-03-0.593D+00 0.155D+01 - Coeff: 0.450D-01-0.950D-03-0.593D+00 0.155D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.27D-06 MaxDP=1.03D-04 DE=-3.87D-07 OVMax= 7.50D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712005502233 Delta-E= -0.000000203896 Rises=F Damp=F - DIIS: error= 1.58D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712005502233 IErMin= 5 ErrMin= 1.58D-05 - ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-08 BMatP= 6.51D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.375D-01 0.155D-01-0.217D+00-0.155D-01 0.118D+01 - Coeff: 0.375D-01 0.155D-01-0.217D+00-0.155D-01 0.118D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.54D-06 MaxDP=7.75D-05 DE=-2.04D-07 OVMax= 5.36D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712005609317 Delta-E= -0.000000107083 Rises=F Damp=F - DIIS: error= 1.36D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712005609317 IErMin= 6 ErrMin= 1.36D-05 - ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 3.36D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.297D-01 0.539D-02 0.468D+00-0.137D+01 0.189D+00 0.173D+01 - Coeff: -0.297D-01 0.539D-02 0.468D+00-0.137D+01 0.189D+00 0.173D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.78D-06 MaxDP=1.44D-04 DE=-1.07D-07 OVMax= 9.80D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712005750226 Delta-E= -0.000000140909 Rises=F Damp=F - DIIS: error= 8.74D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712005750226 IErMin= 7 ErrMin= 8.74D-06 - ErrMax= 8.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-09 BMatP= 2.29D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.181D-01-0.983D-02 0.717D-01 0.236D+00-0.961D+00-0.176D+00 - Coeff-Com: 0.186D+01 - Coeff: -0.181D-01-0.983D-02 0.717D-01 0.236D+00-0.961D+00-0.176D+00 - Coeff: 0.186D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.94D-06 MaxDP=1.55D-04 DE=-1.41D-07 OVMax= 1.04D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712005824531 Delta-E= -0.000000074305 Rises=F Damp=F - DIIS: error= 2.79D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712005824531 IErMin= 8 ErrMin= 2.79D-06 - ErrMax= 2.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 9.13D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.116D-01-0.240D-02-0.193D+00 0.587D+00-0.195D+00-0.665D+00 - Coeff-Com: 0.225D+00 0.123D+01 - Coeff: 0.116D-01-0.240D-02-0.193D+00 0.587D+00-0.195D+00-0.665D+00 - Coeff: 0.225D+00 0.123D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.15D-06 MaxDP=6.08D-05 DE=-7.43D-08 OVMax= 4.04D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712005832228 Delta-E= -0.000000007698 Rises=F Damp=F - DIIS: error= 3.20D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712005832228 IErMin= 9 ErrMin= 3.20D-07 - ErrMax= 3.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-11 BMatP= 1.42D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.168D-02 0.847D-03-0.126D-01 0.563D-02 0.442D-01 0.222D-02 - Coeff-Com: -0.948D-01-0.248D-01 0.108D+01 - Coeff: 0.168D-02 0.847D-03-0.126D-01 0.563D-02 0.442D-01 0.222D-02 - Coeff: -0.948D-01-0.248D-01 0.108D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.94D-08 MaxDP=5.20D-06 DE=-7.70D-09 OVMax= 3.35D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712005832321 Delta-E= -0.000000000093 Rises=F Damp=F - DIIS: error= 1.48D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712005832321 IErMin=10 ErrMin= 1.48D-07 - ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 5.49D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.963D-03 0.597D-03 0.206D-01-0.699D-01 0.307D-01 0.846D-01 - Coeff-Com: -0.463D-01-0.171D+00 0.311D+00 0.841D+00 - Coeff: -0.963D-03 0.597D-03 0.206D-01-0.699D-01 0.307D-01 0.846D-01 - Coeff: -0.463D-01-0.171D+00 0.311D+00 0.841D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.81D-08 MaxDP=7.29D-07 DE=-9.30D-11 OVMax= 5.10D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712005832327 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 4.53D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712005832327 IErMin=11 ErrMin= 4.53D-08 - ErrMax= 4.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 1.26D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.397D-03 0.849D-04 0.604D-02-0.160D-01 0.651D-03 0.193D-01 - Coeff-Com: 0.221D-02-0.401D-01-0.545D-01 0.212D+00 0.871D+00 - Coeff: -0.397D-03 0.849D-04 0.604D-02-0.160D-01 0.651D-03 0.193D-01 - Coeff: 0.221D-02-0.401D-01-0.545D-01 0.212D+00 0.871D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.31D-09 MaxDP=1.44D-07 DE=-5.46D-12 OVMax= 6.98D-07 - - SCF Done: E(UM062X) = -230.712005832 A.U. after 14 cycles - NFock= 14 Conv=0.43D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294990773913D+02 PE=-7.845993120818D+02 EE= 2.026571962924D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:21:05 2019, MaxMem= 671088640 cpu: 552.4 elap: 38.1 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.31D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709798 working-precision words and 3266 shell-pairs - IPart= 0 NShTot= 3266 NBatch= 61 AvBLen= 53.5 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - PRISM was handed 33461449 working-precision words and 3388 shell-pairs - IPart= 6 NShTot= 173 NBatch= 31 AvBLen= 5.6 - IPart= 1 NShTot= 201 NBatch= 56 AvBLen= 3.6 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 4 NShTot= 181 NBatch= 38 AvBLen= 4.8 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 0 NShTot= 206 NBatch= 60 AvBLen= 3.4 - IPart= 7 NShTot= 170 NBatch= 28 AvBLen= 6.1 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 15 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 5 NShTot= 177 NBatch= 34 AvBLen= 5.2 - IPart= 10 NShTot= 165 NBatch= 26 AvBLen= 6.3 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 2 NShTot= 194 NBatch= 50 AvBLen= 3.9 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475364 working-precision words and 3149 shell-pairs - PRISM was handed 33475364 working-precision words and 3149 shell-pairs - PRISM was handed 33475364 working-precision words and 3149 shell-pairs - PRISM was handed 33475364 working-precision words and 3149 shell-pairs - PRISM was handed 33475364 working-precision words and 3149 shell-pairs - PRISM was handed 33475364 working-precision words and 3149 shell-pairs - PRISM was handed 33475364 working-precision words and 3149 shell-pairs - PRISM was handed 33475364 working-precision words and 3149 shell-pairs - PRISM was handed 33475364 working-precision words and 3149 shell-pairs - PRISM was handed 33475364 working-precision words and 3149 shell-pairs - PRISM was handed 33475364 working-precision words and 3149 shell-pairs - PRISM was handed 33475364 working-precision words and 3149 shell-pairs - PRISM was handed 33475364 working-precision words and 3149 shell-pairs - PRISM was handed 33475364 working-precision words and 3149 shell-pairs - PRISM was handed 33475364 working-precision words and 3149 shell-pairs - PRISM was handed 33475364 working-precision words and 3149 shell-pairs - PRISM was handed 33475364 working-precision words and 3149 shell-pairs - PRISM was handed 33475364 working-precision words and 3149 shell-pairs - PRISM was handed 33475364 working-precision words and 3149 shell-pairs - PRISM was handed 33475364 working-precision words and 3149 shell-pairs - IPart= 8 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 1 NShTot= 2035 NBatch= 185 AvBLen= 11.0 - IPart= 5 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 0 NShTot= 2112 NBatch= 192 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 4 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 14 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 18 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 3 NShTot= 1925 NBatch= 175 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.302875617715D-01 Y= -1.672749462984D-01 Z= 5.604953070504D-01 - I= 1 X= -7.010690128221D-01 Y= -8.043407719963D+00 Z= 5.337420049928D+00 - I= 2 X= -2.545467937726D+00 Y= 8.172231964921D+00 Z= -7.845473518650D+00 - I= 3 X= 2.596165448557D+00 Y= 2.289981286243D+00 Z= 9.375846481494D-01 - I= 4 X= 2.649955630139D+00 Y= -2.265728399232D+00 Z= -7.288995899889D-01 - I= 5 X= 2.610746798908D+00 Y= 1.077720444453D+00 Z= 1.194685538887D+00 - I= 6 X= -1.534608978716D+00 Y= 7.718874913776D-01 Z= 2.174664061999D+00 - I= 7 X= -3.455940097502D-01 Y= 2.158724887616D+00 Z= -1.919796758651D+00 - I= 8 X= 1.001081045786D+00 Y= -2.095539555563D+00 Z= 1.846824033086D+00 - I= 9 X= 1.967469262416D+00 Y= -6.335669025903D-01 Z= -2.158730235594D+00 - I= 10 X= -3.601270132153D+00 Y= -9.352943001041D-02 Z= 2.331448760047D+00 - I= 11 X= -2.097408114637D+00 Y= -1.338774067253D+00 Z= -1.169726989214D+00 - Leave Link 701 at Thu May 23 14:21:05 2019, MaxMem= 671088640 cpu: 5.9 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:21:06 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732236 working-precision words and 3270 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5348085 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471363 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471363 working-precision words and 3270 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471363 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471363 working-precision words and 3270 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471363 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471363 working-precision words and 3270 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471363 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471363 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471363 working-precision words and 3270 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471363 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471363 working-precision words and 3270 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471363 working-precision words and 3270 shell-pairs - PrismC was handed 33471363 working-precision words and 3270 shell-pairs - PrismC was handed 33471363 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471363 working-precision words and 3270 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471363 working-precision words and 3270 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471363 working-precision words and 3270 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471363 working-precision words and 3270 shell-pairs - PrismC was handed 33471363 working-precision words and 3270 shell-pairs - PrismC was handed 33471363 working-precision words and 3270 shell-pairs - IPart= 8 NShTot= 170224 NShNF= 170224 NShFF= 0 MinMC= 7 - NShCPU= 170224 NBCPU= 4146 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 182170 NShNF= 182170 NShFF= 0 MinMC= 7 - NShCPU= 182170 NBCPU= 4763 AvBCPU= 38.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 219804 NShNF= 219804 NShFF= 0 MinMC= 7 - NShCPU= 219804 NBCPU= 5201 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 253230 NShNF= 253230 NShFF= 0 MinMC= 7 - NShCPU= 253230 NBCPU= 5435 AvBCPU= 46.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 222572 NShNF= 222572 NShFF= 0 MinMC= 7 - NShCPU= 222572 NBCPU= 4632 AvBCPU= 48.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 321876 NShNF= 321876 NShFF= 0 MinMC= 7 - NShCPU= 321876 NBCPU= 7319 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 336354 NShNF= 336354 NShFF= 0 MinMC= 7 - NShCPU= 336354 NBCPU= 7455 AvBCPU= 45.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 200102 NShNF= 200102 NShFF= 0 MinMC= 7 - NShCPU= 200102 NBCPU= 4367 AvBCPU= 45.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 199693 NShNF= 199693 NShFF= 0 MinMC= 7 - NShCPU= 199693 NBCPU= 4529 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 184188 NShNF= 184188 NShFF= 0 MinMC= 7 - NShCPU= 184188 NBCPU= 4242 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 217412 NShNF= 217412 NShFF= 0 MinMC= 7 - NShCPU= 217412 NBCPU= 5510 AvBCPU= 39.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 199741 NShNF= 199741 NShFF= 0 MinMC= 7 - NShCPU= 199741 NBCPU= 4405 AvBCPU= 45.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 220850 NShNF= 220850 NShFF= 0 MinMC= 7 - NShCPU= 220850 NBCPU= 5073 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 116602 NShNF= 116602 NShFF= 0 MinMC= 7 - NShCPU= 116602 NBCPU= 3130 AvBCPU= 37.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 322729 NShNF= 322729 NShFF= 0 MinMC= 7 - NShCPU= 322729 NBCPU= 7162 AvBCPU= 45.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 198996 NShNF= 198996 NShFF= 0 MinMC= 7 - NShCPU= 198996 NBCPU= 4996 AvBCPU= 39.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 178756 NShNF= 178756 NShFF= 0 MinMC= 7 - NShCPU= 178756 NBCPU= 4905 AvBCPU= 36.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 203672 NShNF= 203672 NShFF= 0 MinMC= 7 - NShCPU= 203672 NBCPU= 5362 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 224871 NShNF= 224871 NShFF= 0 MinMC= 7 - NShCPU= 224871 NBCPU= 4946 AvBCPU= 45.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 107587 NShNF= 107587 NShFF= 0 MinMC= 7 - NShCPU= 107587 NBCPU= 3071 AvBCPU= 35.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5753857 LenVP= 33471364 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 9 11387 of 13744 points in 15 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11597 of 13772 points in 13 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11814 of 13788 points in 13 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 9766 of 10430 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10221 of 11006 points in 10 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11986 of 13282 points in 12 batches and 99 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10838 of 12262 points in 11 batches and 40 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 15486 of 16274 points in 13 batches and 80 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 6149 of 6890 points in 7 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 17130 of 18606 points in 17 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10601 of 11744 points in 11 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10269 of 10738 points in 8 batches and 35 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11851 of 13302 points in 14 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9354 of 9840 points in 9 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10290 of 10838 points in 10 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11831 of 12938 points in 12 batches and 88 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10574 of 11498 points in 10 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 15391 of 16056 points in 15 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 7120 of 7712 points in 8 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11496 of 12334 points in 11 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.302875617715D-01 Y= -1.672749462984D-01 Z= 5.604953070504D-01 - I= 1 X= 7.302072863226D-04 Y= -1.717346123176D-04 Z= -3.980299982693D-04 - I= 2 X= -6.086744617400D-04 Y= -8.989661069414D-05 Z= 4.741082790867D-04 - I= 3 X= -9.772165737054D-05 Y= 4.639625191638D-05 Z= 2.646520649296D-06 - I= 4 X= -9.123271234257D-05 Y= -2.277160566408D-04 Z= 1.880752044906D-04 - I= 5 X= -7.347729342566D-05 Y= -1.114799597728D-04 Z= 2.356942963218D-04 - I= 6 X= -5.387923927391D-05 Y= 8.322405989636D-05 Z= -3.353354033138D-04 - I= 7 X= 3.609619655606D-04 Y= 8.558320687513D-05 Z= -8.690780432397D-05 - I= 8 X= 3.209358466754D-04 Y= -1.086172679621D-05 Z= -1.181865668565D-04 - I= 9 X= -1.737007147549D-04 Y= 4.860264730877D-05 Z= -1.656833662298D-04 - I= 10 X= -1.725673457518D-04 Y= 2.372264236144D-04 Z= -2.091888804907D-04 - I= 11 X= -1.408516739247D-04 Y= 1.106563765969D-04 Z= 4.128077189973D-04 - Leave Link 703 at Thu May 23 14:21:10 2019, MaxMem= 671088640 cpu: 86.6 elap: 4.4 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.30287562D-01-1.67274946D-01 5.60495307D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000730207 -0.000171735 -0.000398030 - 2 8 -0.000608674 -0.000089897 0.000474108 - 3 6 -0.000097722 0.000046396 0.000002647 - 4 6 -0.000091233 -0.000227716 0.000188075 - 5 1 -0.000073477 -0.000111480 0.000235694 - 6 1 -0.000053879 0.000083224 -0.000335335 - 7 1 0.000360962 0.000085583 -0.000086908 - 8 1 0.000320936 -0.000010862 -0.000118187 - 9 1 -0.000173701 0.000048603 -0.000165683 - 10 1 -0.000172567 0.000237226 -0.000209189 - 11 1 -0.000140852 0.000110656 0.000412808 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000730207 RMS 0.000262963 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000614769 -0.000144999 -0.000567589 - 2 8 -0.000549353 0.000380261 0.000396179 - 3 6 -0.000083059 -0.000034140 0.000060372 - 4 6 -0.000117978 0.000284995 -0.000020228 - 5 1 -0.000067776 0.000246447 0.000089715 - 6 1 -0.000073978 -0.000311198 -0.000141289 - 7 1 0.000357363 -0.000099522 -0.000086938 - 8 1 0.000292335 -0.000062846 -0.000166363 - 9 1 -0.000176638 -0.000167572 -0.000026527 - 10 1 -0.000136807 -0.000323204 0.000081478 - 11 1 -0.000058878 0.000231777 0.000381191 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000614769 RMS 0.000262963 - Final forces over variables, Energy=-2.30712006D+02: - 9.39643516D-05-3.50237621D-05 3.27961791D-05-1.64785777D-04 - -6.68059585D-05 3.49748955D-04 9.15499891D-05-9.98070482D-05 - 2.28687487D-05-6.66020116D-04 6.77145721D-04-1.00989679D-03 - 3.48216117D-04 3.54784109D-04-3.40087095D-04-5.68017872D-05 - 5.75938668D-05-1.11257409D-04 9.54865654D-05 3.20697153D-04 - 5.42457973D-04-1.96237226D-03-1.07837513D-04 5.96883973D-04 - 6.83645646D-04-1.64569646D-03 1.47558866D-04-2.18102749D-04 - -1.06363938D-04 4.44803004D-04 5.70682420D-06 9.25373173D-05 - 3.62484964D-04-7.66112153D-05 1.02192777D-05 5.04924322D-04 - 6.58281429D-05 1.52658636D-04 3.14216384D-04-1.19795486D-04 - 4.11366444D-04 - Leave Link 716 at Thu May 23 14:21:10 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000860591 RMS 0.000260591 - Search for a saddle point. - Step number 52 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 51 52 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00010 0.00040 0.00156 0.00235 0.00516 - Eigenvalues --- 0.01463 0.02845 0.03659 0.04518 0.04559 - Eigenvalues --- 0.04715 0.09053 0.11527 0.11916 0.13121 - Eigenvalues --- 0.14017 0.16179 0.17380 0.29854 0.33729 - Eigenvalues --- 0.33922 0.34300 0.34904 0.35159 0.36645 - Eigenvalues --- 0.48723 0.52882 - Eigenvectors required to have negative eigenvalues: - D3 D1 D13 D14 D15 - 1 -0.70670 -0.55906 0.18950 0.18822 0.18480 - D2 A3 A2 A16 D8 - 1 -0.16867 0.13128 -0.09665 0.07846 0.05027 - RFO step: Lambda0=1.657265147D-04 Lambda=-1.89822629D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.11130449 RMS(Int)= 0.07504926 - Iteration 2 RMS(Cart)= 0.04179275 RMS(Int)= 0.02627886 - Iteration 3 RMS(Cart)= 0.02049885 RMS(Int)= 0.00122537 - Iteration 4 RMS(Cart)= 0.00072706 RMS(Int)= 0.00104045 - Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00104045 - ITry= 1 IFail=0 DXMaxC= 2.96D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47315 0.00042 0.00000 -0.00040 -0.00040 2.47274 - R2 1.83759 -0.00008 0.00000 0.00001 0.00001 1.83760 - R3 4.87293 0.00001 0.00000 0.10653 0.10653 4.97946 - R4 2.87900 -0.00004 0.00000 0.00045 0.00045 2.87945 - R5 2.05987 0.00000 0.00000 -0.00018 -0.00018 2.05969 - R6 2.05885 0.00019 0.00000 -0.00041 -0.00041 2.05844 - R7 2.05876 -0.00004 0.00000 0.00102 0.00102 2.05978 - R8 2.05973 -0.00001 0.00000 -0.00095 -0.00095 2.05878 - R9 2.05958 -0.00001 0.00000 -0.00013 -0.00013 2.05946 - R10 2.05717 -0.00005 0.00000 -0.00103 -0.00103 2.05615 - A1 1.84267 0.00076 0.00000 0.00462 0.00056 1.84322 - A2 1.43782 -0.00086 0.00000 0.00521 0.00118 1.43899 - A3 2.99774 0.00010 0.00000 -0.02329 -0.02660 2.97114 - A4 1.94449 0.00007 0.00000 0.00328 0.00328 1.94777 - A5 1.93768 -0.00007 0.00000 -0.00106 -0.00107 1.93661 - A6 1.93813 -0.00004 0.00000 -0.00021 -0.00021 1.93793 - A7 1.88226 0.00000 0.00000 0.00048 0.00048 1.88274 - A8 1.88431 0.00003 0.00000 -0.00294 -0.00294 1.88137 - A9 1.87419 0.00001 0.00000 0.00032 0.00032 1.87451 - A10 1.94328 -0.00012 0.00000 0.00407 0.00407 1.94736 - A11 1.94033 0.00022 0.00000 -0.00021 -0.00023 1.94010 - A12 1.93225 -0.00029 0.00000 -0.01026 -0.01027 1.92198 - A13 1.87832 0.00001 0.00000 0.00267 0.00266 1.88098 - A14 1.88392 0.00013 0.00000 0.00397 0.00398 1.88791 - A15 1.88326 0.00006 0.00000 0.00012 0.00010 1.88335 - A16 2.24098 -0.00072 0.00000 -0.13224 -0.13224 2.10874 - D1 -2.87384 0.00002 0.00000 0.34381 0.34395 -2.52989 - D2 1.64041 0.00001 0.00000 0.28638 0.28692 1.92733 - D3 -1.24114 0.00001 0.00000 0.61929 0.61876 -0.62238 - D4 0.97659 0.00024 0.00000 0.01827 0.01827 0.99487 - D5 -1.11764 0.00016 0.00000 0.01229 0.01230 -1.10534 - D6 3.07247 0.00014 0.00000 0.01910 0.01909 3.09156 - D7 -1.12163 0.00024 0.00000 0.01617 0.01617 -1.10546 - D8 3.06732 0.00016 0.00000 0.01019 0.01020 3.07752 - D9 0.97424 0.00014 0.00000 0.01700 0.01699 0.99123 - D10 3.07773 0.00030 0.00000 0.01661 0.01661 3.09435 - D11 0.98350 0.00022 0.00000 0.01063 0.01064 0.99414 - D12 -1.10958 0.00019 0.00000 0.01744 0.01743 -1.09215 - D13 -0.66157 0.00032 0.00000 -0.18867 -0.18866 -0.85023 - D14 1.46944 0.00008 0.00000 -0.18742 -0.18743 1.28202 - D15 -2.78851 0.00020 0.00000 -0.18218 -0.18218 -2.97069 - Item Value Threshold Converged? - Maximum Force 0.000861 0.000450 NO - RMS Force 0.000261 0.000300 YES - Maximum Displacement 0.295560 0.001800 NO - RMS Displacement 0.120259 0.001200 NO - Predicted change in Energy= 3.399826D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:21:10 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.471469 -0.519105 -0.424534 - 2 8 0 1.463475 0.788252 -0.479097 - 3 6 0 -1.874778 0.164835 -0.350128 - 4 6 0 -1.518201 -0.380444 1.027300 - 5 1 0 -2.879358 -0.131893 -0.651367 - 6 1 0 -1.178474 -0.198098 -1.105093 - 7 1 0 -1.831156 1.253875 -0.363104 - 8 1 0 -1.605000 -1.465844 1.063270 - 9 1 0 -2.173074 0.031265 1.794986 - 10 1 0 2.113171 -0.805123 -1.096851 - 11 1 0 -0.494695 -0.113294 1.282163 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308519 0.000000 - 3 C 3.416238 3.398414 0.000000 - 4 C 3.326435 3.539134 1.523739 0.000000 - 5 H 4.373910 4.442583 1.089942 2.175419 0.000000 - 6 H 2.754706 2.888711 1.089281 2.166970 1.761607 - 7 H 3.748942 3.329392 1.089991 2.168447 1.761300 - 8 H 3.546059 4.107966 2.174761 1.089459 2.518610 - 9 H 4.302542 4.355338 2.169870 1.089819 2.551490 - 10 H 0.972418 1.828269 4.171588 4.228383 5.057375 - 11 H 2.635014 2.783748 2.155541 1.088066 3.070098 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756351 0.000000 - 8 H 2.547725 3.079377 0.000000 - 9 H 3.074458 2.503804 1.760526 0.000000 - 10 H 3.347159 4.509498 4.350571 5.237763 0.000000 - 11 H 2.484700 2.522337 1.763543 1.760920 3.597124 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.71D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.620905 -0.431523 0.410546 - 2 8 0 -1.698397 0.451392 -0.552096 - 3 6 0 1.590249 0.724542 0.259944 - 4 6 0 1.628849 -0.713988 -0.240979 - 5 1 0 2.498697 0.984775 0.803061 - 6 1 0 0.744556 0.881876 0.928212 - 7 1 0 1.485496 1.424735 -0.568812 - 8 1 0 1.780966 -1.418686 0.575833 - 9 1 0 2.435161 -0.858760 -0.959733 - 10 1 0 -2.396912 -0.272464 0.974560 - 11 1 0 0.691864 -0.963753 -0.734501 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.6718616 2.6938092 2.5213086 - Leave Link 202 at Thu May 23 14:21:10 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.5201422082 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:21:10 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.19D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:21:10 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:21:11 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999894 0.013989 -0.002458 -0.003309 Ang= 1.67 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652652278309 - Leave Link 401 at Thu May 23 14:21:11 2019, MaxMem= 671088640 cpu: 16.1 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.692701492998 - DIIS: error= 8.36D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.692701492998 IErMin= 1 ErrMin= 8.36D-03 - ErrMax= 8.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-02 BMatP= 5.09D-02 - IDIUse=3 WtCom= 9.16D-01 WtEn= 8.36D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.011 Goal= None Shift= 0.000 - Gap= 0.986 Goal= None Shift= 0.000 - GapD= 0.986 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.54D-04 MaxDP=8.93D-03 OVMax= 4.24D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.710463515195 Delta-E= -0.017762022197 Rises=F Damp=F - DIIS: error= 1.76D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.710463515195 IErMin= 2 ErrMin= 1.76D-03 - ErrMax= 1.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-03 BMatP= 5.09D-02 - IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02 - Coeff-Com: -0.147D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.144D+00 0.114D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.38D-04 MaxDP=3.25D-03 DE=-1.78D-02 OVMax= 1.87D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711677899787 Delta-E= -0.001214384592 Rises=F Damp=F - DIIS: error= 9.14D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711677899787 IErMin= 3 ErrMin= 9.14D-04 - ErrMax= 9.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-04 BMatP= 1.87D-03 - IDIUse=3 WtCom= 9.91D-01 WtEn= 9.14D-03 - Coeff-Com: -0.543D-01 0.301D+00 0.753D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.538D-01 0.299D+00 0.755D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.03D-05 MaxDP=1.76D-03 DE=-1.21D-03 OVMax= 6.16D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711767090430 Delta-E= -0.000089190644 Rises=F Damp=F - DIIS: error= 6.66D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711767090430 IErMin= 4 ErrMin= 6.66D-04 - ErrMax= 6.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-04 BMatP= 3.84D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.66D-03 - Coeff-Com: 0.114D-01-0.169D+00 0.483D+00 0.674D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.113D-01-0.167D+00 0.480D+00 0.676D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.79D-05 MaxDP=1.10D-03 DE=-8.92D-05 OVMax= 4.83D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711841325568 Delta-E= -0.000074235138 Rises=F Damp=F - DIIS: error= 2.60D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711841325568 IErMin= 5 ErrMin= 2.60D-04 - ErrMax= 2.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 2.64D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 - Coeff-Com: 0.781D-02-0.670D-01 0.297D-01 0.163D+00 0.867D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.779D-02-0.668D-01 0.296D-01 0.162D+00 0.867D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.51D-05 MaxDP=7.52D-04 DE=-7.42D-05 OVMax= 4.42D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711859370812 Delta-E= -0.000018045243 Rises=F Damp=F - DIIS: error= 2.18D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711859370812 IErMin= 6 ErrMin= 2.18D-04 - ErrMax= 2.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-06 BMatP= 1.65D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 - Coeff-Com: -0.268D-02 0.464D-01-0.148D+00-0.196D+00 0.975D-01 0.120D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.267D-02 0.463D-01-0.147D+00-0.196D+00 0.973D-01 0.120D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.87D-05 MaxDP=1.05D-03 DE=-1.80D-05 OVMax= 6.20D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711875847201 Delta-E= -0.000016476390 Rises=F Damp=F - DIIS: error= 1.66D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711875847201 IErMin= 7 ErrMin= 1.66D-04 - ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-06 BMatP= 6.58D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 - Coeff-Com: -0.254D-02 0.235D-01-0.187D-01-0.616D-01-0.226D+00 0.751D-01 - Coeff-Com: 0.121D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.253D-02 0.235D-01-0.187D-01-0.615D-01-0.226D+00 0.750D-01 - Coeff: 0.121D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.63D-05 MaxDP=9.02D-04 DE=-1.65D-05 OVMax= 5.71D-03 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711886827771 Delta-E= -0.000010980569 Rises=F Damp=F - DIIS: error= 1.27D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711886827771 IErMin= 8 ErrMin= 1.27D-04 - ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 3.15D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 - Coeff-Com: 0.434D-02-0.591D-01 0.138D+00 0.219D+00 0.172D+00-0.108D+01 - Coeff-Com: -0.131D+01 0.292D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.433D-02-0.591D-01 0.138D+00 0.219D+00 0.172D+00-0.107D+01 - Coeff: -0.131D+01 0.291D+01 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.56D-05 MaxDP=2.01D-03 DE=-1.10D-05 OVMax= 1.26D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711902314495 Delta-E= -0.000015486724 Rises=F Damp=F - DIIS: error= 5.29D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711902314495 IErMin= 9 ErrMin= 5.29D-05 - ErrMax= 5.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-07 BMatP= 1.91D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.315D-04 0.340D-02-0.239D-01-0.212D-01 0.623D-01 0.191D+00 - Coeff-Com: -0.213D+00-0.730D+00 0.173D+01 - Coeff: 0.315D-04 0.340D-02-0.239D-01-0.212D-01 0.623D-01 0.191D+00 - Coeff: -0.213D+00-0.730D+00 0.173D+01 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.37D-05 MaxDP=1.34D-03 DE=-1.55D-05 OVMax= 8.35D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.711906254020 Delta-E= -0.000003939525 Rises=F Damp=F - DIIS: error= 1.44D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711906254020 IErMin=10 ErrMin= 1.44D-05 - ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 4.65D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.784D-03 0.122D-01-0.357D-01-0.481D-01-0.532D-02 0.281D+00 - Coeff-Com: 0.152D+00-0.874D+00 0.781D+00 0.737D+00 - Coeff: -0.784D-03 0.122D-01-0.357D-01-0.481D-01-0.532D-02 0.281D+00 - Coeff: 0.152D+00-0.874D+00 0.781D+00 0.737D+00 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.12D-06 MaxDP=2.88D-04 DE=-3.94D-06 OVMax= 1.80D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 11 Pass 1 IDiag 1: - E= -230.711936466557 Delta-E= -0.000030212537 Rises=F Damp=F - DIIS: error= 2.50D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711936466557 IErMin= 1 ErrMin= 2.50D-05 - ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-07 BMatP= 8.79D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.12D-06 MaxDP=2.88D-04 DE=-3.02D-05 OVMax= 1.05D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711936639388 Delta-E= -0.000000172832 Rises=F Damp=F - DIIS: error= 7.25D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711936639388 IErMin= 2 ErrMin= 7.25D-06 - ErrMax= 7.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 8.79D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.385D-01 0.104D+01 - Coeff: -0.385D-01 0.104D+01 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.47D-07 MaxDP=1.38D-05 DE=-1.73D-07 OVMax= 4.06D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711936644323 Delta-E= -0.000000004934 Rises=F Damp=F - DIIS: error= 4.38D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711936644323 IErMin= 3 ErrMin= 4.38D-06 - ErrMax= 4.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 2.29D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.343D-01 0.466D+00 0.568D+00 - Coeff: -0.343D-01 0.466D+00 0.568D+00 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.78D-07 MaxDP=8.81D-06 DE=-4.93D-09 OVMax= 2.38D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711936647023 Delta-E= -0.000000002700 Rises=F Damp=F - DIIS: error= 1.82D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711936647023 IErMin= 4 ErrMin= 1.82D-06 - ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 1.46D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.909D-02 0.701D-01 0.222D+00 0.717D+00 - Coeff: -0.909D-02 0.701D-01 0.222D+00 0.717D+00 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.49D-08 MaxDP=3.95D-06 DE=-2.70D-09 OVMax= 2.34D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711936647682 Delta-E= -0.000000000659 Rises=F Damp=F - DIIS: error= 1.17D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711936647682 IErMin= 5 ErrMin= 1.17D-06 - ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-10 BMatP= 1.61D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.472D-02-0.994D-01-0.456D-01 0.410D+00 0.730D+00 - Coeff: 0.472D-02-0.994D-01-0.456D-01 0.410D+00 0.730D+00 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.58D-08 MaxDP=4.45D-06 DE=-6.59D-10 OVMax= 2.67D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711936648209 Delta-E= -0.000000000527 Rises=F Damp=F - DIIS: error= 1.09D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711936648209 IErMin= 6 ErrMin= 1.09D-06 - ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 6.81D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.384D-03 0.261D-01-0.198D-01-0.267D+00-0.330D+00 0.159D+01 - Coeff: -0.384D-03 0.261D-01-0.198D-01-0.267D+00-0.330D+00 0.159D+01 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.20D-07 MaxDP=6.67D-06 DE=-5.27D-10 OVMax= 4.19D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711936648771 Delta-E= -0.000000000563 Rises=F Damp=F - DIIS: error= 9.01D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711936648771 IErMin= 7 ErrMin= 9.01D-07 - ErrMax= 9.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-11 BMatP= 1.52D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.224D-02 0.448D-01 0.244D-01-0.177D+00-0.314D+00-0.339D+00 - Coeff-Com: 0.176D+01 - Coeff: -0.224D-02 0.448D-01 0.244D-01-0.177D+00-0.314D+00-0.339D+00 - Coeff: 0.176D+01 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.61D-07 MaxDP=9.09D-06 DE=-5.63D-10 OVMax= 5.66D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711936649323 Delta-E= -0.000000000552 Rises=F Damp=F - DIIS: error= 6.12D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711936649323 IErMin= 8 ErrMin= 6.12D-07 - ErrMax= 6.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 9.34D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.216D-03-0.134D-01 0.184D-01 0.179D+00 0.227D+00-0.128D+01 - Coeff-Com: 0.219D+00 0.165D+01 - Coeff: -0.216D-03-0.134D-01 0.184D-01 0.179D+00 0.227D+00-0.128D+01 - Coeff: 0.219D+00 0.165D+01 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.80D-07 MaxDP=1.02D-05 DE=-5.52D-10 OVMax= 6.35D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711936649664 Delta-E= -0.000000000341 Rises=F Damp=F - DIIS: error= 2.59D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711936649664 IErMin= 9 ErrMin= 2.59D-07 - ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 4.58D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.101D-02-0.254D-01-0.543D-02 0.139D+00 0.213D+00-0.238D+00 - Coeff-Com: -0.732D+00 0.498D+00 0.115D+01 - Coeff: 0.101D-02-0.254D-01-0.543D-02 0.139D+00 0.213D+00-0.238D+00 - Coeff: -0.732D+00 0.498D+00 0.115D+01 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.60D-08 MaxDP=5.58D-06 DE=-3.41D-10 OVMax= 3.38D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711936649727 Delta-E= -0.000000000064 Rises=F Damp=F - DIIS: error= 6.98D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711936649727 IErMin=10 ErrMin= 6.98D-08 - ErrMax= 6.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-12 BMatP= 1.18D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.104D-03 0.109D-02-0.274D-02-0.305D-01-0.379D-01 0.227D+00 - Coeff-Com: -0.394D-01-0.305D+00 0.384D-01 0.115D+01 - Coeff: 0.104D-03 0.109D-02-0.274D-02-0.305D-01-0.379D-01 0.227D+00 - Coeff: -0.394D-01-0.305D+00 0.384D-01 0.115D+01 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.89D-08 MaxDP=1.10D-06 DE=-6.37D-11 OVMax= 6.53D-06 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711936649731 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 1.64D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711936649731 IErMin=11 ErrMin= 1.64D-08 - ErrMax= 1.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 1.07D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.819D-04 0.253D-02 0.474D-03-0.177D-01-0.225D-01 0.415D-01 - Coeff-Com: 0.687D-01-0.757D-01-0.105D+00 0.750D-01 0.103D+01 - Coeff: -0.819D-04 0.253D-02 0.474D-03-0.177D-01-0.225D-01 0.415D-01 - Coeff: 0.687D-01-0.757D-01-0.105D+00 0.750D-01 0.103D+01 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.97D-09 MaxDP=1.67D-07 DE=-4.09D-12 OVMax= 9.59D-07 - - SCF Done: E(UM062X) = -230.711936650 A.U. after 21 cycles - NFock= 21 Conv=0.30D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295003246498D+02 PE=-7.841616982343D+02 EE= 2.024292947266D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:21:57 2019, MaxMem= 671088640 cpu: 596.3 elap: 45.9 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 2.97D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670710014 working-precision words and 3269 shell-pairs - IPart= 0 NShTot= 3269 NBatch= 61 AvBLen= 53.6 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461499 working-precision words and 3387 shell-pairs - PRISM was handed 33461499 working-precision words and 3387 shell-pairs - PRISM was handed 33461499 working-precision words and 3387 shell-pairs - PRISM was handed 33461499 working-precision words and 3387 shell-pairs - PRISM was handed 33461499 working-precision words and 3387 shell-pairs - PRISM was handed 33461499 working-precision words and 3387 shell-pairs - PRISM was handed 33461499 working-precision words and 3387 shell-pairs - PRISM was handed 33461499 working-precision words and 3387 shell-pairs - PRISM was handed 33461499 working-precision words and 3387 shell-pairs - PRISM was handed 33461499 working-precision words and 3387 shell-pairs - PRISM was handed 33461499 working-precision words and 3387 shell-pairs - PRISM was handed 33461499 working-precision words and 3387 shell-pairs - PRISM was handed 33461499 working-precision words and 3387 shell-pairs - PRISM was handed 33461499 working-precision words and 3387 shell-pairs - PRISM was handed 33461499 working-precision words and 3387 shell-pairs - PRISM was handed 33461499 working-precision words and 3387 shell-pairs - PRISM was handed 33461499 working-precision words and 3387 shell-pairs - PRISM was handed 33461499 working-precision words and 3387 shell-pairs - PRISM was handed 33461499 working-precision words and 3387 shell-pairs - PRISM was handed 33461499 working-precision words and 3387 shell-pairs - IPart= 1 NShTot= 202 NBatch= 56 AvBLen= 3.6 - IPart= 11 NShTot= 162 NBatch= 26 AvBLen= 6.2 - IPart= 17 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 0 NShTot= 208 NBatch= 61 AvBLen= 3.4 - IPart= 10 NShTot= 164 NBatch= 26 AvBLen= 6.3 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 4 NShTot= 181 NBatch= 37 AvBLen= 4.9 - IPart= 5 NShTot= 178 NBatch= 35 AvBLen= 5.1 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 6 NShTot= 173 NBatch= 31 AvBLen= 5.6 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 13 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 18 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 3 NShTot= 191 NBatch= 47 AvBLen= 4.1 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475536 working-precision words and 3140 shell-pairs - PRISM was handed 33475536 working-precision words and 3140 shell-pairs - PRISM was handed 33475536 working-precision words and 3140 shell-pairs - PRISM was handed 33475536 working-precision words and 3140 shell-pairs - PRISM was handed 33475536 working-precision words and 3140 shell-pairs - PRISM was handed 33475536 working-precision words and 3140 shell-pairs - PRISM was handed 33475536 working-precision words and 3140 shell-pairs - PRISM was handed 33475536 working-precision words and 3140 shell-pairs - PRISM was handed 33475536 working-precision words and 3140 shell-pairs - PRISM was handed 33475536 working-precision words and 3140 shell-pairs - PRISM was handed 33475536 working-precision words and 3140 shell-pairs - PRISM was handed 33475536 working-precision words and 3140 shell-pairs - PRISM was handed 33475536 working-precision words and 3140 shell-pairs - PRISM was handed 33475536 working-precision words and 3140 shell-pairs - PRISM was handed 33475536 working-precision words and 3140 shell-pairs - PRISM was handed 33475536 working-precision words and 3140 shell-pairs - PRISM was handed 33475536 working-precision words and 3140 shell-pairs - PRISM was handed 33475536 working-precision words and 3140 shell-pairs - PRISM was handed 33475536 working-precision words and 3140 shell-pairs - PRISM was handed 33475536 working-precision words and 3140 shell-pairs - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 5 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 16 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 15 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 13 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 9 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 4 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 3 NShTot= 1925 NBatch= 175 AvBLen= 11.0 - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 14 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 10 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 0 NShTot= 2101 NBatch= 191 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -6.396298113870D-01 Y= -1.309689691075D-01 Z= 6.504259586401D-01 - I= 1 X= 7.375579253057D-02 Y= -7.593056360022D+00 Z= 5.675553437394D+00 - I= 2 X= -3.574241823567D+00 Y= 7.438251565730D+00 Z= -8.498254223880D+00 - I= 3 X= 2.563047644055D+00 Y= 2.298171473659D+00 Z= 8.926881735151D-01 - I= 4 X= 2.658228270295D+00 Y= -2.282647781019D+00 Z= -7.340438890451D-01 - I= 5 X= 2.470248274275D+00 Y= 9.896656689187D-01 Z= 1.462567800666D+00 - I= 6 X= -1.715869220031D+00 Y= 9.010267164942D-01 Z= 1.937590265396D+00 - I= 7 X= -3.858687756252D-02 Y= 2.166136037199D+00 Z= -1.974622007306D+00 - I= 8 X= 6.422627156890D-01 Y= -2.151178594035D+00 Z= 1.932621822631D+00 - I= 9 X= 2.196817097257D+00 Y= -7.096587931147D-01 Z= -1.917094473063D+00 - I= 10 X= -3.287486305545D+00 Y= 9.405101691679D-02 Z= 2.730352870475D+00 - I= 11 X= -1.988175567396D+00 Y= -1.150760950728D+00 Z= -1.507359776783D+00 - Leave Link 701 at Thu May 23 14:21:58 2019, MaxMem= 671088640 cpu: 5.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:21:58 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732407 working-precision words and 3273 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5357901 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471486 working-precision words and 3273 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471486 working-precision words and 3273 shell-pairs - PrismC was handed 33471486 working-precision words and 3273 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471486 working-precision words and 3273 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471486 working-precision words and 3273 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471486 working-precision words and 3273 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471486 working-precision words and 3273 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471486 working-precision words and 3273 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471486 working-precision words and 3273 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471486 working-precision words and 3273 shell-pairs - PrismC was handed 33471486 working-precision words and 3273 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471486 working-precision words and 3273 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471486 working-precision words and 3273 shell-pairs - PrismC was handed 33471486 working-precision words and 3273 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471486 working-precision words and 3273 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471486 working-precision words and 3273 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471486 working-precision words and 3273 shell-pairs - PrismC was handed 33471486 working-precision words and 3273 shell-pairs - PrismC was handed 33471486 working-precision words and 3273 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471486 working-precision words and 3273 shell-pairs - IPart= 10 NShTot= 434135 NShNF= 434135 NShFF= 0 MinMC= 7 - NShCPU= 434135 NBCPU= 9435 AvBCPU= 46.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 200373 NShNF= 200373 NShFF= 0 MinMC= 7 - NShCPU= 200373 NBCPU= 4919 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 203520 NShNF= 203520 NShFF= 0 MinMC= 7 - NShCPU= 203520 NBCPU= 4848 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 205701 NShNF= 205701 NShFF= 0 MinMC= 7 - NShCPU= 205701 NBCPU= 5083 AvBCPU= 40.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 199958 NShNF= 199958 NShFF= 0 MinMC= 7 - NShCPU= 199958 NBCPU= 4573 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 203857 NShNF= 203857 NShFF= 0 MinMC= 7 - NShCPU= 203857 NBCPU= 4842 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 211876 NShNF= 211876 NShFF= 0 MinMC= 7 - NShCPU= 211876 NBCPU= 4854 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 189419 NShNF= 189419 NShFF= 0 MinMC= 7 - NShCPU= 189419 NBCPU= 4431 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 196023 NShNF= 196023 NShFF= 0 MinMC= 7 - NShCPU= 196023 NBCPU= 4571 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 237319 NShNF= 237319 NShFF= 0 MinMC= 7 - NShCPU= 237319 NBCPU= 4832 AvBCPU= 49.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 215322 NShNF= 215322 NShFF= 0 MinMC= 7 - NShCPU= 215322 NBCPU= 4907 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 189775 NShNF= 189775 NShFF= 0 MinMC= 7 - NShCPU= 189775 NBCPU= 4554 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 204321 NShNF= 204321 NShFF= 0 MinMC= 7 - NShCPU= 204321 NBCPU= 4788 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 198547 NShNF= 198547 NShFF= 0 MinMC= 7 - NShCPU= 198547 NBCPU= 4782 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 202962 NShNF= 202962 NShFF= 0 MinMC= 7 - NShCPU= 202962 NBCPU= 4910 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 205789 NShNF= 205789 NShFF= 0 MinMC= 7 - NShCPU= 205789 NBCPU= 5164 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 201221 NShNF= 201221 NShFF= 0 MinMC= 7 - NShCPU= 201221 NBCPU= 4833 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 190558 NShNF= 190558 NShFF= 0 MinMC= 7 - NShCPU= 190558 NBCPU= 4567 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 188912 NShNF= 188912 NShFF= 0 MinMC= 7 - NShCPU= 188912 NBCPU= 4812 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 204905 NShNF= 204905 NShFF= 0 MinMC= 7 - NShCPU= 204905 NBCPU= 4877 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5766145 LenVP= 33471487 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 13 11354 of 13036 points in 13 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 9370 of 10128 points in 9 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 9048 of 10120 points in 9 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9601 of 10072 points in 10 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10030 of 10732 points in 10 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11678 of 13022 points in 13 batches and 92 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11089 of 11590 points in 9 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 9763 of 10690 points in 12 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 24078 of 26872 points in 23 batches and 129 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 11039 of 12038 points in 11 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 8852 of 9496 points in 10 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 11200 of 12586 points in 12 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10578 of 11336 points in 11 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11714 of 13288 points in 12 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10637 of 11638 points in 9 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9670 of 10106 points in 9 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 12317 of 14350 points in 13 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 9951 of 10676 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11759 of 12874 points in 12 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11372 of 12404 points in 11 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -6.396298113870D-01 Y= -1.309689691075D-01 Z= 6.504259586401D-01 - I= 1 X= 7.983474954387D-04 Y= 4.104039178987D-05 Z= -6.539308530567D-04 - I= 2 X= -8.998126260251D-04 Y= -9.520002095087D-05 Z= 5.503966125850D-04 - I= 3 X= -4.588554955576D-04 Y= -2.233940244234D-04 Z= -2.079209550575D-04 - I= 4 X= 1.720607322375D-04 Y= -1.474017804742D-03 Z= 7.935785179071D-04 - I= 5 X= -1.687441836395D-04 Y= 1.063032633852D-05 Z= 1.293656557466D-04 - I= 6 X= -1.169899239024D-04 Y= 5.691505218997D-05 Z= -2.970110380627D-04 - I= 7 X= 2.794463080233D-04 Y= 2.600825372330D-04 Z= -1.672612392383D-04 - I= 8 X= 4.603324447983D-04 Y= -2.735860258296D-05 Z= -2.491578565587D-04 - I= 9 X= -2.351441493884D-04 Y= 1.527574133247D-04 Z= -2.518891258305D-04 - I= 10 X= -5.431751806784D-05 Y= 2.325456775113D-04 Z= -1.260924448174D-04 - I= 11 X= 2.236769161132D-04 Y= 1.065999054247D-03 Z= 4.799227264092D-04 - Leave Link 703 at Thu May 23 14:22:04 2019, MaxMem= 671088640 cpu: 123.6 elap: 6.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-6.39629811D-01-1.30968969D-01 6.50425959D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000798347 0.000041040 -0.000653931 - 2 8 -0.000899813 -0.000095200 0.000550397 - 3 6 -0.000458855 -0.000223394 -0.000207921 - 4 6 0.000172061 -0.001474018 0.000793579 - 5 1 -0.000168744 0.000010630 0.000129366 - 6 1 -0.000116990 0.000056915 -0.000297011 - 7 1 0.000279446 0.000260083 -0.000167261 - 8 1 0.000460332 -0.000027359 -0.000249158 - 9 1 -0.000235144 0.000152757 -0.000251889 - 10 1 -0.000054318 0.000232546 -0.000126092 - 11 1 0.000223677 0.001065999 0.000479923 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001474018 RMS 0.000478468 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000698072 -0.000482213 -0.000588927 - 2 8 -0.000821416 0.000432483 0.000509800 - 3 6 -0.000520269 -0.000040006 -0.000177213 - 4 6 -0.000073955 0.001563779 -0.000617436 - 5 1 -0.000144213 0.000082742 0.000132964 - 6 1 -0.000136969 -0.000269774 -0.000116632 - 7 1 0.000308623 -0.000279840 0.000012288 - 8 1 0.000406773 -0.000147558 -0.000295798 - 9 1 -0.000223286 -0.000303430 0.000012204 - 10 1 -0.000014668 -0.000248870 0.000103806 - 11 1 0.000521308 -0.000307313 0.001024943 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001563779 RMS 0.000478468 - Final forces over variables, Energy=-2.30711937D+02: - 4.17915255D-04-8.01089242D-05 9.28229293D-06-3.52300714D-05 - 2.18475800D-06 1.88492844D-04-4.09415716D-05-7.53644918D-06 - -7.47149305D-06-5.43272201D-05 7.64122656D-04-8.60590701D-04 - 9.96208427D-05 6.80276111D-05-7.14048954D-05-3.96086210D-05 - 9.05381149D-08 2.99085448D-05 1.47348547D-05-1.20595904D-04 - 2.15082755D-04-2.87201162D-04 1.41560391D-05 1.32548776D-04 - 5.75666996D-05-7.17554894D-04 2.05149054D-05 1.14031546D-05 - 5.25159972D-06 2.42393653D-04 1.60474169D-04 1.37087758D-04 - 2.44873777D-04 1.62954293D-04 1.39567882D-04 2.99397635D-04 - 2.17478152D-04 1.94091740D-04 3.23812417D-04 8.30108434D-05 - 1.98048669D-04 - Leave Link 716 at Thu May 23 14:22:04 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001389009 RMS 0.000412722 - Search for a saddle point. - Step number 53 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 52 53 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- 0.00002 0.00020 0.00163 0.00231 0.00491 - Eigenvalues --- 0.01568 0.02849 0.03658 0.04518 0.04559 - Eigenvalues --- 0.04714 0.09040 0.11518 0.11916 0.13044 - Eigenvalues --- 0.13840 0.16173 0.17379 0.29853 0.33728 - Eigenvalues --- 0.33922 0.34300 0.34904 0.35159 0.36645 - Eigenvalues --- 0.48701 0.52859 - Eigenvectors required to have negative eigenvalues: - D3 D1 D15 D14 D13 - 1 -0.72367 -0.61717 0.15057 0.14873 0.14571 - D2 A3 A16 D12 D6 - 1 -0.13211 0.07708 0.04475 0.02484 0.02312 - Eigenvalue 1 is 2.27D-05 should be less than 0.000000 Eigenvector: - D3 D1 D15 D14 D13 - 1 -0.72367 -0.61717 0.15057 0.14873 0.14571 - D2 A3 A16 D12 D6 - 1 -0.13211 0.07708 0.04475 0.02484 0.02312 - RFO step: Lambda0=1.347781279D-04 Lambda=-2.62424785D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.03729509 RMS(Int)= 0.04174848 - Iteration 2 RMS(Cart)= 0.02742538 RMS(Int)= 0.01455985 - Iteration 3 RMS(Cart)= 0.01891895 RMS(Int)= 0.00173994 - Iteration 4 RMS(Cart)= 0.00052620 RMS(Int)= 0.00092210 - Iteration 5 RMS(Cart)= 0.00000576 RMS(Int)= 0.00092210 - Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092210 - ITry= 1 IFail=0 DXMaxC= 2.35D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47274 0.00041 0.00000 0.00005 0.00005 2.47279 - R2 1.83760 -0.00001 0.00000 0.00009 0.00009 1.83770 - R3 4.97946 -0.00007 0.00000 0.05528 0.05528 5.03474 - R4 2.87945 0.00007 0.00000 0.00021 0.00021 2.87966 - R5 2.05969 0.00007 0.00000 0.00003 0.00003 2.05973 - R6 2.05844 0.00008 0.00000 -0.00020 -0.00020 2.05825 - R7 2.05978 -0.00027 0.00000 -0.00019 -0.00019 2.05959 - R8 2.05878 0.00010 0.00000 0.00090 0.00090 2.05968 - R9 2.05946 0.00003 0.00000 0.00020 0.00020 2.05966 - R10 2.05615 0.00046 0.00000 0.00077 0.00077 2.05692 - A1 1.84322 0.00098 0.00000 -0.00626 -0.00314 1.84008 - A2 1.43899 -0.00139 0.00000 -0.10484 -0.10178 1.33721 - A3 2.97114 0.00048 0.00000 0.12107 0.12307 3.09420 - A4 1.94777 -0.00011 0.00000 -0.00129 -0.00129 1.94647 - A5 1.93661 0.00005 0.00000 0.00034 0.00034 1.93696 - A6 1.93793 -0.00010 0.00000 0.00012 0.00012 1.93805 - A7 1.88274 0.00000 0.00000 -0.00055 -0.00055 1.88219 - A8 1.88137 0.00013 0.00000 -0.00048 -0.00048 1.88088 - A9 1.87451 0.00004 0.00000 0.00194 0.00194 1.87645 - A10 1.94736 -0.00057 0.00000 -0.00636 -0.00634 1.94101 - A11 1.94010 -0.00013 0.00000 0.00100 0.00097 1.94107 - A12 1.92198 0.00137 0.00000 0.01029 0.01028 1.93226 - A13 1.88098 0.00019 0.00000 -0.00085 -0.00085 1.88013 - A14 1.88791 -0.00052 0.00000 -0.00608 -0.00606 1.88185 - A15 1.88335 -0.00038 0.00000 0.00181 0.00177 1.88512 - A16 2.10874 -0.00013 0.00000 -0.03851 -0.03851 2.07022 - D1 -2.52989 0.00018 0.00000 0.11192 0.11001 -2.41987 - D2 1.92733 -0.00026 0.00000 0.21894 0.21692 2.14424 - D3 -0.62238 -0.00015 0.00000 0.33672 0.33875 -0.28364 - D4 0.99487 0.00011 0.00000 0.06078 0.06078 1.05565 - D5 -1.10534 0.00033 0.00000 0.06549 0.06550 -1.03984 - D6 3.09156 0.00000 0.00000 0.05587 0.05586 -3.13577 - D7 -1.10546 0.00015 0.00000 0.06212 0.06212 -1.04334 - D8 3.07752 0.00038 0.00000 0.06683 0.06684 -3.13883 - D9 0.99123 0.00004 0.00000 0.05721 0.05720 1.04843 - D10 3.09435 0.00013 0.00000 0.05937 0.05938 -3.12946 - D11 0.99414 0.00036 0.00000 0.06408 0.06409 1.05823 - D12 -1.09215 0.00003 0.00000 0.05447 0.05445 -1.03769 - D13 -0.85023 0.00024 0.00000 -0.12568 -0.12567 -0.97590 - D14 1.28202 0.00006 0.00000 -0.13103 -0.13104 1.15098 - D15 -2.97069 -0.00018 0.00000 -0.13426 -0.13427 -3.10496 - Item Value Threshold Converged? - Maximum Force 0.001389 0.000450 NO - RMS Force 0.000413 0.000300 NO - Maximum Displacement 0.235455 0.001800 NO - RMS Displacement 0.082581 0.001200 NO - Predicted change in Energy=-9.840021D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:22:04 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.482122 -0.577832 -0.451608 - 2 8 0 1.525430 0.726387 -0.354499 - 3 6 0 -1.926754 0.173978 -0.356288 - 4 6 0 -1.498084 -0.353714 1.007495 - 5 1 0 -2.936843 -0.147502 -0.610030 - 6 1 0 -1.257377 -0.179771 -1.139298 - 7 1 0 -1.909343 1.263524 -0.377440 - 8 1 0 -1.502767 -1.443450 1.027960 - 9 1 0 -2.167129 -0.004211 1.793730 - 10 1 0 2.174833 -0.812695 -1.092454 - 11 1 0 -0.490708 -0.020285 1.249980 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308547 0.000000 - 3 C 3.492097 3.496102 0.000000 - 4 C 3.325784 3.487590 1.523851 0.000000 - 5 H 4.442694 4.554213 1.089960 2.174612 0.000000 - 6 H 2.852407 3.030024 1.089177 2.167237 1.761184 - 7 H 3.859810 3.476594 1.089890 2.168557 1.760922 - 8 H 3.442089 3.973583 2.170709 1.089938 2.533587 - 9 H 4.322918 4.334011 2.170739 1.089927 2.528053 - 10 H 0.972467 1.826219 4.282345 4.255675 5.177301 - 11 H 2.664267 2.682663 2.163345 1.088476 3.075613 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757437 0.000000 - 8 H 2.520735 3.077037 0.000000 - 9 H 3.075894 2.527366 1.760452 0.000000 - 10 H 3.490395 4.637071 4.291707 5.276016 0.000000 - 11 H 2.514332 2.511809 1.760385 1.762473 3.635935 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 9.89D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.647197 -0.331196 0.485415 - 2 8 0 -1.702380 0.369055 -0.618622 - 3 6 0 1.673176 0.717846 0.222031 - 4 6 0 1.578979 -0.740041 -0.211344 - 5 1 0 2.607764 0.919942 0.745211 - 6 1 0 0.853544 0.979928 0.889732 - 7 1 0 1.622177 1.385748 -0.637717 - 8 1 0 1.617436 -1.410029 0.647493 - 9 1 0 2.399133 -1.007237 -0.877597 - 10 1 0 -2.460530 -0.112355 0.971514 - 11 1 0 0.644161 -0.925700 -0.737107 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7029534 2.6192492 2.4997615 - Leave Link 202 at Thu May 23 14:22:04 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.0803493094 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:22:04 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.19D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:22:05 2019, MaxMem= 671088640 cpu: 6.6 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:22:05 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999021 0.042665 -0.001083 0.011666 Ang= 5.07 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652843608849 - Leave Link 401 at Thu May 23 14:22:05 2019, MaxMem= 671088640 cpu: 12.6 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.702215205042 - DIIS: error= 5.63D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.702215205042 IErMin= 1 ErrMin= 5.63D-03 - ErrMax= 5.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-02 BMatP= 2.46D-02 - IDIUse=3 WtCom= 9.44D-01 WtEn= 5.63D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.011 Goal= None Shift= 0.000 - Gap= 0.984 Goal= None Shift= 0.000 - GapD= 0.984 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.31D-04 MaxDP=9.70D-03 OVMax= 3.30D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711184072635 Delta-E= -0.008968867593 Rises=F Damp=F - DIIS: error= 1.45D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711184072635 IErMin= 2 ErrMin= 1.45D-03 - ErrMax= 1.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-04 BMatP= 2.46D-02 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.45D-02 - Coeff-Com: -0.166D+00 0.117D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.163D+00 0.116D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.02D-04 MaxDP=3.82D-03 DE=-8.97D-03 OVMax= 1.32D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711826473133 Delta-E= -0.000642400498 Rises=F Damp=F - DIIS: error= 4.00D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711826473133 IErMin= 3 ErrMin= 4.00D-04 - ErrMax= 4.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 9.98D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03 - Coeff-Com: -0.290D-01 0.988D-01 0.930D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.289D-01 0.985D-01 0.930D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.29D-05 MaxDP=1.48D-03 DE=-6.42D-04 OVMax= 7.10D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711882786861 Delta-E= -0.000056313727 Rises=F Damp=F - DIIS: error= 3.92D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711882786861 IErMin= 4 ErrMin= 3.92D-04 - ErrMax= 3.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-05 BMatP= 1.06D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.92D-03 - Coeff-Com: 0.122D-01-0.150D+00 0.539D+00 0.598D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.121D-01-0.149D+00 0.537D+00 0.600D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.95D-05 MaxDP=1.01D-03 DE=-5.63D-05 OVMax= 5.18D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711919423566 Delta-E= -0.000036636705 Rises=F Damp=F - DIIS: error= 2.38D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711919423566 IErMin= 5 ErrMin= 2.38D-04 - ErrMax= 2.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 9.35D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 - Coeff-Com: 0.104D-01-0.816D-01 0.595D-01 0.246D+00 0.766D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.104D-01-0.814D-01 0.594D-01 0.245D+00 0.767D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.61D-05 MaxDP=8.07D-04 DE=-3.66D-05 OVMax= 5.28D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711940178494 Delta-E= -0.000020754928 Rises=F Damp=F - DIIS: error= 2.24D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711940178494 IErMin= 6 ErrMin= 2.24D-04 - ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-06 BMatP= 1.67D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 - Coeff-Com: -0.451D-02 0.646D-01-0.258D+00-0.259D+00 0.203D-01 0.144D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.450D-02 0.644D-01-0.257D+00-0.258D+00 0.202D-01 0.144D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.86D-05 MaxDP=1.51D-03 DE=-2.08D-05 OVMax= 9.83D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711968907147 Delta-E= -0.000028728653 Rises=F Damp=F - DIIS: error= 1.88D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711968907147 IErMin= 7 ErrMin= 1.88D-04 - ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 7.82D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 - Coeff-Com: -0.380D-02 0.248D-01 0.374D-01-0.554D-01-0.418D+00-0.268D+00 - Coeff-Com: 0.168D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.379D-02 0.248D-01 0.373D-01-0.553D-01-0.418D+00-0.267D+00 - Coeff: 0.168D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.21D-05 MaxDP=1.76D-03 DE=-2.87D-05 OVMax= 1.12D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711992152318 Delta-E= -0.000023245171 Rises=F Damp=F - DIIS: error= 1.32D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711992152318 IErMin= 8 ErrMin= 1.32D-04 - ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 4.21D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 - Coeff-Com: 0.549D-02-0.721D-01 0.242D+00 0.261D+00 0.106D+00-0.124D+01 - Coeff-Com: -0.449D+00 0.215D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.549D-02-0.720D-01 0.242D+00 0.261D+00 0.106D+00-0.124D+01 - Coeff: -0.449D+00 0.215D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.29D-05 MaxDP=2.35D-03 DE=-2.32D-05 OVMax= 1.51D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.712009108059 Delta-E= -0.000016955742 Rises=F Damp=F - DIIS: error= 4.76D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712009108059 IErMin= 9 ErrMin= 4.76D-05 - ErrMax= 4.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-07 BMatP= 2.08D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.216D-02-0.221D-01 0.403D-01 0.595D-01 0.138D+00-0.197D+00 - Coeff-Com: -0.502D+00 0.368D+00 0.111D+01 - Coeff: 0.216D-02-0.221D-01 0.403D-01 0.595D-01 0.138D+00-0.197D+00 - Coeff: -0.502D+00 0.368D+00 0.111D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.61D-05 MaxDP=8.65D-04 DE=-1.70D-05 OVMax= 5.65D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.712011153992 Delta-E= -0.000002045933 Rises=F Damp=F - DIIS: error= 1.29D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712011153992 IErMin=10 ErrMin= 1.29D-05 - ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-08 BMatP= 3.86D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.662D-03 0.105D-01-0.445D-01-0.464D-01 0.165D-01 0.234D+00 - Coeff-Com: -0.265D-01-0.441D+00 0.395D+00 0.903D+00 - Coeff: -0.662D-03 0.105D-01-0.445D-01-0.464D-01 0.165D-01 0.234D+00 - Coeff: -0.265D-01-0.441D+00 0.395D+00 0.903D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.60D-06 MaxDP=2.48D-04 DE=-2.05D-06 OVMax= 1.60D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 11 Pass 1 IDiag 1: - E= -230.712013857467 Delta-E= -0.000002703475 Rises=F Damp=F - DIIS: error= 2.27D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712013857467 IErMin= 1 ErrMin= 2.27D-05 - ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 7.02D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.60D-06 MaxDP=2.48D-04 DE=-2.70D-06 OVMax= 8.15D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712013988227 Delta-E= -0.000000130760 Rises=F Damp=F - DIIS: error= 5.42D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712013988227 IErMin= 2 ErrMin= 5.42D-06 - ErrMax= 5.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 7.02D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.322D-01 0.103D+01 - Coeff: -0.322D-01 0.103D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.17D-07 MaxDP=1.47D-05 DE=-1.31D-07 OVMax= 4.55D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712013991619 Delta-E= -0.000000003392 Rises=F Damp=F - DIIS: error= 3.75D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712013991619 IErMin= 3 ErrMin= 3.75D-06 - ErrMax= 3.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 1.70D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.329D-01 0.494D+00 0.539D+00 - Coeff: -0.329D-01 0.494D+00 0.539D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.57D-07 MaxDP=6.67D-06 DE=-3.39D-09 OVMax= 2.18D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712013994501 Delta-E= -0.000000002881 Rises=F Damp=F - DIIS: error= 1.76D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712013994501 IErMin= 4 ErrMin= 1.76D-06 - ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.32D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.943D-02 0.957D-01 0.196D+00 0.718D+00 - Coeff: -0.943D-02 0.957D-01 0.196D+00 0.718D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.11D-08 MaxDP=3.46D-06 DE=-2.88D-09 OVMax= 2.54D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712013995160 Delta-E= -0.000000000659 Rises=F Damp=F - DIIS: error= 1.56D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712013995160 IErMin= 5 ErrMin= 1.56D-06 - ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-10 BMatP= 1.12D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.465D-02-0.981D-01-0.598D-01 0.407D+00 0.747D+00 - Coeff: 0.465D-02-0.981D-01-0.598D-01 0.407D+00 0.747D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.31D-08 MaxDP=4.83D-06 DE=-6.59D-10 OVMax= 3.03D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.712013995799 Delta-E= -0.000000000639 Rises=F Damp=F - DIIS: error= 1.33D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712013995799 IErMin= 6 ErrMin= 1.33D-06 - ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 5.79D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.993D-03 0.456D-01-0.610D-02-0.483D+00-0.567D+00 0.201D+01 - Coeff: -0.993D-03 0.456D-01-0.610D-02-0.483D+00-0.567D+00 0.201D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.76D-07 MaxDP=9.21D-06 DE=-6.39D-10 OVMax= 6.14D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.712013996722 Delta-E= -0.000000000923 Rises=F Damp=F - DIIS: error= 9.18D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712013996722 IErMin= 7 ErrMin= 9.18D-07 - ErrMax= 9.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 1.97D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.282D-02 0.683D-01 0.315D-01-0.338D+00-0.567D+00 0.388D+00 - Coeff-Com: 0.142D+01 - Coeff: -0.282D-02 0.683D-01 0.315D-01-0.338D+00-0.567D+00 0.388D+00 - Coeff: 0.142D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.87D-07 MaxDP=1.00D-05 DE=-9.23D-10 OVMax= 6.56D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.712013997373 Delta-E= -0.000000000651 Rises=F Damp=F - DIIS: error= 5.18D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712013997373 IErMin= 8 ErrMin= 5.18D-07 - ErrMax= 5.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-11 BMatP= 1.11D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.323D-04-0.188D-01 0.971D-02 0.292D+00 0.334D+00-0.141D+01 - Coeff-Com: 0.224D+00 0.157D+01 - Coeff: 0.323D-04-0.188D-01 0.971D-02 0.292D+00 0.334D+00-0.141D+01 - Coeff: 0.224D+00 0.157D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.89D-07 MaxDP=1.00D-05 DE=-6.51D-10 OVMax= 6.66D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.712013997717 Delta-E= -0.000000000344 Rises=F Damp=F - DIIS: error= 1.81D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712013997717 IErMin= 9 ErrMin= 1.81D-07 - ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-12 BMatP= 4.82D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.104D-02-0.263D-01-0.924D-02 0.131D+00 0.231D+00-0.204D+00 - Coeff-Com: -0.496D+00 0.257D-01 0.135D+01 - Coeff: 0.104D-02-0.263D-01-0.924D-02 0.131D+00 0.231D+00-0.204D+00 - Coeff: -0.496D+00 0.257D-01 0.135D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.64D-08 MaxDP=4.60D-06 DE=-3.44D-10 OVMax= 3.02D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.712013997772 Delta-E= -0.000000000054 Rises=F Damp=F - DIIS: error= 4.18D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712013997772 IErMin=10 ErrMin= 4.18D-08 - ErrMax= 4.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-13 BMatP= 8.83D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.101D-03 0.574D-02 0.100D-02-0.626D-01-0.774D-01 0.243D+00 - Coeff-Com: 0.240D-01-0.262D+00-0.118D+00 0.125D+01 - Coeff: -0.101D-03 0.574D-02 0.100D-02-0.626D-01-0.774D-01 0.243D+00 - Coeff: 0.240D-01-0.262D+00-0.118D+00 0.125D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.67D-08 MaxDP=8.44D-07 DE=-5.42D-11 OVMax= 5.69D-06 - - Cycle 21 Pass 1 IDiag 1: - E= -230.712013997774 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 9.66D-09 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712013997774 IErMin=11 ErrMin= 9.66D-09 - ErrMax= 9.66D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-14 BMatP= 6.59D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.465D-04 0.107D-02 0.351D-03-0.497D-02-0.528D-02-0.185D-02 - Coeff-Com: 0.208D-01 0.142D-01-0.605D-01-0.721D-01 0.111D+01 - Coeff: -0.465D-04 0.107D-02 0.351D-03-0.497D-02-0.528D-02-0.185D-02 - Coeff: 0.208D-01 0.142D-01-0.605D-01-0.721D-01 0.111D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.37D-09 MaxDP=5.60D-08 DE=-2.50D-12 OVMax= 3.89D-07 - - SCF Done: E(UM062X) = -230.712013998 A.U. after 21 cycles - NFock= 21 Conv=0.14D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - = 0.000000000000E+00 - KE= 2.294982656374D+02 PE=-7.832879471128D+02 EE= 2.019973181683D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:22:57 2019, MaxMem= 671088640 cpu: 688.6 elap: 51.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 1.37D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670710358 working-precision words and 3266 shell-pairs - IPart= 0 NShTot= 3266 NBatch= 61 AvBLen= 53.5 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461641 working-precision words and 3386 shell-pairs - PRISM was handed 33461641 working-precision words and 3386 shell-pairs - PRISM was handed 33461641 working-precision words and 3386 shell-pairs - PRISM was handed 33461641 working-precision words and 3386 shell-pairs - PRISM was handed 33461641 working-precision words and 3386 shell-pairs - PRISM was handed 33461641 working-precision words and 3386 shell-pairs - PRISM was handed 33461641 working-precision words and 3386 shell-pairs - PRISM was handed 33461641 working-precision words and 3386 shell-pairs - PRISM was handed 33461641 working-precision words and 3386 shell-pairs - PRISM was handed 33461641 working-precision words and 3386 shell-pairs - PRISM was handed 33461641 working-precision words and 3386 shell-pairs - PRISM was handed 33461641 working-precision words and 3386 shell-pairs - PRISM was handed 33461641 working-precision words and 3386 shell-pairs - PRISM was handed 33461641 working-precision words and 3386 shell-pairs - PRISM was handed 33461641 working-precision words and 3386 shell-pairs - PRISM was handed 33461641 working-precision words and 3386 shell-pairs - PRISM was handed 33461641 working-precision words and 3386 shell-pairs - PRISM was handed 33461641 working-precision words and 3386 shell-pairs - PRISM was handed 33461641 working-precision words and 3386 shell-pairs - PRISM was handed 33461641 working-precision words and 3386 shell-pairs - IPart= 13 NShTot= 158 NBatch= 25 AvBLen= 6.3 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 0 NShTot= 206 NBatch= 60 AvBLen= 3.4 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 1 NShTot= 202 NBatch= 57 AvBLen= 3.5 - IPart= 7 NShTot= 170 NBatch= 28 AvBLen= 6.1 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 11 NShTot= 161 NBatch= 26 AvBLen= 6.2 - IPart= 6 NShTot= 174 NBatch= 32 AvBLen= 5.4 - IPart= 4 NShTot= 181 NBatch= 38 AvBLen= 4.8 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 3 NShTot= 191 NBatch= 47 AvBLen= 4.1 - IPart= 5 NShTot= 177 NBatch= 34 AvBLen= 5.2 - IPart= 8 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 10 NShTot= 164 NBatch= 26 AvBLen= 6.3 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475790 working-precision words and 3131 shell-pairs - PRISM was handed 33475790 working-precision words and 3131 shell-pairs - PRISM was handed 33475790 working-precision words and 3131 shell-pairs - PRISM was handed 33475790 working-precision words and 3131 shell-pairs - PRISM was handed 33475790 working-precision words and 3131 shell-pairs - PRISM was handed 33475790 working-precision words and 3131 shell-pairs - PRISM was handed 33475790 working-precision words and 3131 shell-pairs - PRISM was handed 33475790 working-precision words and 3131 shell-pairs - PRISM was handed 33475790 working-precision words and 3131 shell-pairs - PRISM was handed 33475790 working-precision words and 3131 shell-pairs - PRISM was handed 33475790 working-precision words and 3131 shell-pairs - PRISM was handed 33475790 working-precision words and 3131 shell-pairs - PRISM was handed 33475790 working-precision words and 3131 shell-pairs - PRISM was handed 33475790 working-precision words and 3131 shell-pairs - PRISM was handed 33475790 working-precision words and 3131 shell-pairs - PRISM was handed 33475790 working-precision words and 3131 shell-pairs - PRISM was handed 33475790 working-precision words and 3131 shell-pairs - PRISM was handed 33475790 working-precision words and 3131 shell-pairs - PRISM was handed 33475790 working-precision words and 3131 shell-pairs - PRISM was handed 33475790 working-precision words and 3131 shell-pairs - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 3 NShTot= 1925 NBatch= 175 AvBLen= 11.0 - IPart= 0 NShTot= 2112 NBatch= 192 AvBLen= 11.0 - IPart= 17 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 10 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 15 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 14 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 2 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 12 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 19 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 9 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 8 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -6.768206546183D-01 Y= -3.698385976508D-02 Z= 6.386717441092D-01 - I= 1 X= 9.452877552701D-02 Y= -6.289998648817D+00 Z= 7.083905883937D+00 - I= 2 X= -3.342843847931D+00 Y= 5.946737742180D+00 Z= -9.638382974698D+00 - I= 3 X= 2.589130467093D+00 Y= 2.280870320630D+00 Z= 7.763696204583D-01 - I= 4 X= 2.511688709799D+00 Y= -2.327170583492D+00 Z= -6.949213604074D-01 - I= 5 X= 2.543728485513D+00 Y= 8.505995104405D-01 Z= 1.382291771988D+00 - I= 6 X= -1.631202619353D+00 Y= 1.157671432466D+00 Z= 1.902682625577D+00 - I= 7 X= 1.179899348041D-01 Y= 2.072534064555D+00 Z= -2.064545068928D+00 - I= 8 X= 3.172505807393D-01 Y= -2.073842523436D+00 Z= 2.061058335461D+00 - I= 9 X= 2.216427883526D+00 Y= -1.026090728146D+00 Z= -1.765035524986D+00 - I= 10 X= -3.432460772083D+00 Y= 4.342841295245D-01 Z= 2.516837769680D+00 - I= 11 X= -1.984237597634D+00 Y= -1.025594715906D+00 Z= -1.560261078083D+00 - Leave Link 701 at Thu May 23 14:22:57 2019, MaxMem= 671088640 cpu: 6.6 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:22:57 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732740 working-precision words and 3270 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5348085 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471662 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471662 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471662 working-precision words and 3270 shell-pairs - PrismC was handed 33471662 working-precision words and 3270 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471662 working-precision words and 3270 shell-pairs - PrismC was handed 33471662 working-precision words and 3270 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471662 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471662 working-precision words and 3270 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471662 working-precision words and 3270 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471662 working-precision words and 3270 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471662 working-precision words and 3270 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471662 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471662 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471662 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471662 working-precision words and 3270 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471662 working-precision words and 3270 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471662 working-precision words and 3270 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471662 working-precision words and 3270 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471662 working-precision words and 3270 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471662 working-precision words and 3270 shell-pairs - IPart= 13 NShTot= 378445 NShNF= 378445 NShFF= 0 MinMC= 7 - NShCPU= 378445 NBCPU= 7673 AvBCPU= 49.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 203582 NShNF= 203582 NShFF= 0 MinMC= 7 - NShCPU= 203582 NBCPU= 4911 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 214346 NShNF= 214346 NShFF= 0 MinMC= 7 - NShCPU= 214346 NBCPU= 4449 AvBCPU= 48.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 352073 NShNF= 352073 NShFF= 0 MinMC= 7 - NShCPU= 352073 NBCPU= 8121 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 206798 NShNF= 206798 NShFF= 0 MinMC= 7 - NShCPU= 206798 NBCPU= 4942 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 170143 NShNF= 170143 NShFF= 0 MinMC= 7 - NShCPU= 170143 NBCPU= 3967 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 216703 NShNF= 216703 NShFF= 0 MinMC= 7 - NShCPU= 216703 NBCPU= 4365 AvBCPU= 49.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 170782 NShNF= 170782 NShFF= 0 MinMC= 7 - NShCPU= 170782 NBCPU= 4390 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 232816 NShNF= 232816 NShFF= 0 MinMC= 7 - NShCPU= 232816 NBCPU= 5408 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 174987 NShNF= 174987 NShFF= 0 MinMC= 7 - NShCPU= 174987 NBCPU= 4140 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 220277 NShNF= 220277 NShFF= 0 MinMC= 7 - NShCPU= 220277 NBCPU= 5189 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 209778 NShNF= 209778 NShFF= 0 MinMC= 7 - NShCPU= 209778 NBCPU= 5044 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 200645 NShNF= 200645 NShFF= 0 MinMC= 7 - NShCPU= 200645 NBCPU= 5019 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 205282 NShNF= 205282 NShFF= 0 MinMC= 7 - NShCPU= 205282 NBCPU= 4692 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 195256 NShNF= 195256 NShFF= 0 MinMC= 7 - NShCPU= 195256 NBCPU= 4967 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 180303 NShNF= 180303 NShFF= 0 MinMC= 7 - NShCPU= 180303 NBCPU= 4753 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 219835 NShNF= 219835 NShFF= 0 MinMC= 7 - NShCPU= 219835 NBCPU= 5459 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 174850 NShNF= 174850 NShFF= 0 MinMC= 7 - NShCPU= 174850 NBCPU= 3938 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 112353 NShNF= 112353 NShFF= 0 MinMC= 7 - NShCPU= 112353 NBCPU= 3166 AvBCPU= 35.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 206389 NShNF= 206389 NShFF= 0 MinMC= 7 - NShCPU= 206389 NBCPU= 4873 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5757953 LenVP= 33471663 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 2 12665 of 14224 points in 11 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 13617 of 16386 points in 17 batches and 90 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 9397 of 10086 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10626 of 11758 points in 11 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 9506 of 10128 points in 9 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10321 of 11006 points in 10 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9335 of 10100 points in 11 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 17892 of 19790 points in 17 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 19093 of 21592 points in 19 batches and 87 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 6097 of 6532 points in 7 batches and 40 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11155 of 12866 points in 12 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 9783 of 10690 points in 12 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10371 of 11336 points in 11 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9396 of 9826 points in 9 batches and 42 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10917 of 12010 points in 12 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10642 of 11728 points in 9 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10910 of 11688 points in 9 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10193 of 11034 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 12514 of 13268 points in 11 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10669 of 11308 points in 10 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -6.768206546183D-01 Y= -3.698385976508D-02 Z= 6.386717441092D-01 - I= 1 X= 7.807452361697D-04 Y= -3.096464459365D-04 Z= -4.013936927318D-04 - I= 2 X= -8.236097888767D-04 Y= -1.601980863564D-04 Z= 6.136148665217D-04 - I= 3 X= 1.673066530428D-05 Y= 7.069020339356D-05 Z= 5.255666783643D-04 - I= 4 X= -2.214280332753D-04 Y= -2.425221949789D-04 Z= -2.132206070981D-04 - I= 5 X= -2.413912166199D-05 Y= 1.130503685065D-04 Z= -2.905169875889D-05 - I= 6 X= 2.962957849950D-04 Y= -2.189007326781D-05 Z= -1.540461405956D-04 - I= 7 X= 1.015850839263D-04 Y= 5.360232164042D-05 Z= -1.305591722676D-04 - I= 8 X= 2.767410614257D-05 Y= 7.711700472424D-06 Z= 2.539341467012D-05 - I= 9 X= -1.841627502985D-05 Y= -2.179741518837D-05 Z= -5.590610258976D-05 - I= 10 X= -2.709781326216D-04 Y= 4.071571777216D-04 Z= -4.077512204868D-04 - I= 11 X= 1.355404749512D-04 Y= 1.038424440614D-04 Z= 2.273536747703D-04 - Leave Link 703 at Thu May 23 14:23:02 2019, MaxMem= 671088640 cpu: 95.8 elap: 4.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-6.76820655D-01-3.69838598D-02 6.38671744D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000780745 -0.000309646 -0.000401394 - 2 8 -0.000823610 -0.000160198 0.000613615 - 3 6 0.000016731 0.000070690 0.000525567 - 4 6 -0.000221428 -0.000242522 -0.000213221 - 5 1 -0.000024139 0.000113050 -0.000029052 - 6 1 0.000296296 -0.000021890 -0.000154046 - 7 1 0.000101585 0.000053602 -0.000130559 - 8 1 0.000027674 0.000007712 0.000025393 - 9 1 -0.000018416 -0.000021797 -0.000055906 - 10 1 -0.000270978 0.000407157 -0.000407751 - 11 1 0.000135540 0.000103842 0.000227354 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000823610 RMS 0.000303018 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000652886 -0.000113499 -0.000653773 - 2 8 -0.000762606 0.000564283 0.000424897 - 3 6 0.000090853 0.000377731 0.000361334 - 4 6 -0.000287927 -0.000030462 -0.000263591 - 5 1 -0.000004604 -0.000091809 0.000075875 - 6 1 0.000266395 -0.000101924 -0.000175059 - 7 1 0.000094389 -0.000133772 -0.000058601 - 8 1 0.000031392 0.000016389 0.000014699 - 9 1 -0.000028672 -0.000032044 -0.000045726 - 10 1 -0.000230747 -0.000577700 0.000135961 - 11 1 0.000178641 0.000122807 0.000183984 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000762606 RMS 0.000303018 - Final forces over variables, Energy=-2.30712014D+02: - 4.14180754D-04-8.54949923D-06-7.28803803D-05 7.02429205D-05 - 7.37024934D-05 8.38332454D-05-2.67579561D-04 1.03091814D-04 - 2.91625964D-05 4.57106195D-04 9.77150101D-04-1.38900866D-03 - 4.81459212D-04-1.13915725D-04 4.52571109D-05-9.62171213D-05 - 2.04436746D-06 1.32270887D-04 4.10588502D-05-5.65071001D-04 - -1.33550528D-04 1.36877142D-03 1.94740498D-04-5.19392821D-04 - -3.79558226D-04-1.31681338D-04 1.79930319D-04-2.63336358D-04 - -1.50621146D-04 1.06879995D-04 3.34712710D-04 1.22781451D-06 - 1.50333315D-04 3.78166030D-04 4.46811349D-05 1.32140898D-04 - 3.59973614D-04 2.64887182D-05 2.40846590D-04 5.91048762D-05 - -1.83402991D-04 - Leave Link 716 at Thu May 23 14:23:02 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001080353 RMS 0.000351455 - Search for a saddle point. - Step number 54 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 53 54 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00026 0.00058 0.00173 0.00229 0.00485 - Eigenvalues --- 0.01692 0.02850 0.03662 0.04519 0.04559 - Eigenvalues --- 0.04717 0.09053 0.11527 0.11916 0.13039 - Eigenvalues --- 0.13851 0.16179 0.17389 0.29854 0.33729 - Eigenvalues --- 0.33922 0.34300 0.34904 0.35159 0.36645 - Eigenvalues --- 0.48701 0.52859 - Eigenvectors required to have negative eigenvalues: - D3 D1 D2 A16 D15 - 1 0.73537 0.62225 0.12833 -0.11233 -0.09671 - D14 D13 R3 A3 D12 - 1 -0.09386 -0.09176 0.06105 -0.05556 -0.03597 - RFO step: Lambda0=1.466724835D-06 Lambda=-9.04879986D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.04629603 RMS(Int)= 0.00126789 - Iteration 2 RMS(Cart)= 0.00214904 RMS(Int)= 0.00006312 - Iteration 3 RMS(Cart)= 0.00002111 RMS(Int)= 0.00006140 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006140 - ITry= 1 IFail=0 DXMaxC= 1.19D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47279 0.00057 0.00000 0.00016 0.00016 2.47295 - R2 1.83770 -0.00011 0.00000 -0.00013 -0.00013 1.83757 - R3 5.03474 -0.00017 0.00000 0.05213 0.05213 5.08687 - R4 2.87966 -0.00029 0.00000 -0.00061 -0.00061 2.87905 - R5 2.05973 0.00001 0.00000 0.00011 0.00011 2.05983 - R6 2.05825 0.00032 0.00000 0.00040 0.00040 2.05865 - R7 2.05959 -0.00013 0.00000 -0.00042 -0.00042 2.05918 - R8 2.05968 -0.00002 0.00000 -0.00004 -0.00004 2.05964 - R9 2.05966 -0.00003 0.00000 -0.00002 -0.00002 2.05964 - R10 2.05692 -0.00013 0.00000 0.00055 0.00055 2.05747 - A1 1.84008 0.00106 0.00000 0.00731 0.00706 1.84714 - A2 1.33721 -0.00103 0.00000 -0.02191 -0.02216 1.31505 - A3 3.09420 -0.00004 0.00000 0.02122 0.02103 3.11523 - A4 1.94647 -0.00013 0.00000 -0.00153 -0.00153 1.94494 - A5 1.93696 -0.00011 0.00000 -0.00014 -0.00014 1.93682 - A6 1.93805 0.00009 0.00000 0.00078 0.00078 1.93883 - A7 1.88219 0.00010 0.00000 -0.00003 -0.00003 1.88216 - A8 1.88088 0.00008 0.00000 0.00110 0.00110 1.88198 - A9 1.87645 -0.00002 0.00000 -0.00011 -0.00011 1.87634 - A10 1.94101 0.00012 0.00000 0.00007 0.00007 1.94108 - A11 1.94107 0.00022 0.00000 -0.00046 -0.00046 1.94060 - A12 1.93226 -0.00076 0.00000 0.00119 0.00119 1.93345 - A13 1.88013 -0.00008 0.00000 -0.00031 -0.00031 1.87982 - A14 1.88185 0.00022 0.00000 0.00002 0.00002 1.88187 - A15 1.88512 0.00030 0.00000 -0.00054 -0.00054 1.88458 - A16 2.07022 -0.00108 0.00000 -0.04086 -0.04086 2.02936 - D1 -2.41987 0.00019 0.00000 -0.04599 -0.04599 -2.46587 - D2 2.14424 -0.00034 0.00000 -0.01133 -0.01133 2.13291 - D3 -0.28364 -0.00019 0.00000 -0.05380 -0.05380 -0.33744 - D4 1.05565 0.00006 0.00000 -0.01198 -0.01198 1.04367 - D5 -1.03984 -0.00007 0.00000 -0.01132 -0.01132 -1.05116 - D6 -3.13577 -0.00008 0.00000 -0.01112 -0.01112 3.13630 - D7 -1.04334 0.00009 0.00000 -0.01081 -0.01081 -1.05415 - D8 -3.13883 -0.00004 0.00000 -0.01015 -0.01015 3.13421 - D9 1.04843 -0.00005 0.00000 -0.00996 -0.00996 1.03847 - D10 -3.12946 0.00013 0.00000 -0.01109 -0.01109 -3.14056 - D11 1.05823 0.00000 0.00000 -0.01043 -0.01043 1.04780 - D12 -1.03769 -0.00001 0.00000 -0.01024 -0.01024 -1.04793 - D13 -0.97590 0.00017 0.00000 0.05478 0.05478 -0.92111 - D14 1.15098 0.00000 0.00000 0.05561 0.05561 1.20659 - D15 -3.10496 0.00018 0.00000 0.05497 0.05497 -3.04999 - Item Value Threshold Converged? - Maximum Force 0.001080 0.000450 NO - RMS Force 0.000351 0.000300 NO - Maximum Displacement 0.119443 0.001800 NO - RMS Displacement 0.048132 0.001200 NO - Predicted change in Energy=-4.532206D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:23:02 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.442773 -0.572409 -0.487528 - 2 8 0 1.482756 0.727109 -0.338640 - 3 6 0 -1.887401 0.165960 -0.356166 - 4 6 0 -1.505558 -0.353365 1.024283 - 5 1 0 -2.889779 -0.155222 -0.639393 - 6 1 0 -1.194171 -0.196214 -1.114474 - 7 1 0 -1.865333 1.255017 -0.385242 - 8 1 0 -1.525943 -1.442645 1.055438 - 9 1 0 -2.192652 0.012974 1.786920 - 10 1 0 2.129890 -0.785778 -1.141674 - 11 1 0 -0.501201 -0.030999 1.294022 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308630 0.000000 - 3 C 3.413576 3.416599 0.000000 - 4 C 3.320574 3.457601 1.523529 0.000000 - 5 H 4.355240 4.470796 1.090017 2.173280 0.000000 - 6 H 2.736431 2.936048 1.089389 2.167012 1.761383 - 7 H 3.780676 3.389772 1.089669 2.168661 1.761493 - 8 H 3.457069 3.962771 2.170458 1.089917 2.527837 - 9 H 4.328060 4.305417 2.170115 1.089915 2.530073 - 10 H 0.972400 1.830975 4.202553 4.253802 5.083991 - 11 H 2.691854 2.678880 2.164131 1.088767 3.075521 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757359 0.000000 - 8 H 2.524318 3.077033 0.000000 - 9 H 3.075518 2.523509 1.760225 0.000000 - 10 H 3.376048 4.549597 4.315540 5.281953 0.000000 - 11 H 2.511644 2.516868 1.760615 1.762353 3.664006 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 6.56D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.626613 -0.299390 0.508210 - 2 8 0 -1.669990 0.308367 -0.649919 - 3 6 0 1.611549 0.735820 0.199751 - 4 6 0 1.591653 -0.739117 -0.181442 - 5 1 0 2.525099 0.996927 0.733968 - 6 1 0 0.767054 0.984067 0.841600 - 7 1 0 1.549049 1.370052 -0.684116 - 8 1 0 1.653030 -1.375495 0.701267 - 9 1 0 2.431114 -0.989785 -0.829813 - 10 1 0 -2.444620 -0.048548 0.970276 - 11 1 0 0.672882 -0.989252 -0.709368 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.6824069 2.6841322 2.5748632 - Leave Link 202 at Thu May 23 14:23:02 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.6962040671 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:23:02 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.18D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:23:03 2019, MaxMem= 671088640 cpu: 6.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:23:03 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999672 0.024849 0.002467 -0.005730 Ang= 2.94 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652883606677 - Leave Link 401 at Thu May 23 14:23:03 2019, MaxMem= 671088640 cpu: 14.2 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.710616310695 - DIIS: error= 2.82D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.710616310695 IErMin= 1 ErrMin= 2.82D-03 - ErrMax= 2.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-03 BMatP= 3.78D-03 - IDIUse=3 WtCom= 9.72D-01 WtEn= 2.82D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.009 Goal= None Shift= 0.000 - Gap= 0.984 Goal= None Shift= 0.000 - GapD= 0.984 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.21D-04 MaxDP=2.72D-03 OVMax= 1.04D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711972354296 Delta-E= -0.001356043601 Rises=F Damp=F - DIIS: error= 5.42D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711972354296 IErMin= 2 ErrMin= 5.42D-04 - ErrMax= 5.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 3.78D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.42D-03 - Coeff-Com: -0.152D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.151D+00 0.115D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.70D-05 MaxDP=9.95D-04 DE=-1.36D-03 OVMax= 4.31D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712052771042 Delta-E= -0.000080416747 Rises=F Damp=F - DIIS: error= 2.46D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712052771042 IErMin= 3 ErrMin= 2.46D-04 - ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-05 BMatP= 1.41D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 - Coeff-Com: -0.738D-01 0.453D+00 0.621D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.736D-01 0.452D+00 0.622D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.05D-05 MaxDP=4.04D-04 DE=-8.04D-05 OVMax= 1.47D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.712060142429 Delta-E= -0.000007371387 Rises=F Damp=F - DIIS: error= 1.68D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712060142429 IErMin= 4 ErrMin= 1.68D-04 - ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 4.46D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 - Coeff-Com: 0.138D-01-0.171D+00 0.370D+00 0.787D+00 - Coeff-En: 0.000D+00 0.000D+00 0.938D-01 0.906D+00 - Coeff: 0.138D-01-0.170D+00 0.369D+00 0.787D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.89D-06 MaxDP=2.42D-04 DE=-7.37D-06 OVMax= 1.16D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -230.712073663806 Delta-E= -0.000013521377 Rises=F Damp=F - DIIS: error= 4.74D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712073663806 IErMin= 1 ErrMin= 4.74D-05 - ErrMax= 4.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.11D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.89D-06 MaxDP=2.42D-04 DE=-1.35D-05 OVMax= 4.55D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712074064232 Delta-E= -0.000000400426 Rises=F Damp=F - DIIS: error= 2.11D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712074064232 IErMin= 2 ErrMin= 2.11D-05 - ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 1.11D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.925D-01 0.908D+00 - Coeff: 0.925D-01 0.908D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.15D-06 MaxDP=4.65D-05 DE=-4.00D-07 OVMax= 2.27D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712074135348 Delta-E= -0.000000071116 Rises=F Damp=F - DIIS: error= 1.48D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712074135348 IErMin= 3 ErrMin= 1.48D-05 - ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 1.91D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.928D-01 0.515D+00 0.578D+00 - Coeff: -0.928D-01 0.515D+00 0.578D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.04D-07 MaxDP=2.61D-05 DE=-7.11D-08 OVMax= 1.26D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712074184016 Delta-E= -0.000000048667 Rises=F Damp=F - DIIS: error= 9.41D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712074184016 IErMin= 4 ErrMin= 9.41D-06 - ErrMax= 9.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 1.76D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.455D-01-0.645D-01 0.151D+00 0.959D+00 - Coeff: -0.455D-01-0.645D-01 0.151D+00 0.959D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.96D-07 MaxDP=1.87D-05 DE=-4.87D-08 OVMax= 1.16D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712074201577 Delta-E= -0.000000017561 Rises=F Damp=F - DIIS: error= 4.96D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712074201577 IErMin= 5 ErrMin= 4.96D-06 - ErrMax= 4.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-09 BMatP= 2.08D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.136D-01-0.219D+00-0.146D+00 0.458D+00 0.893D+00 - Coeff: 0.136D-01-0.219D+00-0.146D+00 0.458D+00 0.893D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.02D-07 MaxDP=1.86D-05 DE=-1.76D-08 OVMax= 1.09D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712074210362 Delta-E= -0.000000008785 Rises=F Damp=F - DIIS: error= 3.51D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712074210362 IErMin= 6 ErrMin= 3.51D-06 - ErrMax= 3.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 8.03D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.753D-02-0.265D-01-0.393D-01-0.307D-01 0.114D+00 0.975D+00 - Coeff: 0.753D-02-0.265D-01-0.393D-01-0.307D-01 0.114D+00 0.975D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.29D-07 MaxDP=1.24D-05 DE=-8.79D-09 OVMax= 7.89D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712074213709 Delta-E= -0.000000003347 Rises=F Damp=F - DIIS: error= 2.92D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712074213709 IErMin= 7 ErrMin= 2.92D-06 - ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-10 BMatP= 1.44D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.136D-01 0.135D+00 0.114D+00-0.187D+00-0.571D+00-0.112D+01 - Coeff-Com: 0.264D+01 - Coeff: -0.136D-01 0.135D+00 0.114D+00-0.187D+00-0.571D+00-0.112D+01 - Coeff: 0.264D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.63D-07 MaxDP=3.00D-05 DE=-3.35D-09 OVMax= 1.97D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712074219810 Delta-E= -0.000000006100 Rises=F Damp=F - DIIS: error= 1.72D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712074219810 IErMin= 8 ErrMin= 1.72D-06 - ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-10 BMatP= 9.48D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.142D-02-0.491D-01-0.282D-01 0.115D+00 0.204D+00-0.269D+00 - Coeff-Com: -0.129D+01 0.231D+01 - Coeff: 0.142D-02-0.491D-01-0.282D-01 0.115D+00 0.204D+00-0.269D+00 - Coeff: -0.129D+01 0.231D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.11D-07 MaxDP=3.73D-05 DE=-6.10D-09 OVMax= 2.50D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712074223403 Delta-E= -0.000000003593 Rises=F Damp=F - DIIS: error= 3.46D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712074223403 IErMin= 9 ErrMin= 3.46D-07 - ErrMax= 3.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-11 BMatP= 3.77D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.241D-02-0.300D-01-0.235D-01 0.493D-01 0.131D+00 0.176D+00 - Coeff-Com: -0.709D+00 0.369D+00 0.103D+01 - Coeff: 0.241D-02-0.300D-01-0.235D-01 0.493D-01 0.131D+00 0.176D+00 - Coeff: -0.709D+00 0.369D+00 0.103D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.65D-07 MaxDP=8.34D-06 DE=-3.59D-09 OVMax= 5.77D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712074223587 Delta-E= -0.000000000184 Rises=F Damp=F - DIIS: error= 8.16D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712074223587 IErMin=10 ErrMin= 8.16D-08 - ErrMax= 8.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 3.57D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.377D-04 0.535D-02 0.269D-02-0.147D-01-0.209D-01 0.618D-01 - Coeff-Com: 0.128D+00-0.314D+00 0.695D-01 0.108D+01 - Coeff: -0.377D-04 0.535D-02 0.269D-02-0.147D-01-0.209D-01 0.618D-01 - Coeff: 0.128D+00-0.314D+00 0.695D-01 0.108D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.17D-08 MaxDP=1.56D-06 DE=-1.84D-10 OVMax= 1.08D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712074223595 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 3.04D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712074223595 IErMin=11 ErrMin= 3.04D-08 - ErrMax= 3.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-13 BMatP= 3.62D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.309D-03 0.485D-02 0.358D-02-0.104D-01-0.200D-01 0.956D-03 - Coeff-Com: 0.112D+00-0.134D+00-0.769D-01 0.325D+00 0.795D+00 - Coeff: -0.309D-03 0.485D-02 0.358D-02-0.104D-01-0.200D-01 0.956D-03 - Coeff: 0.112D+00-0.134D+00-0.769D-01 0.325D+00 0.795D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.95D-09 MaxDP=1.93D-07 DE=-8.41D-12 OVMax= 1.17D-06 - - SCF Done: E(UM062X) = -230.712074224 A.U. after 15 cycles - NFock= 15 Conv=0.39D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - = 0.000000000000E+00 - KE= 2.294971154338D+02 PE=-7.845208473668D+02 EE= 2.026154536423D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:23:40 2019, MaxMem= 671088640 cpu: 508.2 elap: 36.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.95D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709744 working-precision words and 3274 shell-pairs - IPart= 0 NShTot= 3274 NBatch= 60 AvBLen= 54.6 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - IPart= 0 NShTot= 209 NBatch= 61 AvBLen= 3.4 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 4 NShTot= 179 NBatch= 35 AvBLen= 5.1 - IPart= 5 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 1 NShTot= 202 NBatch= 57 AvBLen= 3.5 - IPart= 18 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 10 NShTot= 163 NBatch= 26 AvBLen= 6.3 - IPart= 9 NShTot= 167 NBatch= 28 AvBLen= 6.0 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 6 NShTot= 173 NBatch= 31 AvBLen= 5.6 - IPart= 11 NShTot= 161 NBatch= 26 AvBLen= 6.2 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 17 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 13 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 7 NShTot= 170 NBatch= 28 AvBLen= 6.1 - IPart= 15 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 2 NShTot= 194 NBatch= 50 AvBLen= 3.9 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475374 working-precision words and 3147 shell-pairs - PRISM was handed 33475374 working-precision words and 3147 shell-pairs - PRISM was handed 33475374 working-precision words and 3147 shell-pairs - PRISM was handed 33475374 working-precision words and 3147 shell-pairs - PRISM was handed 33475374 working-precision words and 3147 shell-pairs - PRISM was handed 33475374 working-precision words and 3147 shell-pairs - PRISM was handed 33475374 working-precision words and 3147 shell-pairs - PRISM was handed 33475374 working-precision words and 3147 shell-pairs - PRISM was handed 33475374 working-precision words and 3147 shell-pairs - PRISM was handed 33475374 working-precision words and 3147 shell-pairs - PRISM was handed 33475374 working-precision words and 3147 shell-pairs - PRISM was handed 33475374 working-precision words and 3147 shell-pairs - PRISM was handed 33475374 working-precision words and 3147 shell-pairs - PRISM was handed 33475374 working-precision words and 3147 shell-pairs - PRISM was handed 33475374 working-precision words and 3147 shell-pairs - PRISM was handed 33475374 working-precision words and 3147 shell-pairs - PRISM was handed 33475374 working-precision words and 3147 shell-pairs - PRISM was handed 33475374 working-precision words and 3147 shell-pairs - PRISM was handed 33475374 working-precision words and 3147 shell-pairs - PRISM was handed 33475374 working-precision words and 3147 shell-pairs - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 2 NShTot= 2002 NBatch= 182 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 0 NShTot= 2079 NBatch= 189 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 3 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 13 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 15 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 9 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 10 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 1 NShTot= 2035 NBatch= 185 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -6.863029513841D-01 Y= 9.828561791434D-03 Z= 6.333874307987D-01 - I= 1 X= -4.742544506435D-02 Y= -5.726170458227D+00 Z= 7.598631797519D+00 - I= 2 X= -3.321824062720D+00 Y= 5.123463804445D+00 Z= -1.013616266750D+01 - I= 3 X= 2.619433920078D+00 Y= 2.355452702309D+00 Z= 6.978374081575D-01 - I= 4 X= 2.597974050413D+00 Y= -2.322503267004D+00 Z= -5.993726597365D-01 - I= 5 X= 2.491614640743D+00 Y= 1.000020248192D+00 Z= 1.411180511688D+00 - I= 6 X= -1.697459521016D+00 Y= 1.151658136329D+00 Z= 1.825710365428D+00 - I= 7 X= 7.050611194199D-02 Y= 2.000896668971D+00 Z= -2.142336026597D+00 - I= 8 X= 3.929635521124D-01 Y= -1.995521988218D+00 Z= 2.133705144038D+00 - I= 9 X= 2.279242964907D+00 Y= -9.882733026069D-01 Z= -1.707119466225D+00 - I= 10 X= -3.460059607568D+00 Y= 6.075619140556D-01 Z= 2.458025688243D+00 - I= 11 X= -1.924966603827D+00 Y= -1.206584458245D+00 Z= -1.540100095021D+00 - Leave Link 701 at Thu May 23 14:23:40 2019, MaxMem= 671088640 cpu: 5.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:23:40 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732327 working-precision words and 3277 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5371003 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471466 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471466 working-precision words and 3277 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471466 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471466 working-precision words and 3277 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471466 working-precision words and 3277 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471466 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471466 working-precision words and 3277 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471466 working-precision words and 3277 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471466 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471466 working-precision words and 3277 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471466 working-precision words and 3277 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471466 working-precision words and 3277 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471466 working-precision words and 3277 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471466 working-precision words and 3277 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471466 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471466 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471466 working-precision words and 3277 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471466 working-precision words and 3277 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471466 working-precision words and 3277 shell-pairs - PrismC was handed 33471466 working-precision words and 3277 shell-pairs - IPart= 16 NShTot= 225061 NShNF= 225061 NShFF= 0 MinMC= 7 - NShCPU= 225061 NBCPU= 5896 AvBCPU= 38.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 210666 NShNF= 210666 NShFF= 0 MinMC= 7 - NShCPU= 210666 NBCPU= 5106 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 213593 NShNF= 213593 NShFF= 0 MinMC= 7 - NShCPU= 213593 NBCPU= 4698 AvBCPU= 45.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 192136 NShNF= 192136 NShFF= 0 MinMC= 7 - NShCPU= 192136 NBCPU= 4786 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 217731 NShNF= 217731 NShFF= 0 MinMC= 7 - NShCPU= 217731 NBCPU= 4939 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 196404 NShNF= 196404 NShFF= 0 MinMC= 7 - NShCPU= 196404 NBCPU= 4800 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 212633 NShNF= 212633 NShFF= 0 MinMC= 7 - NShCPU= 212633 NBCPU= 5075 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 224361 NShNF= 224361 NShFF= 0 MinMC= 7 - NShCPU= 224361 NBCPU= 5304 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 206698 NShNF= 206698 NShFF= 0 MinMC= 7 - NShCPU= 206698 NBCPU= 4826 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 217215 NShNF= 217215 NShFF= 0 MinMC= 7 - NShCPU= 217215 NBCPU= 4817 AvBCPU= 45.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 211890 NShNF= 211890 NShFF= 0 MinMC= 7 - NShCPU= 211890 NBCPU= 4986 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 217863 NShNF= 217863 NShFF= 0 MinMC= 7 - NShCPU= 217863 NBCPU= 4608 AvBCPU= 47.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 214163 NShNF= 214163 NShFF= 0 MinMC= 7 - NShCPU= 214163 NBCPU= 4552 AvBCPU= 47.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 200650 NShNF= 200650 NShFF= 0 MinMC= 7 - NShCPU= 200650 NBCPU= 4712 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 204578 NShNF= 204578 NShFF= 0 MinMC= 7 - NShCPU= 204578 NBCPU= 4819 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 248234 NShNF= 248234 NShFF= 0 MinMC= 7 - NShCPU= 248234 NBCPU= 6912 AvBCPU= 35.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 209290 NShNF= 209290 NShFF= 0 MinMC= 7 - NShCPU= 209290 NBCPU= 4852 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 227855 NShNF= 227855 NShFF= 0 MinMC= 7 - NShCPU= 227855 NBCPU= 5409 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 214261 NShNF= 214261 NShFF= 0 MinMC= 7 - NShCPU= 214261 NBCPU= 4950 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 226441 NShNF= 226441 NShFF= 0 MinMC= 7 - NShCPU= 226441 NBCPU= 4844 AvBCPU= 46.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5780481 LenVP= 33471467 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 16 10559 of 12304 points in 12 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10568 of 11954 points in 13 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10332 of 11336 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10814 of 11666 points in 10 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11753 of 12670 points in 11 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10234 of 11280 points in 12 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10812 of 12046 points in 12 batches and 88 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10911 of 11870 points in 10 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10862 of 11294 points in 10 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9887 of 10676 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11284 of 12130 points in 11 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10891 of 11336 points in 8 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10782 of 11378 points in 10 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11535 of 12670 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 11872 of 13008 points in 12 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 12651 of 14462 points in 13 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 12203 of 13760 points in 12 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10862 of 11758 points in 11 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 13698 of 15374 points in 15 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 12460 of 14082 points in 14 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -6.863029513841D-01 Y= 9.828561791434D-03 Z= 6.333874307987D-01 - I= 1 X= -1.102894349294D-04 Y= 2.516181875762D-04 Z= -1.797650282231D-04 - I= 2 X= -1.540578883747D-04 Y= -8.872069173282D-05 Z= -1.503672469862D-04 - I= 3 X= 1.029487715587D-04 Y= 1.486942708206D-05 Z= 6.875571655585D-05 - I= 4 X= -4.955997433420D-05 Y= -7.215753309531D-05 Z= -9.411282094751D-05 - I= 5 X= -5.935648836619D-05 Y= -9.109297006260D-06 Z= 8.818073404382D-05 - I= 6 X= -2.247548137024D-05 Y= 5.786534812890D-05 Z= -2.583190111816D-05 - I= 7 X= 1.051804593050D-04 Y= -3.076546207570D-06 Z= 1.652315937850D-06 - I= 8 X= 5.880211175985D-05 Y= 3.525566437457D-06 Z= -8.051940590281D-06 - I= 9 X= -4.672560594088D-05 Y= 2.339462537881D-05 Z= -5.649284939002D-05 - I= 10 X= 1.233124545887D-04 Y= -1.428901441390D-04 Z= 2.301859969762D-04 - I= 11 X= 5.222107608471D-05 Y= -3.531894240738D-05 Z= 1.258470237004D-04 - Leave Link 703 at Thu May 23 14:23:45 2019, MaxMem= 671088640 cpu: 103.8 elap: 5.2 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-6.86302951D-01 9.82856179D-03 6.33387431D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000110289 0.000251618 -0.000179765 - 2 8 -0.000154058 -0.000088721 -0.000150367 - 3 6 0.000102949 0.000014869 0.000068756 - 4 6 -0.000049560 -0.000072158 -0.000094113 - 5 1 -0.000059356 -0.000009109 0.000088181 - 6 1 -0.000022475 0.000057865 -0.000025832 - 7 1 0.000105180 -0.000003077 0.000001652 - 8 1 0.000058802 0.000003526 -0.000008052 - 9 1 -0.000046726 0.000023395 -0.000056493 - 10 1 0.000123312 -0.000142890 0.000230186 - 11 1 0.000052221 -0.000035319 0.000125847 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000251618 RMS 0.000101344 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000072523 -0.000293896 0.000127108 - 2 8 -0.000185480 -0.000078569 -0.000116788 - 3 6 0.000110761 0.000051475 0.000025085 - 4 6 -0.000074250 -0.000038306 -0.000097671 - 5 1 -0.000049660 0.000075969 0.000056077 - 6 1 -0.000012140 -0.000054716 0.000037143 - 7 1 0.000101517 0.000006391 -0.000026991 - 8 1 0.000056886 -0.000006791 -0.000015899 - 9 1 -0.000046567 -0.000061250 -0.000001439 - 10 1 0.000114378 0.000274370 -0.000015750 - 11 1 0.000057078 0.000125323 0.000029125 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000293896 RMS 0.000101344 - Final forces over variables, Energy=-2.30712074D+02: - 5.69075272D-04-1.14599599D-04-1.66701443D-04-2.90379935D-04 - 1.38049950D-05 3.22842481D-04-1.31339666D-04-1.62279522D-05 - -2.56664577D-05-1.30086465D-04 1.05660141D-03-1.02868788D-03 - -4.39355219D-05-1.31742346D-04-1.09843318D-04 9.06786322D-05 - 1.02367206D-04 8.08700621D-05-2.31242413D-05 1.23333354D-04 - 2.15601388D-04-7.58579169D-04-7.60646842D-05 2.22898793D-04 - 2.96877170D-04-1.08035328D-03 1.88509450D-04-3.37561587D-04 - -1.92653213D-04 5.93620898D-05-7.24574484D-05-8.28663363D-05 - 9.30155924D-05-3.88039458D-05-4.92128337D-05 1.34799771D-04 - 2.98023294D-06-7.42865492D-06 1.72025833D-04 2.41900939D-06 - 1.82905203D-04 - Leave Link 716 at Thu May 23 14:23:46 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000418538 RMS 0.000130397 - Search for a saddle point. - Step number 55 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 53 54 55 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00091 0.00061 0.00150 0.00262 0.00562 - Eigenvalues --- 0.01714 0.02696 0.03668 0.04519 0.04557 - Eigenvalues --- 0.04700 0.09054 0.11528 0.11916 0.13059 - Eigenvalues --- 0.13867 0.16180 0.17364 0.29851 0.33729 - Eigenvalues --- 0.33922 0.34300 0.34904 0.35159 0.36645 - Eigenvalues --- 0.48706 0.52864 - Eigenvectors required to have negative eigenvalues: - D3 D1 D2 D15 D14 - 1 0.70589 0.49922 0.23208 -0.19304 -0.18910 - D13 A3 A16 R3 D6 - 1 -0.18099 -0.13571 -0.11108 -0.09890 -0.08022 - RFO step: Lambda0=3.541139137D-05 Lambda=-3.43833212D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.01309287 RMS(Int)= 0.00716970 - Iteration 2 RMS(Cart)= 0.00030589 RMS(Int)= 0.00009954 - Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00009939 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009939 - ITry= 1 IFail=0 DXMaxC= 2.88D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47295 -0.00010 0.00000 -0.00023 -0.00023 2.47272 - R2 1.83757 0.00003 0.00000 0.00005 0.00005 1.83762 - R3 5.08687 -0.00008 0.00000 0.02594 0.02594 5.11280 - R4 2.87905 -0.00010 0.00000 -0.00023 -0.00023 2.87882 - R5 2.05983 0.00001 0.00000 0.00003 0.00003 2.05987 - R6 2.05865 -0.00002 0.00000 0.00002 0.00002 2.05867 - R7 2.05918 0.00001 0.00000 -0.00011 -0.00011 2.05906 - R8 2.05964 0.00000 0.00000 0.00002 0.00002 2.05966 - R9 2.05964 0.00001 0.00000 -0.00000 -0.00000 2.05964 - R10 2.05747 -0.00007 0.00000 0.00013 0.00013 2.05760 - A1 1.84714 -0.00008 0.00000 0.00318 0.00277 1.84992 - A2 1.31505 -0.00025 0.00000 -0.00009 -0.00049 1.31456 - A3 3.11523 0.00042 0.00000 -0.00716 -0.00742 3.10781 - A4 1.94494 -0.00001 0.00000 -0.00051 -0.00051 1.94443 - A5 1.93682 -0.00006 0.00000 -0.00006 -0.00006 1.93675 - A6 1.93883 0.00001 0.00000 0.00040 0.00040 1.93923 - A7 1.88216 0.00005 0.00000 0.00020 0.00020 1.88236 - A8 1.88198 0.00001 0.00000 -0.00005 -0.00005 1.88193 - A9 1.87634 0.00001 0.00000 0.00004 0.00004 1.87637 - A10 1.94108 0.00009 0.00000 0.00013 0.00013 1.94121 - A11 1.94060 0.00008 0.00000 -0.00014 -0.00014 1.94046 - A12 1.93345 -0.00036 0.00000 0.00037 0.00037 1.93381 - A13 1.87982 -0.00004 0.00000 -0.00025 -0.00025 1.87957 - A14 1.88187 0.00014 0.00000 -0.00039 -0.00039 1.88148 - A15 1.88458 0.00011 0.00000 0.00026 0.00026 1.88485 - A16 2.02936 -0.00021 0.00000 -0.01857 -0.01857 2.01079 - D1 -2.46587 0.00014 0.00000 0.15409 0.15416 -2.31171 - D2 2.13291 -0.00034 0.00000 0.00374 0.00382 2.13673 - D3 -0.33744 -0.00013 0.00000 0.15572 0.15564 -0.18179 - D4 1.04367 0.00008 0.00000 0.00134 0.00134 1.04501 - D5 -1.05116 0.00002 0.00000 0.00167 0.00167 -1.04949 - D6 3.13630 0.00007 0.00000 0.00118 0.00118 3.13748 - D7 -1.05415 0.00006 0.00000 0.00148 0.00148 -1.05268 - D8 3.13421 0.00000 0.00000 0.00180 0.00180 3.13600 - D9 1.03847 0.00006 0.00000 0.00131 0.00131 1.03979 - D10 -3.14056 0.00009 0.00000 0.00121 0.00121 -3.13935 - D11 1.04780 0.00003 0.00000 0.00153 0.00153 1.04933 - D12 -1.04793 0.00008 0.00000 0.00105 0.00105 -1.04688 - D13 -0.92111 -0.00003 0.00000 -0.01060 -0.01060 -0.93171 - D14 1.20659 -0.00005 0.00000 -0.01046 -0.01046 1.19613 - D15 -3.04999 0.00003 0.00000 -0.01082 -0.01082 -3.06081 - Item Value Threshold Converged? - Maximum Force 0.000419 0.000450 YES - RMS Force 0.000130 0.000300 YES - Maximum Displacement 0.028777 0.001800 NO - RMS Displacement 0.013099 0.001200 NO - Predicted change in Energy= 5.386937D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:23:46 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.438958 -0.575897 -0.487432 - 2 8 0 1.480728 0.724317 -0.346378 - 3 6 0 -1.882332 0.168256 -0.355046 - 4 6 0 -1.505952 -0.351419 1.026635 - 5 1 0 -2.878754 -0.163478 -0.647059 - 6 1 0 -1.178942 -0.183653 -1.108832 - 7 1 0 -1.872553 1.257520 -0.380700 - 8 1 0 -1.512958 -1.440985 1.053769 - 9 1 0 -2.204367 0.003269 1.784478 - 10 1 0 2.117517 -0.795614 -1.148413 - 11 1 0 -0.507963 -0.017889 1.306525 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308510 0.000000 - 3 C 3.406209 3.408731 0.000000 - 4 C 3.318929 3.458703 1.523406 0.000000 - 5 H 4.340300 4.459111 1.090035 2.172823 0.000000 - 6 H 2.719080 2.911973 1.089399 2.166864 1.761534 - 7 H 3.786676 3.395581 1.089610 2.168796 1.761427 - 8 H 3.440565 3.951088 2.170450 1.089926 2.527892 - 9 H 4.332532 4.317451 2.169905 1.089914 2.528829 - 10 H 0.972426 1.832744 4.190140 4.249432 5.060995 - 11 H 2.705579 2.690325 2.164338 1.088836 3.075441 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757342 0.000000 - 8 H 2.523746 3.077164 0.000000 - 9 H 3.075334 2.524132 1.760072 0.000000 - 10 H 3.353015 4.552516 4.294934 5.283819 0.000000 - 11 H 2.512298 2.517043 1.760427 1.762576 3.677597 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 7.22D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.623926 -0.305762 0.504707 - 2 8 0 -1.668819 0.312840 -0.647471 - 3 6 0 1.604897 0.736260 0.202794 - 4 6 0 1.593934 -0.737133 -0.184191 - 5 1 0 2.508994 0.996285 0.753403 - 6 1 0 0.749251 0.980630 0.831239 - 7 1 0 1.556515 1.374056 -0.679320 - 8 1 0 1.639999 -1.376879 0.697026 - 9 1 0 2.445669 -0.984224 -0.817758 - 10 1 0 -2.436749 -0.054391 0.975604 - 11 1 0 0.685296 -0.986864 -0.729696 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.6798455 2.6914504 2.5798414 - Leave Link 202 at Thu May 23 14:23:46 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.7509889869 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:23:46 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.18D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:23:46 2019, MaxMem= 671088640 cpu: 7.1 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:23:46 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999996 -0.002689 0.000552 -0.000660 Ang= -0.32 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652889178177 - Leave Link 401 at Thu May 23 14:23:47 2019, MaxMem= 671088640 cpu: 12.9 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.711931095513 - DIIS: error= 9.46D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711931095513 IErMin= 1 ErrMin= 9.46D-04 - ErrMax= 9.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-04 BMatP= 4.29D-04 - IDIUse=3 WtCom= 9.91D-01 WtEn= 9.46D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.009 Goal= None Shift= 0.000 - Gap= 0.984 Goal= None Shift= 0.000 - RMSDP=4.06D-05 MaxDP=8.52D-04 OVMax= 3.08D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.712057973804 Delta-E= -0.000126878291 Rises=F Damp=F - DIIS: error= 1.33D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712057973804 IErMin= 2 ErrMin= 1.33D-04 - ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-06 BMatP= 4.29D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 - Coeff-Com: -0.126D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.126D+00 0.113D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.06D-05 MaxDP=2.36D-04 DE=-1.27D-04 OVMax= 1.19D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712064231816 Delta-E= -0.000006258012 Rises=F Damp=F - DIIS: error= 3.82D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712064231816 IErMin= 3 ErrMin= 3.82D-05 - ErrMax= 3.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-07 BMatP= 9.97D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.726D-02-0.160D+00 0.115D+01 - Coeff: 0.726D-02-0.160D+00 0.115D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.79D-06 MaxDP=1.40D-04 DE=-6.26D-06 OVMax= 1.03D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -230.712069447489 Delta-E= -0.000005215672 Rises=F Damp=F - DIIS: error= 3.48D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712069447489 IErMin= 1 ErrMin= 3.48D-05 - ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-07 BMatP= 9.11D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.79D-06 MaxDP=1.40D-04 DE=-5.22D-06 OVMax= 7.63D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.712069861137 Delta-E= -0.000000413649 Rises=F Damp=F - DIIS: error= 3.71D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712069861137 IErMin= 1 ErrMin= 3.48D-05 - ErrMax= 3.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-07 BMatP= 9.11D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.391D+00 0.609D+00 - Coeff: 0.391D+00 0.609D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.53D-06 MaxDP=8.07D-05 DE=-4.14D-07 OVMax= 4.15D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712070074957 Delta-E= -0.000000213820 Rises=F Damp=F - DIIS: error= 2.98D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712070074957 IErMin= 3 ErrMin= 2.98D-05 - ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 5.55D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.787D-01 0.361D+00 0.718D+00 - Coeff: -0.787D-01 0.361D+00 0.718D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.70D-06 MaxDP=8.86D-05 DE=-2.14D-07 OVMax= 5.73D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712070312900 Delta-E= -0.000000237943 Rises=F Damp=F - DIIS: error= 2.68D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712070312900 IErMin= 4 ErrMin= 2.68D-05 - ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-08 BMatP= 2.49D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.265D-01-0.592D+00-0.952D+00 0.252D+01 - Coeff: 0.265D-01-0.592D+00-0.952D+00 0.252D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.30D-06 MaxDP=2.23D-04 DE=-2.38D-07 OVMax= 1.51D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712070759194 Delta-E= -0.000000446294 Rises=F Damp=F - DIIS: error= 1.89D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712070759194 IErMin= 5 ErrMin= 1.89D-05 - ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-08 BMatP= 8.08D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.962D-01-0.732D+00-0.134D+01 0.141D+01 0.157D+01 - Coeff: 0.962D-01-0.732D+00-0.134D+01 0.141D+01 0.157D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.55D-06 MaxDP=3.40D-04 DE=-4.46D-07 OVMax= 2.30D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712071119218 Delta-E= -0.000000360024 Rises=F Damp=F - DIIS: error= 6.22D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712071119218 IErMin= 6 ErrMin= 6.22D-06 - ErrMax= 6.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-09 BMatP= 4.43D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.205D-02 0.119D+00 0.171D+00-0.630D+00 0.134D+00 0.120D+01 - Coeff: 0.205D-02 0.119D+00 0.171D+00-0.630D+00 0.134D+00 0.120D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.22D-06 MaxDP=1.22D-04 DE=-3.60D-07 OVMax= 7.81D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712071154189 Delta-E= -0.000000034970 Rises=F Damp=F - DIIS: error= 1.48D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712071154189 IErMin= 7 ErrMin= 1.48D-06 - ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-10 BMatP= 6.13D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.165D-01 0.149D+00 0.269D+00-0.367D+00-0.250D+00 0.224D+00 - Coeff-Com: 0.991D+00 - Coeff: -0.165D-01 0.149D+00 0.269D+00-0.367D+00-0.250D+00 0.224D+00 - Coeff: 0.991D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.84D-07 MaxDP=2.73D-05 DE=-3.50D-08 OVMax= 1.67D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712071156007 Delta-E= -0.000000001819 Rises=F Damp=F - DIIS: error= 6.63D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712071156007 IErMin= 8 ErrMin= 6.63D-07 - ErrMax= 6.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-11 BMatP= 8.46D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.112D-02-0.687D-02-0.656D-02 0.541D-01-0.217D-01-0.139D+00 - Coeff-Com: 0.339D-01 0.109D+01 - Coeff: -0.112D-02-0.687D-02-0.656D-02 0.541D-01-0.217D-01-0.139D+00 - Coeff: 0.339D-01 0.109D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.09D-08 MaxDP=3.90D-06 DE=-1.82D-09 OVMax= 2.12D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712071156111 Delta-E= -0.000000000104 Rises=F Damp=F - DIIS: error= 2.44D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712071156111 IErMin= 9 ErrMin= 2.44D-07 - ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 9.43D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.204D-02-0.237D-01-0.403D-01 0.694D-01 0.307D-01-0.772D-01 - Coeff-Com: -0.148D+00 0.371D+00 0.817D+00 - Coeff: 0.204D-02-0.237D-01-0.403D-01 0.694D-01 0.307D-01-0.772D-01 - Coeff: -0.148D+00 0.371D+00 0.817D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.56D-08 MaxDP=6.92D-07 DE=-1.04D-10 OVMax= 3.85D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712071156125 Delta-E= -0.000000000014 Rises=F Damp=F - DIIS: error= 7.31D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712071156125 IErMin=10 ErrMin= 7.31D-08 - ErrMax= 7.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 2.31D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.176D-03 0.360D-03 0.102D-02-0.768D-02 0.375D-02 0.211D-01 - Coeff-Com: -0.145D-01-0.149D+00 0.400D-01 0.110D+01 - Coeff: 0.176D-03 0.360D-03 0.102D-02-0.768D-02 0.375D-02 0.211D-01 - Coeff: -0.145D-01-0.149D+00 0.400D-01 0.110D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.33D-09 MaxDP=3.42D-07 DE=-1.40D-11 OVMax= 1.58D-06 - - SCF Done: E(UM062X) = -230.712071156 A.U. after 13 cycles - NFock= 13 Conv=0.73D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - = 0.000000000000E+00 - KE= 2.294970231914D+02 PE=-7.846298620930D+02 EE= 2.026697787586D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:24:22 2019, MaxMem= 671088640 cpu: 497.3 elap: 34.7 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 7.33D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709744 working-precision words and 3274 shell-pairs - IPart= 0 NShTot= 3274 NBatch= 60 AvBLen= 54.6 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461365 working-precision words and 3389 shell-pairs - PRISM was handed 33461365 working-precision words and 3389 shell-pairs - PRISM was handed 33461365 working-precision words and 3389 shell-pairs - PRISM was handed 33461365 working-precision words and 3389 shell-pairs - PRISM was handed 33461365 working-precision words and 3389 shell-pairs - PRISM was handed 33461365 working-precision words and 3389 shell-pairs - PRISM was handed 33461365 working-precision words and 3389 shell-pairs - PRISM was handed 33461365 working-precision words and 3389 shell-pairs - PRISM was handed 33461365 working-precision words and 3389 shell-pairs - PRISM was handed 33461365 working-precision words and 3389 shell-pairs - PRISM was handed 33461365 working-precision words and 3389 shell-pairs - PRISM was handed 33461365 working-precision words and 3389 shell-pairs - PRISM was handed 33461365 working-precision words and 3389 shell-pairs - PRISM was handed 33461365 working-precision words and 3389 shell-pairs - PRISM was handed 33461365 working-precision words and 3389 shell-pairs - PRISM was handed 33461365 working-precision words and 3389 shell-pairs - PRISM was handed 33461365 working-precision words and 3389 shell-pairs - PRISM was handed 33461365 working-precision words and 3389 shell-pairs - PRISM was handed 33461365 working-precision words and 3389 shell-pairs - PRISM was handed 33461365 working-precision words and 3389 shell-pairs - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 5 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 4 NShTot= 180 NBatch= 37 AvBLen= 4.9 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 18 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 0 NShTot= 209 NBatch= 61 AvBLen= 3.4 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 1 NShTot= 202 NBatch= 57 AvBLen= 3.5 - IPart= 9 NShTot= 167 NBatch= 28 AvBLen= 6.0 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 6 NShTot= 173 NBatch= 31 AvBLen= 5.6 - IPart= 14 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 15 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 10 NShTot= 163 NBatch= 26 AvBLen= 6.3 - IPart= 11 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 8 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 2 NShTot= 194 NBatch= 50 AvBLen= 3.9 - IPart= 7 NShTot= 170 NBatch= 28 AvBLen= 6.1 - IPart= 13 NShTot= 159 NBatch= 25 AvBLen= 6.4 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475332 working-precision words and 3148 shell-pairs - PRISM was handed 33475332 working-precision words and 3148 shell-pairs - PRISM was handed 33475332 working-precision words and 3148 shell-pairs - PRISM was handed 33475332 working-precision words and 3148 shell-pairs - PRISM was handed 33475332 working-precision words and 3148 shell-pairs - PRISM was handed 33475332 working-precision words and 3148 shell-pairs - PRISM was handed 33475332 working-precision words and 3148 shell-pairs - PRISM was handed 33475332 working-precision words and 3148 shell-pairs - PRISM was handed 33475332 working-precision words and 3148 shell-pairs - PRISM was handed 33475332 working-precision words and 3148 shell-pairs - PRISM was handed 33475332 working-precision words and 3148 shell-pairs - PRISM was handed 33475332 working-precision words and 3148 shell-pairs - PRISM was handed 33475332 working-precision words and 3148 shell-pairs - PRISM was handed 33475332 working-precision words and 3148 shell-pairs - PRISM was handed 33475332 working-precision words and 3148 shell-pairs - PRISM was handed 33475332 working-precision words and 3148 shell-pairs - PRISM was handed 33475332 working-precision words and 3148 shell-pairs - PRISM was handed 33475332 working-precision words and 3148 shell-pairs - PRISM was handed 33475332 working-precision words and 3148 shell-pairs - PRISM was handed 33475332 working-precision words and 3148 shell-pairs - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 18 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 9 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 7 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 8 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 3 NShTot= 1925 NBatch= 175 AvBLen= 11.0 - IPart= 0 NShTot= 2101 NBatch= 191 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 16 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 10 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -6.817906465395D-01 Y= 7.002573627941D-03 Z= 6.373507487877D-01 - I= 1 X= -6.524826761491D-02 Y= -5.822467693550D+00 Z= 7.528634193794D+00 - I= 2 X= -3.339948725057D+00 Y= 5.211521910072D+00 Z= -1.009550301780D+01 - I= 3 X= 2.621530682121D+00 Y= 2.357101744257D+00 Z= 7.090188011935D-01 - I= 4 X= 2.602502733220D+00 Y= -2.316609650907D+00 Z= -6.085473750152D-01 - I= 5 X= 2.468083581481D+00 Y= 9.972023365259D-01 Z= 1.453463895741D+00 - I= 6 X= -1.726484557223D+00 Y= 1.145855179487D+00 Z= 1.795551374732D+00 - I= 7 X= 1.029723662116D-01 Y= 2.009563089999D+00 Z= -2.137254884486D+00 - I= 8 X= 3.574335119744D-01 Y= -2.004852280822D+00 Z= 2.128412414072D+00 - I= 9 X= 2.312406012469D+00 Y= -9.780936826368D-01 Z= -1.671054929633D+00 - I= 10 X= -3.436819629814D+00 Y= 6.025715766495D-01 Z= 2.484109066682D+00 - I= 11 X= -1.896427707768D+00 Y= -1.201792529076D+00 Z= -1.586829539276D+00 - Leave Link 701 at Thu May 23 14:24:22 2019, MaxMem= 671088640 cpu: 6.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:24:22 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732313 working-precision words and 3277 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5371003 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471458 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471458 working-precision words and 3277 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471458 working-precision words and 3277 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471458 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471458 working-precision words and 3277 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471458 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471458 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471458 working-precision words and 3277 shell-pairs - PrismC was handed 33471458 working-precision words and 3277 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471458 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471458 working-precision words and 3277 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471458 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471458 working-precision words and 3277 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471458 working-precision words and 3277 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471458 working-precision words and 3277 shell-pairs - PrismC was handed 33471458 working-precision words and 3277 shell-pairs - PrismC was handed 33471458 working-precision words and 3277 shell-pairs - PrismC was handed 33471458 working-precision words and 3277 shell-pairs - PrismC was handed 33471458 working-precision words and 3277 shell-pairs - PrismC was handed 33471458 working-precision words and 3277 shell-pairs - IPart= 15 NShTot= 205052 NShNF= 205052 NShFF= 0 MinMC= 7 - NShCPU= 205052 NBCPU= 4958 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 226767 NShNF= 226767 NShFF= 0 MinMC= 7 - NShCPU= 226767 NBCPU= 4917 AvBCPU= 46.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 217663 NShNF= 217663 NShFF= 0 MinMC= 7 - NShCPU= 217663 NBCPU= 4951 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 207750 NShNF= 207750 NShFF= 0 MinMC= 7 - NShCPU= 207750 NBCPU= 4845 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 202325 NShNF= 202325 NShFF= 0 MinMC= 7 - NShCPU= 202325 NBCPU= 5364 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 208035 NShNF= 208035 NShFF= 0 MinMC= 7 - NShCPU= 208035 NBCPU= 5413 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 252073 NShNF= 252073 NShFF= 0 MinMC= 7 - NShCPU= 252073 NBCPU= 5277 AvBCPU= 47.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 208712 NShNF= 208712 NShFF= 0 MinMC= 7 - NShCPU= 208712 NBCPU= 4845 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 213463 NShNF= 213463 NShFF= 0 MinMC= 7 - NShCPU= 213463 NBCPU= 4895 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 206830 NShNF= 206830 NShFF= 0 MinMC= 7 - NShCPU= 206830 NBCPU= 5022 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 174863 NShNF= 174863 NShFF= 0 MinMC= 7 - NShCPU= 174863 NBCPU= 4622 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 207386 NShNF= 207386 NShFF= 0 MinMC= 7 - NShCPU= 207386 NBCPU= 5164 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 227484 NShNF= 227484 NShFF= 0 MinMC= 7 - NShCPU= 227484 NBCPU= 5304 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 222465 NShNF= 222465 NShFF= 0 MinMC= 7 - NShCPU= 222465 NBCPU= 5092 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 219349 NShNF= 219349 NShFF= 0 MinMC= 7 - NShCPU= 219349 NBCPU= 5162 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 209450 NShNF= 209450 NShFF= 0 MinMC= 7 - NShCPU= 209450 NBCPU= 5060 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 204715 NShNF= 204715 NShFF= 0 MinMC= 7 - NShCPU= 204715 NBCPU= 4921 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 211679 NShNF= 211679 NShFF= 0 MinMC= 7 - NShCPU= 211679 NBCPU= 4821 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 217570 NShNF= 217570 NShFF= 0 MinMC= 7 - NShCPU= 217570 NBCPU= 5168 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 252957 NShNF= 252957 NShFF= 0 MinMC= 7 - NShCPU= 252957 NBCPU= 5178 AvBCPU= 48.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5780481 LenVP= 33471459 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 2 10971 of 12544 points in 13 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 9956 of 10732 points in 10 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 18852 of 20790 points in 20 batches and 126 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10384 of 11140 points in 10 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10637 of 12060 points in 12 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10982 of 12524 points in 11 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9159 of 10072 points in 10 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11339 of 12206 points in 9 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10208 of 10838 points in 10 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11055 of 11672 points in 10 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10560 of 11638 points in 12 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11550 of 12678 points in 11 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10558 of 11350 points in 12 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10377 of 11700 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10559 of 11168 points in 9 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11118 of 12270 points in 11 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11178 of 12334 points in 11 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10356 of 11630 points in 12 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 13036 of 14230 points in 12 batches and 89 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 12154 of 13478 points in 13 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -6.817906465395D-01 Y= 7.002573627941D-03 Z= 6.373507487877D-01 - I= 1 X= -4.156614910974D-04 Y= 5.297022415558D-04 Z= -2.803928635657D-04 - I= 2 X= 5.757640989490D-05 Y= -1.272817257369D-04 Z= -3.012852203028D-04 - I= 3 X= 7.484268101221D-05 Y= -1.002055816590D-05 Z= -5.244176188324D-05 - I= 4 X= -2.161531980160D-05 Y= -1.321411116528D-06 Z= -6.058058105285D-05 - I= 5 X= -4.499501434729D-05 Y= -3.734271425448D-05 Z= 8.411967134503D-05 - I= 6 X= -8.003554485247D-05 Y= 4.070403374112D-05 Z= -6.156176616923D-06 - I= 7 X= 1.019035106656D-04 Y= -6.382393457294D-06 Z= 4.441806585787D-05 - I= 8 X= 6.734538748948D-05 Y= -2.266977505450D-05 Z= -2.199798133296D-05 - I= 9 X= -2.377334556236D-05 Y= 3.372702588689D-05 Z= -2.113375165402D-05 - I= 10 X= 2.344446265137D-04 Y= -3.370533587570D-04 Z= 5.016173601664D-04 - I= 11 X= 4.996810008473D-05 Y= -6.206136459808D-05 Z= 1.138332389983D-04 - Leave Link 703 at Thu May 23 14:24:28 2019, MaxMem= 671088640 cpu: 117.0 elap: 5.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-6.81790647D-01 7.00257363D-03 6.37350749D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000415661 0.000529702 -0.000280393 - 2 8 0.000057576 -0.000127282 -0.000301285 - 3 6 0.000074843 -0.000010021 -0.000052442 - 4 6 -0.000021615 -0.000001321 -0.000060581 - 5 1 -0.000044995 -0.000037343 0.000084120 - 6 1 -0.000080036 0.000040704 -0.000006156 - 7 1 0.000101904 -0.000006382 0.000044418 - 8 1 0.000067345 -0.000022670 -0.000021998 - 9 1 -0.000023773 0.000033727 -0.000021134 - 10 1 0.000234445 -0.000337053 0.000501617 - 11 1 0.000049968 -0.000062061 0.000113833 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000529702 RMS 0.000185295 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000319778 -0.000544210 0.000365454 - 2 8 -0.000006732 -0.000173511 -0.000283085 - 3 6 0.000064291 -0.000035162 -0.000055518 - 4 6 -0.000028232 -0.000049688 -0.000029546 - 5 1 -0.000042028 0.000089033 0.000028318 - 6 1 -0.000069405 -0.000030610 0.000048440 - 7 1 0.000102495 0.000043191 -0.000005232 - 8 1 0.000057785 -0.000003169 -0.000046734 - 9 1 -0.000018130 -0.000037267 0.000020780 - 10 1 0.000211687 0.000611032 -0.000044916 - 11 1 0.000048047 0.000130360 0.000002041 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000611032 RMS 0.000185295 - Final forces over variables, Energy=-2.30712071D+02: - -9.76340692D-05 3.18041605D-05-7.79735402D-05-9.54058592D-05 - 8.89313814D-06-1.58212395D-05 8.88794087D-06 4.52086922D-06 - 8.08199661D-06-6.79911462D-05-8.41682190D-05-2.45866333D-04 - 4.18537919D-04-6.24322587D-06-6.49157981D-05 5.93345185D-06 - 5.04330477D-05 8.76329407D-06 9.76382198D-06 9.48995437D-05 - 7.56214571D-05-3.61885618D-04-4.09167869D-05 1.37584306D-04 - 1.05957729D-04-2.12216029D-04 1.39490449D-04-3.42318189D-04 - -1.34082890D-04 7.89888682D-05 1.61573416D-05 7.40543362D-05 - 6.32466787D-05 4.15152140D-07 5.83121467D-05 8.99246446D-05 - 2.70931180D-05 8.49901126D-05-2.89622926D-05-4.53968991D-05 - 3.28702605D-05 - Leave Link 716 at Thu May 23 14:24:28 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000599899 RMS 0.000144525 - Search for a saddle point. - Step number 56 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 54 55 56 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00022 0.00000 0.00096 0.00244 0.00632 - Eigenvalues --- 0.01872 0.02652 0.03677 0.04519 0.04557 - Eigenvalues --- 0.04695 0.09054 0.11528 0.11916 0.13021 - Eigenvalues --- 0.13798 0.16180 0.17361 0.29851 0.33729 - Eigenvalues --- 0.33922 0.34301 0.34904 0.35159 0.36645 - Eigenvalues --- 0.48697 0.52855 - Eigenvectors required to have negative eigenvalues: - D3 D2 D15 D14 D13 - 1 -0.46948 -0.41462 0.38387 0.38347 0.36638 - R3 A16 A3 D6 D12 - 1 0.34101 0.09994 0.08463 0.07820 0.07600 - RFO step: Lambda0=1.131978616D-04 Lambda=-1.01869339D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.07795641 RMS(Int)= 0.11588688 - Iteration 2 RMS(Cart)= 0.00898343 RMS(Int)= 0.07212583 - Iteration 3 RMS(Cart)= 0.00361872 RMS(Int)= 0.02837942 - Iteration 4 RMS(Cart)= 0.00202547 RMS(Int)= 0.00143236 - Iteration 5 RMS(Cart)= 0.00029534 RMS(Int)= 0.00141875 - Iteration 6 RMS(Cart)= 0.00000101 RMS(Int)= 0.00141875 - Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00141875 - ITry= 1 IFail=0 DXMaxC= 2.18D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47272 -0.00020 0.00000 0.00001 0.00001 2.47274 - R2 1.83762 0.00004 0.00000 0.00005 0.00005 1.83767 - R3 5.11280 -0.00008 0.00000 -0.04151 -0.04151 5.07129 - R4 2.87882 -0.00001 0.00000 0.00010 0.00010 2.87892 - R5 2.05987 0.00000 0.00000 -0.00004 -0.00004 2.05983 - R6 2.05867 -0.00007 0.00000 0.00019 0.00019 2.05886 - R7 2.05906 0.00004 0.00000 0.00002 0.00002 2.05908 - R8 2.05966 0.00000 0.00000 0.00006 0.00006 2.05972 - R9 2.05964 0.00001 0.00000 -0.00003 -0.00003 2.05961 - R10 2.05760 -0.00005 0.00000 -0.00018 -0.00018 2.05742 - A1 1.84992 -0.00042 0.00000 -0.00330 -0.00970 1.84022 - A2 1.31456 0.00001 0.00000 -0.00164 -0.00805 1.30651 - A3 3.10781 0.00060 0.00000 -0.01628 -0.01697 3.09084 - A4 1.94443 0.00003 0.00000 0.00015 0.00015 1.94458 - A5 1.93675 -0.00002 0.00000 0.00022 0.00022 1.93697 - A6 1.93923 -0.00004 0.00000 0.00033 0.00033 1.93956 - A7 1.88236 0.00001 0.00000 0.00004 0.00004 1.88239 - A8 1.88193 0.00000 0.00000 -0.00057 -0.00057 1.88136 - A9 1.87637 0.00001 0.00000 -0.00021 -0.00021 1.87616 - A10 1.94121 0.00005 0.00000 -0.00099 -0.00099 1.94022 - A11 1.94046 0.00004 0.00000 0.00072 0.00072 1.94119 - A12 1.93381 -0.00021 0.00000 0.00033 0.00033 1.93414 - A13 1.87957 -0.00001 0.00000 0.00045 0.00045 1.88002 - A14 1.88148 0.00010 0.00000 -0.00199 -0.00199 1.87949 - A15 1.88485 0.00002 0.00000 0.00147 0.00147 1.88631 - A16 2.01079 0.00001 0.00000 -0.02250 -0.02250 1.98829 - D1 -2.31171 0.00012 0.00000 0.64671 0.64639 -1.66532 - D2 2.13673 -0.00035 0.00000 0.07966 0.07966 2.21639 - D3 -0.18179 -0.00010 0.00000 0.71907 0.71906 0.53727 - D4 1.04501 0.00007 0.00000 0.00131 0.00131 1.04632 - D5 -1.04949 0.00002 0.00000 0.00092 0.00092 -1.04857 - D6 3.13748 0.00010 0.00000 -0.00163 -0.00163 3.13585 - D7 -1.05268 0.00005 0.00000 0.00101 0.00101 -1.05166 - D8 3.13600 -0.00001 0.00000 0.00062 0.00062 3.13663 - D9 1.03979 0.00008 0.00000 -0.00193 -0.00193 1.03786 - D10 -3.13935 0.00007 0.00000 0.00092 0.00092 -3.13843 - D11 1.04933 0.00002 0.00000 0.00053 0.00053 1.04986 - D12 -1.04688 0.00010 0.00000 -0.00202 -0.00202 -1.04891 - D13 -0.93171 -0.00007 0.00000 -0.12885 -0.12885 -1.06056 - D14 1.19613 -0.00007 0.00000 -0.13116 -0.13116 1.06497 - D15 -3.06081 -0.00001 0.00000 -0.13090 -0.13091 3.09147 - Item Value Threshold Converged? - Maximum Force 0.000600 0.000450 NO - RMS Force 0.000145 0.000300 YES - Maximum Displacement 0.218354 0.001800 NO - RMS Displacement 0.076225 0.001200 NO - Predicted change in Energy=-8.455409D-06 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:24:28 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.449959 -0.616537 -0.442011 - 2 8 0 1.516967 0.686516 -0.343145 - 3 6 0 -1.921355 0.189445 -0.356261 - 4 6 0 -1.480426 -0.336235 1.003951 - 5 1 0 -2.898383 -0.203719 -0.637270 - 6 1 0 -1.211451 -0.093695 -1.132716 - 7 1 0 -1.988101 1.277016 -0.354221 - 8 1 0 -1.410379 -1.423936 1.001679 - 9 1 0 -2.185415 -0.050900 1.784626 - 10 1 0 2.123524 -0.861231 -1.099352 - 11 1 0 -0.501560 0.057704 1.272267 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308515 0.000000 - 3 C 3.467379 3.474091 0.000000 - 4 C 3.279715 3.441664 1.523461 0.000000 - 5 H 4.372256 4.513795 1.090013 2.172964 0.000000 - 6 H 2.798846 2.945576 1.089502 2.167145 1.761622 - 7 H 3.926003 3.554478 1.089619 2.169088 1.761052 - 8 H 3.304189 3.851223 2.169814 1.089957 2.527695 - 9 H 4.300442 4.333454 2.170458 1.089898 2.529280 - 10 H 0.972452 1.826275 4.244662 4.205706 5.085804 - 11 H 2.683612 2.660717 2.164550 1.088742 3.075619 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757295 0.000000 - 8 H 2.522846 3.076909 0.000000 - 9 H 3.075926 2.525264 1.760374 0.000000 - 10 H 3.422321 4.693908 4.149631 5.247945 0.000000 - 11 H 2.512132 2.518330 1.759099 1.763427 3.655145 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 6.11D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.628774 -0.322455 0.490267 - 2 8 0 -1.684447 0.362921 -0.623003 - 3 6 0 1.668320 0.715206 0.216139 - 4 6 0 1.548073 -0.743156 -0.207718 - 5 1 0 2.561393 0.882329 0.818317 - 6 1 0 0.805392 1.022407 0.806052 - 7 1 0 1.723397 1.372940 -0.650821 - 8 1 0 1.489728 -1.401398 0.659069 - 9 1 0 2.407134 -1.053264 -0.802466 - 10 1 0 -2.429997 -0.078808 0.984577 - 11 1 0 0.650361 -0.900232 -0.803368 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7140023 2.6696823 2.5490110 - Leave Link 202 at Thu May 23 14:24:28 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.5482088214 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:24:28 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:24:28 2019, MaxMem= 671088640 cpu: 5.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:24:28 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999808 -0.017235 -0.001217 0.009283 Ang= -2.25 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652838548994 - Leave Link 401 at Thu May 23 14:24:29 2019, MaxMem= 671088640 cpu: 12.9 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.708287650471 - DIIS: error= 4.21D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.708287650471 IErMin= 1 ErrMin= 4.21D-03 - ErrMax= 4.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 1.16D-02 - IDIUse=3 WtCom= 9.58D-01 WtEn= 4.21D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.009 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.01D-04 MaxDP=4.69D-03 OVMax= 1.78D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711873218880 Delta-E= -0.003585568410 Rises=F Damp=F - DIIS: error= 6.75D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711873218880 IErMin= 2 ErrMin= 6.75D-04 - ErrMax= 6.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-04 BMatP= 1.16D-02 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.75D-03 - Coeff-Com: -0.128D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.127D+00 0.113D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.21D-05 MaxDP=1.32D-03 DE=-3.59D-03 OVMax= 4.50D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712033795498 Delta-E= -0.000160576618 Rises=F Damp=F - DIIS: error= 2.03D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712033795498 IErMin= 3 ErrMin= 2.03D-04 - ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-05 BMatP= 2.76D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 - Coeff-Com: -0.254D-01 0.138D+00 0.888D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.253D-01 0.137D+00 0.888D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.33D-05 MaxDP=4.02D-04 DE=-1.61D-04 OVMax= 1.45D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.712036646913 Delta-E= -0.000002851414 Rises=F Damp=F - DIIS: error= 2.35D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712036646913 IErMin= 3 ErrMin= 2.03D-04 - ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-05 BMatP= 2.57D-05 - IDIUse=3 WtCom= 3.95D-01 WtEn= 6.05D-01 - Coeff-Com: 0.866D-02-0.136D+00 0.594D+00 0.534D+00 - Coeff-En: 0.000D+00 0.000D+00 0.334D+00 0.666D+00 - Coeff: 0.342D-02-0.538D-01 0.437D+00 0.613D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.08D-06 MaxDP=3.55D-04 DE=-2.85D-06 OVMax= 1.23D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -230.712044658315 Delta-E= -0.000008011403 Rises=F Damp=F - DIIS: error= 1.01D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712044658315 IErMin= 1 ErrMin= 1.01D-04 - ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-06 BMatP= 6.77D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.08D-06 MaxDP=3.55D-04 DE=-8.01D-06 OVMax= 8.82D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712043774644 Delta-E= 0.000000883671 Rises=F Damp=F - DIIS: error= 1.53D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.712044658315 IErMin= 1 ErrMin= 1.01D-04 - ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 6.77D-06 - IDIUse=3 WtCom= 4.47D-01 WtEn= 5.53D-01 - Coeff-Com: 0.601D+00 0.399D+00 - Coeff-En: 0.624D+00 0.376D+00 - Coeff: 0.614D+00 0.386D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.55D-06 MaxDP=1.62D-04 DE= 8.84D-07 OVMax= 5.92D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712046159093 Delta-E= -0.000002384449 Rises=F Damp=F - DIIS: error= 2.10D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712046159093 IErMin= 3 ErrMin= 2.10D-05 - ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-08 BMatP= 6.77D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.106D+00-0.547D-01 0.116D+01 - Coeff: -0.106D+00-0.547D-01 0.116D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.87D-06 MaxDP=8.39D-05 DE=-2.38D-06 OVMax= 5.90D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712046361688 Delta-E= -0.000000202595 Rises=F Damp=F - DIIS: error= 1.92D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712046361688 IErMin= 4 ErrMin= 1.92D-05 - ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-08 BMatP= 9.73D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.169D-01 0.515D-02-0.827D+00 0.181D+01 - Coeff: 0.169D-01 0.515D-02-0.827D+00 0.181D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.43D-06 MaxDP=1.25D-04 DE=-2.03D-07 OVMax= 8.34D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712046569027 Delta-E= -0.000000207339 Rises=F Damp=F - DIIS: error= 1.59D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712046569027 IErMin= 5 ErrMin= 1.59D-05 - ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-08 BMatP= 5.35D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.470D-01 0.220D-01-0.680D+00 0.500D+00 0.111D+01 - Coeff: 0.470D-01 0.220D-01-0.680D+00 0.500D+00 0.111D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.98D-06 MaxDP=1.08D-04 DE=-2.07D-07 OVMax= 6.91D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712046697512 Delta-E= -0.000000128484 Rises=F Damp=F - DIIS: error= 1.26D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712046697512 IErMin= 6 ErrMin= 1.26D-05 - ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 3.25D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.223D-01-0.973D-02 0.966D+00-0.195D+01-0.217D+00 0.224D+01 - Coeff: -0.223D-01-0.973D-02 0.966D+00-0.195D+01-0.217D+00 0.224D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.68D-06 MaxDP=2.02D-04 DE=-1.28D-07 OVMax= 1.29D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712046843685 Delta-E= -0.000000146173 Rises=F Damp=F - DIIS: error= 5.50D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712046843685 IErMin= 7 ErrMin= 5.50D-06 - ErrMax= 5.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-09 BMatP= 1.85D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.237D-01-0.105D-01 0.440D+00-0.528D+00-0.500D+00 0.356D+00 - Coeff-Com: 0.127D+01 - Coeff: -0.237D-01-0.105D-01 0.440D+00-0.528D+00-0.500D+00 0.356D+00 - Coeff: 0.127D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.95D-06 MaxDP=1.07D-04 DE=-1.46D-07 OVMax= 6.82D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712046871912 Delta-E= -0.000000028228 Rises=F Damp=F - DIIS: error= 1.48D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712046871912 IErMin= 8 ErrMin= 1.48D-06 - ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-10 BMatP= 4.20D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.352D-02 0.140D-02-0.169D+00 0.355D+00 0.465D-01-0.424D+00 - Coeff-Com: -0.371D-01 0.122D+01 - Coeff: 0.352D-02 0.140D-02-0.169D+00 0.355D+00 0.465D-01-0.424D+00 - Coeff: -0.371D-01 0.122D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.83D-07 MaxDP=2.69D-05 DE=-2.82D-08 OVMax= 1.67D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712046873634 Delta-E= -0.000000001722 Rises=F Damp=F - DIIS: error= 3.40D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712046873634 IErMin= 9 ErrMin= 3.40D-07 - ErrMax= 3.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-11 BMatP= 4.68D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.356D-02 0.149D-02-0.945D-01 0.154D+00 0.725D-01-0.157D+00 - Coeff-Com: -0.169D+00 0.389D+00 0.800D+00 - Coeff: 0.356D-02 0.149D-02-0.945D-01 0.154D+00 0.725D-01-0.157D+00 - Coeff: -0.169D+00 0.389D+00 0.800D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.90D-08 MaxDP=3.48D-06 DE=-1.72D-09 OVMax= 2.29D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712046873691 Delta-E= -0.000000000057 Rises=F Damp=F - DIIS: error= 7.94D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712046873691 IErMin=10 ErrMin= 7.94D-08 - ErrMax= 7.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-12 BMatP= 7.74D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.205D-03-0.119D-03 0.170D-01-0.424D-01 0.481D-02 0.526D-01 - Coeff-Com: -0.268D-01-0.133D+00 0.857D-01 0.104D+01 - Coeff: -0.205D-03-0.119D-03 0.170D-01-0.424D-01 0.481D-02 0.526D-01 - Coeff: -0.268D-01-0.133D+00 0.857D-01 0.104D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.71D-08 MaxDP=8.21D-07 DE=-5.69D-11 OVMax= 4.80D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712046873702 Delta-E= -0.000000000011 Rises=F Damp=F - DIIS: error= 2.82D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712046873702 IErMin=11 ErrMin= 2.82D-08 - ErrMax= 2.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-13 BMatP= 6.66D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.321D-03-0.155D-03 0.105D-01-0.195D-01-0.441D-02 0.210D-01 - Coeff-Com: 0.751D-02-0.492D-01-0.524D-01 0.154D+00 0.933D+00 - Coeff: -0.321D-03-0.155D-03 0.105D-01-0.195D-01-0.441D-02 0.210D-01 - Coeff: 0.751D-02-0.492D-01-0.524D-01 0.154D+00 0.933D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.77D-09 MaxDP=1.00D-07 DE=-1.10D-11 OVMax= 3.39D-07 - - SCF Done: E(UM062X) = -230.712046874 A.U. after 15 cycles - NFock= 15 Conv=0.28D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - = 0.000000000000E+00 - KE= 2.294987212743D+02 PE=-7.842227148373D+02 EE= 2.024637378679D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:25:06 2019, MaxMem= 671088640 cpu: 490.7 elap: 36.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 2.77D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709786 working-precision words and 3274 shell-pairs - IPart= 0 NShTot= 3274 NBatch= 60 AvBLen= 54.6 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - PRISM was handed 33461457 working-precision words and 3388 shell-pairs - IPart= 11 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 0 NShTot= 207 NBatch= 61 AvBLen= 3.4 - IPart= 3 NShTot= 191 NBatch= 47 AvBLen= 4.1 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 1 NShTot= 204 NBatch= 59 AvBLen= 3.5 - IPart= 8 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 7 NShTot= 170 NBatch= 28 AvBLen= 6.1 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 15 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 10 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 16 NShTot= 153 NBatch= 21 AvBLen= 7.3 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 13 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 5 NShTot= 176 NBatch= 34 AvBLen= 5.2 - IPart= 18 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 6 NShTot= 174 NBatch= 32 AvBLen= 5.4 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 4 NShTot= 179 NBatch= 37 AvBLen= 4.8 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475604 working-precision words and 3137 shell-pairs - PRISM was handed 33475604 working-precision words and 3137 shell-pairs - PRISM was handed 33475604 working-precision words and 3137 shell-pairs - PRISM was handed 33475604 working-precision words and 3137 shell-pairs - PRISM was handed 33475604 working-precision words and 3137 shell-pairs - PRISM was handed 33475604 working-precision words and 3137 shell-pairs - PRISM was handed 33475604 working-precision words and 3137 shell-pairs - PRISM was handed 33475604 working-precision words and 3137 shell-pairs - PRISM was handed 33475604 working-precision words and 3137 shell-pairs - PRISM was handed 33475604 working-precision words and 3137 shell-pairs - PRISM was handed 33475604 working-precision words and 3137 shell-pairs - PRISM was handed 33475604 working-precision words and 3137 shell-pairs - PRISM was handed 33475604 working-precision words and 3137 shell-pairs - PRISM was handed 33475604 working-precision words and 3137 shell-pairs - PRISM was handed 33475604 working-precision words and 3137 shell-pairs - PRISM was handed 33475604 working-precision words and 3137 shell-pairs - PRISM was handed 33475604 working-precision words and 3137 shell-pairs - PRISM was handed 33475604 working-precision words and 3137 shell-pairs - PRISM was handed 33475604 working-precision words and 3137 shell-pairs - PRISM was handed 33475604 working-precision words and 3137 shell-pairs - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 2 NShTot= 2002 NBatch= 182 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 5 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 13 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 15 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 14 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 9 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 0 NShTot= 2101 NBatch= 191 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 10 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -6.696180536148D-01 Y= -1.637124622959D-02 Z= 6.463921468126D-01 - I= 1 X= 9.455115111984D-03 Y= -6.269241771624D+00 Z= 7.156531808203D+00 - I= 2 X= -3.404626411851D+00 Y= 5.832093036362D+00 Z= -9.726713225441D+00 - I= 3 X= 2.650939466263D+00 Y= 2.270908704672D+00 Z= 7.624342065936D-01 - I= 4 X= 2.534512574111D+00 Y= -2.341894829136D+00 Z= -6.951542070348D-01 - I= 5 X= 2.448056511744D+00 Y= 7.639758834572D-01 Z= 1.577788292658D+00 - I= 6 X= -1.728865014336D+00 Y= 1.295254761288D+00 Z= 1.703865518787D+00 - I= 7 X= 3.844382222178D-01 Y= 2.040993074749D+00 Z= -2.085150556032D+00 - I= 8 X= 7.636707410242D-02 Y= -2.054442573435D+00 Z= 2.088326424411D+00 - I= 9 X= 2.314753311068D+00 Y= -1.132465731316D+00 Z= -1.591027077100D+00 - I= 10 X= -3.398475138254D+00 Y= 5.472001417997D-01 Z= 2.542030098278D+00 - I= 11 X= -1.886555710176D+00 Y= -9.523806968154D-01 Z= -1.732931283322D+00 - Leave Link 701 at Thu May 23 14:25:06 2019, MaxMem= 671088640 cpu: 6.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:25:06 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732284 working-precision words and 3276 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5367726 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471434 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471434 working-precision words and 3276 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471434 working-precision words and 3276 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471434 working-precision words and 3276 shell-pairs - PrismC was handed 33471434 working-precision words and 3276 shell-pairs - PrismC was handed 33471434 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471434 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471434 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471434 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471434 working-precision words and 3276 shell-pairs - PrismC was handed 33471434 working-precision words and 3276 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471434 working-precision words and 3276 shell-pairs - PrismC was handed 33471434 working-precision words and 3276 shell-pairs - PrismC was handed 33471434 working-precision words and 3276 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471434 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471434 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471434 working-precision words and 3276 shell-pairs - PrismC was handed 33471434 working-precision words and 3276 shell-pairs - PrismC was handed 33471434 working-precision words and 3276 shell-pairs - PrismC was handed 33471434 working-precision words and 3276 shell-pairs - IPart= 3 NShTot= 245384 NShNF= 245384 NShFF= 0 MinMC= 7 - NShCPU= 245384 NBCPU= 5401 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 203735 NShNF= 203735 NShFF= 0 MinMC= 7 - NShCPU= 203735 NBCPU= 5072 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 219167 NShNF= 219167 NShFF= 0 MinMC= 7 - NShCPU= 219167 NBCPU= 5286 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 241698 NShNF= 241698 NShFF= 0 MinMC= 7 - NShCPU= 241698 NBCPU= 4953 AvBCPU= 48.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 253855 NShNF= 253855 NShFF= 0 MinMC= 7 - NShCPU= 253855 NBCPU= 5161 AvBCPU= 49.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 234967 NShNF= 234967 NShFF= 0 MinMC= 7 - NShCPU= 234967 NBCPU= 5458 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 237608 NShNF= 237608 NShFF= 0 MinMC= 7 - NShCPU= 237608 NBCPU= 5481 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 222669 NShNF= 222669 NShFF= 0 MinMC= 7 - NShCPU= 222669 NBCPU= 5089 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 224697 NShNF= 224697 NShFF= 0 MinMC= 7 - NShCPU= 224697 NBCPU= 5105 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 220708 NShNF= 220708 NShFF= 0 MinMC= 7 - NShCPU= 220708 NBCPU= 4525 AvBCPU= 48.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 154568 NShNF= 154568 NShFF= 0 MinMC= 7 - NShCPU= 154568 NBCPU= 4730 AvBCPU= 32.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 228262 NShNF= 228262 NShFF= 0 MinMC= 7 - NShCPU= 228262 NBCPU= 4563 AvBCPU= 50.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 243006 NShNF= 243006 NShFF= 0 MinMC= 7 - NShCPU= 243006 NBCPU= 5748 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 140492 NShNF= 140492 NShFF= 0 MinMC= 7 - NShCPU= 140492 NBCPU= 3979 AvBCPU= 35.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 183446 NShNF= 183446 NShFF= 0 MinMC= 7 - NShCPU= 183446 NBCPU= 5252 AvBCPU= 34.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 217808 NShNF= 217808 NShFF= 0 MinMC= 7 - NShCPU= 217808 NBCPU= 5108 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 129113 NShNF= 129113 NShFF= 0 MinMC= 7 - NShCPU= 129113 NBCPU= 3435 AvBCPU= 37.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 211761 NShNF= 211761 NShFF= 0 MinMC= 7 - NShCPU= 211761 NBCPU= 5075 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 220514 NShNF= 220514 NShFF= 0 MinMC= 7 - NShCPU= 220514 NBCPU= 5265 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 245385 NShNF= 245385 NShFF= 0 MinMC= 7 - NShCPU= 245385 NBCPU= 5777 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5778433 LenVP= 33471435 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 15 11994 of 13836 points in 15 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11749 of 13168 points in 12 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10404 of 11020 points in 10 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11363 of 13464 points in 15 batches and 99 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 13175 of 13852 points in 10 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11628 of 12572 points in 11 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 12782 of 14322 points in 13 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11321 of 12362 points in 12 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 11497 of 12600 points in 12 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 7364 of 7684 points in 7 batches and 30 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 7859 of 8624 points in 8 batches and 28 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 7286 of 7438 points in 6 batches and 37 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11775 of 12924 points in 12 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 12907 of 14954 points in 14 batches and 95 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 8543 of 9250 points in 9 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 13600 of 14904 points in 16 batches and 95 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 12050 of 12642 points in 10 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11914 of 12832 points in 11 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 13346 of 15338 points in 15 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 12545 of 13268 points in 11 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -6.696180536148D-01 Y= -1.637124622959D-02 Z= 6.463921468126D-01 - I= 1 X= 6.922359118830D-04 Y= -2.820543559405D-04 Z= -3.467715306993D-04 - I= 2 X= -6.682219173344D-04 Y= -1.752041176264D-04 Z= 5.938235207541D-04 - I= 3 X= 1.236051649873D-04 Y= 3.032593604901D-05 Z= 1.194915740038D-04 - I= 4 X= -8.902990269899D-06 Y= 1.336610527547D-04 Z= -1.986496805775D-04 - I= 5 X= -1.404512515180D-06 Y= -4.453009620831D-05 Z= 3.170027927957D-05 - I= 6 X= 7.758098761768D-05 Y= 8.120463822681D-05 Z= -2.865541484387D-05 - I= 7 X= 4.003295694699D-05 Y= -3.062896988526D-05 Z= 3.758577342738D-05 - I= 8 X= 1.895391974593D-05 Y= -1.340176368414D-05 Z= 4.823807380205D-07 - I= 9 X= -2.728181534328D-05 Y= -2.029675397730D-05 Z= -1.975380244956D-05 - I= 10 X= -2.134586346600D-04 Y= 4.066429289283D-04 Z= -4.000612423130D-04 - I= 11 X= -3.313907100577D-05 Y= -8.571849864580D-05 Z= 2.108081426084D-04 - Leave Link 703 at Thu May 23 14:25:10 2019, MaxMem= 671088640 cpu: 74.2 elap: 3.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-6.69618054D-01-1.63712462D-02 6.46392147D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000692236 -0.000282054 -0.000346772 - 2 8 -0.000668222 -0.000175204 0.000593824 - 3 6 0.000123605 0.000030326 0.000119492 - 4 6 -0.000008903 0.000133661 -0.000198650 - 5 1 -0.000001405 -0.000044530 0.000031700 - 6 1 0.000077581 0.000081205 -0.000028655 - 7 1 0.000040033 -0.000030629 0.000037586 - 8 1 0.000018954 -0.000013402 0.000000482 - 9 1 -0.000027282 -0.000020297 -0.000019754 - 10 1 -0.000213459 0.000406643 -0.000400061 - 11 1 -0.000033139 -0.000085718 0.000210808 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000692236 RMS 0.000248818 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000578762 -0.000104306 -0.000577192 - 2 8 -0.000609128 0.000575114 0.000357842 - 3 6 0.000141101 0.000079190 0.000065541 - 4 6 -0.000008844 -0.000239264 -0.000008984 - 5 1 -0.000005645 0.000051955 -0.000016080 - 6 1 0.000087070 -0.000070594 0.000029486 - 7 1 0.000038057 0.000048814 -0.000011059 - 8 1 0.000016047 0.000008542 -0.000014444 - 9 1 -0.000032835 -0.000004066 -0.000021256 - 10 1 -0.000182875 -0.000565500 0.000133184 - 11 1 -0.000021710 0.000220115 0.000062962 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000609128 RMS 0.000248818 - Final forces over variables, Energy=-2.30712047D+02: - -2.04808871D-04 4.10883294D-05-8.13720274D-05-7.99452303D-06 - 3.92938454D-06-6.90328950D-05 4.39431914D-05 3.17146950D-08 - 1.46334525D-05-4.77142824D-05-4.23430812D-04 1.24129677D-05 - 5.99898706D-04 3.42773217D-05-1.83275893D-05-3.93358720D-05 - 1.14566564D-05 4.15878029D-06 8.90411169D-06 5.24936188D-05 - 4.41210937D-05-2.05875349D-04-1.04628503D-05 1.04966963D-04 - 2.12140491D-05 1.33345139D-05 1.19542627D-04-3.48633093D-04 - -1.03358820D-04 7.06796780D-05 1.90025286D-05 1.00513027D-04 - 4.55517461D-05-6.12540323D-06 7.53850948D-05 7.24039783D-05 - 2.07268289D-05 1.02237327D-04-7.14372121D-05-6.52872271D-05 - -1.21140758D-05 - Leave Link 716 at Thu May 23 14:25:10 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000856394 RMS 0.000283955 - Search for a saddle point. - Step number 57 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 56 57 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00019 -0.00003 0.00090 0.00321 0.00627 - Eigenvalues --- 0.02375 0.02948 0.03699 0.04519 0.04557 - Eigenvalues --- 0.04696 0.09055 0.11526 0.11915 0.12541 - Eigenvalues --- 0.13516 0.16180 0.17361 0.29851 0.33729 - Eigenvalues --- 0.33922 0.34301 0.34904 0.35159 0.36645 - Eigenvalues --- 0.48643 0.52800 - Eigenvectors required to have negative eigenvalues: - D2 R3 D15 D14 D13 - 1 -0.42226 0.41409 0.39003 0.38969 0.36866 - D1 A3 D6 D9 D12 - 1 0.34942 0.10364 0.10250 0.09954 0.09905 - Eigenvalue 2 is -2.57D-05 should be greater than 0.000000 Eigenvector: - D3 D1 D14 D2 D15 - 1 -0.74115 -0.62008 0.12109 -0.12044 0.12024 - D13 A16 A2 R3 A3 - 1 0.11908 0.08105 0.03239 -0.02596 -0.00878 - RFO step: Lambda0=1.405970538D-04 Lambda=-4.91423103D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.15343715 RMS(Int)= 0.03858351 - Iteration 2 RMS(Cart)= 0.06095786 RMS(Int)= 0.00194258 - Iteration 3 RMS(Cart)= 0.00191903 RMS(Int)= 0.00071089 - Iteration 4 RMS(Cart)= 0.00000970 RMS(Int)= 0.00071082 - Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00071082 - ITry= 1 IFail=0 DXMaxC= 5.12D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47274 0.00057 0.00000 0.00087 0.00087 2.47360 - R2 1.83767 -0.00007 0.00000 -0.00019 -0.00019 1.83748 - R3 5.07129 -0.00007 0.00000 -0.21159 -0.21159 4.85970 - R4 2.87892 -0.00010 0.00000 -0.00009 -0.00009 2.87884 - R5 2.05983 -0.00001 0.00000 -0.00002 -0.00002 2.05981 - R6 2.05886 0.00005 0.00000 0.00128 0.00128 2.06014 - R7 2.05908 0.00005 0.00000 -0.00030 -0.00030 2.05878 - R8 2.05972 -0.00001 0.00000 0.00050 0.00050 2.06023 - R9 2.05961 0.00001 0.00000 -0.00042 -0.00042 2.05919 - R10 2.05742 -0.00017 0.00000 -0.00017 -0.00017 2.05725 - A1 1.84022 0.00084 0.00000 0.01230 0.01541 1.85563 - A2 1.30651 -0.00086 0.00000 0.00399 0.00708 1.31359 - A3 3.09084 0.00006 0.00000 -0.02659 -0.02555 3.06529 - A4 1.94458 0.00009 0.00000 0.00064 0.00064 1.94522 - A5 1.93697 -0.00016 0.00000 -0.00334 -0.00334 1.93363 - A6 1.93956 0.00001 0.00000 0.00309 0.00308 1.94265 - A7 1.88239 0.00004 0.00000 0.00008 0.00007 1.88247 - A8 1.88136 -0.00002 0.00000 0.00003 0.00003 1.88139 - A9 1.87616 0.00005 0.00000 -0.00052 -0.00052 1.87564 - A10 1.94022 0.00012 0.00000 -0.00705 -0.00707 1.93316 - A11 1.94119 0.00018 0.00000 0.00600 0.00598 1.94717 - A12 1.93414 -0.00072 0.00000 -0.00080 -0.00084 1.93330 - A13 1.88002 -0.00006 0.00000 0.00037 0.00039 1.88041 - A14 1.87949 0.00025 0.00000 -0.00588 -0.00591 1.87358 - A15 1.88631 0.00025 0.00000 0.00741 0.00739 1.89370 - A16 1.98829 -0.00074 0.00000 -0.11050 -0.11050 1.87779 - D1 -1.66532 0.00015 0.00000 -0.26559 -0.26581 -1.93113 - D2 2.21639 -0.00029 0.00000 0.31500 0.31456 2.53095 - D3 0.53727 -0.00017 0.00000 0.04233 0.04278 0.58005 - D4 1.04632 0.00008 0.00000 -0.03802 -0.03803 1.00829 - D5 -1.04857 -0.00005 0.00000 -0.03777 -0.03776 -1.08634 - D6 3.13585 -0.00000 0.00000 -0.05059 -0.05059 3.08526 - D7 -1.05166 0.00007 0.00000 -0.03628 -0.03629 -1.08795 - D8 3.13663 -0.00005 0.00000 -0.03603 -0.03603 3.10060 - D9 1.03786 -0.00000 0.00000 -0.04885 -0.04885 0.98901 - D10 -3.13843 0.00011 0.00000 -0.03545 -0.03546 3.10929 - D11 1.04986 -0.00001 0.00000 -0.03521 -0.03520 1.01466 - D12 -1.04891 0.00004 0.00000 -0.04802 -0.04802 -1.09692 - D13 -1.06056 0.00008 0.00000 -0.24722 -0.24722 -1.30778 - D14 1.06497 -0.00004 0.00000 -0.26018 -0.26017 0.80480 - D15 3.09147 0.00015 0.00000 -0.25899 -0.25900 2.83247 - Item Value Threshold Converged? - Maximum Force 0.000856 0.000450 NO - RMS Force 0.000284 0.000300 YES - Maximum Displacement 0.511643 0.001800 NO - RMS Displacement 0.190877 0.001200 NO - Predicted change in Energy= 7.939816D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:25:10 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.362125 -0.672579 -0.365887 - 2 8 0 1.648858 0.595999 -0.217883 - 3 6 0 -1.986217 0.221951 -0.366636 - 4 6 0 -1.399769 -0.288143 0.943584 - 5 1 0 -2.879972 -0.335407 -0.647106 - 6 1 0 -1.263870 0.125413 -1.177427 - 7 1 0 -2.258850 1.274323 -0.295155 - 8 1 0 -1.160417 -1.349399 0.872633 - 9 1 0 -2.096756 -0.159596 1.771281 - 10 1 0 2.005418 -1.025468 -1.003938 - 11 1 0 -0.477168 0.237334 1.184082 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308974 0.000000 - 3 C 3.465773 3.657296 0.000000 - 4 C 3.080676 3.380065 1.523415 0.000000 - 5 H 4.264757 4.643495 1.090004 2.173368 0.000000 - 6 H 2.862034 3.102606 1.090178 2.165222 1.762209 - 7 H 4.111799 3.966898 1.089460 2.171127 1.760935 - 8 H 2.890542 3.586896 2.164919 1.090224 2.508915 - 9 H 4.098108 4.307820 2.174508 1.089677 2.548123 - 10 H 0.972351 1.836892 4.230290 3.991465 4.946771 - 11 H 2.571642 2.571795 2.163837 1.088650 3.074857 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757380 0.000000 - 8 H 2.527552 3.074768 0.000000 - 9 H 3.077305 2.520427 1.760662 0.000000 - 10 H 3.470283 4.896467 3.694450 5.027862 0.000000 - 11 H 2.491616 2.537298 1.755435 1.767886 3.541939 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 1.24D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.537747 -0.228823 0.535755 - 2 8 0 -1.767152 0.312275 -0.633860 - 3 6 0 1.785361 0.678438 0.154423 - 4 6 0 1.408881 -0.756523 -0.191902 - 5 1 0 2.608294 0.713458 0.868330 - 6 1 0 0.938400 1.205224 0.594470 - 7 1 0 2.090209 1.232771 -0.732542 - 8 1 0 1.136741 -1.312073 0.705814 - 9 1 0 2.234324 -1.282769 -0.670552 - 10 1 0 -2.284470 0.023956 1.104940 - 11 1 0 0.550239 -0.779675 -0.860748 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0975455 2.6709722 2.5840593 - Leave Link 202 at Thu May 23 14:25:10 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.0240345883 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:25:10 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.05D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:25:10 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:25:10 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999105 0.036684 -0.009969 0.018535 Ang= 4.85 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652606243892 - Leave Link 401 at Thu May 23 14:25:11 2019, MaxMem= 671088640 cpu: 16.1 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.677985819079 - DIIS: error= 1.13D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.677985819079 IErMin= 1 ErrMin= 1.13D-02 - ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-02 BMatP= 9.38D-02 - IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.45D-03 MaxDP=3.21D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.545944070179 Delta-E= 0.132041748900 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.79D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.677985819079 IErMin= 1 ErrMin= 1.13D-02 - ErrMax= 4.79D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.71D-01 BMatP= 9.38D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.893D+00 0.107D+00 - Coeff: 0.893D+00 0.107D+00 - Gap= 0.473 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=6.01D-04 MaxDP=1.25D-02 DE= 1.32D-01 OVMax= 1.32D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.708793666049 Delta-E= -0.162849595871 Rises=F Damp=F - DIIS: error= 4.16D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.708793666049 IErMin= 3 ErrMin= 4.16D-03 - ErrMax= 4.16D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.11D-03 BMatP= 9.38D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.103D+00 0.793D-01 0.102D+01 - Coeff: -0.103D+00 0.793D-01 0.102D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.85D-04 MaxDP=3.50D-03 DE=-1.63D-01 OVMax= 1.91D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711530296479 Delta-E= -0.002736630429 Rises=F Damp=F - DIIS: error= 8.46D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711530296479 IErMin= 4 ErrMin= 8.46D-04 - ErrMax= 8.46D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.73D-04 BMatP= 8.11D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.263D-01-0.227D-02 0.130D+00 0.899D+00 - Coeff: -0.263D-01-0.227D-02 0.130D+00 0.899D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.88D-05 MaxDP=1.20D-03 DE=-2.74D-03 OVMax= 5.20D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711665017166 Delta-E= -0.000134720688 Rises=F Damp=F - DIIS: error= 3.74D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711665017166 IErMin= 5 ErrMin= 3.74D-04 - ErrMax= 3.74D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.19D-05 BMatP= 3.73D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.467D-03-0.365D-02-0.407D-01 0.144D+00 0.900D+00 - Coeff: 0.467D-03-0.365D-02-0.407D-01 0.144D+00 0.900D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.80D-05 MaxDP=9.67D-04 DE=-1.35D-04 OVMax= 3.02D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711686293730 Delta-E= -0.000021276563 Rises=F Damp=F - DIIS: error= 2.44D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711686293730 IErMin= 6 ErrMin= 2.44D-04 - ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.91D-05 BMatP= 4.19D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.348D-02-0.155D-02-0.421D-01-0.349D-01 0.512D+00 0.563D+00 - Coeff: 0.348D-02-0.155D-02-0.421D-01-0.349D-01 0.512D+00 0.563D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.78D-06 MaxDP=3.08D-04 DE=-2.13D-05 OVMax= 1.49D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 7 Pass 1 IDiag 1: - E= -230.711700214988 Delta-E= -0.000013921259 Rises=F Damp=F - DIIS: error= 1.13D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711700214988 IErMin= 1 ErrMin= 1.13D-04 - ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.91D-06 BMatP= 3.91D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.78D-06 MaxDP=3.08D-04 DE=-1.39D-05 OVMax= 1.83D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.711703796288 Delta-E= -0.000003581299 Rises=F Damp=F - DIIS: error= 9.29D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711703796288 IErMin= 2 ErrMin= 9.29D-05 - ErrMax= 9.29D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.36D-06 BMatP= 3.91D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.528D+00 0.472D+00 - Coeff: 0.528D+00 0.472D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.12D-06 MaxDP=1.50D-04 DE=-3.58D-06 OVMax= 7.62D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.711705257406 Delta-E= -0.000001461118 Rises=F Damp=F - DIIS: error= 6.71D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711705257406 IErMin= 3 ErrMin= 6.71D-05 - ErrMax= 6.71D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-06 BMatP= 3.91D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.412D+00 0.143D-02 0.141D+01 - Coeff: -0.412D+00 0.143D-02 0.141D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.66D-06 MaxDP=4.63D-04 DE=-1.46D-06 OVMax= 2.43D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.711707875529 Delta-E= -0.000002618123 Rises=F Damp=F - DIIS: error= 5.70D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711707875529 IErMin= 4 ErrMin= 5.70D-05 - ErrMax= 5.70D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.91D-07 BMatP= 1.01D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.139D+00-0.207D+00 0.937D-01 0.125D+01 - Coeff: -0.139D+00-0.207D+00 0.937D-01 0.125D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.53D-06 MaxDP=3.49D-04 DE=-2.62D-06 OVMax= 2.19D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.711709459812 Delta-E= -0.000001584284 Rises=F Damp=F - DIIS: error= 4.77D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711709459812 IErMin= 5 ErrMin= 4.77D-05 - ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.62D-07 BMatP= 4.91D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.152D+00-0.262D-01-0.554D+00 0.133D+00 0.130D+01 - Coeff: 0.152D+00-0.262D-01-0.554D+00 0.133D+00 0.130D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.11D-06 MaxDP=3.32D-04 DE=-1.58D-06 OVMax= 2.11D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711710581460 Delta-E= -0.000001121648 Rises=F Damp=F - DIIS: error= 3.63D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711710581460 IErMin= 6 ErrMin= 3.63D-05 - ErrMax= 3.63D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D-07 BMatP= 2.62D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.971D-01 0.258D+00-0.197D-01-0.122D+01-0.302D+00 0.219D+01 - Coeff: 0.971D-01 0.258D+00-0.197D-01-0.122D+01-0.302D+00 0.219D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.02D-05 MaxDP=5.52D-04 DE=-1.12D-06 OVMax= 3.52D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711711728608 Delta-E= -0.000001147148 Rises=F Damp=F - DIIS: error= 1.50D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711711728608 IErMin= 7 ErrMin= 1.50D-05 - ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.51D-08 BMatP= 1.51D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.580D-01 0.889D-01 0.241D+00-0.290D+00-0.678D+00 0.365D+00 - Coeff-Com: 0.133D+01 - Coeff: -0.580D-01 0.889D-01 0.241D+00-0.290D+00-0.678D+00 0.365D+00 - Coeff: 0.133D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.19D-06 MaxDP=3.39D-04 DE=-1.15D-06 OVMax= 2.14D-03 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711711969338 Delta-E= -0.000000240729 Rises=F Damp=F - DIIS: error= 3.20D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711711969338 IErMin= 8 ErrMin= 3.20D-06 - ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.99D-09 BMatP= 3.51D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.584D-02-0.143D-01-0.325D-01 0.127D+00 0.815D-01-0.213D+00 - Coeff-Com: -0.108D+00 0.117D+01 - Coeff: -0.584D-02-0.143D-01-0.325D-01 0.127D+00 0.815D-01-0.213D+00 - Coeff: -0.108D+00 0.117D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.03D-07 MaxDP=3.74D-05 DE=-2.41D-07 OVMax= 2.33D-04 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711711976239 Delta-E= -0.000000006902 Rises=F Damp=F - DIIS: error= 1.69D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711711976239 IErMin= 9 ErrMin= 1.69D-06 - ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.69D-09 BMatP= 3.99D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.199D-01-0.315D-01-0.116D+00 0.164D+00 0.295D+00-0.225D+00 - Coeff-Com: -0.562D+00 0.487D+00 0.969D+00 - Coeff: 0.199D-01-0.315D-01-0.116D+00 0.164D+00 0.295D+00-0.225D+00 - Coeff: -0.562D+00 0.487D+00 0.969D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.40D-07 MaxDP=1.63D-05 DE=-6.90D-09 OVMax= 1.04D-04 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711711977914 Delta-E= -0.000000001675 Rises=F Damp=F - DIIS: error= 5.57D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711711977914 IErMin=10 ErrMin= 5.57D-07 - ErrMax= 5.57D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-10 BMatP= 1.69D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.269D-02 0.112D-01 0.190D-01-0.430D-01-0.608D-01 0.664D-01 - Coeff-Com: 0.103D+00-0.227D+00-0.155D+00 0.129D+01 - Coeff: -0.269D-02 0.112D-01 0.190D-01-0.430D-01-0.608D-01 0.664D-01 - Coeff: 0.103D+00-0.227D+00-0.155D+00 0.129D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.63D-08 MaxDP=4.30D-06 DE=-1.67D-09 OVMax= 2.47D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711711978033 Delta-E= -0.000000000119 Rises=F Damp=F - DIIS: error= 1.25D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711711978033 IErMin=11 ErrMin= 1.25D-07 - ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.95D-12 BMatP= 1.16D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.112D-02 0.166D-02 0.624D-02-0.944D-02-0.153D-01 0.128D-01 - Coeff-Com: 0.316D-01-0.266D-01-0.648D-01-0.250D-01 0.109D+01 - Coeff: -0.112D-02 0.166D-02 0.624D-02-0.944D-02-0.153D-01 0.128D-01 - Coeff: 0.316D-01-0.266D-01-0.648D-01-0.250D-01 0.109D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.06D-08 MaxDP=6.10D-07 DE=-1.19D-10 OVMax= 2.14D-06 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711711978037 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 3.01D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.711711978037 IErMin=12 ErrMin= 3.01D-08 - ErrMax= 3.01D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.85D-13 BMatP= 4.95D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.668D-04-0.731D-03-0.912D-03 0.281D-02 0.368D-02-0.512D-02 - Coeff-Com: -0.484D-02 0.214D-01 0.392D-02-0.152D+00 0.205D+00 0.928D+00 - Coeff: 0.668D-04-0.731D-03-0.912D-03 0.281D-02 0.368D-02-0.512D-02 - Coeff: -0.484D-02 0.214D-01 0.392D-02-0.152D+00 0.205D+00 0.928D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.46D-09 MaxDP=1.32D-07 DE=-4.49D-12 OVMax= 4.75D-07 - - SCF Done: E(UM062X) = -230.711711978 A.U. after 18 cycles - NFock= 18 Conv=0.35D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 - = 0.000000000000E+00 - KE= 2.294993009782D+02 PE=-7.851703022557D+02 EE= 2.029352547111D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7546, after 0.7500 - Leave Link 502 at Thu May 23 14:25:55 2019, MaxMem= 671088640 cpu: 615.4 elap: 44.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.46D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709490 working-precision words and 3273 shell-pairs - IPart= 0 NShTot= 3273 NBatch= 63 AvBLen= 52.0 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461216 working-precision words and 3388 shell-pairs - PRISM was handed 33461216 working-precision words and 3388 shell-pairs - PRISM was handed 33461216 working-precision words and 3388 shell-pairs - PRISM was handed 33461216 working-precision words and 3388 shell-pairs - PRISM was handed 33461216 working-precision words and 3388 shell-pairs - PRISM was handed 33461216 working-precision words and 3388 shell-pairs - PRISM was handed 33461216 working-precision words and 3388 shell-pairs - PRISM was handed 33461216 working-precision words and 3388 shell-pairs - PRISM was handed 33461216 working-precision words and 3388 shell-pairs - PRISM was handed 33461216 working-precision words and 3388 shell-pairs - PRISM was handed 33461216 working-precision words and 3388 shell-pairs - PRISM was handed 33461216 working-precision words and 3388 shell-pairs - PRISM was handed 33461216 working-precision words and 3388 shell-pairs - PRISM was handed 33461216 working-precision words and 3388 shell-pairs - PRISM was handed 33461216 working-precision words and 3388 shell-pairs - PRISM was handed 33461216 working-precision words and 3388 shell-pairs - PRISM was handed 33461216 working-precision words and 3388 shell-pairs - PRISM was handed 33461216 working-precision words and 3388 shell-pairs - PRISM was handed 33461216 working-precision words and 3388 shell-pairs - PRISM was handed 33461216 working-precision words and 3388 shell-pairs - IPart= 11 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 7 NShTot= 168 NBatch= 27 AvBLen= 6.2 - IPart= 0 NShTot= 209 NBatch= 61 AvBLen= 3.4 - IPart= 4 NShTot= 177 NBatch= 35 AvBLen= 5.1 - IPart= 8 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 3 NShTot= 189 NBatch= 45 AvBLen= 4.2 - IPart= 5 NShTot= 176 NBatch= 34 AvBLen= 5.2 - IPart= 6 NShTot= 172 NBatch= 30 AvBLen= 5.7 - IPart= 2 NShTot= 195 NBatch= 50 AvBLen= 3.9 - IPart= 18 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 12 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 14 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 10 NShTot= 165 NBatch= 25 AvBLen= 6.6 - IPart= 19 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 1 NShTot= 202 NBatch= 56 AvBLen= 3.6 - IPart= 15 NShTot= 154 NBatch= 23 AvBLen= 6.7 - IPart= 17 NShTot= 152 NBatch= 21 AvBLen= 7.2 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475361 working-precision words and 3155 shell-pairs - PRISM was handed 33475361 working-precision words and 3155 shell-pairs - PRISM was handed 33475361 working-precision words and 3155 shell-pairs - PRISM was handed 33475361 working-precision words and 3155 shell-pairs - PRISM was handed 33475361 working-precision words and 3155 shell-pairs - PRISM was handed 33475361 working-precision words and 3155 shell-pairs - PRISM was handed 33475361 working-precision words and 3155 shell-pairs - PRISM was handed 33475361 working-precision words and 3155 shell-pairs - PRISM was handed 33475361 working-precision words and 3155 shell-pairs - PRISM was handed 33475361 working-precision words and 3155 shell-pairs - PRISM was handed 33475361 working-precision words and 3155 shell-pairs - PRISM was handed 33475361 working-precision words and 3155 shell-pairs - PRISM was handed 33475361 working-precision words and 3155 shell-pairs - PRISM was handed 33475361 working-precision words and 3155 shell-pairs - PRISM was handed 33475361 working-precision words and 3155 shell-pairs - PRISM was handed 33475361 working-precision words and 3155 shell-pairs - PRISM was handed 33475361 working-precision words and 3155 shell-pairs - PRISM was handed 33475361 working-precision words and 3155 shell-pairs - PRISM was handed 33475361 working-precision words and 3155 shell-pairs - PRISM was handed 33475361 working-precision words and 3155 shell-pairs - IPart= 14 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 0 NShTot= 2101 NBatch= 191 AvBLen= 11.0 - IPart= 7 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 10 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 4 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 5 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 3 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 8 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 16 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 17 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 1 NShTot= 2024 NBatch= 184 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -5.915711171681D-01 Y= 3.371387822731D-02 Z= 7.202800528244D-01 - I= 1 X= 9.234247617465D-01 Y= -4.993981979467D+00 Z= 7.421694673266D+00 - I= 2 X= -4.728185518918D+00 Y= 4.703664360773D+00 Z= -1.014648160036D+01 - I= 3 X= 2.787079307809D+00 Y= 2.155601486966D+00 Z= 5.733564392660D-01 - I= 4 X= 2.506327767927D+00 Y= -2.459848310363D+00 Z= -7.408537543277D-01 - I= 5 X= 2.301735354992D+00 Y= 4.351295348019D-01 Z= 1.825822033683D+00 - I= 6 X= -1.644499359143D+00 Y= 1.852942940985D+00 Z= 1.260127700315D+00 - I= 7 X= 1.065927574818D+00 Y= 1.743698039059D+00 Z= -2.141227398135D+00 - I= 8 X= -4.721973455633D-01 Y= -1.810250785856D+00 Z= 2.210120056576D+00 - I= 9 X= 2.193813568478D+00 Y= -1.686371320030D+00 Z= -1.300936174576D+00 - I= 10 X= -3.099687966276D+00 Y= 6.318556003706D-01 Z= 2.925437022789D+00 - I= 11 X= -1.833738145870D+00 Y= -5.724395672390D-01 Z= -1.887058998500D+00 - Leave Link 701 at Thu May 23 14:25:56 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:25:56 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731892 working-precision words and 3276 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5367726 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471201 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471201 working-precision words and 3276 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471201 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471201 working-precision words and 3276 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471201 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471201 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471201 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471201 working-precision words and 3276 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471201 working-precision words and 3276 shell-pairs - PrismC was handed 33471201 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471201 working-precision words and 3276 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471201 working-precision words and 3276 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471201 working-precision words and 3276 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471201 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471201 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471201 working-precision words and 3276 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471201 working-precision words and 3276 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471201 working-precision words and 3276 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471201 working-precision words and 3276 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471201 working-precision words and 3276 shell-pairs - IPart= 13 NShTot= 211930 NShNF= 211930 NShFF= 0 MinMC= 7 - NShCPU= 211930 NBCPU= 4832 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 255366 NShNF= 255366 NShFF= 0 MinMC= 7 - NShCPU= 255366 NBCPU= 5657 AvBCPU= 45.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 236782 NShNF= 236782 NShFF= 0 MinMC= 7 - NShCPU= 236782 NBCPU= 4650 AvBCPU= 50.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 199583 NShNF= 199583 NShFF= 0 MinMC= 7 - NShCPU= 199583 NBCPU= 5149 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 336566 NShNF= 336566 NShFF= 0 MinMC= 7 - NShCPU= 336566 NBCPU= 6974 AvBCPU= 48.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 191226 NShNF= 191226 NShFF= 0 MinMC= 7 - NShCPU= 191226 NBCPU= 4622 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 326335 NShNF= 326335 NShFF= 0 MinMC= 7 - NShCPU= 326335 NBCPU= 7948 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 202949 NShNF= 202949 NShFF= 0 MinMC= 7 - NShCPU= 202949 NBCPU= 4467 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 219670 NShNF= 219670 NShFF= 0 MinMC= 7 - NShCPU= 219670 NBCPU= 4927 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 209518 NShNF= 209518 NShFF= 0 MinMC= 7 - NShCPU= 209518 NBCPU= 4841 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 215073 NShNF= 215073 NShFF= 0 MinMC= 7 - NShCPU= 215073 NBCPU= 5047 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 166276 NShNF= 166276 NShFF= 0 MinMC= 7 - NShCPU= 166276 NBCPU= 4143 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 176972 NShNF= 176972 NShFF= 0 MinMC= 7 - NShCPU= 176972 NBCPU= 4587 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 167124 NShNF= 167124 NShFF= 0 MinMC= 7 - NShCPU= 167124 NBCPU= 4508 AvBCPU= 37.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 161096 NShNF= 161096 NShFF= 0 MinMC= 7 - NShCPU= 161096 NBCPU= 4308 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 180731 NShNF= 180731 NShFF= 0 MinMC= 7 - NShCPU= 180731 NBCPU= 4362 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 268629 NShNF= 268629 NShFF= 0 MinMC= 7 - NShCPU= 268629 NBCPU= 5391 AvBCPU= 49.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 190702 NShNF= 190702 NShFF= 0 MinMC= 7 - NShCPU= 190702 NBCPU= 4773 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 177825 NShNF= 177825 NShFF= 0 MinMC= 7 - NShCPU= 177825 NBCPU= 4971 AvBCPU= 35.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 211447 NShNF= 211447 NShFF= 0 MinMC= 7 - NShCPU= 211447 NBCPU= 5132 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5773313 LenVP= 33471202 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 14 10037 of 11898 points in 14 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 9573 of 10108 points in 7 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 8507 of 9524 points in 11 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10341 of 11062 points in 9 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 9251 of 9874 points in 8 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 16671 of 18612 points in 19 batches and 93 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11045 of 11920 points in 10 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 12086 of 14438 points in 14 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 9677 of 10044 points in 9 batches and 35 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 13248 of 14040 points in 12 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 11894 of 13274 points in 12 batches and 90 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11701 of 13534 points in 15 batches and 93 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10815 of 11098 points in 9 batches and 38 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10585 of 11308 points in 10 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10672 of 11294 points in 10 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 13791 of 16218 points in 17 batches and 110 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9277 of 10100 points in 11 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11697 of 13296 points in 12 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11451 of 12088 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 12886 of 13626 points in 11 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -5.915711171681D-01 Y= 3.371387822731D-02 Z= 7.202800528244D-01 - I= 1 X= -4.326029913653D-04 Y= 3.474305222673D-04 Z= -5.549603607236D-05 - I= 2 X= 4.850659799480D-04 Y= -3.203363496240D-06 Z= -1.593391397002D-03 - I= 3 X= 2.851414269154D-04 Y= -4.275600974646D-05 Z= 2.138035635153D-04 - I= 4 X= 1.587150342526D-04 Y= 4.739071222275D-04 Z= -1.146563421336D-03 - I= 5 X= -5.155438563742D-05 Y= -1.438027519816D-04 Z= 1.664811860442D-04 - I= 6 X= -1.296392383223D-04 Y= 1.442757848817D-04 Z= -1.454829882119D-04 - I= 7 X= -8.863673069914D-05 Y= -7.199234467148D-05 Z= 1.444929573831D-04 - I= 8 X= 4.543040875660D-06 Y= 1.472444539976D-04 Z= 4.327919477545D-04 - I= 9 X= -2.155454657484D-04 Y= -4.105018279108D-04 Z= 1.886062790033D-04 - I= 10 X= 8.055308354091D-04 Y= -7.958464523912D-04 Z= 1.056903448672D-03 - I= 11 X= -8.210175056653D-04 Y= 3.552448668608D-04 Z= 7.378544602754D-04 - Leave Link 703 at Thu May 23 14:26:00 2019, MaxMem= 671088640 cpu: 92.2 elap: 4.6 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-5.91571117D-01 3.37138782D-02 7.20280053D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000432603 0.000347431 -0.000055496 - 2 8 0.000485066 -0.000003203 -0.001593391 - 3 6 0.000285141 -0.000042756 0.000213804 - 4 6 0.000158715 0.000473907 -0.001146563 - 5 1 -0.000051554 -0.000143803 0.000166481 - 6 1 -0.000129639 0.000144276 -0.000145483 - 7 1 -0.000088637 -0.000071992 0.000144493 - 8 1 0.000004543 0.000147244 0.000432792 - 9 1 -0.000215545 -0.000410502 0.000188606 - 10 1 0.000805531 -0.000795846 0.001056903 - 11 1 -0.000821018 0.000355245 0.000737854 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001593391 RMS 0.000525866 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000389783 -0.000227681 0.000327359 - 2 8 0.000304541 -0.001338838 -0.000942849 - 3 6 0.000299240 0.000195353 0.000033736 - 4 6 0.000090287 -0.001221293 -0.000254319 - 5 1 -0.000050500 0.000219294 -0.000020323 - 6 1 -0.000125873 -0.000197855 0.000061618 - 7 1 -0.000080592 0.000162252 0.000033118 - 8 1 0.000069810 0.000279885 0.000354684 - 9 1 -0.000242813 0.000388431 -0.000201761 - 10 1 0.000811220 0.001301560 -0.000217163 - 11 1 -0.000685538 0.000438891 0.000825900 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001338838 RMS 0.000525866 - Final forces over variables, Energy=-2.30711712D+02: - 5.67369118D-04-7.34691163D-05-7.31859292D-05-1.00320130D-04 - -9.80297018D-06 5.32366795D-05 4.69184221D-05-7.75636927D-06 - 5.02625536D-06-1.74898410D-04 8.43577729D-04-8.56394393D-04 - 5.70334484D-05 9.06119330D-05-1.62304168D-04 8.86251634D-06 - 4.07262150D-05-2.26156395D-05 4.79753876D-05 1.21902104D-04 - 1.75736119D-04-7.19181740D-04-5.68529456D-05 2.53528144D-04 - 2.49349338D-04-7.38897387D-04 1.54771307D-04-2.92512715D-04 - -1.68552379D-04 7.58062040D-05-5.22334170D-05-1.54766106D-06 - 7.32007670D-05-5.48388540D-05-4.15309807D-06 1.14363342D-04 - -1.36762794D-05 3.70094765D-05 8.39556785D-05-4.16105698D-05 - 1.52028847D-04 - Leave Link 716 at Thu May 23 14:26:00 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001336439 RMS 0.000450599 - Search for a saddle point. - Step number 58 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 57 58 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00007 0.00045 0.00157 0.00290 0.00631 - Eigenvalues --- 0.02199 0.02728 0.03695 0.04519 0.04558 - Eigenvalues --- 0.04694 0.09055 0.11533 0.11916 0.12812 - Eigenvalues --- 0.13591 0.16181 0.17365 0.29851 0.33729 - Eigenvalues --- 0.33923 0.34302 0.34904 0.35159 0.36645 - Eigenvalues --- 0.48682 0.52839 - Eigenvectors required to have negative eigenvalues: - D1 D3 A2 A16 D15 - 1 -0.71482 -0.69602 0.04358 0.02008 0.01693 - D14 D13 D2 D12 D9 - 1 0.01583 0.01523 0.01245 0.01236 0.01216 - RFO step: Lambda0=8.517049968D-06 Lambda=-6.71697132D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.01428384 RMS(Int)= 0.08773496 - Iteration 2 RMS(Cart)= 0.01012244 RMS(Int)= 0.08159908 - Iteration 3 RMS(Cart)= 0.00916654 RMS(Int)= 0.07591735 - Iteration 4 RMS(Cart)= 0.00838447 RMS(Int)= 0.07060505 - Iteration 5 RMS(Cart)= 0.00774365 RMS(Int)= 0.06560254 - Iteration 6 RMS(Cart)= 0.00722122 RMS(Int)= 0.06087235 - Iteration 7 RMS(Cart)= 0.00685467 RMS(Int)= 0.05631698 - Iteration 8 RMS(Cart)= 0.00574704 RMS(Int)= 0.05250388 - Iteration 9 RMS(Cart)= 0.00479699 RMS(Int)= 0.04933339 - Iteration 10 RMS(Cart)= 0.00409165 RMS(Int)= 0.04663720 - Iteration 11 RMS(Cart)= 0.00355040 RMS(Int)= 0.04430337 - Iteration 12 RMS(Cart)= 0.00312313 RMS(Int)= 0.04225454 - Iteration 13 RMS(Cart)= 0.00277835 RMS(Int)= 0.04043499 - Iteration 14 RMS(Cart)= 0.00249490 RMS(Int)= 0.03880346 - Iteration 15 RMS(Cart)= 0.00225819 RMS(Int)= 0.03732860 - Iteration 16 RMS(Cart)= 0.00205786 RMS(Int)= 0.03598610 - Iteration 17 RMS(Cart)= 0.00188634 RMS(Int)= 0.03475673 - Iteration 18 RMS(Cart)= 0.00173800 RMS(Int)= 0.03362505 - Iteration 19 RMS(Cart)= 0.00160857 RMS(Int)= 0.03257850 - Iteration 20 RMS(Cart)= 0.00149475 RMS(Int)= 0.03160672 - Iteration 21 RMS(Cart)= 0.00139397 RMS(Int)= 0.03070108 - Iteration 22 RMS(Cart)= 0.00130417 RMS(Int)= 0.02985431 - Iteration 23 RMS(Cart)= 0.00122370 RMS(Int)= 0.02906025 - Iteration 24 RMS(Cart)= 0.00115123 RMS(Int)= 0.02831362 - Iteration 25 RMS(Cart)= 0.00108567 RMS(Int)= 0.02760988 - Iteration 26 RMS(Cart)= 0.00102610 RMS(Int)= 0.02694506 - Iteration 27 RMS(Cart)= 0.00097177 RMS(Int)= 0.02631572 - Iteration 28 RMS(Cart)= 0.00092204 RMS(Int)= 0.02571885 - Iteration 29 RMS(Cart)= 0.00087637 RMS(Int)= 0.02515176 - Iteration 30 RMS(Cart)= 0.00083432 RMS(Int)= 0.02461209 - Iteration 31 RMS(Cart)= 0.00079547 RMS(Int)= 0.02409773 - Iteration 32 RMS(Cart)= 0.00075950 RMS(Int)= 0.02360680 - Iteration 33 RMS(Cart)= 0.00072612 RMS(Int)= 0.02313761 - Iteration 34 RMS(Cart)= 0.00069504 RMS(Int)= 0.02268863 - Iteration 35 RMS(Cart)= 0.00066608 RMS(Int)= 0.02225849 - Iteration 36 RMS(Cart)= 0.00063903 RMS(Int)= 0.02184595 - Iteration 37 RMS(Cart)= 0.00061370 RMS(Int)= 0.02144987 - Iteration 38 RMS(Cart)= 0.00058996 RMS(Int)= 0.02106921 - Iteration 39 RMS(Cart)= 0.00056766 RMS(Int)= 0.02070303 - Iteration 40 RMS(Cart)= 0.00054669 RMS(Int)= 0.02035048 - Iteration 41 RMS(Cart)= 0.00052693 RMS(Int)= 0.02001075 - Iteration 42 RMS(Cart)= 0.00050829 RMS(Int)= 0.01968311 - Iteration 43 RMS(Cart)= 0.00049068 RMS(Int)= 0.01936690 - Iteration 44 RMS(Cart)= 0.00047403 RMS(Int)= 0.01906148 - Iteration 45 RMS(Cart)= 0.00045826 RMS(Int)= 0.01876630 - Iteration 46 RMS(Cart)= 0.00044331 RMS(Int)= 0.01848080 - Iteration 47 RMS(Cart)= 0.00042912 RMS(Int)= 0.01820450 - Iteration 48 RMS(Cart)= 0.00041563 RMS(Int)= 0.01793694 - Iteration 49 RMS(Cart)= 0.00040281 RMS(Int)= 0.01767769 - Iteration 50 RMS(Cart)= 0.00039060 RMS(Int)= 0.01742634 - Iteration 51 RMS(Cart)= 0.00037896 RMS(Int)= 0.01718253 - Iteration 52 RMS(Cart)= 0.00036787 RMS(Int)= 0.01694590 - Iteration 53 RMS(Cart)= 0.00035727 RMS(Int)= 0.01671613 - Iteration 54 RMS(Cart)= 0.00034715 RMS(Int)= 0.01649290 - Iteration 55 RMS(Cart)= 0.00033748 RMS(Int)= 0.01627594 - Iteration 56 RMS(Cart)= 0.00032822 RMS(Int)= 0.01606497 - Iteration 57 RMS(Cart)= 0.00031935 RMS(Int)= 0.01585973 - Iteration 58 RMS(Cart)= 0.00031085 RMS(Int)= 0.01565998 - Iteration 59 RMS(Cart)= 0.00030271 RMS(Int)= 0.01546551 - Iteration 60 RMS(Cart)= 0.00029489 RMS(Int)= 0.01527608 - Iteration 61 RMS(Cart)= 0.00028738 RMS(Int)= 0.01509151 - Iteration 62 RMS(Cart)= 0.00028017 RMS(Int)= 0.01491160 - Iteration 63 RMS(Cart)= 0.00027323 RMS(Int)= 0.01473617 - Iteration 64 RMS(Cart)= 0.00026657 RMS(Int)= 0.01456505 - Iteration 65 RMS(Cart)= 0.00026015 RMS(Int)= 0.01439808 - Iteration 66 RMS(Cart)= 0.00025395 RMS(Int)= 0.01423511 - Iteration 67 RMS(Cart)= 0.00024800 RMS(Int)= 0.01407598 - Iteration 68 RMS(Cart)= 0.00024226 RMS(Int)= 0.01392055 - Iteration 69 RMS(Cart)= 0.00023672 RMS(Int)= 0.01376871 - Iteration 70 RMS(Cart)= 0.00023138 RMS(Int)= 0.01362031 - Iteration 71 RMS(Cart)= 0.00022622 RMS(Int)= 0.01347524 - Iteration 72 RMS(Cart)= 0.00022124 RMS(Int)= 0.01333338 - Iteration 73 RMS(Cart)= 0.00021643 RMS(Int)= 0.01319463 - Iteration 74 RMS(Cart)= 0.00021178 RMS(Int)= 0.01305888 - Iteration 75 RMS(Cart)= 0.00020728 RMS(Int)= 0.01292604 - Iteration 76 RMS(Cart)= 0.00020292 RMS(Int)= 0.01279600 - Iteration 77 RMS(Cart)= 0.00019871 RMS(Int)= 0.01266868 - Iteration 78 RMS(Cart)= 0.00019463 RMS(Int)= 0.01254399 - Iteration 79 RMS(Cart)= 0.00019068 RMS(Int)= 0.01242185 - Iteration 80 RMS(Cart)= 0.00018685 RMS(Int)= 0.01230218 - Iteration 81 RMS(Cart)= 0.00018314 RMS(Int)= 0.01218490 - Iteration 82 RMS(Cart)= 0.00017954 RMS(Int)= 0.01206994 - Iteration 83 RMS(Cart)= 0.00017605 RMS(Int)= 0.01195723 - Iteration 84 RMS(Cart)= 0.00017267 RMS(Int)= 0.01184670 - Iteration 85 RMS(Cart)= 0.00016938 RMS(Int)= 0.01173830 - Iteration 86 RMS(Cart)= 0.00016619 RMS(Int)= 0.01163195 - Iteration 87 RMS(Cart)= 0.00016309 RMS(Int)= 0.01152760 - Iteration 88 RMS(Cart)= 0.00016007 RMS(Int)= 0.01142519 - Iteration 89 RMS(Cart)= 0.00015715 RMS(Int)= 0.01132466 - Iteration 90 RMS(Cart)= 0.00015430 RMS(Int)= 0.01122597 - Iteration 91 RMS(Cart)= 0.00015153 RMS(Int)= 0.01112906 - Iteration 92 RMS(Cart)= 0.00014884 RMS(Int)= 0.01103389 - Iteration 93 RMS(Cart)= 0.00014622 RMS(Int)= 0.01094040 - Iteration 94 RMS(Cart)= 0.00014368 RMS(Int)= 0.01084855 - Iteration 95 RMS(Cart)= 0.00014119 RMS(Int)= 0.01075830 - Iteration 96 RMS(Cart)= 0.00013878 RMS(Int)= 0.01066961 - Iteration 97 RMS(Cart)= 0.00013643 RMS(Int)= 0.01058243 - Iteration 98 RMS(Cart)= 0.00013413 RMS(Int)= 0.01049673 - Iteration 99 RMS(Cart)= 0.00013190 RMS(Int)= 0.01041247 - Iteration100 RMS(Cart)= 0.00012972 RMS(Int)= 0.01032961 - New curvilinear step not converged. - ITry= 1 IFail=1 DXMaxC= 3.70D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01536560 RMS(Int)= 0.07720197 - Iteration 2 RMS(Cart)= 0.01601548 RMS(Int)= 0.06703425 - Iteration 3 RMS(Cart)= 0.01855415 RMS(Int)= 0.05474819 - Iteration 4 RMS(Cart)= 0.01948984 RMS(Int)= 0.04155975 - Iteration 5 RMS(Cart)= 0.01825575 RMS(Int)= 0.02938969 - Iteration 6 RMS(Cart)= 0.01880199 RMS(Int)= 0.01703427 - Iteration 7 RMS(Cart)= 0.01989035 RMS(Int)= 0.00487555 - Iteration 8 RMS(Cart)= 0.00820771 RMS(Int)= 0.00136428 - Iteration 9 RMS(Cart)= 0.00066191 RMS(Int)= 0.00088251 - Iteration 10 RMS(Cart)= 0.00003993 RMS(Int)= 0.00088224 - Iteration 11 RMS(Cart)= 0.00000004 RMS(Int)= 0.00088224 - ITry= 2 IFail=0 DXMaxC= 3.72D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47360 -0.00134 0.00000 -0.00132 -0.00119 2.47241 - R2 1.83748 0.00021 0.00000 0.00026 0.00023 1.83771 - R3 4.85970 0.00111 0.00000 0.26162 0.23546 5.09516 - R4 2.87884 0.00002 0.00000 0.00017 0.00015 2.87899 - R5 2.05981 -0.00007 0.00000 0.00000 0.00000 2.05981 - R6 2.06014 -0.00011 0.00000 -0.00134 -0.00121 2.05893 - R7 2.05878 0.00018 0.00000 0.00060 0.00054 2.05932 - R8 2.06023 -0.00028 0.00000 -0.00118 -0.00106 2.05917 - R9 2.05919 0.00005 0.00000 0.00044 0.00039 2.05959 - R10 2.05725 0.00012 0.00000 0.00041 0.00037 2.05762 - A1 1.85563 -0.00131 0.00000 -0.00189 -0.00549 1.85014 - A2 1.31359 0.00106 0.00000 -0.01777 -0.01978 1.29381 - A3 3.06529 0.00065 0.00000 0.08118 0.07134 3.13662 - A4 1.94522 0.00019 0.00000 0.00087 0.00078 1.94600 - A5 1.93363 -0.00006 0.00000 0.00170 0.00153 1.93516 - A6 1.94265 -0.00004 0.00000 -0.00323 -0.00291 1.93974 - A7 1.88247 -0.00007 0.00000 0.00002 0.00002 1.88248 - A8 1.88139 -0.00013 0.00000 -0.00038 -0.00034 1.88104 - A9 1.87564 0.00010 0.00000 0.00107 0.00096 1.87661 - A10 1.93316 0.00051 0.00000 0.00860 0.00774 1.94090 - A11 1.94717 -0.00026 0.00000 -0.00617 -0.00559 1.94158 - A12 1.93330 -0.00063 0.00000 -0.00432 -0.00393 1.92937 - A13 1.88041 0.00002 0.00000 0.00140 0.00128 1.88169 - A14 1.87358 0.00014 0.00000 0.00780 0.00701 1.88059 - A15 1.89370 0.00024 0.00000 -0.00690 -0.00626 1.88744 - A16 1.87779 0.00034 0.00000 0.03567 0.03210 1.90989 - D1 -1.93113 0.00015 0.00000 -0.14788 -0.13282 -2.06395 - D2 2.53095 -0.00044 0.00000 -0.18513 -0.16633 2.36462 - D3 0.58005 -0.00004 0.00000 -0.31150 -0.28063 0.29942 - D4 1.00829 0.00012 0.00000 0.05816 0.05234 1.06063 - D5 -1.08634 -0.00008 0.00000 0.05470 0.04924 -1.03709 - D6 3.08526 0.00022 0.00000 0.07064 0.06357 -3.13435 - D7 -1.08795 0.00012 0.00000 0.05641 0.05076 -1.03719 - D8 3.10060 -0.00008 0.00000 0.05295 0.04767 -3.13492 - D9 0.98901 0.00023 0.00000 0.06889 0.06199 1.05101 - D10 3.10929 0.00006 0.00000 0.05606 0.05045 -3.12344 - D11 1.01466 -0.00014 0.00000 0.05260 0.04735 1.06202 - D12 -1.09692 0.00017 0.00000 0.06854 0.06168 -1.03524 - D13 -1.30778 0.00002 0.00000 0.18785 0.16908 -1.13871 - D14 0.80480 0.00036 0.00000 0.20072 0.18065 0.98545 - D15 2.83247 0.00058 0.00000 0.20292 0.18261 3.01508 - Item Value Threshold Converged? - Maximum Force 0.001336 0.000450 NO - RMS Force 0.000451 0.000300 NO - Maximum Displacement 0.371971 0.001800 NO - RMS Displacement 0.135088 0.001200 NO - Predicted change in Energy=-4.010471D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:26:01 2019, MaxMem= 671088640 cpu: 2.1 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.400896 -0.636539 -0.457724 - 2 8 0 1.564677 0.651521 -0.296977 - 3 6 0 -1.931618 0.199537 -0.357824 - 4 6 0 -1.462082 -0.319670 0.995317 - 5 1 0 -2.883288 -0.245609 -0.648134 - 6 1 0 -1.204113 -0.030375 -1.135623 - 7 1 0 -2.062012 1.281307 -0.339971 - 8 1 0 -1.313803 -1.398977 0.973489 - 9 1 0 -2.188819 -0.098713 1.776907 - 10 1 0 2.088489 -0.918022 -1.085170 - 11 1 0 -0.514946 0.139968 1.273257 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308344 0.000000 - 3 C 3.437245 3.525915 0.000000 - 4 C 3.226202 3.431401 1.523493 0.000000 - 5 H 4.306195 4.551104 1.090005 2.173993 0.000000 - 6 H 2.759176 2.972291 1.089539 2.165906 1.761703 - 7 H 3.960268 3.681216 1.089746 2.169340 1.760945 - 8 H 3.162162 3.755565 2.170101 1.089663 2.534404 - 9 H 4.262498 4.353457 2.170757 1.089886 2.526795 - 10 H 0.972473 1.832782 4.235473 4.158486 5.036040 - 11 H 2.696240 2.655590 2.161234 1.088845 3.073997 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757715 0.000000 - 8 H 2.516636 3.077160 0.000000 - 9 H 3.075248 2.530160 1.761199 0.000000 - 10 H 3.410526 4.755946 4.005618 5.211345 0.000000 - 11 H 2.511309 2.509696 1.759654 1.764223 3.668705 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 7.95D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.590004 -0.254792 0.528847 - 2 8 0 -1.714417 0.296405 -0.651181 - 3 6 0 1.687505 0.718212 0.174095 - 4 6 0 1.517828 -0.754167 -0.178527 - 5 1 0 2.554628 0.878128 0.814903 - 6 1 0 0.810240 1.095404 0.698716 - 7 1 0 1.819699 1.324207 -0.721918 - 8 1 0 1.367315 -1.358744 0.715452 - 9 1 0 2.395146 -1.139528 -0.697816 - 10 1 0 -2.396165 -0.021445 1.020130 - 11 1 0 0.652502 -0.895199 -0.824207 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7716916 2.6714865 2.5745706 - Leave Link 202 at Thu May 23 14:26:01 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.7187131243 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:26:01 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.12D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:26:01 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:26:01 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999845 -0.002877 0.007270 -0.015806 Ang= -2.02 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652903938694 - Leave Link 401 at Thu May 23 14:26:02 2019, MaxMem= 671088640 cpu: 11.1 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.698191676712 - DIIS: error= 7.58D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.698191676712 IErMin= 1 ErrMin= 7.58D-03 - ErrMax= 7.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-02 BMatP= 4.06D-02 - IDIUse=3 WtCom= 9.24D-01 WtEn= 7.58D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.008 Goal= None Shift= 0.000 - Gap= 0.984 Goal= None Shift= 0.000 - GapD= 0.984 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.68D-04 MaxDP=8.35D-03 OVMax= 3.16D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711266379582 Delta-E= -0.013074702870 Rises=F Damp=F - DIIS: error= 1.17D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711266379582 IErMin= 2 ErrMin= 1.17D-03 - ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 4.06D-02 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 - Coeff-Com: -0.135D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.134D+00 0.113D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.04D-04 MaxDP=2.39D-03 DE=-1.31D-02 OVMax= 8.44D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711906705757 Delta-E= -0.000640326175 Rises=F Damp=F - DIIS: error= 7.48D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711906705757 IErMin= 3 ErrMin= 7.48D-04 - ErrMax= 7.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-04 BMatP= 1.17D-03 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.48D-03 - Coeff-Com: -0.610D-01 0.419D+00 0.643D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.606D-01 0.415D+00 0.645D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.95D-05 MaxDP=1.14D-03 DE=-6.40D-04 OVMax= 4.27D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711953375064 Delta-E= -0.000046669306 Rises=F Damp=F - DIIS: error= 4.54D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711953375064 IErMin= 4 ErrMin= 4.54D-04 - ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 3.15D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.54D-03 - Coeff-Com: 0.109D-01-0.154D+00 0.401D+00 0.742D+00 - Coeff-En: 0.000D+00 0.000D+00 0.172D+00 0.828D+00 - Coeff: 0.109D-01-0.154D+00 0.400D+00 0.743D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.85D-05 MaxDP=5.03D-04 DE=-4.67D-05 OVMax= 2.21D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711983131751 Delta-E= -0.000029756687 Rises=F Damp=F - DIIS: error= 1.04D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711983131751 IErMin= 5 ErrMin= 1.04D-04 - ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 1.33D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 - Coeff-Com: 0.369D-02-0.335D-01 0.124D-01 0.788D-01 0.939D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.369D-02-0.335D-01 0.124D-01 0.787D-01 0.939D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.82D-06 MaxDP=2.55D-04 DE=-2.98D-05 OVMax= 1.43D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.712020438644 Delta-E= -0.000037306893 Rises=F Damp=F - DIIS: error= 7.26D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712020438644 IErMin= 1 ErrMin= 7.26D-05 - ErrMax= 7.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 1.80D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.82D-06 MaxDP=2.55D-04 DE=-3.73D-05 OVMax= 1.26D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712021832986 Delta-E= -0.000001394342 Rises=F Damp=F - DIIS: error= 6.05D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712021832986 IErMin= 2 ErrMin= 6.05D-05 - ErrMax= 6.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-07 BMatP= 1.80D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.152D+00 0.848D+00 - Coeff: 0.152D+00 0.848D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.92D-06 MaxDP=1.58D-04 DE=-1.39D-06 OVMax= 9.44D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712022571698 Delta-E= -0.000000738712 Rises=F Damp=F - DIIS: error= 5.29D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712022571698 IErMin= 3 ErrMin= 5.29D-05 - ErrMax= 5.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 5.92D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.168D+00 0.216D+00 0.953D+00 - Coeff: -0.168D+00 0.216D+00 0.953D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.38D-06 MaxDP=1.68D-04 DE=-7.39D-07 OVMax= 1.15D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712023314682 Delta-E= -0.000000742984 Rises=F Damp=F - DIIS: error= 4.43D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712023314682 IErMin= 4 ErrMin= 4.43D-05 - ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 3.56D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.455D-01-0.665D+00-0.727D+00 0.235D+01 - Coeff: 0.455D-01-0.665D+00-0.727D+00 0.235D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.80D-06 MaxDP=3.97D-04 DE=-7.43D-07 OVMax= 2.71D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712024563739 Delta-E= -0.000001249057 Rises=F Damp=F - DIIS: error= 2.64D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712024563739 IErMin= 5 ErrMin= 2.64D-05 - ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 2.12D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.962D-01-0.521D+00-0.856D+00 0.156D+01 0.716D+00 - Coeff: 0.962D-01-0.521D+00-0.856D+00 0.156D+01 0.716D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.12D-06 MaxDP=2.18D-04 DE=-1.25D-06 OVMax= 1.43D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712025004058 Delta-E= -0.000000440319 Rises=F Damp=F - DIIS: error= 1.76D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712025004058 IErMin= 6 ErrMin= 1.76D-05 - ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-08 BMatP= 1.41D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.376D-01 0.677D+00 0.702D+00-0.243D+01 0.570D-01 0.203D+01 - Coeff: -0.376D-01 0.677D+00 0.702D+00-0.243D+01 0.570D-01 0.203D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.02D-06 MaxDP=3.53D-04 DE=-4.40D-07 OVMax= 2.45D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712025405534 Delta-E= -0.000000401476 Rises=F Damp=F - DIIS: error= 5.15D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712025405534 IErMin= 7 ErrMin= 5.15D-06 - ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 5.59D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.370D-01 0.393D+00 0.484D+00-0.134D+01-0.179D+00 0.813D+00 - Coeff-Com: 0.862D+00 - Coeff: -0.370D-01 0.393D+00 0.484D+00-0.134D+01-0.179D+00 0.813D+00 - Coeff: 0.862D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.14D-06 MaxDP=1.07D-04 DE=-4.01D-07 OVMax= 7.44D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712025439717 Delta-E= -0.000000034183 Rises=F Damp=F - DIIS: error= 1.24D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712025439717 IErMin= 8 ErrMin= 1.24D-06 - ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.04D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.116D-02-0.421D-01-0.262D-01 0.169D+00-0.624D-01-0.200D+00 - Coeff-Com: 0.200D+00 0.963D+00 - Coeff: -0.116D-02-0.421D-01-0.262D-01 0.169D+00-0.624D-01-0.200D+00 - Coeff: 0.200D+00 0.963D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.01D-07 MaxDP=2.45D-05 DE=-3.42D-08 OVMax= 1.72D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712025441501 Delta-E= -0.000000001784 Rises=F Damp=F - DIIS: error= 2.93D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712025441501 IErMin= 9 ErrMin= 2.93D-07 - ErrMax= 2.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-11 BMatP= 1.01D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.327D-02-0.416D-01-0.484D-01 0.148D+00 0.622D-02-0.104D+00 - Coeff-Com: -0.467D-01 0.133D+00 0.950D+00 - Coeff: 0.327D-02-0.416D-01-0.484D-01 0.148D+00 0.622D-02-0.104D+00 - Coeff: -0.467D-01 0.133D+00 0.950D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.85D-08 MaxDP=2.17D-06 DE=-1.78D-09 OVMax= 1.35D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712025441546 Delta-E= -0.000000000045 Rises=F Damp=F - DIIS: error= 7.67D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712025441546 IErMin=10 ErrMin= 7.67D-08 - ErrMax= 7.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-12 BMatP= 5.95D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.284D-03 0.895D-02 0.821D-02-0.337D-01 0.260D-02 0.334D-01 - Coeff-Com: -0.106D-01-0.102D+00-0.149D+00 0.124D+01 - Coeff: -0.284D-03 0.895D-02 0.821D-02-0.337D-01 0.260D-02 0.334D-01 - Coeff: -0.106D-01-0.102D+00-0.149D+00 0.124D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.85D-08 MaxDP=7.03D-07 DE=-4.55D-11 OVMax= 4.69D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.712025441552 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 4.11D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712025441552 IErMin=11 ErrMin= 4.11D-08 - ErrMax= 4.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-13 BMatP= 4.96D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.296D-03 0.501D-02 0.532D-02-0.180D-01-0.706D-03 0.162D-01 - Coeff-Com: -0.207D-03-0.340D-01-0.979D-01 0.288D+00 0.837D+00 - Coeff: -0.296D-03 0.501D-02 0.532D-02-0.180D-01-0.706D-03 0.162D-01 - Coeff: -0.207D-03-0.340D-01-0.979D-01 0.288D+00 0.837D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.70D-09 MaxDP=8.05D-08 DE=-5.29D-12 OVMax= 3.93D-07 - - SCF Done: E(UM062X) = -230.712025442 A.U. after 16 cycles - NFock= 16 Conv=0.27D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - = 0.000000000000E+00 - KE= 2.294979339835D+02 PE=-7.845652682011D+02 EE= 2.026365956517D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:26:45 2019, MaxMem= 671088640 cpu: 621.1 elap: 43.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 2.70D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709716 working-precision words and 3274 shell-pairs - IPart= 0 NShTot= 3274 NBatch= 63 AvBLen= 52.0 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461340 working-precision words and 3390 shell-pairs - PRISM was handed 33461340 working-precision words and 3390 shell-pairs - PRISM was handed 33461340 working-precision words and 3390 shell-pairs - PRISM was handed 33461340 working-precision words and 3390 shell-pairs - PRISM was handed 33461340 working-precision words and 3390 shell-pairs - PRISM was handed 33461340 working-precision words and 3390 shell-pairs - PRISM was handed 33461340 working-precision words and 3390 shell-pairs - PRISM was handed 33461340 working-precision words and 3390 shell-pairs - PRISM was handed 33461340 working-precision words and 3390 shell-pairs - PRISM was handed 33461340 working-precision words and 3390 shell-pairs - PRISM was handed 33461340 working-precision words and 3390 shell-pairs - PRISM was handed 33461340 working-precision words and 3390 shell-pairs - PRISM was handed 33461340 working-precision words and 3390 shell-pairs - PRISM was handed 33461340 working-precision words and 3390 shell-pairs - PRISM was handed 33461340 working-precision words and 3390 shell-pairs - PRISM was handed 33461340 working-precision words and 3390 shell-pairs - PRISM was handed 33461340 working-precision words and 3390 shell-pairs - PRISM was handed 33461340 working-precision words and 3390 shell-pairs - PRISM was handed 33461340 working-precision words and 3390 shell-pairs - PRISM was handed 33461340 working-precision words and 3390 shell-pairs - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 2 NShTot= 194 NBatch= 50 AvBLen= 3.9 - IPart= 8 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 0 NShTot= 207 NBatch= 60 AvBLen= 3.5 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 10 NShTot= 165 NBatch= 25 AvBLen= 6.6 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 13 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 4 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 19 NShTot= 149 NBatch= 21 AvBLen= 7.1 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 7 NShTot= 171 NBatch= 29 AvBLen= 5.9 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 1 NShTot= 202 NBatch= 57 AvBLen= 3.5 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475510 working-precision words and 3141 shell-pairs - PRISM was handed 33475510 working-precision words and 3141 shell-pairs - PRISM was handed 33475510 working-precision words and 3141 shell-pairs - PRISM was handed 33475510 working-precision words and 3141 shell-pairs - PRISM was handed 33475510 working-precision words and 3141 shell-pairs - PRISM was handed 33475510 working-precision words and 3141 shell-pairs - PRISM was handed 33475510 working-precision words and 3141 shell-pairs - PRISM was handed 33475510 working-precision words and 3141 shell-pairs - PRISM was handed 33475510 working-precision words and 3141 shell-pairs - PRISM was handed 33475510 working-precision words and 3141 shell-pairs - PRISM was handed 33475510 working-precision words and 3141 shell-pairs - PRISM was handed 33475510 working-precision words and 3141 shell-pairs - PRISM was handed 33475510 working-precision words and 3141 shell-pairs - PRISM was handed 33475510 working-precision words and 3141 shell-pairs - PRISM was handed 33475510 working-precision words and 3141 shell-pairs - PRISM was handed 33475510 working-precision words and 3141 shell-pairs - PRISM was handed 33475510 working-precision words and 3141 shell-pairs - PRISM was handed 33475510 working-precision words and 3141 shell-pairs - PRISM was handed 33475510 working-precision words and 3141 shell-pairs - PRISM was handed 33475510 working-precision words and 3141 shell-pairs - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 19 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 4 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 0 NShTot= 2101 NBatch= 191 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 1 NShTot= 2035 NBatch= 185 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 5 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -6.588414493023D-01 Y= 1.397448045872D-02 Z= 6.634473033474D-01 - I= 1 X= 4.486345746844D-01 Y= -5.143289137541D+00 Z= 7.740018711128D+00 - I= 2 X= -3.917945238854D+00 Y= 4.718025788797D+00 Z= -1.027998959354D+01 - I= 3 X= 2.687652611458D+00 Y= 2.273506614557D+00 Z= 6.178780388622D-01 - I= 4 X= 2.527704167665D+00 Y= -2.417094885345D+00 Z= -5.949166057911D-01 - I= 5 X= 2.385969233821D+00 Y= 7.537113908533D-01 Z= 1.651049564270D+00 - I= 6 X= -1.753648279350D+00 Y= 1.492553268354D+00 Z= 1.506694585607D+00 - I= 7 X= 5.855052516409D-01 Y= 1.907228301842D+00 Z= -2.175064278051D+00 - I= 8 X= -1.563802858919D-01 Y= -1.933629312700D+00 Z= 2.182105692633D+00 - I= 9 X= 2.357997087388D+00 Y= -1.323078737196D+00 Z= -1.393703512934D+00 - I= 10 X= -3.366827344121D+00 Y= 5.682720931711D-01 Z= 2.583029370447D+00 - I= 11 X= -1.798661778440D+00 Y= -8.962053847921D-01 Z= -1.837101972634D+00 - Leave Link 701 at Thu May 23 14:26:46 2019, MaxMem= 671088640 cpu: 5.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:26:46 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732158 working-precision words and 3276 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5367726 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471359 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471359 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471359 working-precision words and 3276 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471359 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471359 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471359 working-precision words and 3276 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471359 working-precision words and 3276 shell-pairs - PrismC was handed 33471359 working-precision words and 3276 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471359 working-precision words and 3276 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471359 working-precision words and 3276 shell-pairs - PrismC was handed 33471359 working-precision words and 3276 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471359 working-precision words and 3276 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471359 working-precision words and 3276 shell-pairs - PrismC was handed 33471359 working-precision words and 3276 shell-pairs - PrismC was handed 33471359 working-precision words and 3276 shell-pairs - PrismC was handed 33471359 working-precision words and 3276 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471359 working-precision words and 3276 shell-pairs - PrismC was handed 33471359 working-precision words and 3276 shell-pairs - PrismC was handed 33471359 working-precision words and 3276 shell-pairs - PrismC was handed 33471359 working-precision words and 3276 shell-pairs - IPart= 5 NShTot= 354656 NShNF= 354656 NShFF= 0 MinMC= 7 - NShCPU= 354656 NBCPU= 7679 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 193218 NShNF= 193218 NShFF= 0 MinMC= 7 - NShCPU= 193218 NBCPU= 4991 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 195796 NShNF= 195796 NShFF= 0 MinMC= 7 - NShCPU= 195796 NBCPU= 4361 AvBCPU= 44.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 179872 NShNF= 179872 NShFF= 0 MinMC= 7 - NShCPU= 179872 NBCPU= 4331 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 201771 NShNF= 201771 NShFF= 0 MinMC= 7 - NShCPU= 201771 NBCPU= 4995 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 202061 NShNF= 202061 NShFF= 0 MinMC= 7 - NShCPU= 202061 NBCPU= 5088 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 185032 NShNF= 185032 NShFF= 0 MinMC= 7 - NShCPU= 185032 NBCPU= 4989 AvBCPU= 37.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 224581 NShNF= 224581 NShFF= 0 MinMC= 7 - NShCPU= 224581 NBCPU= 5015 AvBCPU= 44.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 177851 NShNF= 177851 NShFF= 0 MinMC= 7 - NShCPU= 177851 NBCPU= 4134 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 200419 NShNF= 200419 NShFF= 0 MinMC= 7 - NShCPU= 200419 NBCPU= 4453 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 170931 NShNF= 170931 NShFF= 0 MinMC= 7 - NShCPU= 170931 NBCPU= 3732 AvBCPU= 45.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 196514 NShNF= 196514 NShFF= 0 MinMC= 7 - NShCPU= 196514 NBCPU= 4789 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 162492 NShNF= 162492 NShFF= 0 MinMC= 7 - NShCPU= 162492 NBCPU= 3991 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 219028 NShNF= 219028 NShFF= 0 MinMC= 7 - NShCPU= 219028 NBCPU= 4808 AvBCPU= 45.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 279316 NShNF= 279316 NShFF= 0 MinMC= 7 - NShCPU= 279316 NBCPU= 7241 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 212475 NShNF= 212475 NShFF= 0 MinMC= 7 - NShCPU= 212475 NBCPU= 5259 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 209062 NShNF= 209062 NShFF= 0 MinMC= 7 - NShCPU= 209062 NBCPU= 4654 AvBCPU= 44.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 187410 NShNF= 187410 NShFF= 0 MinMC= 7 - NShCPU= 187410 NBCPU= 4486 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 351729 NShNF= 351729 NShFF= 0 MinMC= 7 - NShCPU= 351729 NBCPU= 7789 AvBCPU= 45.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 187081 NShNF= 187081 NShFF= 0 MinMC= 7 - NShCPU= 187081 NBCPU= 4072 AvBCPU= 45.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5777409 LenVP= 33471360 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 3 12089 of 14074 points in 14 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11044 of 12144 points in 10 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10841 of 12290 points in 12 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9383 of 10072 points in 10 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10953 of 11730 points in 11 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 11741 of 13142 points in 11 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10167 of 11048 points in 11 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10088 of 10838 points in 10 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10007 of 10732 points in 10 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 12518 of 14314 points in 14 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10995 of 12066 points in 10 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 12037 of 13310 points in 13 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9763 of 10058 points in 10 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11113 of 12088 points in 10 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 14254 of 16076 points in 16 batches and 94 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10640 of 11308 points in 10 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10188 of 11062 points in 12 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 12785 of 14174 points in 12 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 12505 of 13612 points in 13 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 12113 of 13218 points in 11 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -6.588414493023D-01 Y= 1.397448045872D-02 Z= 6.634473033474D-01 - I= 1 X= -4.527557008077D-04 Y= 4.640878963436D-04 Z= -4.042985678385D-04 - I= 2 X= 1.241328247215D-04 Y= -1.851037482696D-04 Z= -3.220210283743D-04 - I= 3 X= 8.389678368381D-05 Y= -5.257745365661D-05 Z= -7.209220862769D-05 - I= 4 X= 2.922156316787D-05 Y= -3.674081190503D-04 Z= 2.254170270590D-04 - I= 5 X= -1.894623656185D-06 Y= -1.504880020275D-05 Z= 1.843276448588D-06 - I= 6 X= 3.075531437724D-05 Y= 1.511247098018D-05 Z= 3.884422359390D-05 - I= 7 X= -7.341760581370D-05 Y= 2.841437338441D-05 Z= -2.937840867423D-05 - I= 8 X= 6.015735663903D-05 Y= 4.035886164822D-05 Z= -3.945982381692D-05 - I= 9 X= -4.953930940577D-06 Y= 1.159291238961D-05 Z= -2.380562064364D-06 - I= 10 X= 2.650793423777D-04 Y= -3.337196828547D-04 Z= 5.445821464365D-04 - I= 11 X= -6.022132373973D-05 Y= 3.942912892532D-04 Z= 5.894392579342D-05 - Leave Link 703 at Thu May 23 14:26:51 2019, MaxMem= 671088640 cpu: 95.6 elap: 4.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-6.58841449D-01 1.39744805D-02 6.63447303D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000452756 0.000464088 -0.000404299 - 2 8 0.000124133 -0.000185104 -0.000322021 - 3 6 0.000083897 -0.000052577 -0.000072092 - 4 6 0.000029222 -0.000367408 0.000225417 - 5 1 -0.000001895 -0.000015049 0.000001843 - 6 1 0.000030755 0.000015112 0.000038844 - 7 1 -0.000073418 0.000028414 -0.000029378 - 8 1 0.000060157 0.000040359 -0.000039460 - 9 1 -0.000004954 0.000011593 -0.000002381 - 10 1 0.000265079 -0.000333720 0.000544582 - 11 1 -0.000060221 0.000394291 0.000058944 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000544582 RMS 0.000219956 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000407798 -0.000592918 0.000256850 - 2 8 0.000050056 -0.000166376 -0.000350975 - 3 6 0.000064033 -0.000031149 -0.000099649 - 4 6 -0.000010002 0.000390787 -0.000183959 - 5 1 -0.000004308 0.000009848 -0.000010858 - 6 1 0.000037349 0.000024012 0.000026677 - 7 1 -0.000070157 -0.000040116 0.000023008 - 8 1 0.000061252 -0.000055240 -0.000001274 - 9 1 -0.000003060 -0.000008382 0.000009219 - 10 1 0.000264329 0.000638059 -0.000034867 - 11 1 0.000018306 -0.000168527 0.000365828 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000638059 RMS 0.000219956 - Final forces over variables, Energy=-2.30712025D+02: - -1.33643851D-03 2.06943008D-04 1.11433220D-03 1.64271813D-05 - -6.53720981D-05-1.12085869D-04 1.78992928D-04-2.79382114D-04 - 4.76539172D-05 1.18060216D-04-1.30970231D-03 1.05597869D-03 - 6.46405212D-04 1.90363435D-04-5.58449232D-05-3.76106370D-05 - -7.26477414D-05-1.26941543D-04 9.67414995D-05 5.06485538D-04 - -2.56291450D-04-6.27881881D-04 2.17854814D-05 1.44633675D-04 - 2.39988942D-04 3.37017589D-04 1.45886100D-04-4.42938782D-04 - -4.07775983D-05 1.20908948D-04-7.80147157D-05 2.23358481D-04 - 1.23516988D-04-7.54066750D-05 2.25966521D-04 6.35100039D-05 - -1.35413660D-04 1.65959537D-04 2.07477957D-05 3.59062141D-04 - 5.83755281D-04 - Leave Link 716 at Thu May 23 14:26:51 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000479039 RMS 0.000153057 - Search for a saddle point. - Step number 59 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 57 58 59 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00044 0.00057 0.00184 0.00280 0.00630 - Eigenvalues --- 0.02112 0.02712 0.03691 0.04519 0.04558 - Eigenvalues --- 0.04694 0.09049 0.11529 0.11916 0.12951 - Eigenvalues --- 0.13695 0.16179 0.17363 0.29850 0.33729 - Eigenvalues --- 0.33923 0.34302 0.34904 0.35159 0.36645 - Eigenvalues --- 0.48701 0.52858 - Eigenvectors required to have negative eigenvalues: - D3 D1 A16 A2 D12 - 1 0.71844 0.69031 0.02840 -0.02730 0.02539 - D6 D2 D9 R3 D10 - 1 0.02507 0.02501 0.02460 0.02402 0.01902 - RFO step: Lambda0=2.800161399D-06 Lambda=-6.28854921D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00493277 RMS(Int)= 0.02658924 - Iteration 2 RMS(Cart)= 0.00077570 RMS(Int)= 0.02611997 - Iteration 3 RMS(Cart)= 0.00074620 RMS(Int)= 0.02566857 - Iteration 4 RMS(Cart)= 0.00071845 RMS(Int)= 0.02523396 - Iteration 5 RMS(Cart)= 0.00069232 RMS(Int)= 0.02481517 - Iteration 6 RMS(Cart)= 0.00066767 RMS(Int)= 0.02441129 - Iteration 7 RMS(Cart)= 0.00064439 RMS(Int)= 0.02402149 - Iteration 8 RMS(Cart)= 0.00062237 RMS(Int)= 0.02364501 - Iteration 9 RMS(Cart)= 0.00060152 RMS(Int)= 0.02328114 - Iteration 10 RMS(Cart)= 0.00058176 RMS(Int)= 0.02292921 - Iteration 11 RMS(Cart)= 0.00056300 RMS(Int)= 0.02258862 - Iteration 12 RMS(Cart)= 0.00054518 RMS(Int)= 0.02225879 - Iteration 13 RMS(Cart)= 0.00052823 RMS(Int)= 0.02193921 - Iteration 14 RMS(Cart)= 0.00051210 RMS(Int)= 0.02162937 - Iteration 15 RMS(Cart)= 0.00049673 RMS(Int)= 0.02132881 - Iteration 16 RMS(Cart)= 0.00048207 RMS(Int)= 0.02103710 - Iteration 17 RMS(Cart)= 0.00046807 RMS(Int)= 0.02075383 - Iteration 18 RMS(Cart)= 0.00045470 RMS(Int)= 0.02047863 - Iteration 19 RMS(Cart)= 0.00044192 RMS(Int)= 0.02021114 - Iteration 20 RMS(Cart)= 0.00042969 RMS(Int)= 0.01995103 - New curvilinear step failed, DQL= 4.40D+00 SP=-3.42D-01. - ITry= 1 IFail=1 DXMaxC= 4.09D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00443925 RMS(Int)= 0.02394868 - Iteration 2 RMS(Cart)= 0.00062827 RMS(Int)= 0.02356908 - Iteration 3 RMS(Cart)= 0.00060688 RMS(Int)= 0.02320242 - Iteration 4 RMS(Cart)= 0.00058663 RMS(Int)= 0.02284800 - Iteration 5 RMS(Cart)= 0.00056744 RMS(Int)= 0.02250518 - Iteration 6 RMS(Cart)= 0.00054923 RMS(Int)= 0.02217337 - Iteration 7 RMS(Cart)= 0.00053194 RMS(Int)= 0.02185202 - Iteration 8 RMS(Cart)= 0.00051549 RMS(Int)= 0.02154060 - Iteration 9 RMS(Cart)= 0.00049984 RMS(Int)= 0.02123865 - Iteration 10 RMS(Cart)= 0.00048493 RMS(Int)= 0.02094570 - Iteration 11 RMS(Cart)= 0.00047072 RMS(Int)= 0.02066135 - Iteration 12 RMS(Cart)= 0.00045715 RMS(Int)= 0.02038519 - Iteration 13 RMS(Cart)= 0.00044419 RMS(Int)= 0.02011686 - Iteration 14 RMS(Cart)= 0.00043179 RMS(Int)= 0.01985602 - Iteration 15 RMS(Cart)= 0.00041994 RMS(Int)= 0.01960234 - Iteration 16 RMS(Cart)= 0.00040859 RMS(Int)= 0.01935551 - Iteration 17 RMS(Cart)= 0.00039771 RMS(Int)= 0.01911525 - Iteration 18 RMS(Cart)= 0.00038729 RMS(Int)= 0.01888129 - Iteration 19 RMS(Cart)= 0.00037728 RMS(Int)= 0.01865336 - Iteration 20 RMS(Cart)= 0.00036768 RMS(Int)= 0.01843124 - Iteration 21 RMS(Cart)= 0.00035845 RMS(Int)= 0.01821469 - Iteration 22 RMS(Cart)= 0.00034958 RMS(Int)= 0.01800349 - Iteration 23 RMS(Cart)= 0.00034104 RMS(Int)= 0.01779744 - Iteration 24 RMS(Cart)= 0.00033283 RMS(Int)= 0.01759634 - Iteration 25 RMS(Cart)= 0.00032492 RMS(Int)= 0.01740002 - Iteration 26 RMS(Cart)= 0.00031730 RMS(Int)= 0.01720829 - Iteration 27 RMS(Cart)= 0.00030996 RMS(Int)= 0.01702099 - Iteration 28 RMS(Cart)= 0.00030288 RMS(Int)= 0.01683796 - Iteration 29 RMS(Cart)= 0.00029604 RMS(Int)= 0.01665905 - Iteration 30 RMS(Cart)= 0.00028944 RMS(Int)= 0.01648413 - Iteration 31 RMS(Cart)= 0.00028307 RMS(Int)= 0.01631304 - Iteration 32 RMS(Cart)= 0.00027691 RMS(Int)= 0.01614566 - Iteration 33 RMS(Cart)= 0.00027095 RMS(Int)= 0.01598187 - Iteration 34 RMS(Cart)= 0.00026519 RMS(Int)= 0.01582155 - New curvilinear step failed, DQL= 4.41D+00 SP=-3.46D-01. - ITry= 2 IFail=1 DXMaxC= 4.61D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00394621 RMS(Int)= 0.02130327 - Iteration 2 RMS(Cart)= 0.00049729 RMS(Int)= 0.02100311 - Iteration 3 RMS(Cart)= 0.00048225 RMS(Int)= 0.02071203 - Iteration 4 RMS(Cart)= 0.00046793 RMS(Int)= 0.02042960 - Iteration 5 RMS(Cart)= 0.00045428 RMS(Int)= 0.02015542 - Iteration 6 RMS(Cart)= 0.00044125 RMS(Int)= 0.01988911 - Iteration 7 RMS(Cart)= 0.00042881 RMS(Int)= 0.01963031 - Iteration 8 RMS(Cart)= 0.00041692 RMS(Int)= 0.01937870 - Iteration 9 RMS(Cart)= 0.00040554 RMS(Int)= 0.01913395 - Iteration 10 RMS(Cart)= 0.00039465 RMS(Int)= 0.01889578 - Iteration 11 RMS(Cart)= 0.00038422 RMS(Int)= 0.01866391 - Iteration 12 RMS(Cart)= 0.00037422 RMS(Int)= 0.01843808 - Iteration 13 RMS(Cart)= 0.00036462 RMS(Int)= 0.01821805 - Iteration 14 RMS(Cart)= 0.00035541 RMS(Int)= 0.01800357 - Iteration 15 RMS(Cart)= 0.00034656 RMS(Int)= 0.01779444 - Iteration 16 RMS(Cart)= 0.00033806 RMS(Int)= 0.01759044 - Iteration 17 RMS(Cart)= 0.00032988 RMS(Int)= 0.01739138 - Iteration 18 RMS(Cart)= 0.00032200 RMS(Int)= 0.01719708 - Iteration 19 RMS(Cart)= 0.00031442 RMS(Int)= 0.01700735 - Iteration 20 RMS(Cart)= 0.00030711 RMS(Int)= 0.01682203 - Iteration 21 RMS(Cart)= 0.00030007 RMS(Int)= 0.01664097 - Iteration 22 RMS(Cart)= 0.00029328 RMS(Int)= 0.01646400 - Iteration 23 RMS(Cart)= 0.00028673 RMS(Int)= 0.01629098 - Iteration 24 RMS(Cart)= 0.00028040 RMS(Int)= 0.01612179 - Iteration 25 RMS(Cart)= 0.00027429 RMS(Int)= 0.01595628 - Iteration 26 RMS(Cart)= 0.00026838 RMS(Int)= 0.01579433 - Iteration 27 RMS(Cart)= 0.00026268 RMS(Int)= 0.01563583 - Iteration 28 RMS(Cart)= 0.00025716 RMS(Int)= 0.01548066 - Iteration 29 RMS(Cart)= 0.00025181 RMS(Int)= 0.01532872 - Iteration 30 RMS(Cart)= 0.00024664 RMS(Int)= 0.01517989 - Iteration 31 RMS(Cart)= 0.00024164 RMS(Int)= 0.01503409 - Iteration 32 RMS(Cart)= 0.00023678 RMS(Int)= 0.01489121 - Iteration 33 RMS(Cart)= 0.00023208 RMS(Int)= 0.01475116 - Iteration 34 RMS(Cart)= 0.00022753 RMS(Int)= 0.01461387 - Iteration 35 RMS(Cart)= 0.00022311 RMS(Int)= 0.01447924 - Iteration 36 RMS(Cart)= 0.00021882 RMS(Int)= 0.01434720 - Iteration 37 RMS(Cart)= 0.00021466 RMS(Int)= 0.01421766 - Iteration 38 RMS(Cart)= 0.00021062 RMS(Int)= 0.01409056 - Iteration 39 RMS(Cart)= 0.00020670 RMS(Int)= 0.01396583 - Iteration 40 RMS(Cart)= 0.00020289 RMS(Int)= 0.01384340 - Iteration 41 RMS(Cart)= 0.00019919 RMS(Int)= 0.01372319 - Iteration 42 RMS(Cart)= 0.00019559 RMS(Int)= 0.01360516 - Iteration 43 RMS(Cart)= 0.00019209 RMS(Int)= 0.01348924 - Iteration 44 RMS(Cart)= 0.00018869 RMS(Int)= 0.01337537 - Iteration 45 RMS(Cart)= 0.00018537 RMS(Int)= 0.01326349 - Iteration 46 RMS(Cart)= 0.00018215 RMS(Int)= 0.01315356 - Iteration 47 RMS(Cart)= 0.00017902 RMS(Int)= 0.01304552 - Iteration 48 RMS(Cart)= 0.00017596 RMS(Int)= 0.01293932 - Iteration 49 RMS(Cart)= 0.00017299 RMS(Int)= 0.01283491 - Iteration 50 RMS(Cart)= 0.00017009 RMS(Int)= 0.01273225 - Iteration 51 RMS(Cart)= 0.00016727 RMS(Int)= 0.01263129 - Iteration 52 RMS(Cart)= 0.00016452 RMS(Int)= 0.01253198 - Iteration 53 RMS(Cart)= 0.00016183 RMS(Int)= 0.01243430 - Iteration 54 RMS(Cart)= 0.00015922 RMS(Int)= 0.01233819 - Iteration 55 RMS(Cart)= 0.00015667 RMS(Int)= 0.01224361 - Iteration 56 RMS(Cart)= 0.00015418 RMS(Int)= 0.01215054 - Iteration 57 RMS(Cart)= 0.00015175 RMS(Int)= 0.01205892 - Iteration 58 RMS(Cart)= 0.00014938 RMS(Int)= 0.01196874 - Iteration 59 RMS(Cart)= 0.00014706 RMS(Int)= 0.01187995 - Iteration 60 RMS(Cart)= 0.00014480 RMS(Int)= 0.01179252 - New curvilinear step failed, DQL= 4.42D+00 SP=-3.49D-01. - ITry= 3 IFail=1 DXMaxC= 5.08D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00345294 RMS(Int)= 0.01865345 - Iteration 2 RMS(Cart)= 0.00038345 RMS(Int)= 0.01842217 - Iteration 3 RMS(Cart)= 0.00037319 RMS(Int)= 0.01819709 - Iteration 4 RMS(Cart)= 0.00036337 RMS(Int)= 0.01797793 - Iteration 5 RMS(Cart)= 0.00035397 RMS(Int)= 0.01776445 - Iteration 6 RMS(Cart)= 0.00034494 RMS(Int)= 0.01755641 - Iteration 7 RMS(Cart)= 0.00033628 RMS(Int)= 0.01735361 - Iteration 8 RMS(Cart)= 0.00032797 RMS(Int)= 0.01715582 - Iteration 9 RMS(Cart)= 0.00031997 RMS(Int)= 0.01696285 - Iteration 10 RMS(Cart)= 0.00031229 RMS(Int)= 0.01677452 - Iteration 11 RMS(Cart)= 0.00030489 RMS(Int)= 0.01659066 - Iteration 12 RMS(Cart)= 0.00029777 RMS(Int)= 0.01641109 - Iteration 13 RMS(Cart)= 0.00029092 RMS(Int)= 0.01623566 - Iteration 14 RMS(Cart)= 0.00028431 RMS(Int)= 0.01606421 - Iteration 15 RMS(Cart)= 0.00027793 RMS(Int)= 0.01589662 - Iteration 16 RMS(Cart)= 0.00027178 RMS(Int)= 0.01573273 - Iteration 17 RMS(Cart)= 0.00026585 RMS(Int)= 0.01557242 - Iteration 18 RMS(Cart)= 0.00026011 RMS(Int)= 0.01541558 - Iteration 19 RMS(Cart)= 0.00025457 RMS(Int)= 0.01526208 - Iteration 20 RMS(Cart)= 0.00024921 RMS(Int)= 0.01511181 - Iteration 21 RMS(Cart)= 0.00024403 RMS(Int)= 0.01496466 - Iteration 22 RMS(Cart)= 0.00023902 RMS(Int)= 0.01482054 - Iteration 23 RMS(Cart)= 0.00023417 RMS(Int)= 0.01467934 - Iteration 24 RMS(Cart)= 0.00022947 RMS(Int)= 0.01454098 - Iteration 25 RMS(Cart)= 0.00022492 RMS(Int)= 0.01440536 - Iteration 26 RMS(Cart)= 0.00022051 RMS(Int)= 0.01427241 - Iteration 27 RMS(Cart)= 0.00021623 RMS(Int)= 0.01414203 - Iteration 28 RMS(Cart)= 0.00021209 RMS(Int)= 0.01401415 - Iteration 29 RMS(Cart)= 0.00020806 RMS(Int)= 0.01388871 - Iteration 30 RMS(Cart)= 0.00020416 RMS(Int)= 0.01376561 - Iteration 31 RMS(Cart)= 0.00020037 RMS(Int)= 0.01364481 - Iteration 32 RMS(Cart)= 0.00019668 RMS(Int)= 0.01352623 - Iteration 33 RMS(Cart)= 0.00019311 RMS(Int)= 0.01340980 - Iteration 34 RMS(Cart)= 0.00018963 RMS(Int)= 0.01329547 - Iteration 35 RMS(Cart)= 0.00018625 RMS(Int)= 0.01318318 - Iteration 36 RMS(Cart)= 0.00018296 RMS(Int)= 0.01307287 - Iteration 37 RMS(Cart)= 0.00017977 RMS(Int)= 0.01296449 - Iteration 38 RMS(Cart)= 0.00017666 RMS(Int)= 0.01285798 - Iteration 39 RMS(Cart)= 0.00017363 RMS(Int)= 0.01275330 - Iteration 40 RMS(Cart)= 0.00017068 RMS(Int)= 0.01265040 - Iteration 41 RMS(Cart)= 0.00016781 RMS(Int)= 0.01254922 - Iteration 42 RMS(Cart)= 0.00016502 RMS(Int)= 0.01244974 - Iteration 43 RMS(Cart)= 0.00016229 RMS(Int)= 0.01235189 - Iteration 44 RMS(Cart)= 0.00015964 RMS(Int)= 0.01225565 - Iteration 45 RMS(Cart)= 0.00015705 RMS(Int)= 0.01216096 - Iteration 46 RMS(Cart)= 0.00015453 RMS(Int)= 0.01206780 - Iteration 47 RMS(Cart)= 0.00015207 RMS(Int)= 0.01197612 - Iteration 48 RMS(Cart)= 0.00014967 RMS(Int)= 0.01188589 - Iteration 49 RMS(Cart)= 0.00014733 RMS(Int)= 0.01179706 - Iteration 50 RMS(Cart)= 0.00014504 RMS(Int)= 0.01170962 - Iteration 51 RMS(Cart)= 0.00014281 RMS(Int)= 0.01162352 - Iteration 52 RMS(Cart)= 0.00014063 RMS(Int)= 0.01153874 - Iteration 53 RMS(Cart)= 0.00013851 RMS(Int)= 0.01145523 - Iteration 54 RMS(Cart)= 0.00013643 RMS(Int)= 0.01137298 - Iteration 55 RMS(Cart)= 0.00013440 RMS(Int)= 0.01129196 - Iteration 56 RMS(Cart)= 0.00013242 RMS(Int)= 0.01121212 - Iteration 57 RMS(Cart)= 0.00013048 RMS(Int)= 0.01113346 - Iteration 58 RMS(Cart)= 0.00012858 RMS(Int)= 0.01105594 - Iteration 59 RMS(Cart)= 0.00012673 RMS(Int)= 0.01097954 - Iteration 60 RMS(Cart)= 0.00012492 RMS(Int)= 0.01090422 - Iteration 61 RMS(Cart)= 0.00012315 RMS(Int)= 0.01082998 - Iteration 62 RMS(Cart)= 0.00012142 RMS(Int)= 0.01075678 - Iteration 63 RMS(Cart)= 0.00011972 RMS(Int)= 0.01068461 - Iteration 64 RMS(Cart)= 0.00011806 RMS(Int)= 0.01061343 - Iteration 65 RMS(Cart)= 0.00011644 RMS(Int)= 0.01054323 - Iteration 66 RMS(Cart)= 0.00011485 RMS(Int)= 0.01047399 - Iteration 67 RMS(Cart)= 0.00011329 RMS(Int)= 0.01040569 - Iteration 68 RMS(Cart)= 0.00011177 RMS(Int)= 0.01033831 - Iteration 69 RMS(Cart)= 0.00011027 RMS(Int)= 0.01027183 - Iteration 70 RMS(Cart)= 0.00010881 RMS(Int)= 0.01020623 - Iteration 71 RMS(Cart)= 0.00010738 RMS(Int)= 0.01014149 - Iteration 72 RMS(Cart)= 0.00010597 RMS(Int)= 0.01007760 - Iteration 73 RMS(Cart)= 0.00010460 RMS(Int)= 0.01001454 - Iteration 74 RMS(Cart)= 0.00010325 RMS(Int)= 0.00995230 - Iteration 75 RMS(Cart)= 0.00010193 RMS(Int)= 0.00989085 - Iteration 76 RMS(Cart)= 0.00010063 RMS(Int)= 0.00983018 - Iteration 77 RMS(Cart)= 0.00009936 RMS(Int)= 0.00977027 - Iteration 78 RMS(Cart)= 0.00009811 RMS(Int)= 0.00971112 - Iteration 79 RMS(Cart)= 0.00009689 RMS(Int)= 0.00965271 - Iteration 80 RMS(Cart)= 0.00009569 RMS(Int)= 0.00959501 - Iteration 81 RMS(Cart)= 0.00009451 RMS(Int)= 0.00953803 - Iteration 82 RMS(Cart)= 0.00009336 RMS(Int)= 0.00948174 - Iteration 83 RMS(Cart)= 0.00009223 RMS(Int)= 0.00942614 - Iteration 84 RMS(Cart)= 0.00009111 RMS(Int)= 0.00937120 - Iteration 85 RMS(Cart)= 0.00009002 RMS(Int)= 0.00931693 - Iteration 86 RMS(Cart)= 0.00008895 RMS(Int)= 0.00926330 - Iteration 87 RMS(Cart)= 0.00008790 RMS(Int)= 0.00921030 - Iteration 88 RMS(Cart)= 0.00008687 RMS(Int)= 0.00915793 - Iteration 89 RMS(Cart)= 0.00008585 RMS(Int)= 0.00910616 - Iteration 90 RMS(Cart)= 0.00008485 RMS(Int)= 0.00905500 - Iteration 91 RMS(Cart)= 0.00008388 RMS(Int)= 0.00900443 - Iteration 92 RMS(Cart)= 0.00008291 RMS(Int)= 0.00895444 - Iteration 93 RMS(Cart)= 0.00008197 RMS(Int)= 0.00890502 - Iteration 94 RMS(Cart)= 0.00008104 RMS(Int)= 0.00885615 - Iteration 95 RMS(Cart)= 0.00008013 RMS(Int)= 0.00880784 - Iteration 96 RMS(Cart)= 0.00007923 RMS(Int)= 0.00876007 - Iteration 97 RMS(Cart)= 0.00007835 RMS(Int)= 0.00871283 - Iteration 98 RMS(Cart)= 0.00007748 RMS(Int)= 0.00866611 - Iteration 99 RMS(Cart)= 0.00007663 RMS(Int)= 0.00861990 - Iteration100 RMS(Cart)= 0.00007579 RMS(Int)= 0.00857420 - New curvilinear step not converged. - ITry= 4 IFail=1 DXMaxC= 5.20D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00295966 RMS(Int)= 0.01599944 - Iteration 2 RMS(Cart)= 0.00029097 RMS(Int)= 0.01582402 - Iteration 3 RMS(Cart)= 0.00028388 RMS(Int)= 0.01565289 - Iteration 4 RMS(Cart)= 0.00027706 RMS(Int)= 0.01548587 - Iteration 5 RMS(Cart)= 0.00027052 RMS(Int)= 0.01532280 - Iteration 6 RMS(Cart)= 0.00026422 RMS(Int)= 0.01516352 - Iteration 7 RMS(Cart)= 0.00025816 RMS(Int)= 0.01500790 - Iteration 8 RMS(Cart)= 0.00025233 RMS(Int)= 0.01485580 - Iteration 9 RMS(Cart)= 0.00024671 RMS(Int)= 0.01470708 - Iteration 10 RMS(Cart)= 0.00024129 RMS(Int)= 0.01456164 - Iteration 11 RMS(Cart)= 0.00023607 RMS(Int)= 0.01441934 - Iteration 12 RMS(Cart)= 0.00023103 RMS(Int)= 0.01428009 - Iteration 13 RMS(Cart)= 0.00022616 RMS(Int)= 0.01414377 - Iteration 14 RMS(Cart)= 0.00022145 RMS(Int)= 0.01401029 - Iteration 15 RMS(Cart)= 0.00021691 RMS(Int)= 0.01387955 - Iteration 16 RMS(Cart)= 0.00021251 RMS(Int)= 0.01375146 - Iteration 17 RMS(Cart)= 0.00020826 RMS(Int)= 0.01362593 - Iteration 18 RMS(Cart)= 0.00020414 RMS(Int)= 0.01350289 - Iteration 19 RMS(Cart)= 0.00020015 RMS(Int)= 0.01338225 - Iteration 20 RMS(Cart)= 0.00019629 RMS(Int)= 0.01326395 - Iteration 21 RMS(Cart)= 0.00019255 RMS(Int)= 0.01314790 - Iteration 22 RMS(Cart)= 0.00018892 RMS(Int)= 0.01303403 - Iteration 23 RMS(Cart)= 0.00018540 RMS(Int)= 0.01292229 - Iteration 24 RMS(Cart)= 0.00018198 RMS(Int)= 0.01281262 - Iteration 25 RMS(Cart)= 0.00017866 RMS(Int)= 0.01270494 - Iteration 26 RMS(Cart)= 0.00017544 RMS(Int)= 0.01259920 - Iteration 27 RMS(Cart)= 0.00017232 RMS(Int)= 0.01249534 - Iteration 28 RMS(Cart)= 0.00016928 RMS(Int)= 0.01239332 - Iteration 29 RMS(Cart)= 0.00016632 RMS(Int)= 0.01229309 - Iteration 30 RMS(Cart)= 0.00016345 RMS(Int)= 0.01219458 - Iteration 31 RMS(Cart)= 0.00016065 RMS(Int)= 0.01209776 - Iteration 32 RMS(Cart)= 0.00015794 RMS(Int)= 0.01200258 - Iteration 33 RMS(Cart)= 0.00015529 RMS(Int)= 0.01190899 - Iteration 34 RMS(Cart)= 0.00015271 RMS(Int)= 0.01181696 - Iteration 35 RMS(Cart)= 0.00015020 RMS(Int)= 0.01172643 - Iteration 36 RMS(Cart)= 0.00014776 RMS(Int)= 0.01163739 - Iteration 37 RMS(Cart)= 0.00014538 RMS(Int)= 0.01154977 - Iteration 38 RMS(Cart)= 0.00014306 RMS(Int)= 0.01146356 - Iteration 39 RMS(Cart)= 0.00014079 RMS(Int)= 0.01137871 - Iteration 40 RMS(Cart)= 0.00013859 RMS(Int)= 0.01129519 - Iteration 41 RMS(Cart)= 0.00013644 RMS(Int)= 0.01121297 - Iteration 42 RMS(Cart)= 0.00013434 RMS(Int)= 0.01113201 - Iteration 43 RMS(Cart)= 0.00013229 RMS(Int)= 0.01105229 - Iteration 44 RMS(Cart)= 0.00013029 RMS(Int)= 0.01097377 - Iteration 45 RMS(Cart)= 0.00012833 RMS(Int)= 0.01089644 - Iteration 46 RMS(Cart)= 0.00012642 RMS(Int)= 0.01082025 - Iteration 47 RMS(Cart)= 0.00012456 RMS(Int)= 0.01074519 - Iteration 48 RMS(Cart)= 0.00012274 RMS(Int)= 0.01067122 - Iteration 49 RMS(Cart)= 0.00012096 RMS(Int)= 0.01059833 - Iteration 50 RMS(Cart)= 0.00011923 RMS(Int)= 0.01052648 - Iteration 51 RMS(Cart)= 0.00011753 RMS(Int)= 0.01045566 - Iteration 52 RMS(Cart)= 0.00011587 RMS(Int)= 0.01038583 - Iteration 53 RMS(Cart)= 0.00011424 RMS(Int)= 0.01031699 - Iteration 54 RMS(Cart)= 0.00011265 RMS(Int)= 0.01024910 - Iteration 55 RMS(Cart)= 0.00011110 RMS(Int)= 0.01018215 - Iteration 56 RMS(Cart)= 0.00010958 RMS(Int)= 0.01011612 - Iteration 57 RMS(Cart)= 0.00010809 RMS(Int)= 0.01005098 - Iteration 58 RMS(Cart)= 0.00010663 RMS(Int)= 0.00998672 - Iteration 59 RMS(Cart)= 0.00010521 RMS(Int)= 0.00992332 - Iteration 60 RMS(Cart)= 0.00010381 RMS(Int)= 0.00986076 - Iteration 61 RMS(Cart)= 0.00010244 RMS(Int)= 0.00979903 - Iteration 62 RMS(Cart)= 0.00010110 RMS(Int)= 0.00973811 - Iteration 63 RMS(Cart)= 0.00009979 RMS(Int)= 0.00967797 - Iteration 64 RMS(Cart)= 0.00009851 RMS(Int)= 0.00961861 - Iteration 65 RMS(Cart)= 0.00009724 RMS(Int)= 0.00956001 - Iteration 66 RMS(Cart)= 0.00009601 RMS(Int)= 0.00950216 - Iteration 67 RMS(Cart)= 0.00009480 RMS(Int)= 0.00944503 - Iteration 68 RMS(Cart)= 0.00009361 RMS(Int)= 0.00938862 - Iteration 69 RMS(Cart)= 0.00009245 RMS(Int)= 0.00933292 - Iteration 70 RMS(Cart)= 0.00009130 RMS(Int)= 0.00927790 - Iteration 71 RMS(Cart)= 0.00009018 RMS(Int)= 0.00922355 - Iteration 72 RMS(Cart)= 0.00008909 RMS(Int)= 0.00916987 - Iteration 73 RMS(Cart)= 0.00008801 RMS(Int)= 0.00911684 - Iteration 74 RMS(Cart)= 0.00008695 RMS(Int)= 0.00906444 - Iteration 75 RMS(Cart)= 0.00008591 RMS(Int)= 0.00901267 - Iteration 76 RMS(Cart)= 0.00008489 RMS(Int)= 0.00896152 - Iteration 77 RMS(Cart)= 0.00008389 RMS(Int)= 0.00891096 - Iteration 78 RMS(Cart)= 0.00008291 RMS(Int)= 0.00886100 - Iteration 79 RMS(Cart)= 0.00008195 RMS(Int)= 0.00881162 - Iteration 80 RMS(Cart)= 0.00008100 RMS(Int)= 0.00876282 - Iteration 81 RMS(Cart)= 0.00008007 RMS(Int)= 0.00871457 - Iteration 82 RMS(Cart)= 0.00007916 RMS(Int)= 0.00866687 - Iteration 83 RMS(Cart)= 0.00007826 RMS(Int)= 0.00861972 - Iteration 84 RMS(Cart)= 0.00007738 RMS(Int)= 0.00857309 - Iteration 85 RMS(Cart)= 0.00007651 RMS(Int)= 0.00852699 - Iteration 86 RMS(Cart)= 0.00007566 RMS(Int)= 0.00848140 - Iteration 87 RMS(Cart)= 0.00007482 RMS(Int)= 0.00843631 - Iteration 88 RMS(Cart)= 0.00007400 RMS(Int)= 0.00839173 - Iteration 89 RMS(Cart)= 0.00007319 RMS(Int)= 0.00834762 - Iteration 90 RMS(Cart)= 0.00007239 RMS(Int)= 0.00830400 - Iteration 91 RMS(Cart)= 0.00007161 RMS(Int)= 0.00826085 - Iteration 92 RMS(Cart)= 0.00007084 RMS(Int)= 0.00821816 - Iteration 93 RMS(Cart)= 0.00007009 RMS(Int)= 0.00817593 - Iteration 94 RMS(Cart)= 0.00006934 RMS(Int)= 0.00813415 - Iteration 95 RMS(Cart)= 0.00006861 RMS(Int)= 0.00809280 - Iteration 96 RMS(Cart)= 0.00006789 RMS(Int)= 0.00805189 - Iteration 97 RMS(Cart)= 0.00006718 RMS(Int)= 0.00801141 - Iteration 98 RMS(Cart)= 0.00006649 RMS(Int)= 0.00797135 - Iteration 99 RMS(Cart)= 0.00006580 RMS(Int)= 0.00793170 - Iteration100 RMS(Cart)= 0.00006513 RMS(Int)= 0.00789246 - New curvilinear step not converged. - ITry= 5 IFail=1 DXMaxC= 4.22D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00246638 RMS(Int)= 0.01334148 - Iteration 2 RMS(Cart)= 0.00085076 RMS(Int)= 0.01282523 - Iteration 3 RMS(Cart)= 0.00081513 RMS(Int)= 0.01233074 - Iteration 4 RMS(Cart)= 0.00078316 RMS(Int)= 0.01185576 - Iteration 5 RMS(Cart)= 0.00075428 RMS(Int)= 0.01139840 - Iteration 6 RMS(Cart)= 0.00072818 RMS(Int)= 0.01095696 - Iteration 7 RMS(Cart)= 0.00070458 RMS(Int)= 0.01052992 - Iteration 8 RMS(Cart)= 0.00068324 RMS(Int)= 0.01011589 - Iteration 9 RMS(Cart)= 0.00066394 RMS(Int)= 0.00971362 - Iteration 10 RMS(Cart)= 0.00064651 RMS(Int)= 0.00932197 - Iteration 11 RMS(Cart)= 0.00063079 RMS(Int)= 0.00893990 - Iteration 12 RMS(Cart)= 0.00061664 RMS(Int)= 0.00856646 - Iteration 13 RMS(Cart)= 0.00060393 RMS(Int)= 0.00820075 - Iteration 14 RMS(Cart)= 0.00059256 RMS(Int)= 0.00784198 - Iteration 15 RMS(Cart)= 0.00058244 RMS(Int)= 0.00748937 - Iteration 16 RMS(Cart)= 0.00057349 RMS(Int)= 0.00714221 - Iteration 17 RMS(Cart)= 0.00056564 RMS(Int)= 0.00679984 - Iteration 18 RMS(Cart)= 0.00055883 RMS(Int)= 0.00646161 - Iteration 19 RMS(Cart)= 0.00055303 RMS(Int)= 0.00612693 - Iteration 20 RMS(Cart)= 0.00054820 RMS(Int)= 0.00579519 - Iteration 21 RMS(Cart)= 0.00054432 RMS(Int)= 0.00546582 - Iteration 22 RMS(Cart)= 0.00054138 RMS(Int)= 0.00513824 - Iteration 23 RMS(Cart)= 0.00053940 RMS(Int)= 0.00481188 - Iteration 24 RMS(Cart)= 0.00053841 RMS(Int)= 0.00448614 - Iteration 25 RMS(Cart)= 0.00053847 RMS(Int)= 0.00416038 - Iteration 26 RMS(Cart)= 0.00053967 RMS(Int)= 0.00383392 - Iteration 27 RMS(Cart)= 0.00054214 RMS(Int)= 0.00350598 - Iteration 28 RMS(Cart)= 0.00054610 RMS(Int)= 0.00317567 - Iteration 29 RMS(Cart)= 0.00055185 RMS(Int)= 0.00284191 - Iteration 30 RMS(Cart)= 0.00055990 RMS(Int)= 0.00250335 - Iteration 31 RMS(Cart)= 0.00057104 RMS(Int)= 0.00215815 - Iteration 32 RMS(Cart)= 0.00058664 RMS(Int)= 0.00180369 - Iteration 33 RMS(Cart)= 0.00060897 RMS(Int)= 0.00143615 - Iteration 34 RMS(Cart)= 0.00064244 RMS(Int)= 0.00104952 - Iteration 35 RMS(Cart)= 0.00069379 RMS(Int)= 0.00063656 - Iteration 36 RMS(Cart)= 0.00075936 RMS(Int)= 0.00022304 - Iteration 37 RMS(Cart)= 0.00036265 RMS(Int)= 0.00003298 - Iteration 38 RMS(Cart)= 0.00001864 RMS(Int)= 0.00002419 - Iteration 39 RMS(Cart)= 0.00000053 RMS(Int)= 0.00002418 - ITry= 6 IFail=0 DXMaxC= 6.35D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47241 -0.00020 0.00000 0.00026 0.00013 2.47254 - R2 1.83771 0.00003 0.00000 -0.00001 -0.00001 1.83770 - R3 5.09516 0.00006 0.00000 0.03667 0.01833 5.11349 - R4 2.87899 0.00003 0.00000 -0.00006 -0.00003 2.87895 - R5 2.05981 0.00000 0.00000 0.00007 0.00004 2.05985 - R6 2.05893 0.00000 0.00000 -0.00044 -0.00022 2.05871 - R7 2.05932 -0.00003 0.00000 -0.00014 -0.00007 2.05925 - R8 2.05917 0.00006 0.00000 0.00056 0.00028 2.05944 - R9 2.05959 0.00001 0.00000 0.00009 0.00004 2.05963 - R10 2.05762 -0.00013 0.00000 0.00004 0.00002 2.05764 - A1 1.85014 -0.00044 0.00000 -0.00252 -0.00116 1.84898 - A2 1.29381 0.00022 0.00000 -0.00251 -0.00115 1.29266 - A3 3.13662 0.00046 0.00000 0.00963 0.00485 3.14148 - A4 1.94600 0.00002 0.00000 -0.00122 -0.00061 1.94539 - A5 1.93516 -0.00004 0.00000 0.00061 0.00030 1.93546 - A6 1.93974 -0.00000 0.00000 0.00005 0.00003 1.93977 - A7 1.88248 0.00002 0.00000 0.00052 0.00026 1.88274 - A8 1.88104 -0.00003 0.00000 0.00010 0.00005 1.88109 - A9 1.87661 0.00003 0.00000 -0.00002 -0.00001 1.87660 - A10 1.94090 -0.00001 0.00000 -0.00093 -0.00046 1.94043 - A11 1.94158 0.00004 0.00000 -0.00007 -0.00004 1.94154 - A12 1.92937 -0.00000 0.00000 0.00446 0.00223 1.93160 - A13 1.88169 0.00000 0.00000 -0.00138 -0.00069 1.88100 - A14 1.88059 -0.00007 0.00000 -0.00133 -0.00066 1.87993 - A15 1.88744 0.00004 0.00000 -0.00094 -0.00047 1.88697 - A16 1.90989 -0.00048 0.00000 0.00380 0.00190 1.91179 - D1 -2.06395 0.00013 0.00000 0.10525 0.05261 -2.01134 - D2 2.36462 -0.00037 0.00000 -0.09811 -0.04907 2.31555 - D3 0.29942 -0.00012 0.00000 0.00949 0.00476 0.30417 - D4 1.06063 0.00003 0.00000 -0.00325 -0.00162 1.05901 - D5 -1.03709 0.00001 0.00000 -0.00083 -0.00041 -1.03751 - D6 -3.13435 -0.00006 0.00000 -0.00257 -0.00129 -3.13564 - D7 -1.03719 0.00001 0.00000 -0.00349 -0.00175 -1.03894 - D8 -3.13492 -0.00001 0.00000 -0.00108 -0.00054 -3.13546 - D9 1.05101 -0.00008 0.00000 -0.00282 -0.00141 1.04960 - D10 -3.12344 0.00000 0.00000 -0.00391 -0.00195 -3.12540 - D11 1.06202 -0.00002 0.00000 -0.00149 -0.00074 1.06127 - D12 -1.03524 -0.00009 0.00000 -0.00324 -0.00162 -1.03686 - D13 -1.13871 0.00007 0.00000 0.06849 0.03425 -1.10446 - D14 0.98545 0.00001 0.00000 0.06922 0.03461 1.02006 - D15 3.01508 -0.00000 0.00000 0.06642 0.03321 3.04829 - Item Value Threshold Converged? - Maximum Force 0.000479 0.000450 NO - RMS Force 0.000153 0.000300 YES - Maximum Displacement 0.063502 0.001800 NO - RMS Displacement 0.024606 0.001200 NO - Predicted change in Energy=-2.274182D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:26:51 2019, MaxMem= 671088640 cpu: 5.7 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.398406 -0.630791 -0.465838 - 2 8 0 1.533274 0.662182 -0.317598 - 3 6 0 -1.915196 0.195982 -0.356784 - 4 6 0 -1.469303 -0.323961 1.004032 - 5 1 0 -2.870761 -0.235418 -0.655014 - 6 1 0 -1.183141 -0.049388 -1.125375 - 7 1 0 -2.028408 1.279736 -0.345594 - 8 1 0 -1.340144 -1.405987 0.989072 - 9 1 0 -2.200829 -0.086866 1.776405 - 10 1 0 2.086809 -0.900407 -1.097586 - 11 1 0 -0.517327 0.119346 1.291827 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308412 0.000000 - 3 C 3.416929 3.480060 0.000000 - 4 C 3.237038 3.425588 1.523477 0.000000 - 5 H 4.291607 4.507222 1.090024 2.173558 0.000000 - 6 H 2.727160 2.921942 1.089423 2.166023 1.761791 - 7 H 3.925255 3.614932 1.089708 2.169316 1.760963 - 8 H 3.196459 3.773757 2.169867 1.089811 2.532990 - 9 H 4.275277 4.346198 2.170734 1.089910 2.526395 - 10 H 0.972470 1.832067 4.215080 4.170735 5.021512 - 11 H 2.705942 2.662683 2.162829 1.088855 3.074849 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757585 0.000000 - 8 H 2.517121 3.077036 0.000000 - 9 H 3.075292 2.529863 1.760895 0.000000 - 10 H 3.378991 4.717364 4.043979 5.225468 0.000000 - 11 H 2.512896 2.512174 1.759355 1.763949 3.678413 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 2.25D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.592326 -0.273400 0.520185 - 2 8 0 -1.694155 0.308165 -0.647443 - 3 6 0 1.659100 0.722593 0.186073 - 4 6 0 1.530989 -0.749562 -0.184508 - 5 1 0 2.524722 0.899282 0.824533 - 6 1 0 0.774101 1.067352 0.719703 - 7 1 0 1.768909 1.343475 -0.702696 - 8 1 0 1.404790 -1.369418 0.702927 - 9 1 0 2.416342 -1.102117 -0.713429 - 10 1 0 -2.404047 -0.044386 1.004293 - 11 1 0 0.666493 -0.910484 -0.826657 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7342886 2.6988235 2.5943683 - Leave Link 202 at Thu May 23 14:26:51 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.8992621727 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:26:51 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.12D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:26:52 2019, MaxMem= 671088640 cpu: 5.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:26:52 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999964 -0.007757 0.001672 -0.003063 Ang= -0.97 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652881702490 - Leave Link 401 at Thu May 23 14:26:52 2019, MaxMem= 671088640 cpu: 12.6 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.711455807241 - DIIS: error= 1.58D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711455807241 IErMin= 1 ErrMin= 1.58D-03 - ErrMax= 1.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-03 BMatP= 1.46D-03 - IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.008 Goal= None Shift= 0.000 - Gap= 0.984 Goal= None Shift= 0.000 - GapD= 0.984 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=7.43D-05 MaxDP=1.54D-03 OVMax= 6.87D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711971223069 Delta-E= -0.000515415827 Rises=F Damp=F - DIIS: error= 2.50D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711971223069 IErMin= 2 ErrMin= 2.50D-04 - ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-05 BMatP= 1.46D-03 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 - Coeff-Com: -0.153D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.153D+00 0.115D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.23D-05 MaxDP=5.43D-04 DE=-5.15D-04 OVMax= 2.93D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712002986101 Delta-E= -0.000031763032 Rises=F Damp=F - DIIS: error= 1.44D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712002986101 IErMin= 3 ErrMin= 1.44D-04 - ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 5.27D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 - Coeff-Com: -0.594D-01 0.349D+00 0.711D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.593D-01 0.348D+00 0.711D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.36D-06 MaxDP=2.87D-04 DE=-3.18D-05 OVMax= 9.26D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -230.712047444258 Delta-E= -0.000044458157 Rises=F Damp=F - DIIS: error= 1.06D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712047444258 IErMin= 1 ErrMin= 1.06D-04 - ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-06 BMatP= 8.13D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.36D-06 MaxDP=2.87D-04 DE=-4.45D-05 OVMax= 9.66D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.712046731574 Delta-E= 0.000000712684 Rises=F Damp=F - DIIS: error= 1.66D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.712047444258 IErMin= 1 ErrMin= 1.06D-04 - ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-05 BMatP= 8.13D-06 - IDIUse=3 WtCom= 4.37D-01 WtEn= 5.63D-01 - Coeff-Com: 0.599D+00 0.401D+00 - Coeff-En: 0.589D+00 0.411D+00 - Coeff: 0.593D+00 0.407D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.03D-06 MaxDP=1.93D-04 DE= 7.13D-07 OVMax= 6.75D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712049536134 Delta-E= -0.000002804560 Rises=F Damp=F - DIIS: error= 2.73D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712049536134 IErMin= 3 ErrMin= 2.73D-05 - ErrMax= 2.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 8.13D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.176D+00-0.354D-01 0.121D+01 - Coeff: -0.176D+00-0.354D-01 0.121D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.41D-06 MaxDP=1.23D-04 DE=-2.80D-06 OVMax= 7.08D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712049872400 Delta-E= -0.000000336266 Rises=F Damp=F - DIIS: error= 2.09D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712049872400 IErMin= 4 ErrMin= 2.09D-05 - ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-08 BMatP= 2.32D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.428D-01-0.319D-01-0.848D+00 0.184D+01 - Coeff: 0.428D-01-0.319D-01-0.848D+00 0.184D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.88D-06 MaxDP=1.37D-04 DE=-3.36D-07 OVMax= 9.60D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712050141469 Delta-E= -0.000000269069 Rises=F Damp=F - DIIS: error= 1.75D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712050141469 IErMin= 5 ErrMin= 1.75D-05 - ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-08 BMatP= 7.06D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.273D-01 0.708D-02-0.165D+00-0.880D-01 0.122D+01 - Coeff: 0.273D-01 0.708D-02-0.165D+00-0.880D-01 0.122D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.71D-06 MaxDP=8.61D-05 DE=-2.69D-07 OVMax= 5.96D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712050263109 Delta-E= -0.000000121640 Rises=F Damp=F - DIIS: error= 1.45D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712050263109 IErMin= 6 ErrMin= 1.45D-05 - ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 3.54D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.476D-01 0.457D-01 0.108D+01-0.248D+01 0.410D+00 0.200D+01 - Coeff: -0.476D-01 0.457D-01 0.108D+01-0.248D+01 0.410D+00 0.200D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.91D-06 MaxDP=1.99D-04 DE=-1.22D-07 OVMax= 1.37D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712050444564 Delta-E= -0.000000181456 Rises=F Damp=F - DIIS: error= 6.97D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712050444564 IErMin= 7 ErrMin= 6.97D-06 - ErrMax= 6.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-09 BMatP= 2.45D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.133D-02-0.152D-01-0.203D+00 0.704D+00-0.733D+00-0.534D+00 - Coeff-Com: 0.178D+01 - Coeff: -0.133D-02-0.152D-01-0.203D+00 0.704D+00-0.733D+00-0.534D+00 - Coeff: 0.178D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.67D-06 MaxDP=1.36D-04 DE=-1.81D-07 OVMax= 9.31D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712050489582 Delta-E= -0.000000045018 Rises=F Damp=F - DIIS: error= 1.18D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712050489582 IErMin= 8 ErrMin= 1.18D-06 - ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 5.41D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.590D-02-0.756D-02-0.159D+00 0.394D+00-0.122D+00-0.309D+00 - Coeff-Com: 0.131D+00 0.107D+01 - Coeff: 0.590D-02-0.756D-02-0.159D+00 0.394D+00-0.122D+00-0.309D+00 - Coeff: 0.131D+00 0.107D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.43D-07 MaxDP=2.27D-05 DE=-4.50D-08 OVMax= 1.54D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712050490741 Delta-E= -0.000000001159 Rises=F Damp=F - DIIS: error= 1.59D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712050490741 IErMin= 9 ErrMin= 1.59D-07 - ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 3.06D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.125D-02-0.499D-03-0.176D-01 0.294D-01 0.241D-01-0.232D-01 - Coeff-Com: -0.878D-01 0.196D+00 0.878D+00 - Coeff: 0.125D-02-0.499D-03-0.176D-01 0.294D-01 0.241D-01-0.232D-01 - Coeff: -0.878D-01 0.196D+00 0.878D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.04D-08 MaxDP=1.29D-06 DE=-1.16D-09 OVMax= 9.38D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712050490757 Delta-E= -0.000000000015 Rises=F Damp=F - DIIS: error= 7.91D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712050490757 IErMin=10 ErrMin= 7.91D-08 - ErrMax= 7.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-12 BMatP= 2.36D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.471D-03 0.905D-03 0.175D-01-0.477D-01 0.265D-01 0.365D-01 - Coeff-Com: -0.499D-01-0.791D-01 0.295D+00 0.801D+00 - Coeff: -0.471D-03 0.905D-03 0.175D-01-0.477D-01 0.265D-01 0.365D-01 - Coeff: -0.499D-01-0.791D-01 0.295D+00 0.801D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.86D-09 MaxDP=2.37D-07 DE=-1.52D-11 OVMax= 1.15D-06 - - SCF Done: E(UM062X) = -230.712050491 A.U. after 13 cycles - NFock= 13 Conv=0.69D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - = 0.000000000000E+00 - KE= 2.294978153673D+02 PE=-7.849271565983D+02 EE= 2.028180285675D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:27:28 2019, MaxMem= 671088640 cpu: 510.6 elap: 35.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.86D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709550 working-precision words and 3275 shell-pairs - IPart= 0 NShTot= 3275 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461280 working-precision words and 3392 shell-pairs - PRISM was handed 33461280 working-precision words and 3392 shell-pairs - PRISM was handed 33461280 working-precision words and 3392 shell-pairs - PRISM was handed 33461280 working-precision words and 3392 shell-pairs - PRISM was handed 33461280 working-precision words and 3392 shell-pairs - PRISM was handed 33461280 working-precision words and 3392 shell-pairs - PRISM was handed 33461280 working-precision words and 3392 shell-pairs - PRISM was handed 33461280 working-precision words and 3392 shell-pairs - PRISM was handed 33461280 working-precision words and 3392 shell-pairs - PRISM was handed 33461280 working-precision words and 3392 shell-pairs - PRISM was handed 33461280 working-precision words and 3392 shell-pairs - PRISM was handed 33461280 working-precision words and 3392 shell-pairs - PRISM was handed 33461280 working-precision words and 3392 shell-pairs - PRISM was handed 33461280 working-precision words and 3392 shell-pairs - PRISM was handed 33461280 working-precision words and 3392 shell-pairs - PRISM was handed 33461280 working-precision words and 3392 shell-pairs - PRISM was handed 33461280 working-precision words and 3392 shell-pairs - PRISM was handed 33461280 working-precision words and 3392 shell-pairs - PRISM was handed 33461280 working-precision words and 3392 shell-pairs - PRISM was handed 33461280 working-precision words and 3392 shell-pairs - IPart= 0 NShTot= 208 NBatch= 61 AvBLen= 3.4 - IPart= 2 NShTot= 194 NBatch= 50 AvBLen= 3.9 - IPart= 1 NShTot= 202 NBatch= 57 AvBLen= 3.5 - IPart= 5 NShTot= 177 NBatch= 34 AvBLen= 5.2 - IPart= 6 NShTot= 175 NBatch= 32 AvBLen= 5.5 - IPart= 7 NShTot= 170 NBatch= 28 AvBLen= 6.1 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 11 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 13 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 8 NShTot= 168 NBatch= 27 AvBLen= 6.2 - IPart= 10 NShTot= 165 NBatch= 25 AvBLen= 6.6 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 14 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 4 NShTot= 180 NBatch= 37 AvBLen= 4.9 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475323 working-precision words and 3149 shell-pairs - PRISM was handed 33475323 working-precision words and 3149 shell-pairs - PRISM was handed 33475323 working-precision words and 3149 shell-pairs - PRISM was handed 33475323 working-precision words and 3149 shell-pairs - PRISM was handed 33475323 working-precision words and 3149 shell-pairs - PRISM was handed 33475323 working-precision words and 3149 shell-pairs - PRISM was handed 33475323 working-precision words and 3149 shell-pairs - PRISM was handed 33475323 working-precision words and 3149 shell-pairs - PRISM was handed 33475323 working-precision words and 3149 shell-pairs - PRISM was handed 33475323 working-precision words and 3149 shell-pairs - PRISM was handed 33475323 working-precision words and 3149 shell-pairs - PRISM was handed 33475323 working-precision words and 3149 shell-pairs - PRISM was handed 33475323 working-precision words and 3149 shell-pairs - PRISM was handed 33475323 working-precision words and 3149 shell-pairs - PRISM was handed 33475323 working-precision words and 3149 shell-pairs - PRISM was handed 33475323 working-precision words and 3149 shell-pairs - PRISM was handed 33475323 working-precision words and 3149 shell-pairs - PRISM was handed 33475323 working-precision words and 3149 shell-pairs - PRISM was handed 33475323 working-precision words and 3149 shell-pairs - PRISM was handed 33475323 working-precision words and 3149 shell-pairs - IPart= 3 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 2 NShTot= 2002 NBatch= 182 AvBLen= 11.0 - IPart= 1 NShTot= 2057 NBatch= 187 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 5 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 13 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 0 NShTot= 2112 NBatch= 192 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 14 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 6 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -6.686197722336D-01 Y= 1.865927740422D-03 Z= 6.539307901045D-01 - I= 1 X= 2.976842416025D-01 Y= -5.396975093363D+00 Z= 7.658470108661D+00 - I= 2 X= -3.773731779657D+00 Y= 4.962492114803D+00 Z= -1.019069540515D+01 - I= 3 X= 2.694654892071D+00 Y= 2.291262912714D+00 Z= 6.616724404639D-01 - I= 4 X= 2.560552442610D+00 Y= -2.387894913750D+00 Z= -6.199179002346D-01 - I= 5 X= 2.380399379879D+00 Y= 7.958972803123D-01 Z= 1.654774783080D+00 - I= 6 X= -1.781443882057D+00 Y= 1.414616519977D+00 Z= 1.540732701059D+00 - I= 7 X= 5.212381611602D-01 Y= 1.949592226279D+00 Z= -2.155025052421D+00 - I= 8 X= -8.836353011979D-02 Y= -1.970022568722D+00 Z= 2.158394879347D+00 - I= 9 X= 2.384253321838D+00 Y= -1.240698834293D+00 Z= -1.419252784682D+00 - I= 10 X= -3.403689467695D+00 Y= 5.368351445733D-01 Z= 2.543188997244D+00 - I= 11 X= -1.791553779631D+00 Y= -9.551047885310D-01 Z= -1.832342767367D+00 - Leave Link 701 at Thu May 23 14:27:28 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:27:29 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732103 working-precision words and 3277 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5371003 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471333 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471333 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471333 working-precision words and 3277 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471333 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471333 working-precision words and 3277 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471333 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471333 working-precision words and 3277 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471333 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471333 working-precision words and 3277 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471333 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471333 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471333 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471333 working-precision words and 3277 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471333 working-precision words and 3277 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471333 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471333 working-precision words and 3277 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471333 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471333 working-precision words and 3277 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471333 working-precision words and 3277 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471333 working-precision words and 3277 shell-pairs - IPart= 9 NShTot= 215554 NShNF= 215554 NShFF= 0 MinMC= 7 - NShCPU= 215554 NBCPU= 4694 AvBCPU= 45.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 231533 NShNF= 231533 NShFF= 0 MinMC= 7 - NShCPU= 231533 NBCPU= 5208 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 221149 NShNF= 221149 NShFF= 0 MinMC= 7 - NShCPU= 221149 NBCPU= 5144 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 218301 NShNF= 218301 NShFF= 0 MinMC= 7 - NShCPU= 218301 NBCPU= 4984 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 215908 NShNF= 215908 NShFF= 0 MinMC= 7 - NShCPU= 215908 NBCPU= 4834 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 214410 NShNF= 214410 NShFF= 0 MinMC= 7 - NShCPU= 214410 NBCPU= 5106 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 215584 NShNF= 215584 NShFF= 0 MinMC= 7 - NShCPU= 215584 NBCPU= 4905 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 222308 NShNF= 222308 NShFF= 0 MinMC= 7 - NShCPU= 222308 NBCPU= 5172 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 216770 NShNF= 216770 NShFF= 0 MinMC= 7 - NShCPU= 216770 NBCPU= 4909 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 199730 NShNF= 199730 NShFF= 0 MinMC= 7 - NShCPU= 199730 NBCPU= 4923 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 228951 NShNF= 228951 NShFF= 0 MinMC= 7 - NShCPU= 228951 NBCPU= 6325 AvBCPU= 36.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 199921 NShNF= 199921 NShFF= 0 MinMC= 7 - NShCPU= 199921 NBCPU= 4772 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 210010 NShNF= 210010 NShFF= 0 MinMC= 7 - NShCPU= 210010 NBCPU= 4912 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 204082 NShNF= 204082 NShFF= 0 MinMC= 7 - NShCPU= 204082 NBCPU= 4842 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 221852 NShNF= 221852 NShFF= 0 MinMC= 7 - NShCPU= 221852 NBCPU= 4845 AvBCPU= 45.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 215000 NShNF= 215000 NShFF= 0 MinMC= 7 - NShCPU= 215000 NBCPU= 5282 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 205096 NShNF= 205096 NShFF= 0 MinMC= 7 - NShCPU= 205096 NBCPU= 4984 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 200225 NShNF= 200225 NShFF= 0 MinMC= 7 - NShCPU= 200225 NBCPU= 5025 AvBCPU= 39.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 213908 NShNF= 213908 NShFF= 0 MinMC= 7 - NShCPU= 213908 NBCPU= 5101 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 234584 NShNF= 234584 NShFF= 0 MinMC= 7 - NShCPU= 234584 NBCPU= 5289 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5781505 LenVP= 33471334 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 7 10880 of 12362 points in 12 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10237 of 11336 points in 11 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 11015 of 12284 points in 11 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 12690 of 13430 points in 10 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10071 of 10564 points in 8 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 11219 of 12880 points in 13 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10871 of 12256 points in 13 batches and 91 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9308 of 10086 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11564 of 13114 points in 12 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11222 of 11940 points in 13 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10690 of 11610 points in 11 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 12494 of 14518 points in 14 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 12066 of 12664 points in 10 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 12169 of 13618 points in 10 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11958 of 13324 points in 14 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10936 of 11960 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10187 of 10704 points in 9 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9901 of 10676 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 12759 of 13632 points in 11 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 12789 of 14096 points in 14 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -6.686197722336D-01 Y= 1.865927740422D-03 Z= 6.539307901045D-01 - I= 1 X= -2.678297018036D-04 Y= 4.192136623562D-04 Z= -3.422462374907D-04 - I= 2 X= 5.940354155420D-05 Y= -1.567194487881D-04 Z= -2.350311088808D-04 - I= 3 X= 8.342536130579D-05 Y= -3.288084110631D-05 Z= 2.492422377720D-05 - I= 4 X= 2.298747244023D-05 Y= -1.441646503237D-04 Z= 2.126441075889D-06 - I= 5 X= -1.900399595023D-06 Y= -1.041827606241D-05 Z= 9.977269271433D-06 - I= 6 X= -2.883021720512D-05 Y= 6.892686354565D-06 Z= 2.148505562216D-05 - I= 7 X= -4.236855440132D-05 Y= 9.735046884396D-06 Z= 9.110063063922D-07 - I= 8 X= 3.413858807645D-05 Y= 1.292983409984D-05 Z= -1.360223704117D-05 - I= 9 X= -3.141534883344D-06 Y= -1.148797480122D-05 Z= 9.362759445519D-06 - I= 10 X= 2.030428549489D-04 Y= -2.569752179629D-04 Z= 4.302105412597D-04 - I= 11 X= -5.892741046409D-05 Y= 1.638751793447D-04 Z= 9.188228653412D-05 - Leave Link 703 at Thu May 23 14:27:34 2019, MaxMem= 671088640 cpu: 112.5 elap: 5.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-6.68619772D-01 1.86592774D-03 6.53930790D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000267830 0.000419214 -0.000342246 - 2 8 0.000059404 -0.000156719 -0.000235031 - 3 6 0.000083425 -0.000032881 0.000024924 - 4 6 0.000022987 -0.000144165 0.000002126 - 5 1 -0.000001900 -0.000010418 0.000009977 - 6 1 -0.000028830 0.000006893 0.000021485 - 7 1 -0.000042369 0.000009735 0.000000911 - 8 1 0.000034139 0.000012930 -0.000013602 - 9 1 -0.000003142 -0.000011488 0.000009363 - 10 1 0.000203043 -0.000256975 0.000430211 - 11 1 -0.000058927 0.000163875 0.000091882 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000430211 RMS 0.000157077 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000224954 -0.000519373 0.000210364 - 2 8 -0.000000464 -0.000106257 -0.000268400 - 3 6 0.000078237 0.000039323 -0.000031541 - 4 6 -0.000004287 0.000082800 -0.000120176 - 5 1 -0.000002566 0.000014101 -0.000002504 - 6 1 -0.000024152 0.000013823 0.000023789 - 7 1 -0.000039358 -0.000004833 0.000017841 - 8 1 0.000034006 -0.000018421 -0.000004683 - 9 1 -0.000004052 0.000014190 -0.000003425 - 10 1 0.000203022 0.000500840 -0.000016891 - 11 1 -0.000015432 -0.000016194 0.000195626 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000519373 RMS 0.000157077 - Final forces over variables, Energy=-2.30712050D+02: - -2.03869582D-04 2.55147508D-05 5.65349974D-05 3.18815158D-05 - 2.62364485D-06 4.72258146D-07-3.09890130D-05 6.04861606D-05 - 7.80244731D-06-1.33308591D-04-4.40158119D-04 2.20142931D-04 - 4.62479474D-04 2.13618754D-05-3.61244165D-05-1.95235191D-06 - 2.16903463D-05-2.98334800D-05 2.59086448D-05-8.84650290D-06 - 3.67124415D-05-6.67073646D-07 3.29131411D-06-6.93766116D-05 - 3.69643947D-05-4.79039097D-04 1.28247506D-04-3.70838498D-04 - -1.24860306D-04 2.90973059D-05 6.11841450D-06-6.41962944D-05 - 1.17779524D-05-1.12009391D-05-8.15156480D-05 4.33643113D-06 - -1.86424603D-05-8.89571692D-05 6.85036265D-05 1.29473660D-05 - -3.35834744D-07 - Leave Link 716 at Thu May 23 14:27:34 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - GSVD: received Info= 1 from GESDD. - Internal Forces: Max 0.000383717 RMS 0.000107433 - Search for a saddle point. - Step number 60 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 57 59 60 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00017 0.00023 0.00178 0.00287 0.00645 - Eigenvalues --- 0.02192 0.02708 0.03705 0.04519 0.04558 - Eigenvalues --- 0.04694 0.09052 0.11531 0.11916 0.12919 - Eigenvalues --- 0.13669 0.16180 0.17363 0.29851 0.33729 - Eigenvalues --- 0.33923 0.34302 0.34904 0.35159 0.36645 - Eigenvalues --- 0.48697 0.52854 - Eigenvectors required to have negative eigenvalues: - D1 D3 D2 A16 D15 - 1 -0.77829 -0.47637 0.29496 -0.12119 -0.11450 - D14 R3 D13 D6 D12 - 1 -0.11235 -0.10723 -0.10151 -0.05192 -0.05151 - RFO step: Lambda0=4.013625985D-05 Lambda=-7.94118291D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.02993036 RMS(Int)= 0.08859200 - Iteration 2 RMS(Cart)= 0.01026485 RMS(Int)= 0.05293606 - Iteration 3 RMS(Cart)= 0.00473219 RMS(Int)= 0.00972833 - Iteration 4 RMS(Cart)= 0.00235900 RMS(Int)= 0.00130318 - Iteration 5 RMS(Cart)= 0.00005529 RMS(Int)= 0.00130276 - Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.00130276 - ITry= 1 IFail=0 DXMaxC= 1.43D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47254 -0.00014 0.00000 0.00049 0.00049 2.47303 - R2 1.83770 0.00002 0.00000 -0.00009 -0.00009 1.83762 - R3 5.11349 0.00007 0.00000 -0.05263 -0.05263 5.06086 - R4 2.87895 0.00001 0.00000 0.00010 0.00010 2.87906 - R5 2.05985 -0.00000 0.00000 0.00007 0.00007 2.05991 - R6 2.05871 -0.00004 0.00000 -0.00005 -0.00005 2.05866 - R7 2.05925 -0.00000 0.00000 -0.00044 -0.00044 2.05881 - R8 2.05944 0.00002 0.00000 0.00091 0.00091 2.06035 - R9 2.05963 0.00000 0.00000 -0.00009 -0.00009 2.05954 - R10 2.05764 -0.00006 0.00000 -0.00005 -0.00005 2.05758 - A1 1.84898 -0.00030 0.00000 -0.01540 -0.01023 1.83875 - A2 1.29266 0.00014 0.00000 0.03549 0.04062 1.33328 - A3 3.14148 0.00038 0.00000 -0.04703 -0.04369 3.09778 - A4 1.94539 0.00001 0.00000 -0.00169 -0.00169 1.94370 - A5 1.93546 0.00001 0.00000 0.00053 0.00053 1.93599 - A6 1.93977 -0.00001 0.00000 0.00110 0.00110 1.94087 - A7 1.88274 -0.00000 0.00000 0.00036 0.00036 1.88310 - A8 1.88109 -0.00002 0.00000 0.00019 0.00019 1.88128 - A9 1.87660 0.00001 0.00000 -0.00047 -0.00047 1.87612 - A10 1.94043 0.00006 0.00000 -0.00349 -0.00348 1.93695 - A11 1.94154 -0.00003 0.00000 0.00208 0.00206 1.94360 - A12 1.93160 -0.00007 0.00000 0.00656 0.00655 1.93815 - A13 1.88100 0.00001 0.00000 -0.00167 -0.00167 1.87933 - A14 1.87993 -0.00001 0.00000 -0.00478 -0.00477 1.87516 - A15 1.88697 0.00004 0.00000 0.00100 0.00098 1.88795 - A16 1.91179 -0.00015 0.00000 0.02834 0.02834 1.94013 - D1 -2.01134 0.00012 0.00000 -0.32216 -0.32339 -2.33473 - D2 2.31555 -0.00033 0.00000 -0.13564 -0.13704 2.17851 - D3 0.30417 -0.00012 0.00000 -0.46994 -0.46854 -0.16437 - D4 1.05901 0.00002 0.00000 -0.03082 -0.03082 1.02819 - D5 -1.03751 -0.00001 0.00000 -0.02775 -0.02774 -1.06525 - D6 -3.13564 0.00001 0.00000 -0.03478 -0.03479 3.11276 - D7 -1.03894 0.00001 0.00000 -0.03050 -0.03049 -1.06943 - D8 -3.13546 -0.00002 0.00000 -0.02743 -0.02742 3.12031 - D9 1.04960 -0.00000 0.00000 -0.03446 -0.03446 1.01513 - D10 -3.12540 -0.00001 0.00000 -0.03097 -0.03097 3.12682 - D11 1.06127 -0.00004 0.00000 -0.02791 -0.02790 1.03337 - D12 -1.03686 -0.00002 0.00000 -0.03494 -0.03494 -1.07180 - D13 -1.10446 -0.00008 0.00000 0.04783 0.04784 -1.05662 - D14 1.02006 -0.00005 0.00000 0.04446 0.04446 1.06452 - D15 3.04829 -0.00003 0.00000 0.04053 0.04052 3.08881 - Item Value Threshold Converged? - Maximum Force 0.000384 0.000450 YES - RMS Force 0.000107 0.000300 YES - Maximum Displacement 0.143423 0.001800 NO - RMS Displacement 0.040855 0.001200 NO - Predicted change in Energy=-2.246100D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:27:34 2019, MaxMem= 671088640 cpu: 1.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.403661 -0.616799 -0.436841 - 2 8 0 1.481865 0.688816 -0.393494 - 3 6 0 -1.893782 0.196144 -0.354792 - 4 6 0 -1.474865 -0.332963 1.011116 - 5 1 0 -2.847333 -0.227965 -0.669591 - 6 1 0 -1.151028 -0.051219 -1.112363 - 7 1 0 -1.999793 1.280371 -0.341799 - 8 1 0 -1.384334 -1.419410 0.997900 - 9 1 0 -2.202822 -0.070834 1.778684 - 10 1 0 2.070156 -0.893141 -1.088784 - 11 1 0 -0.508344 0.071427 1.307511 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308673 0.000000 - 3 C 3.397166 3.411629 0.000000 - 4 C 3.234664 3.429170 1.523532 0.000000 - 5 H 4.275081 4.433810 1.090059 2.172434 0.000000 - 6 H 2.702341 2.827818 1.089397 2.166429 1.762026 - 7 H 3.897664 3.531933 1.089475 2.169971 1.760924 - 8 H 3.236600 3.820430 2.167792 1.090292 2.518022 - 9 H 4.267710 4.344230 2.172211 1.089859 2.536560 - 10 H 0.972425 1.825405 4.175894 4.158191 4.979948 - 11 H 2.678093 2.689892 2.167543 1.088827 3.077246 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757073 0.000000 - 8 H 2.525784 3.076101 0.000000 - 9 H 3.076493 2.522583 1.760171 0.000000 - 10 H 3.329477 4.674037 4.069977 5.211228 0.000000 - 11 H 2.506767 2.531045 1.756648 1.764510 3.649834 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 9.55D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.591732 -0.358413 0.467363 - 2 8 0 -1.670967 0.395707 -0.599244 - 3 6 0 1.621945 0.717685 0.232786 - 4 6 0 1.545472 -0.733154 -0.225871 - 5 1 0 2.477615 0.882587 0.887664 - 6 1 0 0.722932 1.000955 0.778971 - 7 1 0 1.716713 1.394661 -0.615553 - 8 1 0 1.465709 -1.408323 0.626492 - 9 1 0 2.432338 -1.017861 -0.791735 - 10 1 0 -2.391254 -0.158940 0.983682 - 11 1 0 0.673034 -0.898617 -0.855965 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.6951695 2.7536837 2.6095219 - Leave Link 202 at Thu May 23 14:27:34 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.1897887863 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:27:34 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.13D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:27:35 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:27:35 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999068 -0.042948 0.001740 -0.003859 Ang= -4.95 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652646690666 - Leave Link 401 at Thu May 23 14:27:36 2019, MaxMem= 671088640 cpu: 12.7 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.707582883782 - DIIS: error= 3.96D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.707582883782 IErMin= 1 ErrMin= 3.96D-03 - ErrMax= 3.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-03 BMatP= 9.71D-03 - IDIUse=3 WtCom= 9.60D-01 WtEn= 3.96D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.009 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.15D-04 MaxDP=7.48D-03 OVMax= 2.77D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711586001644 Delta-E= -0.004003117862 Rises=F Damp=F - DIIS: error= 1.10D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711586001644 IErMin= 2 ErrMin= 1.10D-03 - ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-04 BMatP= 9.71D-03 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 - Coeff-Com: -0.194D+00 0.119D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.192D+00 0.119D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.27D-05 MaxDP=2.96D-03 DE=-4.00D-03 OVMax= 1.21D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711936906128 Delta-E= -0.000350904484 Rises=F Damp=F - DIIS: error= 3.20D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711936906128 IErMin= 3 ErrMin= 3.20D-04 - ErrMax= 3.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-05 BMatP= 5.04D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 - Coeff-Com: -0.200D-01 0.111D-01 0.101D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.199D-01 0.111D-01 0.101D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.31D-05 MaxDP=1.06D-03 DE=-3.51D-04 OVMax= 4.89D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711966687827 Delta-E= -0.000029781699 Rises=F Damp=F - DIIS: error= 2.65D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711966687827 IErMin= 4 ErrMin= 2.65D-04 - ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-05 BMatP= 4.69D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 - Coeff-Com: 0.187D-01-0.182D+00 0.609D+00 0.554D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.186D-01-0.181D+00 0.608D+00 0.555D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.23D-05 MaxDP=5.84D-04 DE=-2.98D-05 OVMax= 2.96D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711983543222 Delta-E= -0.000016855395 Rises=F Damp=F - DIIS: error= 1.60D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711983543222 IErMin= 5 ErrMin= 1.60D-04 - ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-06 BMatP= 4.69D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 - Coeff-Com: 0.899D-02-0.472D-01-0.945D-01 0.129D+00 0.100D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.897D-02-0.471D-01-0.943D-01 0.128D+00 0.100D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.35D-05 MaxDP=6.59D-04 DE=-1.69D-05 OVMax= 4.33D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711994458430 Delta-E= -0.000010915208 Rises=F Damp=F - DIIS: error= 1.41D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711994458430 IErMin= 6 ErrMin= 1.41D-04 - ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 6.42D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 - Coeff-Com: -0.442D-02 0.537D-01-0.210D+00-0.177D+00 0.789D-01 0.126D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.442D-02 0.536D-01-0.210D+00-0.177D+00 0.788D-01 0.126D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.57D-05 MaxDP=7.99D-04 DE=-1.09D-05 OVMax= 5.35D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.712004078273 Delta-E= -0.000009619844 Rises=F Damp=F - DIIS: error= 1.22D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712004078273 IErMin= 7 ErrMin= 1.22D-04 - ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 2.94D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 - Coeff-Com: -0.347D-02 0.183D-01 0.546D-01-0.584D-01-0.464D+00 0.825D-01 - Coeff-Com: 0.137D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.347D-02 0.183D-01 0.545D-01-0.583D-01-0.464D+00 0.824D-01 - Coeff: 0.137D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.58D-05 MaxDP=8.12D-04 DE=-9.62D-06 OVMax= 5.53D-03 - - Cycle 8 Pass 0 IDiag 1: - E= -230.712011510349 Delta-E= -0.000007432076 Rises=F Damp=F - DIIS: error= 9.38D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712011510349 IErMin= 8 ErrMin= 9.38D-05 - ErrMax= 9.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-07 BMatP= 1.69D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.719D-02-0.815D-01 0.277D+00 0.239D+00-0.298D-01-0.144D+01 - Coeff-Com: -0.341D+00 0.237D+01 - Coeff: 0.719D-02-0.815D-01 0.277D+00 0.239D+00-0.298D-01-0.144D+01 - Coeff: -0.341D+00 0.237D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.89D-05 MaxDP=1.55D-03 DE=-7.43D-06 OVMax= 1.01D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.712019451232 Delta-E= -0.000007940883 Rises=F Damp=F - DIIS: error= 3.48D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712019451232 IErMin= 9 ErrMin= 3.48D-05 - ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 9.67D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.153D-02-0.117D-01-0.120D-02 0.301D-01 0.107D+00-0.822D-01 - Coeff-Com: -0.408D+00 0.483D-01 0.132D+01 - Coeff: 0.153D-02-0.117D-01-0.120D-02 0.301D-01 0.107D+00-0.822D-01 - Coeff: -0.408D+00 0.483D-01 0.132D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.31D-05 MaxDP=7.18D-04 DE=-7.94D-06 OVMax= 4.61D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.712020548466 Delta-E= -0.000001097234 Rises=F Damp=F - DIIS: error= 6.30D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712020548466 IErMin=10 ErrMin= 6.30D-06 - ErrMax= 6.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-08 BMatP= 1.51D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.549D-03 0.826D-02-0.420D-01-0.235D-01 0.438D-01 0.185D+00 - Coeff-Com: -0.108D+00-0.338D+00 0.524D+00 0.752D+00 - Coeff: -0.549D-03 0.826D-02-0.420D-01-0.235D-01 0.438D-01 0.185D+00 - Coeff: -0.108D+00-0.338D+00 0.524D+00 0.752D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.13D-06 MaxDP=1.14D-04 DE=-1.10D-06 OVMax= 7.41D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 11 Pass 1 IDiag 1: - E= -230.712038983460 Delta-E= -0.000018434994 Rises=F Damp=F - DIIS: error= 2.21D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712038983460 IErMin= 1 ErrMin= 2.21D-05 - ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-07 BMatP= 7.66D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.13D-06 MaxDP=1.14D-04 DE=-1.84D-05 OVMax= 6.82D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712039100065 Delta-E= -0.000000116605 Rises=F Damp=F - DIIS: error= 3.47D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712039100065 IErMin= 2 ErrMin= 3.47D-06 - ErrMax= 3.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 7.66D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.373D-01 0.104D+01 - Coeff: -0.373D-01 0.104D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.26D-07 MaxDP=1.89D-05 DE=-1.17D-07 OVMax= 3.12D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712039101333 Delta-E= -0.000000001267 Rises=F Damp=F - DIIS: error= 5.63D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712039101333 IErMin= 2 ErrMin= 3.47D-06 - ErrMax= 5.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 1.22D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.301D-01 0.553D+00 0.477D+00 - Coeff: -0.301D-01 0.553D+00 0.477D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.40D-07 MaxDP=7.32D-06 DE=-1.27D-09 OVMax= 1.89D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712039103505 Delta-E= -0.000000002172 Rises=F Damp=F - DIIS: error= 1.31D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712039103505 IErMin= 4 ErrMin= 1.31D-06 - ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-10 BMatP= 1.22D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.661D-02 0.623D-01 0.176D+00 0.768D+00 - Coeff: -0.661D-02 0.623D-01 0.176D+00 0.768D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.40D-08 MaxDP=1.92D-06 DE=-2.17D-09 OVMax= 8.68D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712039103695 Delta-E= -0.000000000190 Rises=F Damp=F - DIIS: error= 5.39D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712039103695 IErMin= 5 ErrMin= 5.39D-07 - ErrMax= 5.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 7.55D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.235D-02-0.706D-01-0.134D-01 0.332D+00 0.750D+00 - Coeff: 0.235D-02-0.706D-01-0.134D-01 0.332D+00 0.750D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.68D-08 MaxDP=1.80D-06 DE=-1.90D-10 OVMax= 7.98D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.712039103770 Delta-E= -0.000000000075 Rises=F Damp=F - DIIS: error= 3.61D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712039103770 IErMin= 6 ErrMin= 3.61D-07 - ErrMax= 3.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 1.67D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.371D-03 0.259D-02-0.176D-01-0.102D+00-0.954D-01 0.121D+01 - Coeff: 0.371D-03 0.259D-02-0.176D-01-0.102D+00-0.954D-01 0.121D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.03D-08 MaxDP=1.46D-06 DE=-7.51D-11 OVMax= 9.77D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -230.712039103817 Delta-E= -0.000000000046 Rises=F Damp=F - DIIS: error= 3.10D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712039103817 IErMin= 7 ErrMin= 3.10D-07 - ErrMax= 3.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 1.92D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.709D-03 0.187D-01 0.465D-02-0.502D-01-0.170D+00-0.216D+00 - Coeff-Com: 0.141D+01 - Coeff: -0.709D-03 0.187D-01 0.465D-02-0.502D-01-0.170D+00-0.216D+00 - Coeff: 0.141D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.21D-08 MaxDP=1.63D-06 DE=-4.64D-11 OVMax= 1.11D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.712039103855 Delta-E= -0.000000000038 Rises=F Damp=F - DIIS: error= 2.47D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712039103855 IErMin= 8 ErrMin= 2.47D-07 - ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-12 BMatP= 1.15D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.409D-03 0.185D-02 0.129D-01 0.704D-01 0.515D-01-0.859D+00 - Coeff-Com: 0.161D+00 0.156D+01 - Coeff: -0.409D-03 0.185D-02 0.129D-01 0.704D-01 0.515D-01-0.859D+00 - Coeff: 0.161D+00 0.156D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.32D-08 MaxDP=2.29D-06 DE=-3.83D-11 OVMax= 1.51D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.712039103894 Delta-E= -0.000000000038 Rises=F Damp=F - DIIS: error= 1.62D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712039103894 IErMin= 9 ErrMin= 1.62D-07 - ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 7.22D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.453D-03-0.150D-01 0.205D-02 0.617D-01 0.165D+00-0.449D-01 - Coeff-Com: -0.113D+01 0.323D+00 0.164D+01 - Coeff: 0.453D-03-0.150D-01 0.205D-02 0.617D-01 0.165D+00-0.449D-01 - Coeff: -0.113D+01 0.323D+00 0.164D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.17D-08 MaxDP=2.84D-06 DE=-3.84D-11 OVMax= 1.82D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.712039103923 Delta-E= -0.000000000029 Rises=F Damp=F - DIIS: error= 5.84D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712039103923 IErMin=10 ErrMin= 5.84D-08 - ErrMax= 5.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-13 BMatP= 3.33D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.402D-04 0.200D-02-0.134D-02-0.328D-01-0.383D-01 0.261D+00 - Coeff-Com: 0.146D+00-0.557D+00-0.270D+00 0.149D+01 - Coeff: 0.402D-04 0.200D-02-0.134D-02-0.328D-01-0.383D-01 0.261D+00 - Coeff: 0.146D+00-0.557D+00-0.270D+00 0.149D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.22D-08 MaxDP=1.22D-06 DE=-2.94D-11 OVMax= 7.73D-06 - - Cycle 21 Pass 1 IDiag 1: - E= -230.712039103926 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 1.63D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712039103926 IErMin=11 ErrMin= 1.63D-08 - ErrMax= 1.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-14 BMatP= 6.53D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.865D-04 0.278D-02 0.533D-03-0.131D-01-0.281D-01 0.389D-02 - Coeff-Com: 0.216D+00-0.676D-01-0.309D+00 0.170D-01 0.118D+01 - Coeff: -0.865D-04 0.278D-02 0.533D-03-0.131D-01-0.281D-01 0.389D-02 - Coeff: 0.216D+00-0.676D-01-0.309D+00 0.170D-01 0.118D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.51D-09 MaxDP=2.96D-07 DE=-3.47D-12 OVMax= 1.87D-06 - - SCF Done: E(UM062X) = -230.712039104 A.U. after 21 cycles - NFock= 21 Conv=0.55D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - = 0.000000000000E+00 - KE= 2.294989330041D+02 PE=-7.855048775661D+02 EE= 2.031041166717D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:28:25 2019, MaxMem= 671088640 cpu: 689.9 elap: 49.9 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 5.51D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709330 working-precision words and 3277 shell-pairs - IPart= 0 NShTot= 3277 NBatch= 59 AvBLen= 55.5 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461189 working-precision words and 3392 shell-pairs - PRISM was handed 33461189 working-precision words and 3392 shell-pairs - PRISM was handed 33461189 working-precision words and 3392 shell-pairs - PRISM was handed 33461189 working-precision words and 3392 shell-pairs - PRISM was handed 33461189 working-precision words and 3392 shell-pairs - PRISM was handed 33461189 working-precision words and 3392 shell-pairs - PRISM was handed 33461189 working-precision words and 3392 shell-pairs - PRISM was handed 33461189 working-precision words and 3392 shell-pairs - PRISM was handed 33461189 working-precision words and 3392 shell-pairs - PRISM was handed 33461189 working-precision words and 3392 shell-pairs - PRISM was handed 33461189 working-precision words and 3392 shell-pairs - PRISM was handed 33461189 working-precision words and 3392 shell-pairs - PRISM was handed 33461189 working-precision words and 3392 shell-pairs - PRISM was handed 33461189 working-precision words and 3392 shell-pairs - PRISM was handed 33461189 working-precision words and 3392 shell-pairs - PRISM was handed 33461189 working-precision words and 3392 shell-pairs - PRISM was handed 33461189 working-precision words and 3392 shell-pairs - PRISM was handed 33461189 working-precision words and 3392 shell-pairs - PRISM was handed 33461189 working-precision words and 3392 shell-pairs - PRISM was handed 33461189 working-precision words and 3392 shell-pairs - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 17 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 0 NShTot= 206 NBatch= 60 AvBLen= 3.4 - IPart= 12 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 4 NShTot= 181 NBatch= 38 AvBLen= 4.8 - IPart= 8 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 10 NShTot= 164 NBatch= 25 AvBLen= 6.6 - IPart= 1 NShTot= 202 NBatch= 57 AvBLen= 3.5 - IPart= 13 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 11 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 6 NShTot= 174 NBatch= 32 AvBLen= 5.4 - IPart= 5 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 7 NShTot= 168 NBatch= 27 AvBLen= 6.2 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 14 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475119 working-precision words and 3157 shell-pairs - PRISM was handed 33475119 working-precision words and 3157 shell-pairs - PRISM was handed 33475119 working-precision words and 3157 shell-pairs - PRISM was handed 33475119 working-precision words and 3157 shell-pairs - PRISM was handed 33475119 working-precision words and 3157 shell-pairs - PRISM was handed 33475119 working-precision words and 3157 shell-pairs - PRISM was handed 33475119 working-precision words and 3157 shell-pairs - PRISM was handed 33475119 working-precision words and 3157 shell-pairs - PRISM was handed 33475119 working-precision words and 3157 shell-pairs - PRISM was handed 33475119 working-precision words and 3157 shell-pairs - PRISM was handed 33475119 working-precision words and 3157 shell-pairs - PRISM was handed 33475119 working-precision words and 3157 shell-pairs - PRISM was handed 33475119 working-precision words and 3157 shell-pairs - PRISM was handed 33475119 working-precision words and 3157 shell-pairs - PRISM was handed 33475119 working-precision words and 3157 shell-pairs - PRISM was handed 33475119 working-precision words and 3157 shell-pairs - PRISM was handed 33475119 working-precision words and 3157 shell-pairs - PRISM was handed 33475119 working-precision words and 3157 shell-pairs - PRISM was handed 33475119 working-precision words and 3157 shell-pairs - PRISM was handed 33475119 working-precision words and 3157 shell-pairs - IPart= 0 NShTot= 2101 NBatch= 191 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 3 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 13 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 12 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 6 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 14 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 2 NShTot= 2013 NBatch= 183 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -6.620767742454D-01 Y= -6.831524052564D-02 Z= 6.489630659683D-01 - I= 1 X= 1.012146985277D-01 Y= -6.698834343749D+00 Z= 6.721070388404D+00 - I= 2 X= -3.657139991313D+00 Y= 6.410319205914D+00 Z= -9.348603427584D+00 - I= 3 X= 2.711268020882D+00 Y= 2.276890534495D+00 Z= 8.340751464697D-01 - I= 4 X= 2.625457071427D+00 Y= -2.295620627198D+00 Z= -7.947362776023D-01 - I= 5 X= 2.352931630930D+00 Y= 7.626196193378D-01 Z= 1.726428300973D+00 - I= 6 X= -1.831439799347D+00 Y= 1.254750547310D+00 Z= 1.612145906836D+00 - I= 7 X= 4.792865651204D-01 Y= 2.091453675876D+00 Z= -2.034938746051D+00 - I= 8 X= 3.896011217446D-02 Y= -2.095778863935D+00 Z= 2.042856702355D+00 - I= 9 X= 2.397474380150D+00 Y= -1.068248334585D+00 Z= -1.531131029126D+00 - I= 10 X= -3.395645206017D+00 Y= 3.399924811958D-01 Z= 2.597443677820D+00 - I= 11 X= -1.822367482535D+00 Y= -9.775438946616D-01 Z= -1.824610642494D+00 - Leave Link 701 at Thu May 23 14:28:26 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:28:26 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731814 working-precision words and 3282 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5387403 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471197 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471197 working-precision words and 3282 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471197 working-precision words and 3282 shell-pairs - PrismC was handed 33471197 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471197 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471197 working-precision words and 3282 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471197 working-precision words and 3282 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471197 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471197 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471197 working-precision words and 3282 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471197 working-precision words and 3282 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471197 working-precision words and 3282 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471197 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471197 working-precision words and 3282 shell-pairs - PrismC was handed 33471197 working-precision words and 3282 shell-pairs - PrismC was handed 33471197 working-precision words and 3282 shell-pairs - PrismC was handed 33471197 working-precision words and 3282 shell-pairs - PrismC was handed 33471197 working-precision words and 3282 shell-pairs - PrismC was handed 33471197 working-precision words and 3282 shell-pairs - PrismC was handed 33471197 working-precision words and 3282 shell-pairs - IPart= 6 NShTot= 193834 NShNF= 193834 NShFF= 0 MinMC= 7 - NShCPU= 193834 NBCPU= 4969 AvBCPU= 39.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 456371 NShNF= 456371 NShFF= 0 MinMC= 7 - NShCPU= 456371 NBCPU= 10121 AvBCPU= 45.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 184593 NShNF= 184593 NShFF= 0 MinMC= 7 - NShCPU= 184593 NBCPU= 4341 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 223056 NShNF= 223056 NShFF= 0 MinMC= 7 - NShCPU= 223056 NBCPU= 5265 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 187148 NShNF= 187148 NShFF= 0 MinMC= 7 - NShCPU= 187148 NBCPU= 4564 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 218231 NShNF= 218231 NShFF= 0 MinMC= 7 - NShCPU= 218231 NBCPU= 5046 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 201587 NShNF= 201587 NShFF= 0 MinMC= 7 - NShCPU= 201587 NBCPU= 4550 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 209915 NShNF= 209915 NShFF= 0 MinMC= 7 - NShCPU= 209915 NBCPU= 4866 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 195168 NShNF= 195168 NShFF= 0 MinMC= 7 - NShCPU= 195168 NBCPU= 4905 AvBCPU= 39.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 216669 NShNF= 216669 NShFF= 0 MinMC= 7 - NShCPU= 216669 NBCPU= 5187 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 199320 NShNF= 199320 NShFF= 0 MinMC= 7 - NShCPU= 199320 NBCPU= 4717 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 207410 NShNF= 207410 NShFF= 0 MinMC= 7 - NShCPU= 207410 NBCPU= 4870 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 200909 NShNF= 200909 NShFF= 0 MinMC= 7 - NShCPU= 200909 NBCPU= 4778 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 206837 NShNF= 206837 NShFF= 0 MinMC= 7 - NShCPU= 206837 NBCPU= 4895 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 207427 NShNF= 207427 NShFF= 0 MinMC= 7 - NShCPU= 207427 NBCPU= 4577 AvBCPU= 45.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 196042 NShNF= 196042 NShFF= 0 MinMC= 7 - NShCPU= 196042 NBCPU= 5081 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 213134 NShNF= 213134 NShFF= 0 MinMC= 7 - NShCPU= 213134 NBCPU= 4799 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 201825 NShNF= 201825 NShFF= 0 MinMC= 7 - NShCPU= 201825 NBCPU= 4704 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 209689 NShNF= 209689 NShFF= 0 MinMC= 7 - NShCPU= 209689 NBCPU= 5103 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 197458 NShNF= 197458 NShFF= 0 MinMC= 7 - NShCPU= 197458 NBCPU= 4500 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5795841 LenVP= 33471198 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 12 12001 of 13668 points in 12 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11273 of 12860 points in 14 batches and 90 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10884 of 12312 points in 12 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10425 of 11154 points in 10 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11165 of 12088 points in 10 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9704 of 10732 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10458 of 11442 points in 11 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 9780 of 9960 points in 7 batches and 32 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 12861 of 15598 points in 17 batches and 88 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10844 of 11308 points in 10 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 11614 of 13182 points in 13 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 12039 of 12966 points in 10 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11100 of 12060 points in 12 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 13145 of 14362 points in 14 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11900 of 13576 points in 13 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10924 of 11772 points in 10 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 9986 of 10718 points in 10 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10441 of 11280 points in 12 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 12693 of 13640 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11781 of 12376 points in 10 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -6.620767742454D-01 Y= -6.831524052564D-02 Z= 6.489630659683D-01 - I= 1 X= 1.152754642190D-03 Y= -3.896756138149D-04 Z= -3.038270390485D-04 - I= 2 X= -7.702155033948D-04 Y= -7.031079586906D-05 Z= 6.815054848204D-04 - I= 3 X= 1.303048431045D-04 Y= 6.879522804848D-05 Z= 2.849299800440D-04 - I= 4 X= 1.637189576571D-04 Y= 5.747966625220D-04 Z= -9.649910365177D-04 - I= 5 X= -4.262478478845D-05 Y= -4.024837722671D-05 Z= 1.178100624082D-04 - I= 6 X= -2.235959392103D-04 Y= 4.188067690869D-05 Z= -7.586249391700D-05 - I= 7 X= 8.822769926425D-05 Y= -7.365860058073D-05 Z= 1.331219905967D-04 - I= 8 X= -6.026772558000D-05 Y= -3.042336253589D-06 Z= 1.284073347190D-04 - I= 9 X= -1.577834002298D-05 Y= -1.651726701741D-04 Z= 3.420137157861D-05 - I= 10 X= -2.555228331964D-04 Y= 5.845773343372D-04 Z= -5.034668216219D-04 - I= 11 X= -1.670010160113D-04 Y= -5.279415079246D-04 Z= 4.681711669448D-04 - Leave Link 703 at Thu May 23 14:28:31 2019, MaxMem= 671088640 cpu: 110.9 elap: 5.6 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-6.62076774D-01-6.83152405D-02 6.48963066D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001152755 -0.000389676 -0.000303827 - 2 8 -0.000770216 -0.000070311 0.000681505 - 3 6 0.000130305 0.000068795 0.000284930 - 4 6 0.000163719 0.000574797 -0.000964991 - 5 1 -0.000042625 -0.000040248 0.000117810 - 6 1 -0.000223596 0.000041881 -0.000075862 - 7 1 0.000088228 -0.000073659 0.000133122 - 8 1 -0.000060268 -0.000003042 0.000128407 - 9 1 -0.000015778 -0.000165173 0.000034201 - 10 1 -0.000255523 0.000584577 -0.000503467 - 11 1 -0.000167001 -0.000527942 0.000468171 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001152755 RMS 0.000403312 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001002072 0.000011841 -0.000754131 - 2 8 -0.000667495 0.000572749 0.000537618 - 3 6 0.000179279 0.000183820 0.000192267 - 4 6 0.000137048 -0.001112723 -0.000177393 - 5 1 -0.000032917 0.000117218 0.000049924 - 6 1 -0.000219534 -0.000087905 0.000039771 - 7 1 0.000089813 0.000151192 0.000002423 - 8 1 -0.000041375 0.000102527 0.000088917 - 9 1 -0.000042616 0.000128327 -0.000102062 - 10 1 -0.000204448 -0.000759060 0.000206230 - 11 1 -0.000199826 0.000692013 -0.000083564 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001112723 RMS 0.000403312 - Final forces over variables, Energy=-2.30712039D+02: - -1.38426214D-04 1.69077679D-05 7.31706928D-05 8.70165616D-06 - -2.63839228D-06-3.68321523D-05-4.55424080D-07 2.01079864D-05 - 4.11449250D-06-6.49562122D-05-2.99211193D-04 1.35559330D-04 - 3.83716859D-04 5.62277928D-06 1.20794205D-05-1.27389196D-05 - -1.81921955D-06-1.52894756D-05 1.19521679D-05 6.19165111D-05 - -2.83181056D-05-6.58104064D-05 5.93907985D-06-7.49880467D-06 - 3.56824287D-05-1.52227823D-04 1.17616670D-04-3.34302166D-04 - -1.17550454D-04 1.86943676D-05-1.15017288D-05 6.33421768D-06 - 9.04891427D-06-2.11471821D-05-3.31123560D-06-5.58722195D-06 - -3.57833183D-05-1.79473718D-05-8.41527016D-05-5.28637638D-05 - -3.13663423D-05 - Leave Link 716 at Thu May 23 14:28:32 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001125023 RMS 0.000305168 - Search for a saddle point. - Step number 61 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 54 55 56 59 60 - 61 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00024 -0.00003 0.00116 0.00213 0.00607 - Eigenvalues --- 0.01615 0.02423 0.03691 0.04519 0.04557 - Eigenvalues --- 0.04681 0.09061 0.11525 0.11916 0.13047 - Eigenvalues --- 0.13813 0.16182 0.17351 0.29850 0.33727 - Eigenvalues --- 0.33923 0.34300 0.34903 0.35158 0.36642 - Eigenvalues --- 0.48715 0.52872 - Eigenvectors required to have negative eigenvalues: - D14 D15 D13 D1 D2 - 1 0.45095 0.44899 0.44505 0.42632 -0.37881 - A16 R3 D3 D12 A3 - 1 0.25511 0.04808 0.04054 0.02213 -0.02009 - Eigenvalue 2 is -3.40D-05 should be greater than 0.000000 Eigenvector: - D3 D1 D15 D14 D13 - 1 0.70269 0.62583 -0.17804 -0.17797 -0.17213 - A16 D2 A3 R3 A2 - 1 -0.09850 0.09029 -0.04811 0.02041 0.01831 - RFO step: Lambda0=6.007255352D-06 Lambda=-9.36432602D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00370141 RMS(Int)= 0.07702109 - Iteration 2 RMS(Cart)= 0.00242319 RMS(Int)= 0.07320218 - Iteration 3 RMS(Cart)= 0.00222055 RMS(Int)= 0.06945144 - Iteration 4 RMS(Cart)= 0.00203897 RMS(Int)= 0.06575903 - Iteration 5 RMS(Cart)= 0.00187575 RMS(Int)= 0.06211577 - Iteration 6 RMS(Cart)= 0.00172861 RMS(Int)= 0.05851287 - Iteration 7 RMS(Cart)= 0.00159558 RMS(Int)= 0.05494162 - Iteration 8 RMS(Cart)= 0.00147500 RMS(Int)= 0.05139297 - Iteration 9 RMS(Cart)= 0.00136544 RMS(Int)= 0.04785703 - Iteration 10 RMS(Cart)= 0.00125931 RMS(Int)= 0.04438430 - Iteration 11 RMS(Cart)= 0.00115016 RMS(Int)= 0.04117155 - Iteration 12 RMS(Cart)= 0.00102542 RMS(Int)= 0.03830723 - Iteration 13 RMS(Cart)= 0.00089188 RMS(Int)= 0.03582899 - Iteration 14 RMS(Cart)= 0.00078451 RMS(Int)= 0.03364964 - Iteration 15 RMS(Cart)= 0.00069636 RMS(Int)= 0.03170373 - Iteration 16 RMS(Cart)= 0.00062266 RMS(Int)= 0.02993808 - Iteration 17 RMS(Cart)= 0.00056001 RMS(Int)= 0.02830313 - Iteration 18 RMS(Cart)= 0.00050571 RMS(Int)= 0.02673887 - New curvilinear step failed, DQL= 4.43D+00 SP=-6.18D-02. - ITry= 1 IFail=1 DXMaxC= 7.68D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00332996 RMS(Int)= 0.06889668 - Iteration 2 RMS(Cart)= 0.00231666 RMS(Int)= 0.06489849 - Iteration 3 RMS(Cart)= 0.00210622 RMS(Int)= 0.06098847 - Iteration 4 RMS(Cart)= 0.00191938 RMS(Int)= 0.05715696 - Iteration 5 RMS(Cart)= 0.00175300 RMS(Int)= 0.05339526 - Iteration 6 RMS(Cart)= 0.00160439 RMS(Int)= 0.04969550 - Iteration 7 RMS(Cart)= 0.00147129 RMS(Int)= 0.04605046 - Iteration 8 RMS(Cart)= 0.00132200 RMS(Int)= 0.04268162 - Iteration 9 RMS(Cart)= 0.00119020 RMS(Int)= 0.03963715 - Iteration 10 RMS(Cart)= 0.00102084 RMS(Int)= 0.03706030 - Iteration 11 RMS(Cart)= 0.00088884 RMS(Int)= 0.03484059 - Iteration 12 RMS(Cart)= 0.00078337 RMS(Int)= 0.03290164 - Iteration 13 RMS(Cart)= 0.00069727 RMS(Int)= 0.03118860 - Iteration 14 RMS(Cart)= 0.00062579 RMS(Int)= 0.02966076 - Iteration 15 RMS(Cart)= 0.00056560 RMS(Int)= 0.02828716 - Iteration 16 RMS(Cart)= 0.00051431 RMS(Int)= 0.02704360 - Iteration 17 RMS(Cart)= 0.00047015 RMS(Int)= 0.02591092 - Iteration 18 RMS(Cart)= 0.00043178 RMS(Int)= 0.02487360 - Iteration 19 RMS(Cart)= 0.00039817 RMS(Int)= 0.02391906 - Iteration 20 RMS(Cart)= 0.00036854 RMS(Int)= 0.02303670 - Iteration 21 RMS(Cart)= 0.00034224 RMS(Int)= 0.02221773 - Iteration 22 RMS(Cart)= 0.00031877 RMS(Int)= 0.02145464 - Iteration 23 RMS(Cart)= 0.00029770 RMS(Int)= 0.02074103 - Iteration 24 RMS(Cart)= 0.00027870 RMS(Int)= 0.02007107 - Iteration 25 RMS(Cart)= 0.00026149 RMS(Int)= 0.01943973 - Iteration 26 RMS(Cart)= 0.00024584 RMS(Int)= 0.01884228 - Iteration 27 RMS(Cart)= 0.00023153 RMS(Int)= 0.01827418 - Iteration 28 RMS(Cart)= 0.00021840 RMS(Int)= 0.01773074 - Iteration 29 RMS(Cart)= 0.00020630 RMS(Int)= 0.01720663 - New curvilinear step failed, DQL= 4.44D+00 SP=-6.13D-02. - ITry= 2 IFail=1 DXMaxC= 7.68D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00295871 RMS(Int)= 0.06077130 - Iteration 2 RMS(Cart)= 0.00236962 RMS(Int)= 0.05620701 - Iteration 3 RMS(Cart)= 0.00212100 RMS(Int)= 0.05176430 - Iteration 4 RMS(Cart)= 0.00190266 RMS(Int)= 0.04743506 - Iteration 5 RMS(Cart)= 0.00167476 RMS(Int)= 0.04338521 - Iteration 6 RMS(Cart)= 0.00143581 RMS(Int)= 0.03988866 - Iteration 7 RMS(Cart)= 0.00119565 RMS(Int)= 0.03702097 - Iteration 8 RMS(Cart)= 0.00101343 RMS(Int)= 0.03462205 - Iteration 9 RMS(Cart)= 0.00087443 RMS(Int)= 0.03257404 - Iteration 10 RMS(Cart)= 0.00076517 RMS(Int)= 0.03079764 - Iteration 11 RMS(Cart)= 0.00067730 RMS(Int)= 0.02923691 - Iteration 12 RMS(Cart)= 0.00060528 RMS(Int)= 0.02785104 - Iteration 13 RMS(Cart)= 0.00054529 RMS(Int)= 0.02660952 - Iteration 14 RMS(Cart)= 0.00049466 RMS(Int)= 0.02548879 - Iteration 15 RMS(Cart)= 0.00045143 RMS(Int)= 0.02447047 - Iteration 16 RMS(Cart)= 0.00041411 RMS(Int)= 0.02354001 - Iteration 17 RMS(Cart)= 0.00038164 RMS(Int)= 0.02268555 - Iteration 18 RMS(Cart)= 0.00035315 RMS(Int)= 0.02189741 - Iteration 19 RMS(Cart)= 0.00032799 RMS(Int)= 0.02116760 - Iteration 20 RMS(Cart)= 0.00030562 RMS(Int)= 0.02048940 - Iteration 21 RMS(Cart)= 0.00028563 RMS(Int)= 0.01985715 - Iteration 22 RMS(Cart)= 0.00026768 RMS(Int)= 0.01926601 - Iteration 23 RMS(Cart)= 0.00025147 RMS(Int)= 0.01871185 - Iteration 24 RMS(Cart)= 0.00023679 RMS(Int)= 0.01819110 - Iteration 25 RMS(Cart)= 0.00022344 RMS(Int)= 0.01770063 - Iteration 26 RMS(Cart)= 0.00021124 RMS(Int)= 0.01723774 - Iteration 27 RMS(Cart)= 0.00020008 RMS(Int)= 0.01680003 - Iteration 28 RMS(Cart)= 0.00018983 RMS(Int)= 0.01638540 - Iteration 29 RMS(Cart)= 0.00018038 RMS(Int)= 0.01599198 - Iteration 30 RMS(Cart)= 0.00017166 RMS(Int)= 0.01561809 - Iteration 31 RMS(Cart)= 0.00016358 RMS(Int)= 0.01526225 - Iteration 32 RMS(Cart)= 0.00015609 RMS(Int)= 0.01492313 - Iteration 33 RMS(Cart)= 0.00014912 RMS(Int)= 0.01459952 - Iteration 34 RMS(Cart)= 0.00014263 RMS(Int)= 0.01429033 - Iteration 35 RMS(Cart)= 0.00013657 RMS(Int)= 0.01399458 - Iteration 36 RMS(Cart)= 0.00013090 RMS(Int)= 0.01371137 - Iteration 37 RMS(Cart)= 0.00012560 RMS(Int)= 0.01343990 - Iteration 38 RMS(Cart)= 0.00012062 RMS(Int)= 0.01317941 - Iteration 39 RMS(Cart)= 0.00011594 RMS(Int)= 0.01292922 - Iteration 40 RMS(Cart)= 0.00011154 RMS(Int)= 0.01268872 - Iteration 41 RMS(Cart)= 0.00010739 RMS(Int)= 0.01245733 - Iteration 42 RMS(Cart)= 0.00010348 RMS(Int)= 0.01223452 - Iteration 43 RMS(Cart)= 0.00009978 RMS(Int)= 0.01201980 - Iteration 44 RMS(Cart)= 0.00009628 RMS(Int)= 0.01181272 - Iteration 45 RMS(Cart)= 0.00009297 RMS(Int)= 0.01161287 - Iteration 46 RMS(Cart)= 0.00008983 RMS(Int)= 0.01141986 - Iteration 47 RMS(Cart)= 0.00008685 RMS(Int)= 0.01123332 - Iteration 48 RMS(Cart)= 0.00008402 RMS(Int)= 0.01105293 - Iteration 49 RMS(Cart)= 0.00008133 RMS(Int)= 0.01087837 - Iteration 50 RMS(Cart)= 0.00007877 RMS(Int)= 0.01070934 - Iteration 51 RMS(Cart)= 0.00007633 RMS(Int)= 0.01054558 - Iteration 52 RMS(Cart)= 0.00007401 RMS(Int)= 0.01038683 - Iteration 53 RMS(Cart)= 0.00007179 RMS(Int)= 0.01023285 - Iteration 54 RMS(Cart)= 0.00006967 RMS(Int)= 0.01008342 - Iteration 55 RMS(Cart)= 0.00006765 RMS(Int)= 0.00993831 - Iteration 56 RMS(Cart)= 0.00006571 RMS(Int)= 0.00979734 - Iteration 57 RMS(Cart)= 0.00006386 RMS(Int)= 0.00966031 - Iteration 58 RMS(Cart)= 0.00006208 RMS(Int)= 0.00952705 - Iteration 59 RMS(Cart)= 0.00006038 RMS(Int)= 0.00939738 - Iteration 60 RMS(Cart)= 0.00005875 RMS(Int)= 0.00927114 - Iteration 61 RMS(Cart)= 0.00005718 RMS(Int)= 0.00914818 - Iteration 62 RMS(Cart)= 0.00005568 RMS(Int)= 0.00902835 - Iteration 63 RMS(Cart)= 0.00005423 RMS(Int)= 0.00891151 - Iteration 64 RMS(Cart)= 0.00005284 RMS(Int)= 0.00879752 - Iteration 65 RMS(Cart)= 0.00005150 RMS(Int)= 0.00868625 - Iteration 66 RMS(Cart)= 0.00005022 RMS(Int)= 0.00857757 - Iteration 67 RMS(Cart)= 0.00004897 RMS(Int)= 0.00847136 - Iteration 68 RMS(Cart)= 0.00004778 RMS(Int)= 0.00836747 - Iteration 69 RMS(Cart)= 0.00004662 RMS(Int)= 0.00826579 - Iteration 70 RMS(Cart)= 0.00004551 RMS(Int)= 0.00816620 - Iteration 71 RMS(Cart)= 0.00004443 RMS(Int)= 0.00806852 - New curvilinear step failed, DQL= 4.44D+00 SP=-5.98D-02. - ITry= 3 IFail=1 DXMaxC= 7.74D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00327296 RMS(Int)= 0.05111914 - Iteration 2 RMS(Cart)= 0.00288847 RMS(Int)= 0.04448319 - Iteration 3 RMS(Cart)= 0.00229185 RMS(Int)= 0.03895085 - Iteration 4 RMS(Cart)= 0.00180107 RMS(Int)= 0.03470386 - Iteration 5 RMS(Cart)= 0.00146927 RMS(Int)= 0.03131461 - Iteration 6 RMS(Cart)= 0.00122740 RMS(Int)= 0.02853173 - Iteration 7 RMS(Cart)= 0.00104785 RMS(Int)= 0.02618844 - Iteration 8 RMS(Cart)= 0.00090903 RMS(Int)= 0.02417862 - Iteration 9 RMS(Cart)= 0.00079947 RMS(Int)= 0.02242794 - Iteration 10 RMS(Cart)= 0.00071156 RMS(Int)= 0.02088255 - Iteration 11 RMS(Cart)= 0.00064010 RMS(Int)= 0.01950222 - Iteration 12 RMS(Cart)= 0.00058075 RMS(Int)= 0.01825775 - Iteration 13 RMS(Cart)= 0.00053239 RMS(Int)= 0.01712314 - Iteration 14 RMS(Cart)= 0.00049303 RMS(Int)= 0.01607740 - Iteration 15 RMS(Cart)= 0.00045876 RMS(Int)= 0.01510867 - Iteration 16 RMS(Cart)= 0.00043082 RMS(Int)= 0.01420247 - Iteration 17 RMS(Cart)= 0.00040802 RMS(Int)= 0.01334717 - Iteration 18 RMS(Cart)= 0.00038838 RMS(Int)= 0.01253566 - Iteration 19 RMS(Cart)= 0.00037342 RMS(Int)= 0.01175754 - Iteration 20 RMS(Cart)= 0.00036063 RMS(Int)= 0.01100800 - Iteration 21 RMS(Cart)= 0.00035061 RMS(Int)= 0.01028102 - Iteration 22 RMS(Cart)= 0.00034328 RMS(Int)= 0.00957070 - Iteration 23 RMS(Cart)= 0.00033785 RMS(Int)= 0.00887300 - Iteration 24 RMS(Cart)= 0.00033395 RMS(Int)= 0.00818468 - Iteration 25 RMS(Cart)= 0.00033314 RMS(Int)= 0.00749912 - Iteration 26 RMS(Cart)= 0.00033129 RMS(Int)= 0.00681887 - Iteration 27 RMS(Cart)= 0.00033062 RMS(Int)= 0.00614167 - Iteration 28 RMS(Cart)= 0.00032989 RMS(Int)= 0.00546818 - Iteration 29 RMS(Cart)= 0.00032924 RMS(Int)= 0.00479899 - Iteration 30 RMS(Cart)= 0.00032975 RMS(Int)= 0.00413283 - Iteration 31 RMS(Cart)= 0.00032722 RMS(Int)= 0.00347859 - Iteration 32 RMS(Cart)= 0.00032367 RMS(Int)= 0.00284235 - Iteration 33 RMS(Cart)= 0.00031755 RMS(Int)= 0.00223704 - Iteration 34 RMS(Cart)= 0.00030808 RMS(Int)= 0.00168457 - Iteration 35 RMS(Cart)= 0.00029148 RMS(Int)= 0.00122927 - Iteration 36 RMS(Cart)= 0.00026410 RMS(Int)= 0.00093722 - Iteration 37 RMS(Cart)= 0.00021829 RMS(Int)= 0.00083486 - Iteration 38 RMS(Cart)= 0.00014050 RMS(Int)= 0.00082459 - Iteration 39 RMS(Cart)= 0.00002439 RMS(Int)= 0.00082442 - Iteration 40 RMS(Cart)= 0.00000045 RMS(Int)= 0.00082442 - ITry= 4 IFail=0 DXMaxC= 7.74D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47303 0.00055 0.00000 -0.00013 -0.00009 2.47294 - R2 1.83762 -0.00006 0.00000 -0.00005 -0.00004 1.83758 - R3 5.06086 0.00015 0.00000 0.05929 0.04150 5.10236 - R4 2.87906 -0.00014 0.00000 -0.00030 -0.00021 2.87885 - R5 2.05991 -0.00003 0.00000 -0.00004 -0.00003 2.05989 - R6 2.05866 -0.00016 0.00000 -0.00048 -0.00034 2.05832 - R7 2.05881 0.00014 0.00000 0.00057 0.00040 2.05921 - R8 2.06035 -0.00011 0.00000 -0.00097 -0.00068 2.05967 - R9 2.05954 -0.00001 0.00000 0.00025 0.00018 2.05971 - R10 2.05758 0.00010 0.00000 0.00005 0.00003 2.05762 - A1 1.83875 0.00113 0.00000 0.00798 0.00243 1.84119 - A2 1.33328 -0.00102 0.00000 -0.04176 -0.03238 1.30089 - A3 3.09778 -0.00016 0.00000 0.06549 0.04324 3.14102 - A4 1.94370 0.00001 0.00000 0.00115 0.00081 1.94451 - A5 1.93599 0.00009 0.00000 0.00101 0.00071 1.93670 - A6 1.94087 -0.00005 0.00000 -0.00201 -0.00140 1.93946 - A7 1.88310 -0.00005 0.00000 -0.00044 -0.00031 1.88279 - A8 1.88128 0.00000 0.00000 -0.00044 -0.00031 1.88097 - A9 1.87612 0.00001 0.00000 0.00070 0.00049 1.87662 - A10 1.93695 0.00034 0.00000 0.00601 0.00421 1.94116 - A11 1.94360 -0.00023 0.00000 -0.00448 -0.00315 1.94045 - A12 1.93815 -0.00038 0.00000 -0.00527 -0.00370 1.93445 - A13 1.87933 -0.00001 0.00000 0.00123 0.00087 1.88020 - A14 1.87516 0.00024 0.00000 0.00651 0.00456 1.87972 - A15 1.88795 0.00006 0.00000 -0.00365 -0.00258 1.88537 - A16 1.94013 0.00046 0.00000 0.01185 0.00829 1.94843 - D1 -2.33473 0.00009 0.00000 -0.37925 -0.26483 -2.59957 - D2 2.17851 -0.00013 0.00000 0.02586 0.01874 2.19725 - D3 -0.16437 -0.00011 0.00000 -0.33913 -0.23804 -0.40240 - D4 1.02819 0.00003 0.00000 0.02987 0.02091 1.04910 - D5 -1.06525 -0.00004 0.00000 0.02727 0.01910 -1.04616 - D6 3.11276 0.00030 0.00000 0.03855 0.02698 3.13974 - D7 -1.06943 0.00003 0.00000 0.02897 0.02028 -1.04916 - D8 3.12031 -0.00004 0.00000 0.02637 0.01846 3.13877 - D9 1.01513 0.00030 0.00000 0.03765 0.02635 1.04148 - D10 3.12682 -0.00000 0.00000 0.02873 0.02011 -3.13626 - D11 1.03337 -0.00007 0.00000 0.02613 0.01830 1.05167 - D12 -1.07180 0.00027 0.00000 0.03741 0.02618 -1.04562 - D13 -1.05662 -0.00042 0.00000 0.00857 0.00600 -1.05062 - D14 1.06452 -0.00007 0.00000 0.01697 0.01188 1.07640 - D15 3.08881 0.00007 0.00000 0.01993 0.01394 3.10275 - Item Value Threshold Converged? - Maximum Force 0.001125 0.000450 NO - RMS Force 0.000305 0.000300 NO - Maximum Displacement 0.077386 0.001800 NO - RMS Displacement 0.026535 0.001200 NO - Predicted change in Energy=-4.752345D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:28:32 2019, MaxMem= 671088640 cpu: 2.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.417113 -0.620065 -0.460464 - 2 8 0 1.476575 0.683971 -0.368543 - 3 6 0 -1.899718 0.191620 -0.354684 - 4 6 0 -1.480449 -0.335724 1.011672 - 5 1 0 -2.869119 -0.206530 -0.654580 - 6 1 0 -1.174005 -0.084634 -1.118502 - 7 1 0 -1.973614 1.278788 -0.350248 - 8 1 0 -1.400829 -1.422737 1.007567 - 9 1 0 -2.202952 -0.058772 1.779321 - 10 1 0 2.111107 -0.867634 -1.095015 - 11 1 0 -0.510728 0.066146 1.301023 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308624 0.000000 - 3 C 3.416342 3.412032 0.000000 - 4 C 3.262499 3.418884 1.523419 0.000000 - 5 H 4.310508 4.445207 1.090045 2.172899 0.000000 - 6 H 2.726462 2.859855 1.089217 2.166702 1.761674 - 7 H 3.887778 3.501135 1.089686 2.169029 1.760885 - 8 H 3.277223 3.822480 2.170429 1.089933 2.529381 - 9 H 4.293781 4.324802 2.169936 1.089953 2.527743 - 10 H 0.972406 1.826984 4.213885 4.197658 5.043183 - 11 H 2.700055 2.668058 2.164809 1.088844 3.075832 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757415 0.000000 - 8 H 2.522328 3.077334 0.000000 - 9 H 3.075188 2.525218 1.760513 0.000000 - 10 H 3.377218 4.674051 4.130700 5.246634 0.000000 - 11 H 2.513319 2.517386 1.759309 1.762950 3.672460 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 2.50D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.611522 -0.331846 0.484795 - 2 8 0 -1.658776 0.368606 -0.619573 - 3 6 0 1.628670 0.719143 0.224100 - 4 6 0 1.549878 -0.738747 -0.210820 - 5 1 0 2.502738 0.901184 0.849452 - 6 1 0 0.744975 1.004282 0.793462 - 7 1 0 1.692103 1.383120 -0.637600 - 8 1 0 1.480961 -1.404000 0.649786 - 9 1 0 2.431356 -1.027060 -0.783418 - 10 1 0 -2.434005 -0.123546 0.959881 - 11 1 0 0.672967 -0.910437 -0.833019 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7022886 2.7305241 2.6008317 - Leave Link 202 at Thu May 23 14:28:32 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.0373977469 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:28:32 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.14D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:28:33 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:28:33 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999921 0.012476 0.001010 0.000862 Ang= 1.44 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652815235080 - Leave Link 401 at Thu May 23 14:28:33 2019, MaxMem= 671088640 cpu: 13.5 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.710927187273 - DIIS: error= 1.68D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.710927187273 IErMin= 1 ErrMin= 1.68D-03 - ErrMax= 1.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-03 BMatP= 3.17D-03 - IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.008 Goal= None Shift= 0.000 - Gap= 0.984 Goal= None Shift= 0.000 - GapD= 0.984 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.15D-04 MaxDP=3.28D-03 OVMax= 9.26D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711972767508 Delta-E= -0.001045580234 Rises=F Damp=F - DIIS: error= 3.78D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711972767508 IErMin= 2 ErrMin= 3.78D-04 - ErrMax= 3.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 3.17D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03 - Coeff-Com: -0.151D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.150D+00 0.115D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.58D-05 MaxDP=9.94D-04 DE=-1.05D-03 OVMax= 4.98D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712038690326 Delta-E= -0.000065922819 Rises=F Damp=F - DIIS: error= 2.34D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712038690326 IErMin= 3 ErrMin= 2.34D-04 - ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-05 BMatP= 1.19D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 - Coeff-Com: -0.701D-01 0.428D+00 0.642D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.699D-01 0.427D+00 0.642D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.11D-05 MaxDP=4.59D-04 DE=-6.59D-05 OVMax= 2.06D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.712046831071 Delta-E= -0.000008140745 Rises=F Damp=F - DIIS: error= 1.45D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712046831071 IErMin= 4 ErrMin= 1.45D-04 - ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 3.53D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 - Coeff-Com: 0.100D-01-0.143D+00 0.389D+00 0.744D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.999D-02-0.143D+00 0.389D+00 0.745D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.69D-06 MaxDP=4.61D-04 DE=-8.14D-06 OVMax= 2.77D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -230.712061434026 Delta-E= -0.000014602955 Rises=F Damp=F - DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712061434026 IErMin= 1 ErrMin= 1.10D-04 - ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 2.60D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.69D-06 MaxDP=4.61D-04 DE=-1.46D-05 OVMax= 2.39D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712065025122 Delta-E= -0.000003591096 Rises=F Damp=F - DIIS: error= 1.00D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712065025122 IErMin= 2 ErrMin= 1.00D-04 - ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 2.60D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 - Coeff-Com: 0.970D-01 0.903D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.969D-01 0.903D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.54D-06 MaxDP=2.85D-04 DE=-3.59D-06 OVMax= 1.90D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712067438979 Delta-E= -0.000002413857 Rises=F Damp=F - DIIS: error= 9.01D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712067438979 IErMin= 3 ErrMin= 9.01D-05 - ErrMax= 9.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 1.34D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.266D+00 0.396D+00 0.870D+00 - Coeff: -0.266D+00 0.396D+00 0.870D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.38D-06 MaxDP=3.25D-04 DE=-2.41D-06 OVMax= 2.22D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712069933650 Delta-E= -0.000002494671 Rises=F Damp=F - DIIS: error= 7.89D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712069933650 IErMin= 4 ErrMin= 7.89D-05 - ErrMax= 7.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-07 BMatP= 1.12D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.202D+00-0.800D+00 0.294D+00 0.171D+01 - Coeff: -0.202D+00-0.800D+00 0.294D+00 0.171D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.46D-05 MaxDP=7.82D-04 DE=-2.49D-06 OVMax= 5.11D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712074231644 Delta-E= -0.000004297994 Rises=F Damp=F - DIIS: error= 5.12D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712074231644 IErMin= 5 ErrMin= 5.12D-05 - ErrMax= 5.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-07 BMatP= 7.64D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.131D+00-0.115D+01-0.775D+00 0.146D+01 0.133D+01 - Coeff: 0.131D+00-0.115D+01-0.775D+00 0.146D+01 0.133D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.12D-05 MaxDP=1.10D-03 DE=-4.30D-06 OVMax= 7.45D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712077082089 Delta-E= -0.000002850445 Rises=F Damp=F - DIIS: error= 1.03D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712077082089 IErMin= 6 ErrMin= 1.03D-05 - ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 4.24D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.330D-01 0.994D-01 0.116D-01-0.272D+00-0.387D-02 0.113D+01 - Coeff: 0.330D-01 0.994D-01 0.116D-01-0.272D+00-0.387D-02 0.113D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.96D-06 MaxDP=1.56D-04 DE=-2.85D-06 OVMax= 1.03D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712077162309 Delta-E= -0.000000080220 Rises=F Damp=F - DIIS: error= 3.67D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712077162309 IErMin= 7 ErrMin= 3.67D-06 - ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-09 BMatP= 2.62D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.197D-01 0.236D+00 0.156D+00-0.333D+00-0.259D+00 0.168D+00 - Coeff-Com: 0.105D+01 - Coeff: -0.197D-01 0.236D+00 0.156D+00-0.333D+00-0.259D+00 0.168D+00 - Coeff: 0.105D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.39D-07 MaxDP=4.90D-05 DE=-8.02D-08 OVMax= 3.19D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712077170816 Delta-E= -0.000000008507 Rises=F Damp=F - DIIS: error= 1.37D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712077170816 IErMin= 8 ErrMin= 1.37D-06 - ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-10 BMatP= 4.55D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.892D-02 0.620D-01 0.422D-01-0.753D-01-0.726D-01-0.597D-01 - Coeff-Com: 0.327D+00 0.785D+00 - Coeff: -0.892D-02 0.620D-01 0.422D-01-0.753D-01-0.726D-01-0.597D-01 - Coeff: 0.327D+00 0.785D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.55D-07 MaxDP=7.30D-06 DE=-8.51D-09 OVMax= 4.91D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712077171363 Delta-E= -0.000000000547 Rises=F Damp=F - DIIS: error= 6.90D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712077171363 IErMin= 9 ErrMin= 6.90D-07 - ErrMax= 6.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 8.09D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.316D-02-0.372D-01-0.244D-01 0.499D-01 0.462D-01-0.270D-01 - Coeff-Com: -0.211D+00 0.889D-02 0.119D+01 - Coeff: 0.316D-02-0.372D-01-0.244D-01 0.499D-01 0.462D-01-0.270D-01 - Coeff: -0.211D+00 0.889D-02 0.119D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.63D-08 MaxDP=2.16D-06 DE=-5.47D-10 OVMax= 1.32D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712077171473 Delta-E= -0.000000000110 Rises=F Damp=F - DIIS: error= 1.36D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712077171473 IErMin=10 ErrMin= 1.36D-07 - ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-12 BMatP= 1.08D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.460D-03-0.467D-02-0.108D-02 0.377D-02 0.558D-02 0.515D-02 - Coeff-Com: -0.392D-01-0.717D-01 0.109D+00 0.993D+00 - Coeff: 0.460D-03-0.467D-02-0.108D-02 0.377D-02 0.558D-02 0.515D-02 - Coeff: -0.392D-01-0.717D-01 0.109D+00 0.993D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.17D-08 MaxDP=4.62D-07 DE=-1.10D-10 OVMax= 2.69D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712077171476 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 4.26D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712077171476 IErMin=11 ErrMin= 4.26D-08 - ErrMax= 4.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-13 BMatP= 9.72D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.201D-03 0.252D-02 0.178D-02-0.384D-02-0.285D-02 0.339D-02 - Coeff-Com: 0.137D-01-0.436D-02-0.918D-01-0.361D-01 0.112D+01 - Coeff: -0.201D-03 0.252D-02 0.178D-02-0.384D-02-0.285D-02 0.339D-02 - Coeff: 0.137D-01-0.436D-02-0.918D-01-0.361D-01 0.112D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.68D-09 MaxDP=1.48D-07 DE=-2.27D-12 OVMax= 6.37D-07 - - SCF Done: E(UM062X) = -230.712077171 A.U. after 15 cycles - NFock= 15 Conv=0.47D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - = 0.000000000000E+00 - KE= 2.294987342218D+02 PE=-7.852054995650D+02 EE= 2.029572904248D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:29:13 2019, MaxMem= 671088640 cpu: 573.4 elap: 39.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.68D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709454 working-precision words and 3276 shell-pairs - IPart= 0 NShTot= 3276 NBatch= 60 AvBLen= 54.6 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461306 working-precision words and 3390 shell-pairs - PRISM was handed 33461306 working-precision words and 3390 shell-pairs - PRISM was handed 33461306 working-precision words and 3390 shell-pairs - PRISM was handed 33461306 working-precision words and 3390 shell-pairs - PRISM was handed 33461306 working-precision words and 3390 shell-pairs - PRISM was handed 33461306 working-precision words and 3390 shell-pairs - PRISM was handed 33461306 working-precision words and 3390 shell-pairs - PRISM was handed 33461306 working-precision words and 3390 shell-pairs - PRISM was handed 33461306 working-precision words and 3390 shell-pairs - PRISM was handed 33461306 working-precision words and 3390 shell-pairs - PRISM was handed 33461306 working-precision words and 3390 shell-pairs - PRISM was handed 33461306 working-precision words and 3390 shell-pairs - PRISM was handed 33461306 working-precision words and 3390 shell-pairs - PRISM was handed 33461306 working-precision words and 3390 shell-pairs - PRISM was handed 33461306 working-precision words and 3390 shell-pairs - PRISM was handed 33461306 working-precision words and 3390 shell-pairs - PRISM was handed 33461306 working-precision words and 3390 shell-pairs - PRISM was handed 33461306 working-precision words and 3390 shell-pairs - PRISM was handed 33461306 working-precision words and 3390 shell-pairs - PRISM was handed 33461306 working-precision words and 3390 shell-pairs - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 5 NShTot= 177 NBatch= 35 AvBLen= 5.1 - IPart= 4 NShTot= 181 NBatch= 37 AvBLen= 4.9 - IPart= 14 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 0 NShTot= 207 NBatch= 61 AvBLen= 3.4 - IPart= 10 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 1 NShTot= 204 NBatch= 59 AvBLen= 3.5 - IPart= 18 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 11 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 7 NShTot= 170 NBatch= 28 AvBLen= 6.1 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 6 NShTot= 174 NBatch= 32 AvBLen= 5.4 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 13 NShTot= 159 NBatch= 25 AvBLen= 6.4 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475231 working-precision words and 3150 shell-pairs - PRISM was handed 33475231 working-precision words and 3150 shell-pairs - PRISM was handed 33475231 working-precision words and 3150 shell-pairs - PRISM was handed 33475231 working-precision words and 3150 shell-pairs - PRISM was handed 33475231 working-precision words and 3150 shell-pairs - PRISM was handed 33475231 working-precision words and 3150 shell-pairs - PRISM was handed 33475231 working-precision words and 3150 shell-pairs - PRISM was handed 33475231 working-precision words and 3150 shell-pairs - PRISM was handed 33475231 working-precision words and 3150 shell-pairs - PRISM was handed 33475231 working-precision words and 3150 shell-pairs - PRISM was handed 33475231 working-precision words and 3150 shell-pairs - PRISM was handed 33475231 working-precision words and 3150 shell-pairs - PRISM was handed 33475231 working-precision words and 3150 shell-pairs - PRISM was handed 33475231 working-precision words and 3150 shell-pairs - PRISM was handed 33475231 working-precision words and 3150 shell-pairs - PRISM was handed 33475231 working-precision words and 3150 shell-pairs - PRISM was handed 33475231 working-precision words and 3150 shell-pairs - PRISM was handed 33475231 working-precision words and 3150 shell-pairs - PRISM was handed 33475231 working-precision words and 3150 shell-pairs - PRISM was handed 33475231 working-precision words and 3150 shell-pairs - IPart= 1 NShTot= 2057 NBatch= 187 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 0 NShTot= 2090 NBatch= 190 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 14 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 2 NShTot= 2002 NBatch= 182 AvBLen= 11.0 - IPart= 4 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 3 NShTot= 1914 NBatch= 174 AvBLen= 11.0 - IPart= 6 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 13 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -6.894070190940D-01 Y= -4.576533352979D-02 Z= 6.289155218777D-01 - I= 1 X= -3.496480172359D-02 Y= -6.293999458694D+00 Z= 7.156131161088D+00 - I= 2 X= -3.395412651977D+00 Y= 5.963484149633D+00 Z= -9.669918141053D+00 - I= 3 X= 2.694217020587D+00 Y= 2.284752360293D+00 Z= 7.921818960245D-01 - I= 4 X= 2.590924866984D+00 Y= -2.332005723967D+00 Z= -7.001166538738D-01 - I= 5 X= 2.401196644201D+00 Y= 8.055002535895D-01 Z= 1.645215269962D+00 - I= 6 X= -1.790760913191D+00 Y= 1.252811776687D+00 Z= 1.662566377193D+00 - I= 7 X= 3.985378748234D-01 Y= 2.062038585115D+00 Z= -2.072566818701D+00 - I= 8 X= 6.277229613319D-02 Y= -2.077236995982D+00 Z= 2.070991380373D+00 - I= 9 X= 2.378727589978D+00 Y= -1.075494399491D+00 Z= -1.540635112029D+00 - I= 10 X= -3.483522388681D+00 Y= 4.001452161248D-01 Z= 2.462809784112D+00 - I= 11 X= -1.821715537134D+00 Y= -9.899957633069D-01 Z= -1.806659143095D+00 - Leave Link 701 at Thu May 23 14:29:13 2019, MaxMem= 671088640 cpu: 4.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:29:14 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732091 working-precision words and 3279 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5377560 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471340 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471340 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471340 working-precision words and 3279 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471340 working-precision words and 3279 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471340 working-precision words and 3279 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471340 working-precision words and 3279 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471340 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471340 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471340 working-precision words and 3279 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471340 working-precision words and 3279 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471340 working-precision words and 3279 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471340 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471340 working-precision words and 3279 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471340 working-precision words and 3279 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471340 working-precision words and 3279 shell-pairs - PrismC was handed 33471340 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471340 working-precision words and 3279 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471340 working-precision words and 3279 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471340 working-precision words and 3279 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471340 working-precision words and 3279 shell-pairs - IPart= 10 NShTot= 215427 NShNF= 215427 NShFF= 0 MinMC= 7 - NShCPU= 215427 NBCPU= 4894 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 221182 NShNF= 221182 NShFF= 0 MinMC= 7 - NShCPU= 221182 NBCPU= 5199 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 200259 NShNF= 200259 NShFF= 0 MinMC= 7 - NShCPU= 200259 NBCPU= 4833 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 222965 NShNF= 222965 NShFF= 0 MinMC= 7 - NShCPU= 222965 NBCPU= 5088 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 214593 NShNF= 214593 NShFF= 0 MinMC= 7 - NShCPU= 214593 NBCPU= 4932 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 224286 NShNF= 224286 NShFF= 0 MinMC= 7 - NShCPU= 224286 NBCPU= 5166 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 207610 NShNF= 207610 NShFF= 0 MinMC= 7 - NShCPU= 207610 NBCPU= 4660 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 200326 NShNF= 200326 NShFF= 0 MinMC= 7 - NShCPU= 200326 NBCPU= 4831 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 214500 NShNF= 214500 NShFF= 0 MinMC= 7 - NShCPU= 214500 NBCPU= 4796 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 208824 NShNF= 208824 NShFF= 0 MinMC= 7 - NShCPU= 208824 NBCPU= 4533 AvBCPU= 46.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 195192 NShNF= 195192 NShFF= 0 MinMC= 7 - NShCPU= 195192 NBCPU= 4790 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 253840 NShNF= 253840 NShFF= 0 MinMC= 7 - NShCPU= 253840 NBCPU= 7023 AvBCPU= 36.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 223003 NShNF= 223003 NShFF= 0 MinMC= 7 - NShCPU= 223003 NBCPU= 4757 AvBCPU= 46.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 222860 NShNF= 222860 NShFF= 0 MinMC= 7 - NShCPU= 222860 NBCPU= 6270 AvBCPU= 35.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 213700 NShNF= 213700 NShFF= 0 MinMC= 7 - NShCPU= 213700 NBCPU= 5047 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 229354 NShNF= 229354 NShFF= 0 MinMC= 7 - NShCPU= 229354 NBCPU= 5194 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 215390 NShNF= 215390 NShFF= 0 MinMC= 7 - NShCPU= 215390 NBCPU= 4659 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 212410 NShNF= 212410 NShFF= 0 MinMC= 7 - NShCPU= 212410 NBCPU= 4832 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 204916 NShNF= 204916 NShFF= 0 MinMC= 7 - NShCPU= 204916 NBCPU= 4994 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 210984 NShNF= 210984 NShFF= 0 MinMC= 7 - NShCPU= 210984 NBCPU= 4904 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5788673 LenVP= 33471341 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 8 10835 of 12312 points in 12 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11040 of 12880 points in 13 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10435 of 11652 points in 12 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11185 of 12270 points in 11 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11571 of 12376 points in 10 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 12143 of 13576 points in 12 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10979 of 11646 points in 8 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10033 of 10802 points in 10 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 12010 of 13844 points in 14 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10825 of 11610 points in 11 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10659 of 11350 points in 12 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 9848 of 10676 points in 11 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10276 of 10648 points in 10 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11084 of 12706 points in 13 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 11295 of 11884 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 12129 of 13430 points in 13 batches and 88 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 11414 of 12368 points in 11 batches and 80 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10529 of 11308 points in 10 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 14440 of 16224 points in 13 batches and 106 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 12296 of 13492 points in 13 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -6.894070190940D-01 Y= -4.576533352979D-02 Z= 6.289155218777D-01 - I= 1 X= 6.328941442406D-04 Y= -1.707302202965D-04 Z= -1.710490252051D-04 - I= 2 X= -4.949745420495D-04 Y= -1.091430658766D-04 Z= 4.222397623650D-04 - I= 3 X= 3.306611751963D-06 Y= 1.353801704385D-05 Z= 9.384193192807D-05 - I= 4 X= -9.412385522189D-05 Y= 1.065246163638D-04 Z= -2.486929052703D-05 - I= 5 X= -2.077041321913D-05 Y= 2.080396913851D-06 Z= 2.338057130791D-05 - I= 6 X= 2.468436577052D-05 Y= 1.489748262751D-06 Z= -5.402612365679D-05 - I= 7 X= 9.234127938867D-05 Y= 4.580906705964D-06 Z= 1.343980704549D-05 - I= 8 X= 2.522410406727D-05 Y= -5.675106465475D-05 Z= -3.011740128978D-05 - I= 9 X= -2.824496992515D-05 Y= 3.677635732546D-05 Z= -4.975469463320D-05 - I= 10 X= -1.361409432037D-04 Y= 3.122514121285D-04 Z= -3.246794035139D-04 - I= 11 X= -4.195781634797D-06 Y= -1.406171038851D-04 Z= 1.015938660818D-04 - Leave Link 703 at Thu May 23 14:29:19 2019, MaxMem= 671088640 cpu: 103.3 elap: 5.2 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-6.89407019D-01-4.57653335D-02 6.28915522D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000632894 -0.000170730 -0.000171049 - 2 8 -0.000494975 -0.000109143 0.000422240 - 3 6 0.000003307 0.000013538 0.000093842 - 4 6 -0.000094124 0.000106525 -0.000024869 - 5 1 -0.000020770 0.000002080 0.000023381 - 6 1 0.000024684 0.000001490 -0.000054026 - 7 1 0.000092341 0.000004581 0.000013440 - 8 1 0.000025224 -0.000056751 -0.000030117 - 9 1 -0.000028245 0.000036776 -0.000049755 - 10 1 -0.000136141 0.000312251 -0.000324679 - 11 1 -0.000004196 -0.000140617 0.000101594 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000632894 RMS 0.000190548 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000558389 -0.000028715 -0.000382543 - 2 8 -0.000444783 0.000398835 0.000279816 - 3 6 0.000018581 0.000066918 0.000064631 - 4 6 -0.000074082 -0.000084683 0.000090366 - 5 1 -0.000016600 0.000017262 0.000020220 - 6 1 0.000016938 -0.000043872 -0.000036314 - 7 1 0.000092420 0.000008792 -0.000010475 - 8 1 0.000009373 0.000010230 -0.000067613 - 9 1 -0.000027034 -0.000062111 0.000006098 - 10 1 -0.000115550 -0.000448303 0.000084406 - 11 1 -0.000017653 0.000165648 -0.000048593 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000558389 RMS 0.000190548 - Final forces over variables, Energy=-2.30712077D+02: - 5.49120899D-04-6.17456183D-05 1.47457162D-04-1.36085483D-04 - -3.10526331D-05-1.58218579D-04 1.41580624D-04-1.06986738D-04 - -1.25327669D-05 1.02219153D-04 1.12502334D-03-1.01861693D-03 - -1.55721200D-04 6.22896974D-06 8.76439587D-05-5.32830993D-05 - -5.07683323D-05 1.46660486D-06 6.40684794D-06 3.42109960D-04 - -2.26302487D-04-3.78857913D-04-8.28750014D-06 2.35300678D-04 - 5.64798392D-05 4.61420342D-04 8.99995564D-05-1.29814698D-04 - -1.05241787D-04 2.74389927D-05-4.09328753D-05 2.99352836D-04 - 2.83620424D-05-4.00098255D-05 3.00275886D-04-2.66126195D-06 - -7.10331299D-05 2.69252582D-04-4.15175113D-04-7.17612660D-05 - 6.92608135D-05 - Leave Link 716 at Thu May 23 14:29:19 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - GSVD: received Info= 1 from GESDD. - Internal Forces: Max 0.000685550 RMS 0.000169522 - Search for a saddle point. - Step number 62 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 54 55 56 61 62 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00025 0.00002 0.00159 0.00199 0.00563 - Eigenvalues --- 0.01474 0.02428 0.03693 0.04519 0.04557 - Eigenvalues --- 0.04681 0.09055 0.11522 0.11916 0.13107 - Eigenvalues --- 0.13947 0.16180 0.17345 0.29849 0.33727 - Eigenvalues --- 0.33923 0.34300 0.34903 0.35158 0.36642 - Eigenvalues --- 0.48732 0.52888 - Eigenvectors required to have negative eigenvalues: - D14 D15 D13 D2 A16 - 1 -0.50016 -0.49824 -0.49095 0.33868 -0.26498 - D3 D1 R3 D12 D6 - 1 0.26067 -0.07685 -0.02684 -0.01644 -0.01476 - RFO step: Lambda0=4.585468359D-06 Lambda=-2.54776700D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00658079 RMS(Int)= 0.04736530 - Iteration 2 RMS(Cart)= 0.00367018 RMS(Int)= 0.04282275 - Iteration 3 RMS(Cart)= 0.00301764 RMS(Int)= 0.03894683 - Iteration 4 RMS(Cart)= 0.00250812 RMS(Int)= 0.03528863 - Iteration 5 RMS(Cart)= 0.00210672 RMS(Int)= 0.03174548 - Iteration 6 RMS(Cart)= 0.03327594 RMS(Int)= 0.00936204 - New curvilinear step failed, DQL= 4.42D+00 SP=-6.45D-01. - ITry= 1 IFail=1 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00588615 RMS(Int)= 0.04185541 - Iteration 2 RMS(Cart)= 0.00287385 RMS(Int)= 0.03863442 - Iteration 3 RMS(Cart)= 0.00244829 RMS(Int)= 0.03582955 - Iteration 4 RMS(Cart)= 0.00210795 RMS(Int)= 0.03326264 - Iteration 5 RMS(Cart)= 0.00183076 RMS(Int)= 0.03080021 - Iteration 6 RMS(Cart)= 0.00163858 RMS(Int)= 0.02867953 - Iteration 7 RMS(Cart)= 0.02854217 RMS(Int)= 0.00844499 - New curvilinear step failed, DQL= 4.42D+00 SP=-6.08D-01. - ITry= 2 IFail=1 DXMaxC= 1.24D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00523356 RMS(Int)= 0.03771482 - Iteration 2 RMS(Cart)= 0.00231021 RMS(Int)= 0.03532539 - Iteration 3 RMS(Cart)= 0.00201977 RMS(Int)= 0.03323148 - Iteration 4 RMS(Cart)= 0.00178409 RMS(Int)= 0.03135650 - Iteration 5 RMS(Cart)= 0.00158792 RMS(Int)= 0.02963639 - Iteration 6 RMS(Cart)= 0.00147866 RMS(Int)= 0.02814711 - Iteration 7 RMS(Cart)= 0.00127997 RMS(Int)= 0.02660918 - Iteration 8 RMS(Cart)= 0.00523865 RMS(Int)= 0.01913194 - Iteration 9 RMS(Cart)= 0.00059649 RMS(Int)= 0.01866555 - Iteration 10 RMS(Cart)= 0.00055953 RMS(Int)= 0.01815018 - Iteration 11 RMS(Cart)= 0.00052540 RMS(Int)= 0.01749931 - Iteration 12 RMS(Cart)= 0.02076902 RMS(Int)= 0.00580365 - New curvilinear step failed, DQL= 4.43D+00 SP=-6.32D-01. - ITry= 3 IFail=1 DXMaxC= 1.18D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00457854 RMS(Int)= 0.03335687 - Iteration 2 RMS(Cart)= 0.00178752 RMS(Int)= 0.03161314 - Iteration 3 RMS(Cart)= 0.00159873 RMS(Int)= 0.03005958 - Iteration 4 RMS(Cart)= 0.00144069 RMS(Int)= 0.02865946 - Iteration 5 RMS(Cart)= 0.00130656 RMS(Int)= 0.02738392 - Iteration 6 RMS(Cart)= 0.00119149 RMS(Int)= 0.02620908 - Iteration 7 RMS(Cart)= 0.00109147 RMS(Int)= 0.02511375 - Iteration 8 RMS(Cart)= 0.00099198 RMS(Int)= 0.02400102 - Iteration 9 RMS(Cart)= 0.00091917 RMS(Int)= 0.02296431 - Iteration 10 RMS(Cart)= 0.00092849 RMS(Int)= 0.02206139 - Iteration 11 RMS(Cart)= 0.00077745 RMS(Int)= 0.02103181 - Iteration 12 RMS(Cart)= 0.01013606 RMS(Int)= 0.00915320 - New curvilinear step failed, DQL= 4.39D+00 SP=-1.67D-01. - ITry= 4 IFail=1 DXMaxC= 7.30D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00392656 RMS(Int)= 0.02890891 - Iteration 2 RMS(Cart)= 0.00133848 RMS(Int)= 0.02766584 - Iteration 3 RMS(Cart)= 0.00121897 RMS(Int)= 0.02654015 - Iteration 4 RMS(Cart)= 0.00111666 RMS(Int)= 0.02551341 - Iteration 5 RMS(Cart)= 0.00102809 RMS(Int)= 0.02457109 - Iteration 6 RMS(Cart)= 0.00095065 RMS(Int)= 0.02370146 - Iteration 7 RMS(Cart)= 0.00088237 RMS(Int)= 0.02289487 - Iteration 8 RMS(Cart)= 0.00082172 RMS(Int)= 0.02214324 - Iteration 9 RMS(Cart)= 0.00076748 RMS(Int)= 0.02143969 - Iteration 10 RMS(Cart)= 0.00071867 RMS(Int)= 0.02077823 - Iteration 11 RMS(Cart)= 0.00067448 RMS(Int)= 0.02015348 - Iteration 12 RMS(Cart)= 0.00063425 RMS(Int)= 0.01956045 - Iteration 13 RMS(Cart)= 0.00059741 RMS(Int)= 0.01899425 - Iteration 14 RMS(Cart)= 0.00056345 RMS(Int)= 0.01844966 - Iteration 15 RMS(Cart)= 0.00053191 RMS(Int)= 0.01792042 - Iteration 16 RMS(Cart)= 0.00050173 RMS(Int)= 0.01739788 - Iteration 17 RMS(Cart)= 0.00047681 RMS(Int)= 0.01689313 - Iteration 18 RMS(Cart)= 0.01739869 RMS(Int)= 0.00305179 - New curvilinear step failed, DQL= 4.44D+00 SP=-5.35D-01. - ITry= 5 IFail=1 DXMaxC= 9.33D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00326992 RMS(Int)= 0.02425836 - Iteration 2 RMS(Cart)= 0.00093547 RMS(Int)= 0.02341717 - Iteration 3 RMS(Cart)= 0.00086731 RMS(Int)= 0.02264066 - Iteration 4 RMS(Cart)= 0.00080721 RMS(Int)= 0.02192074 - Iteration 5 RMS(Cart)= 0.00075382 RMS(Int)= 0.02125072 - Iteration 6 RMS(Cart)= 0.00070609 RMS(Int)= 0.02062498 - Iteration 7 RMS(Cart)= 0.00066319 RMS(Int)= 0.02003878 - Iteration 8 RMS(Cart)= 0.00062444 RMS(Int)= 0.01948805 - Iteration 9 RMS(Cart)= 0.00058927 RMS(Int)= 0.01896929 - Iteration 10 RMS(Cart)= 0.00055723 RMS(Int)= 0.01847948 - Iteration 11 RMS(Cart)= 0.00052793 RMS(Int)= 0.01801595 - Iteration 12 RMS(Cart)= 0.00050103 RMS(Int)= 0.01757637 - Iteration 13 RMS(Cart)= 0.00047627 RMS(Int)= 0.01715868 - Iteration 14 RMS(Cart)= 0.00045340 RMS(Int)= 0.01676104 - Iteration 15 RMS(Cart)= 0.00043223 RMS(Int)= 0.01638180 - Iteration 16 RMS(Cart)= 0.00041256 RMS(Int)= 0.01601946 - Iteration 17 RMS(Cart)= 0.00039426 RMS(Int)= 0.01567267 - Iteration 18 RMS(Cart)= 0.00037718 RMS(Int)= 0.01534018 - Iteration 19 RMS(Cart)= 0.00036121 RMS(Int)= 0.01502083 - Iteration 20 RMS(Cart)= 0.00034624 RMS(Int)= 0.01471352 - Iteration 21 RMS(Cart)= 0.00033217 RMS(Int)= 0.01441722 - Iteration 22 RMS(Cart)= 0.00031891 RMS(Int)= 0.01413089 - Iteration 23 RMS(Cart)= 0.00030641 RMS(Int)= 0.01385347 - Iteration 24 RMS(Cart)= 0.00029457 RMS(Int)= 0.01358387 - Iteration 25 RMS(Cart)= 0.00028332 RMS(Int)= 0.01332081 - Iteration 26 RMS(Cart)= 0.00027261 RMS(Int)= 0.01306276 - Iteration 27 RMS(Cart)= 0.00025962 RMS(Int)= 0.01273120 - Iteration 28 RMS(Cart)= 0.00026545 RMS(Int)= 0.01248966 - Iteration 29 RMS(Cart)= 0.00024076 RMS(Int)= 0.01221624 - Iteration 30 RMS(Cart)= 0.00023734 RMS(Int)= 0.01197924 - Iteration 31 RMS(Cart)= 0.00416238 RMS(Int)= 0.00560692 - Iteration 32 RMS(Cart)= 0.00001794 RMS(Int)= 0.00559843 - Iteration 33 RMS(Cart)= 0.00001788 RMS(Int)= 0.00558997 - Iteration 34 RMS(Cart)= 0.00001782 RMS(Int)= 0.00558154 - Iteration 35 RMS(Cart)= 0.00001776 RMS(Int)= 0.00557314 - Iteration 36 RMS(Cart)= 0.00001770 RMS(Int)= 0.00556476 - Iteration 37 RMS(Cart)= 0.00001765 RMS(Int)= 0.00555641 - Iteration 38 RMS(Cart)= 0.00001759 RMS(Int)= 0.00554808 - Iteration 39 RMS(Cart)= 0.00001753 RMS(Int)= 0.00553979 - Iteration 40 RMS(Cart)= 0.00001747 RMS(Int)= 0.00553151 - Iteration 41 RMS(Cart)= 0.00001741 RMS(Int)= 0.00552327 - Iteration 42 RMS(Cart)= 0.00001735 RMS(Int)= 0.00551505 - Iteration 43 RMS(Cart)= 0.00001729 RMS(Int)= 0.00550686 - Iteration 44 RMS(Cart)= 0.00001724 RMS(Int)= 0.00549869 - Iteration 45 RMS(Cart)= 0.00001718 RMS(Int)= 0.00549055 - Iteration 46 RMS(Cart)= 0.00001712 RMS(Int)= 0.00548243 - Iteration 47 RMS(Cart)= 0.00001706 RMS(Int)= 0.00547434 - Iteration 48 RMS(Cart)= 0.00001700 RMS(Int)= 0.00546628 - Iteration 49 RMS(Cart)= 0.00001695 RMS(Int)= 0.00545823 - Iteration 50 RMS(Cart)= 0.00001689 RMS(Int)= 0.00545022 - Iteration 51 RMS(Cart)= 0.00001683 RMS(Int)= 0.00544222 - Iteration 52 RMS(Cart)= 0.00001677 RMS(Int)= 0.00543426 - Iteration 53 RMS(Cart)= 0.00001671 RMS(Int)= 0.00542631 - Iteration 54 RMS(Cart)= 0.00001666 RMS(Int)= 0.00541839 - Iteration 55 RMS(Cart)= 0.00001660 RMS(Int)= 0.00541049 - Iteration 56 RMS(Cart)= 0.00001654 RMS(Int)= 0.00540262 - Iteration 57 RMS(Cart)= 0.00001649 RMS(Int)= 0.00539476 - Iteration 58 RMS(Cart)= 0.00001643 RMS(Int)= 0.00538693 - Iteration 59 RMS(Cart)= 0.00001635 RMS(Int)= 0.00537912 - Iteration 60 RMS(Cart)= 0.00001630 RMS(Int)= 0.00537133 - Iteration 61 RMS(Cart)= 0.00001625 RMS(Int)= 0.00536356 - Iteration 62 RMS(Cart)= 0.00001619 RMS(Int)= 0.00535580 - Iteration 63 RMS(Cart)= 0.00001613 RMS(Int)= 0.00534806 - Iteration 64 RMS(Cart)= 0.00001607 RMS(Int)= 0.00534033 - Iteration 65 RMS(Cart)= 0.00001600 RMS(Int)= 0.00533261 - Iteration 66 RMS(Cart)= 0.00001594 RMS(Int)= 0.00532489 - Iteration 67 RMS(Cart)= 0.00001587 RMS(Int)= 0.00531717 - Iteration 68 RMS(Cart)= 0.00001581 RMS(Int)= 0.00530942 - Iteration 69 RMS(Cart)= 0.00001569 RMS(Int)= 0.00530166 - Iteration 70 RMS(Cart)= 0.00001564 RMS(Int)= 0.00529378 - Iteration 71 RMS(Cart)= 0.00001556 RMS(Int)= 0.00528566 - Iteration 72 RMS(Cart)= 0.00001531 RMS(Int)= 0.00527675 - Iteration 73 RMS(Cart)= 0.00001525 RMS(Int)= 0.69293682 - Iteration 74 RMS(Cart)= 0.00000165 RMS(Int)= 0.00527012 - Iteration 75 RMS(Cart)= 0.00001522 RMS(Int)= 0.00526279 - Iteration 76 RMS(Cart)= 0.00001517 RMS(Int)= 0.00525547 - Iteration 77 RMS(Cart)= 0.00001511 RMS(Int)= 0.00524815 - Iteration 78 RMS(Cart)= 0.00001504 RMS(Int)= 0.00524081 - Iteration 79 RMS(Cart)= 0.00001498 RMS(Int)= 0.00523344 - Iteration 80 RMS(Cart)= 0.00001491 RMS(Int)= 0.00522600 - Iteration 81 RMS(Cart)= 0.00001474 RMS(Int)= 0.00521845 - Iteration 82 RMS(Cart)= 0.00001469 RMS(Int)= 0.00521039 - Iteration 83 RMS(Cart)= 0.00001510 RMS(Int)= 0.00519212 - Iteration 84 RMS(Cart)= 0.00000000 RMS(Int)= 0.00519197 - ITry= 6 IFail=0 DXMaxC= 5.97D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47294 0.00039 0.00000 0.00033 0.00013 2.47307 - R2 1.83758 -0.00002 0.00000 -0.00004 0.00000 1.83758 - R3 5.10236 0.00004 0.00000 0.04812 0.01601 5.11838 - R4 2.87885 -0.00005 0.00000 0.00001 0.00001 2.87885 - R5 2.05989 0.00000 0.00000 0.00002 0.00002 2.05991 - R6 2.05832 0.00005 0.00000 0.00020 0.00009 2.05841 - R7 2.05921 0.00000 0.00000 -0.00007 0.00000 2.05921 - R8 2.05967 -0.00001 0.00000 0.00005 0.00005 2.05973 - R9 2.05971 0.00001 0.00000 -0.00005 0.00001 2.05973 - R10 2.05762 -0.00001 0.00000 0.00009 0.00005 2.05767 - A1 1.84119 0.00069 0.00000 0.00384 0.00133 1.84252 - A2 1.30089 -0.00058 0.00000 -0.00564 -0.00182 1.29907 - A3 3.14102 -0.00012 0.00000 0.00218 0.00057 3.14159 - A4 1.94451 -0.00000 0.00000 -0.00009 -0.00004 1.94447 - A5 1.93670 -0.00001 0.00000 -0.00062 -0.00021 1.93649 - A6 1.93946 -0.00002 0.00000 0.00068 0.00023 1.93969 - A7 1.88279 0.00001 0.00000 0.00028 0.00010 1.88289 - A8 1.88097 0.00003 0.00000 0.00033 0.00011 1.88109 - A9 1.87662 -0.00000 0.00000 -0.00059 -0.00019 1.87642 - A10 1.94116 0.00002 0.00000 -0.00176 -0.00058 1.94058 - A11 1.94045 0.00007 0.00000 0.00182 0.00060 1.94105 - A12 1.93445 -0.00029 0.00000 -0.00083 -0.00028 1.93417 - A13 1.88020 -0.00002 0.00000 0.00025 0.00008 1.88029 - A14 1.87972 0.00014 0.00000 -0.00136 -0.00045 1.87927 - A15 1.88537 0.00008 0.00000 0.00191 0.00064 1.88601 - A16 1.94843 0.00000 0.00000 -0.05943 -0.01976 1.92867 - D1 -2.59957 0.00010 0.00000 -0.21908 -0.10463 -2.70419 - D2 2.19725 -0.00018 0.00000 0.01519 0.00504 2.20228 - D3 -0.40240 -0.00010 0.00000 -0.20356 -0.09951 -0.50191 - D4 1.04910 0.00004 0.00000 0.01338 0.00445 1.05355 - D5 -1.04616 0.00000 0.00000 0.01303 0.00433 -1.04182 - D6 3.13974 0.00004 0.00000 0.00996 0.00331 -3.14013 - D7 -1.04916 0.00004 0.00000 0.01351 0.00449 -1.04467 - D8 3.13877 0.00000 0.00000 0.01315 0.00437 -3.14004 - D9 1.04148 0.00004 0.00000 0.01008 0.00335 1.04483 - D10 -3.13626 0.00006 0.00000 0.01421 0.00472 -3.13154 - D11 1.05167 0.00003 0.00000 0.01385 0.00460 1.05628 - D12 -1.04562 0.00006 0.00000 0.01078 0.00358 -1.04204 - D13 -1.05062 -0.00004 0.00000 -0.09893 -0.03287 -1.08349 - D14 1.07640 -0.00009 0.00000 -0.10249 -0.03405 1.04235 - D15 3.10275 -0.00000 0.00000 -0.10192 -0.03385 3.06890 - Item Value Threshold Converged? - Maximum Force 0.000686 0.000450 NO - RMS Force 0.000170 0.000300 YES - Maximum Displacement 0.059703 0.001800 NO - RMS Displacement 0.021866 0.001200 NO - Predicted change in Energy=-6.033924D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:29:20 2019, MaxMem= 671088640 cpu: 7.5 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.417265 -0.631269 -0.451148 - 2 8 0 1.473775 0.674455 -0.383583 - 3 6 0 -1.904473 0.198678 -0.353455 - 4 6 0 -1.475343 -0.331729 1.008651 - 5 1 0 -2.865308 -0.216716 -0.657542 - 6 1 0 -1.172604 -0.056156 -1.118911 - 7 1 0 -2.000491 1.284042 -0.340019 - 8 1 0 -1.369235 -1.416405 0.993424 - 9 1 0 -2.205661 -0.080380 1.777725 - 10 1 0 2.111274 -0.890288 -1.081096 - 11 1 0 -0.515819 0.090196 1.303501 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308692 0.000000 - 3 C 3.425245 3.411719 0.000000 - 4 C 3.253908 3.412920 1.523423 0.000000 - 5 H 4.307538 4.438116 1.090057 2.172885 0.000000 - 6 H 2.735705 2.842150 1.089264 2.166590 1.761786 - 7 H 3.919416 3.527607 1.089686 2.169195 1.760968 - 8 H 3.235400 3.788212 2.170036 1.089960 2.530450 - 9 H 4.289166 4.333506 2.170372 1.089961 2.526706 - 10 H 0.972406 1.827936 4.223924 4.188419 5.039788 - 11 H 2.708528 2.673219 2.164632 1.088873 3.075709 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757328 0.000000 - 8 H 2.520099 3.077169 0.000000 - 9 H 3.075434 2.527564 1.760596 0.000000 - 10 H 3.388371 4.709938 4.085876 5.240681 0.000000 - 11 H 2.514133 2.516083 1.759066 1.763392 3.680934 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 2.29D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.612961 -0.345930 0.473450 - 2 8 0 -1.655569 0.391566 -0.606809 - 3 6 0 1.635453 0.713468 0.233062 - 4 6 0 1.541823 -0.737828 -0.220579 - 5 1 0 2.498386 0.873400 0.879586 - 6 1 0 0.744154 1.006950 0.786190 - 7 1 0 1.728880 1.386237 -0.619035 - 8 1 0 1.438166 -1.410701 0.630601 - 9 1 0 2.432479 -1.036514 -0.773330 - 10 1 0 -2.435440 -0.151885 0.954540 - 11 1 0 0.677962 -0.886421 -0.866574 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7070848 2.7368290 2.5988233 - Leave Link 202 at Thu May 23 14:29:20 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.0553117582 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:29:20 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.13D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:29:20 2019, MaxMem= 671088640 cpu: 5.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:29:20 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999954 -0.009430 0.000588 0.001585 Ang= -1.10 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652815523812 - Leave Link 401 at Thu May 23 14:29:21 2019, MaxMem= 671088640 cpu: 12.7 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.711605588431 - DIIS: error= 1.56D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711605588431 IErMin= 1 ErrMin= 1.56D-03 - ErrMax= 1.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 1.32D-03 - IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.009 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=6.92D-05 MaxDP=1.58D-03 OVMax= 5.77D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.712039489078 Delta-E= -0.000433900647 Rises=F Damp=F - DIIS: error= 2.65D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712039489078 IErMin= 2 ErrMin= 2.65D-04 - ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-05 BMatP= 1.32D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 - Coeff-Com: -0.141D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.140D+00 0.114D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.97D-05 MaxDP=5.23D-04 DE=-4.34D-04 OVMax= 2.42D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712064971410 Delta-E= -0.000025482332 Rises=F Damp=F - DIIS: error= 7.52D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712064971410 IErMin= 3 ErrMin= 7.52D-05 - ErrMax= 7.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 3.89D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.652D-02-0.165D+00 0.116D+01 - Coeff: 0.652D-02-0.165D+00 0.116D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.47D-06 MaxDP=1.36D-04 DE=-2.55D-05 OVMax= 1.03D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -230.712082714092 Delta-E= -0.000017742683 Rises=F Damp=F - DIIS: error= 5.45D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712082714092 IErMin= 1 ErrMin= 5.45D-05 - ErrMax= 5.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 2.37D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.47D-06 MaxDP=1.36D-04 DE=-1.77D-05 OVMax= 4.40D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.712082819688 Delta-E= -0.000000105596 Rises=F Damp=F - DIIS: error= 6.99D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712082819688 IErMin= 1 ErrMin= 5.45D-05 - ErrMax= 6.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-06 BMatP= 2.37D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.528D+00 0.472D+00 - Coeff: 0.528D+00 0.472D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.87D-06 MaxDP=9.33D-05 DE=-1.06D-07 OVMax= 2.82D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712083255556 Delta-E= -0.000000435868 Rises=F Damp=F - DIIS: error= 1.82D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712083255556 IErMin= 3 ErrMin= 1.82D-05 - ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 2.37D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.311D-01 0.161D+00 0.870D+00 - Coeff: -0.311D-01 0.161D+00 0.870D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.80D-07 MaxDP=3.55D-05 DE=-4.36D-07 OVMax= 1.58D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712083306215 Delta-E= -0.000000050659 Rises=F Damp=F - DIIS: error= 8.09D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712083306215 IErMin= 4 ErrMin= 8.09D-06 - ErrMax= 8.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 1.72D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.541D-01 0.104D-01 0.299D+00 0.745D+00 - Coeff: -0.541D-01 0.104D-01 0.299D+00 0.745D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.15D-07 MaxDP=1.28D-05 DE=-5.07D-08 OVMax= 7.61D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712083316456 Delta-E= -0.000000010240 Rises=F Damp=F - DIIS: error= 4.59D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712083316456 IErMin= 5 ErrMin= 4.59D-06 - ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-09 BMatP= 2.31D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.134D-01-0.561D-01-0.301D+00-0.793D-01 0.142D+01 - Coeff: 0.134D-01-0.561D-01-0.301D+00-0.793D-01 0.142D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.20D-07 MaxDP=1.40D-05 DE=-1.02D-08 OVMax= 9.44D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712083320648 Delta-E= -0.000000004193 Rises=F Damp=F - DIIS: error= 5.67D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712083320648 IErMin= 6 ErrMin= 5.67D-07 - ErrMax= 5.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 3.55D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.426D-02-0.652D-02-0.487D-01-0.413D-01 0.137D+00 0.956D+00 - Coeff: 0.426D-02-0.652D-02-0.487D-01-0.413D-01 0.137D+00 0.956D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.13D-08 MaxDP=2.07D-06 DE=-4.19D-09 OVMax= 1.10D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712083320724 Delta-E= -0.000000000076 Rises=F Damp=F - DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712083320724 IErMin= 7 ErrMin= 1.40D-07 - ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 1.05D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.602D-03 0.432D-02 0.217D-01 0.153D-02-0.116D+00 0.160D+00 - Coeff-Com: 0.929D+00 - Coeff: -0.602D-03 0.432D-02 0.217D-01 0.153D-02-0.116D+00 0.160D+00 - Coeff: 0.929D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.30D-08 MaxDP=4.85D-07 DE=-7.58D-11 OVMax= 1.95D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712083320729 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 7.07D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712083320729 IErMin= 8 ErrMin= 7.07D-08 - ErrMax= 7.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-12 BMatP= 1.23D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.494D-03 0.173D-02 0.105D-01 0.311D-02-0.442D-01-0.280D-01 - Coeff-Com: 0.286D+00 0.772D+00 - Coeff: -0.494D-03 0.173D-02 0.105D-01 0.311D-02-0.442D-01-0.280D-01 - Coeff: 0.286D+00 0.772D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.96D-09 MaxDP=1.14D-07 DE=-4.77D-12 OVMax= 5.90D-07 - - SCF Done: E(UM062X) = -230.712083321 A.U. after 11 cycles - NFock= 11 Conv=0.40D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - = 0.000000000000E+00 - KE= 2.294981997514D+02 PE=-7.852419126594D+02 EE= 2.029763178291D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:29:50 2019, MaxMem= 671088640 cpu: 415.4 elap: 29.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.96D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709440 working-precision words and 3276 shell-pairs - IPart= 0 NShTot= 3276 NBatch= 60 AvBLen= 54.6 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461273 working-precision words and 3390 shell-pairs - PRISM was handed 33461273 working-precision words and 3390 shell-pairs - PRISM was handed 33461273 working-precision words and 3390 shell-pairs - PRISM was handed 33461273 working-precision words and 3390 shell-pairs - PRISM was handed 33461273 working-precision words and 3390 shell-pairs - PRISM was handed 33461273 working-precision words and 3390 shell-pairs - PRISM was handed 33461273 working-precision words and 3390 shell-pairs - PRISM was handed 33461273 working-precision words and 3390 shell-pairs - PRISM was handed 33461273 working-precision words and 3390 shell-pairs - PRISM was handed 33461273 working-precision words and 3390 shell-pairs - PRISM was handed 33461273 working-precision words and 3390 shell-pairs - PRISM was handed 33461273 working-precision words and 3390 shell-pairs - PRISM was handed 33461273 working-precision words and 3390 shell-pairs - PRISM was handed 33461273 working-precision words and 3390 shell-pairs - PRISM was handed 33461273 working-precision words and 3390 shell-pairs - PRISM was handed 33461273 working-precision words and 3390 shell-pairs - PRISM was handed 33461273 working-precision words and 3390 shell-pairs - PRISM was handed 33461273 working-precision words and 3390 shell-pairs - PRISM was handed 33461273 working-precision words and 3390 shell-pairs - PRISM was handed 33461273 working-precision words and 3390 shell-pairs - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 0 NShTot= 209 NBatch= 61 AvBLen= 3.4 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 13 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 4 NShTot= 182 NBatch= 38 AvBLen= 4.8 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 10 NShTot= 163 NBatch= 26 AvBLen= 6.3 - IPart= 5 NShTot= 177 NBatch= 35 AvBLen= 5.1 - IPart= 6 NShTot= 173 NBatch= 31 AvBLen= 5.6 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 11 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 14 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 1 NShTot= 202 NBatch= 57 AvBLen= 3.5 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475222 working-precision words and 3151 shell-pairs - PRISM was handed 33475222 working-precision words and 3151 shell-pairs - PRISM was handed 33475222 working-precision words and 3151 shell-pairs - PRISM was handed 33475222 working-precision words and 3151 shell-pairs - PRISM was handed 33475222 working-precision words and 3151 shell-pairs - PRISM was handed 33475222 working-precision words and 3151 shell-pairs - PRISM was handed 33475222 working-precision words and 3151 shell-pairs - PRISM was handed 33475222 working-precision words and 3151 shell-pairs - PRISM was handed 33475222 working-precision words and 3151 shell-pairs - PRISM was handed 33475222 working-precision words and 3151 shell-pairs - PRISM was handed 33475222 working-precision words and 3151 shell-pairs - PRISM was handed 33475222 working-precision words and 3151 shell-pairs - PRISM was handed 33475222 working-precision words and 3151 shell-pairs - PRISM was handed 33475222 working-precision words and 3151 shell-pairs - PRISM was handed 33475222 working-precision words and 3151 shell-pairs - PRISM was handed 33475222 working-precision words and 3151 shell-pairs - PRISM was handed 33475222 working-precision words and 3151 shell-pairs - PRISM was handed 33475222 working-precision words and 3151 shell-pairs - PRISM was handed 33475222 working-precision words and 3151 shell-pairs - PRISM was handed 33475222 working-precision words and 3151 shell-pairs - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 0 NShTot= 2101 NBatch= 191 AvBLen= 11.0 - IPart= 13 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 5 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 3 NShTot= 1914 NBatch= 174 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 6 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 4 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 14 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 2 NShTot= 2013 NBatch= 183 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -6.907181825079D-01 Y= -6.550157027634D-02 Z= 6.263624353353D-01 - I= 1 X= -7.570263413769D-02 Y= -6.525203952519D+00 Z= 6.948183957276D+00 - I= 2 X= -3.362931438997D+00 Y= 6.291386013931D+00 Z= -9.465341944363D+00 - I= 3 X= 2.706597617533D+00 Y= 2.261017585735D+00 Z= 8.236990229952D-01 - I= 4 X= 2.584675963479D+00 Y= -2.333318824153D+00 Z= -7.353648967439D-01 - I= 5 X= 2.375422441959D+00 Y= 7.501405384962D-01 Z= 1.701126328995D+00 - I= 6 X= -1.808995688150D+00 Y= 1.272444662822D+00 Z= 1.628887645782D+00 - I= 7 X= 4.768173259620D-01 Y= 2.079712401145D+00 Z= -2.043398946567D+00 - I= 8 X= -2.553927180916D-02 Y= -2.096103816742D+00 Z= 2.043445329450D+00 - I= 9 X= 2.401969470865D+00 Y= -1.100334714732D+00 Z= -1.496087035887D+00 - I= 10 X= -3.481138583807D+00 Y= 3.224799756565D-01 Z= 2.469858471879D+00 - I= 11 X= -1.791175202897D+00 Y= -9.222198696411D-01 Z= -1.875007932817D+00 - Leave Link 701 at Thu May 23 14:29:50 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:29:51 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731980 working-precision words and 3280 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5380840 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471282 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471282 working-precision words and 3280 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471282 working-precision words and 3280 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471282 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471282 working-precision words and 3280 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471282 working-precision words and 3280 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471282 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471282 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471282 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471282 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471282 working-precision words and 3280 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471282 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471282 working-precision words and 3280 shell-pairs - PrismC was handed 33471282 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471282 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471282 working-precision words and 3280 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471282 working-precision words and 3280 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471282 working-precision words and 3280 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471282 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471282 working-precision words and 3280 shell-pairs - IPart= 12 NShTot= 209702 NShNF= 209702 NShFF= 0 MinMC= 7 - NShCPU= 209702 NBCPU= 4442 AvBCPU= 47.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 203224 NShNF= 203224 NShFF= 0 MinMC= 7 - NShCPU= 203224 NBCPU= 4977 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 313679 NShNF= 313679 NShFF= 0 MinMC= 7 - NShCPU= 313679 NBCPU= 7447 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 195174 NShNF= 195174 NShFF= 0 MinMC= 7 - NShCPU= 195174 NBCPU= 5061 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 200492 NShNF= 200492 NShFF= 0 MinMC= 7 - NShCPU= 200492 NBCPU= 4874 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 240964 NShNF= 240964 NShFF= 0 MinMC= 7 - NShCPU= 240964 NBCPU= 5066 AvBCPU= 47.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 186663 NShNF= 186663 NShFF= 0 MinMC= 7 - NShCPU= 186663 NBCPU= 4116 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 205624 NShNF= 205624 NShFF= 0 MinMC= 7 - NShCPU= 205624 NBCPU= 5019 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 206339 NShNF= 206339 NShFF= 0 MinMC= 7 - NShCPU= 206339 NBCPU= 4914 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 175464 NShNF= 175464 NShFF= 0 MinMC= 7 - NShCPU= 175464 NBCPU= 4677 AvBCPU= 37.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 219192 NShNF= 219192 NShFF= 0 MinMC= 7 - NShCPU= 219192 NBCPU= 5069 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 235050 NShNF= 235050 NShFF= 0 MinMC= 7 - NShCPU= 235050 NBCPU= 4881 AvBCPU= 48.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 195817 NShNF= 195817 NShFF= 0 MinMC= 7 - NShCPU= 195817 NBCPU= 4382 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 182480 NShNF= 182480 NShFF= 0 MinMC= 7 - NShCPU= 182480 NBCPU= 4846 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 303299 NShNF= 303299 NShFF= 0 MinMC= 7 - NShCPU= 303299 NBCPU= 7085 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 193564 NShNF= 193564 NShFF= 0 MinMC= 7 - NShCPU= 193564 NBCPU= 4778 AvBCPU= 40.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 199383 NShNF= 199383 NShFF= 0 MinMC= 7 - NShCPU= 199383 NBCPU= 4714 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 213162 NShNF= 213162 NShFF= 0 MinMC= 7 - NShCPU= 213162 NBCPU= 4896 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 234764 NShNF= 234764 NShFF= 0 MinMC= 7 - NShCPU= 234764 NBCPU= 5422 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 197956 NShNF= 197956 NShFF= 0 MinMC= 7 - NShCPU= 197956 NBCPU= 4779 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5791745 LenVP= 33471283 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 12 10630 of 12488 points in 14 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 8290 of 8892 points in 9 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 9706 of 9932 points in 8 batches and 41 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 12307 of 14062 points in 13 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11273 of 12432 points in 12 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9037 of 9658 points in 9 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 8723 of 9524 points in 11 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 12951 of 14706 points in 13 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 18516 of 21668 points in 19 batches and 93 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 9699 of 10676 points in 11 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 18477 of 20052 points in 19 batches and 92 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11732 of 12304 points in 9 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11435 of 13324 points in 13 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9448 of 10072 points in 11 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 8922 of 9468 points in 9 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10834 of 11666 points in 10 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10593 of 11426 points in 9 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10544 of 10978 points in 9 batches and 41 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11140 of 12362 points in 12 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10798 of 11364 points in 9 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -6.907181825079D-01 Y= -6.550157027634D-02 Z= 6.263624353353D-01 - I= 1 X= 4.438619880559D-04 Y= -1.084378830205D-04 Z= -1.331532512099D-04 - I= 2 X= -3.419662595872D-04 Y= -6.941434921703D-05 Z= 2.561300957762D-04 - I= 3 X= 1.170432138586D-05 Y= 1.204591615922D-05 Z= 9.143867485406D-05 - I= 4 X= -4.966686685259D-05 Y= 1.116337169593D-04 Z= -1.074710444857D-04 - I= 5 X= -5.473280875190D-06 Y= -9.527344468352D-06 Z= 2.411147221371D-05 - I= 6 X= 9.484171866303D-06 Y= 9.657567551447D-06 Z= -3.959410803200D-05 - I= 7 X= 4.526381164899D-05 Y= 2.672940708326D-06 Z= 6.040999804391D-06 - I= 8 X= 2.010318629900D-05 Y= -4.109853709711D-05 Z= 7.302693527667D-06 - I= 9 X= -6.151819649247D-06 Y= -9.476840359568D-06 Z= -1.775934701520D-05 - I= 10 X= -9.369733210063D-05 Y= 2.044156199570D-04 Z= -1.868067968229D-04 - I= 11 X= -3.346192019271D-05 Y= -1.024708071267D-04 Z= 9.976061146721D-05 - Leave Link 703 at Thu May 23 14:29:55 2019, MaxMem= 671088640 cpu: 89.4 elap: 4.5 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-6.90718183D-01-6.55015703D-02 6.26362435D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000443862 -0.000108438 -0.000133153 - 2 8 -0.000341966 -0.000069414 0.000256130 - 3 6 0.000011704 0.000012046 0.000091439 - 4 6 -0.000049667 0.000111634 -0.000107471 - 5 1 -0.000005473 -0.000009527 0.000024111 - 6 1 0.000009484 0.000009658 -0.000039594 - 7 1 0.000045264 0.000002673 0.000006041 - 8 1 0.000020103 -0.000041099 0.000007303 - 9 1 -0.000006152 -0.000009477 -0.000017759 - 10 1 -0.000093697 0.000204416 -0.000186807 - 11 1 -0.000033462 -0.000102471 0.000099761 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000443862 RMS 0.000130634 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000391868 -0.000037549 -0.000267453 - 2 8 -0.000308831 0.000243994 0.000180145 - 3 6 0.000026684 0.000064918 0.000060965 - 4 6 -0.000042554 -0.000153473 0.000033381 - 5 1 -0.000003675 0.000024878 0.000008348 - 6 1 0.000005388 -0.000037182 -0.000018421 - 7 1 0.000045347 0.000003264 -0.000005044 - 8 1 0.000012832 0.000031008 -0.000031943 - 9 1 -0.000010296 -0.000008246 -0.000016402 - 10 1 -0.000079170 -0.000273143 0.000067725 - 11 1 -0.000037594 0.000141532 -0.000011299 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000391868 RMS 0.000130634 - Final forces over variables, Energy=-2.30712083D+02: - 3.93995706D-04-2.18319000D-05 3.70625469D-05-5.13743007D-05 - 2.55532357D-06 4.65431219D-05 3.15913142D-06-1.08075628D-05 - 6.93630186D-06-1.02919136D-05 6.85550000D-04-5.79265172D-04 - -1.24096242D-04-3.80991798D-06-8.24648727D-06-1.83398958D-05 - 6.91657211D-06 3.01249762D-05-4.97633035D-06 2.29459642D-05 - 7.09861153D-05-2.87435387D-04-2.23758843D-05 1.42438326D-04 - 8.46974160D-05 4.26896054D-06 9.95147714D-05-1.81176572D-04 - -9.96011027D-05 3.75005663D-05 2.64824012D-06 4.09150038D-05 - 3.68803357D-05 2.02800955D-06 4.02947733D-05 6.07042004D-05 - 2.58518742D-05 6.41186379D-05-3.86455054D-05-9.42891773D-05 - -3.00584474D-06 - Leave Link 716 at Thu May 23 14:29:55 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000457449 RMS 0.000115444 - Search for a saddle point. - Step number 63 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 54 55 56 61 62 - 63 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00025 -0.00003 0.00174 0.00213 0.00544 - Eigenvalues --- 0.01432 0.02436 0.03696 0.04519 0.04557 - Eigenvalues --- 0.04680 0.09055 0.11521 0.11916 0.13091 - Eigenvalues --- 0.14023 0.16179 0.17343 0.29849 0.33726 - Eigenvalues --- 0.33923 0.34301 0.34903 0.35158 0.36642 - Eigenvalues --- 0.48735 0.52896 - Eigenvectors required to have negative eigenvalues: - D14 D15 D13 D3 D2 - 1 0.48228 0.47996 0.47535 -0.35990 -0.34122 - A16 R3 D1 D12 D6 - 1 0.25094 0.02716 -0.02322 0.01554 0.01322 - Eigenvalue 2 is -3.29D-05 should be greater than 0.000000 Eigenvector: - D1 D3 D14 D13 D15 - 1 0.74580 0.60577 0.12818 0.12681 0.12602 - A16 D2 R3 A3 A2 - 1 0.11432 -0.07897 -0.06555 -0.03414 0.02731 - RFO step: Lambda0=3.444183458D-06 Lambda=-3.66388781D-05. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.618 - Iteration 1 RMS(Cart)= 0.00693492 RMS(Int)= 0.20736567 - Iteration 2 RMS(Cart)= 0.02412088 RMS(Int)= 0.16268290 - Iteration 3 RMS(Cart)= 0.00483302 RMS(Int)= 0.12954090 - Iteration 4 RMS(Cart)= 0.00451501 RMS(Int)= 0.09436733 - New curvilinear step failed: FormB failed. - ITry= 1 IFail=2 DXMaxC= 1.20D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00665466 RMS(Int)= 0.18270476 - Iteration 2 RMS(Cart)= 0.02207571 RMS(Int)= 0.13883468 - Iteration 3 RMS(Cart)= 0.00440275 RMS(Int)= 0.10402334 - Iteration 4 RMS(Cart)= 0.00484377 RMS(Int)= 0.07544994 - Iteration 5 RMS(Cart)= 0.00326980 RMS(Int)= 0.05856559 - Iteration 6 RMS(Cart)= 0.00333123 RMS(Int)= 0.05593834 - Iteration 7 RMS(Cart)= 0.00302846 RMS(Int)= 0.05475435 - Iteration 8 RMS(Cart)= 0.01059769 RMS(Int)= 0.05836950 - Iteration 9 RMS(Cart)= 0.12531543 RMS(Int)= 0.02492427 - Iteration 10 RMS(Cart)= 0.02175769 RMS(Int)= 0.02432102 - SLEqS3 Cycle: 29 Max:0.813163E-01 RMS: 23529.3 Conv:0.746091E-01 - Iteration 11 RMS(Cart)= 0.00452091 RMS(Int)= 0.02355684 - Iteration 12 RMS(Cart)= 0.00657195 RMS(Int)= 0.02294746 - Iteration 13 RMS(Cart)= 0.00077647 RMS(Int)= 0.02274041 - SLEqS3 Cycle: 96 Max:0.136956E-02 RMS: 320.957 Conv:0.102031E-02 - Iteration 14 RMS(Cart)= 0.00015298 RMS(Int)= 0.68812474 - SLEqS3 Cycle: 331 Max:0.335378E-02 RMS:0.699276E-03 Conv:0.167152E-06 - SLEqS3 Cycle: 331 Max:0.362601E-02 RMS:0.124816E-02 Conv:0.167152E-06 - Iteration 15 RMS(Cart)= 0.00019090 RMS(Int)= 0.68807713 - SLEqS3 Cycle: 331 Max:0.298521E-02 RMS:0.788909E-03 Conv:0.166761E-06 - SLEqS3 Cycle: 331 Max:0.317513E-01 RMS:0.987190E-02 Conv:0.166761E-06 - New curvilinear step failed, DQL= 4.34D+00 SP=-4.63D-01. - ITry= 2 IFail=1 DXMaxC= 4.29D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00632897 RMS(Int)= 0.15808203 - Iteration 2 RMS(Cart)= 0.02015591 RMS(Int)= 0.11536509 - Iteration 3 RMS(Cart)= 0.00399613 RMS(Int)= 0.08047806 - Iteration 4 RMS(Cart)= 0.00416469 RMS(Int)= 0.05605599 - Iteration 5 RMS(Cart)= 0.00956281 RMS(Int)= 0.04982866 - Iteration 6 RMS(Cart)= 0.00219750 RMS(Int)= 0.04906539 - SLEqS3 Cycle: 30 Max:0.778904E-01 RMS: 4275.75 Conv:0.136006E-01 - Iteration 7 RMS(Cart)= 0.11081875 RMS(Int)= 0.02228369 - Iteration 8 RMS(Cart)= 0.01563113 RMS(Int)= 0.02037421 - SLEqS3 Cycle: 24 Max:0.697697E-01 RMS: 14427.5 Conv:0.463152E-01 - Iteration 9 RMS(Cart)= 0.03267791 RMS(Int)= 0.02002823 - New curvilinear step failed, DQL= 4.37D+00 SP=-5.91D-03. - ITry= 3 IFail=1 DXMaxC= 4.42D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00592702 RMS(Int)= 0.13352156 - Iteration 2 RMS(Cart)= 0.01752712 RMS(Int)= 0.09226842 - Iteration 3 RMS(Cart)= 0.00391609 RMS(Int)= 0.06221357 - Iteration 4 RMS(Cart)= 0.00350250 RMS(Int)= 0.04577106 - Iteration 5 RMS(Cart)= 0.00649601 RMS(Int)= 0.04342634 - Iteration 6 RMS(Cart)= 0.00102068 RMS(Int)= 0.04302939 - Iteration 7 RMS(Cart)= 0.00168237 RMS(Int)= 0.04302195 - Iteration 8 RMS(Cart)= 0.01134030 RMS(Int)= 0.04086622 - Iteration 9 RMS(Cart)= 0.08882590 RMS(Int)= 0.01888019 - SLEqS3 Cycle: 15 Max:0.672631E-01 RMS: 18708.6 Conv:0.594591E-01 - Iteration 10 RMS(Cart)= 0.01978324 RMS(Int)= 0.01809486 - SLEqS3 Cycle: 331 Max:0.744896E-01 RMS:0.240100E-01 Conv:0.537914E-01 - SLEqS3 Cycle: 30 Max:0.671004E-01 RMS: 16852.3 Conv:0.537914E-01 - Iteration 11 RMS(Cart)= 0.01245515 RMS(Int)= 0.01718841 - SLEqS3 Cycle: 15 Max:0.673379E-01 RMS: 909.927 Conv:0.291268E-02 - Iteration 12 RMS(Cart)= 0.00425877 RMS(Int)= 0.01700586 - Iteration 13 RMS(Cart)= 0.00334432 RMS(Int)= 0.01688555 - Iteration 14 RMS(Cart)= 0.00344229 RMS(Int)= 0.01681851 - Iteration 15 RMS(Cart)= 0.00223007 RMS(Int)= 0.01674936 - Iteration 16 RMS(Cart)= 0.00358948 RMS(Int)= 0.01671675 - SLEqS3 Cycle: 15 Max:0.661417E-01 RMS: 8012.61 Conv:0.258174E-01 - Iteration 17 RMS(Cart)= 0.00192813 RMS(Int)= 0.01670168 - Iteration 18 RMS(Cart)= 0.00348723 RMS(Int)= 0.01666428 - Iteration 19 RMS(Cart)= 0.00180199 RMS(Int)= 0.01664327 - SLEqS3 Cycle: 15 Max:0.661103E-01 RMS: 9852.22 Conv:0.318133E-01 - Iteration 20 RMS(Cart)= 0.00182072 RMS(Int)= 0.01662823 - SLEqS3 Cycle: 15 Max:0.674705E-01 RMS: 20098.8 Conv:0.649189E-01 - Iteration 21 RMS(Cart)= 0.00112960 RMS(Int)= 0.01664528 - Iteration 22 RMS(Cart)= 0.00306057 RMS(Int)= 0.01663615 - Iteration 23 RMS(Cart)= 0.00167469 RMS(Int)= 0.01662238 - New curvilinear step failed, DQL= 4.43D+00 SP=-1.50D-01. - ITry= 4 IFail=1 DXMaxC= 3.86D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00553525 RMS(Int)= 0.10900901 - Iteration 2 RMS(Cart)= 0.01459001 RMS(Int)= 0.06949814 - Iteration 3 RMS(Cart)= 0.00370271 RMS(Int)= 0.04372409 - Iteration 4 RMS(Cart)= 0.00490554 RMS(Int)= 0.03836503 - Iteration 5 RMS(Cart)= 0.00238316 RMS(Int)= 0.03740161 - Iteration 6 RMS(Cart)= 0.08817946 RMS(Int)= 0.01827022 - Iteration 7 RMS(Cart)= 0.02141539 RMS(Int)= 0.01689572 - SLEqS3 Cycle: 331 Max:0.763948E-02 RMS:0.198703E-02 Conv:0.594208E-03 - SLEqS3 Cycle: 30 Max:0.595484E-01 RMS: 184.512 Conv:0.594208E-03 - Iteration 8 RMS(Cart)= 0.02013346 RMS(Int)= 0.01504929 - SLEqS3 Cycle: 82 Max:0.110122E-01 RMS: 2935.41 Conv:0.933208E-02 - New curvilinear step failed, DQL= 4.44D+00 SP=-1.76D-02. - ITry= 5 IFail=1 DXMaxC= 2.98D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00515636 RMS(Int)= 0.08458582 - Iteration 2 RMS(Cart)= 0.01342904 RMS(Int)= 0.04794140 - Iteration 3 RMS(Cart)= 0.00289941 RMS(Int)= 0.03315312 - Iteration 4 RMS(Cart)= 0.00284444 RMS(Int)= 0.03204395 - SLEqS3 Cycle: 45 Max:0.521718E-01 RMS: 5596.83 Conv:0.187087E-01 - Iteration 5 RMS(Cart)= 0.07058837 RMS(Int)= 0.01367133 - Iteration 6 RMS(Cart)= 0.00966081 RMS(Int)= 0.01263055 - SLEqS3 Cycle: 331 Max:0.126920E-01 RMS:0.337554E-02 Conv:0.202779E-02 - SLEqS3 Cycle: 30 Max:0.508295E-01 RMS: 610.109 Conv:0.202779E-02 - Iteration 7 RMS(Cart)= 0.00533417 RMS(Int)= 0.01236713 - SLEqS3 Cycle: 15 Max:0.496179E-01 RMS: 2397.36 Conv:0.795001E-02 - Iteration 8 RMS(Cart)= 0.00350058 RMS(Int)= 0.01221734 - SLEqS3 Cycle: 15 Max:0.502812E-01 RMS: 4642.20 Conv:0.153688E-01 - Iteration 9 RMS(Cart)= 0.00217338 RMS(Int)= 0.01212946 - SLEqS3 Cycle: 15 Max:0.495527E-01 RMS: 2155.06 Conv:0.713096E-02 - Iteration 10 RMS(Cart)= 0.00239773 RMS(Int)= 0.01205781 - SLEqS3 Cycle: 15 Max:0.516539E-01 RMS: 254.746 Conv:0.841909E-03 - Iteration 11 RMS(Cart)= 0.00160011 RMS(Int)= 0.01201649 - New curvilinear step failed, DQL= 4.44D+00 SP=-1.08D-02. - ITry= 6 IFail=1 DXMaxC= 2.66D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00479382 RMS(Int)= 0.06036028 - Iteration 2 RMS(Cart)= 0.01034972 RMS(Int)= 0.02959997 - Iteration 3 RMS(Cart)= 0.00267000 RMS(Int)= 0.02635589 - SLEqS3 Cycle: 30 Max:0.449812E-01 RMS: 4955.32 Conv:0.169133E-01 - Iteration 4 RMS(Cart)= 0.06756612 RMS(Int)= 0.01067551 - Iteration 5 RMS(Cart)= 0.00665222 RMS(Int)= 0.01009501 - Iteration 6 RMS(Cart)= 0.00000533 RMS(Int)= 0.69102245 - SLEqS3 Cycle: 331 Max:0.157060E-01 RMS:0.419119E-02 Conv:0.357064E-06 - SLEqS3 Cycle: 331 Max:0.270195E-01 RMS:0.908380E-02 Conv:0.357064E-06 - Iteration 7 RMS(Cart)= 0.04353062 RMS(Int)= 0.67849199 - SLEqS3 Cycle: 331 Max:0.210125E-03 RMS:0.576950E-04 Conv:0.786001E-07 - Iteration 8 RMS(Cart)= 0.00000994 RMS(Int)= 0.67848882 - Iteration 9 RMS(Cart)= 0.00000993 RMS(Int)= 0.67848565 - Iteration 10 RMS(Cart)= 0.00000992 RMS(Int)= 0.67848248 - Iteration 11 RMS(Cart)= 0.00000991 RMS(Int)= 0.67847932 - Iteration 12 RMS(Cart)= 0.00000990 RMS(Int)= 0.67847616 - Iteration 13 RMS(Cart)= 0.00000989 RMS(Int)= 0.67847300 - Iteration 14 RMS(Cart)= 0.00000988 RMS(Int)= 0.67846985 - Iteration 15 RMS(Cart)= 0.00000986 RMS(Int)= 0.67846670 - Iteration 16 RMS(Cart)= 0.00000985 RMS(Int)= 0.67846355 - Iteration 17 RMS(Cart)= 0.00000984 RMS(Int)= 0.67846041 - Iteration 18 RMS(Cart)= 0.00000983 RMS(Int)= 0.67845727 - Iteration 19 RMS(Cart)= 0.00000982 RMS(Int)= 0.67845413 - Iteration 20 RMS(Cart)= 0.00000981 RMS(Int)= 0.67845100 - Iteration 21 RMS(Cart)= 0.00000980 RMS(Int)= 0.67844787 - Iteration 22 RMS(Cart)= 0.00000979 RMS(Int)= 0.67844474 - Iteration 23 RMS(Cart)= 0.00000978 RMS(Int)= 0.67844162 - Iteration 24 RMS(Cart)= 0.00000977 RMS(Int)= 0.67843850 - Iteration 25 RMS(Cart)= 0.00000976 RMS(Int)= 0.67843538 - Iteration 26 RMS(Cart)= 0.00000975 RMS(Int)= 0.67843227 - Iteration 27 RMS(Cart)= 0.00000974 RMS(Int)= 0.67842916 - Iteration 28 RMS(Cart)= 0.00000973 RMS(Int)= 0.67842605 - Iteration 29 RMS(Cart)= 0.00000972 RMS(Int)= 0.67842295 - Iteration 30 RMS(Cart)= 0.00000971 RMS(Int)= 0.67841985 - Iteration 31 RMS(Cart)= 0.00000970 RMS(Int)= 0.67841676 - Iteration 32 RMS(Cart)= 0.00000968 RMS(Int)= 0.67841366 - Iteration 33 RMS(Cart)= 0.00000967 RMS(Int)= 0.67841057 - Iteration 34 RMS(Cart)= 0.00000966 RMS(Int)= 0.67840749 - Iteration 35 RMS(Cart)= 0.00000965 RMS(Int)= 0.67840440 - Iteration 36 RMS(Cart)= 0.00000964 RMS(Int)= 0.67840132 - Iteration 37 RMS(Cart)= 0.00000963 RMS(Int)= 0.67839825 - Iteration 38 RMS(Cart)= 0.00000962 RMS(Int)= 0.67839517 - Iteration 39 RMS(Cart)= 0.00000961 RMS(Int)= 0.67839210 - Iteration 40 RMS(Cart)= 0.00000960 RMS(Int)= 0.67838904 - Iteration 41 RMS(Cart)= 0.00000959 RMS(Int)= 0.67838597 - Iteration 42 RMS(Cart)= 0.00000958 RMS(Int)= 0.67838291 - Iteration 43 RMS(Cart)= 0.00000957 RMS(Int)= 0.67837986 - Iteration 44 RMS(Cart)= 0.00000956 RMS(Int)= 0.67837680 - Iteration 45 RMS(Cart)= 0.00000955 RMS(Int)= 0.67837375 - Iteration 46 RMS(Cart)= 0.00000954 RMS(Int)= 0.67837071 - Iteration 47 RMS(Cart)= 0.00000953 RMS(Int)= 0.67836766 - Iteration 48 RMS(Cart)= 0.00000952 RMS(Int)= 0.67836462 - Iteration 49 RMS(Cart)= 0.00000951 RMS(Int)= 0.67836159 - Iteration 50 RMS(Cart)= 0.00000950 RMS(Int)= 0.67835855 - Iteration 51 RMS(Cart)= 0.00000949 RMS(Int)= 0.67835552 - Iteration 52 RMS(Cart)= 0.00000948 RMS(Int)= 0.67835249 - Iteration 53 RMS(Cart)= 0.00000947 RMS(Int)= 0.67834947 - Iteration 54 RMS(Cart)= 0.00000946 RMS(Int)= 0.67834645 - Iteration 55 RMS(Cart)= 0.00000945 RMS(Int)= 0.67834343 - Iteration 56 RMS(Cart)= 0.00000944 RMS(Int)= 0.67834041 - Iteration 57 RMS(Cart)= 0.00000943 RMS(Int)= 0.67833740 - Iteration 58 RMS(Cart)= 0.00000942 RMS(Int)= 0.67833439 - Iteration 59 RMS(Cart)= 0.00000941 RMS(Int)= 0.67833139 - Iteration 60 RMS(Cart)= 0.00000940 RMS(Int)= 0.67832838 - Iteration 61 RMS(Cart)= 0.00000939 RMS(Int)= 0.67832538 - Iteration 62 RMS(Cart)= 0.00000938 RMS(Int)= 0.67832239 - Iteration 63 RMS(Cart)= 0.00000937 RMS(Int)= 0.67831940 - Iteration 64 RMS(Cart)= 0.00000936 RMS(Int)= 0.67831641 - Iteration 65 RMS(Cart)= 0.00000935 RMS(Int)= 0.67831342 - Iteration 66 RMS(Cart)= 0.00000934 RMS(Int)= 0.67831044 - Iteration 67 RMS(Cart)= 0.00000933 RMS(Int)= 0.67830745 - Iteration 68 RMS(Cart)= 0.00000932 RMS(Int)= 0.67830448 - Iteration 69 RMS(Cart)= 0.00000931 RMS(Int)= 0.67830150 - Iteration 70 RMS(Cart)= 0.00000930 RMS(Int)= 0.67829853 - Iteration 71 RMS(Cart)= 0.00000929 RMS(Int)= 0.67829556 - Iteration 72 RMS(Cart)= 0.00000928 RMS(Int)= 0.67829260 - Iteration 73 RMS(Cart)= 0.00000927 RMS(Int)= 0.67828964 - Iteration 74 RMS(Cart)= 0.00000926 RMS(Int)= 0.67828668 - Iteration 75 RMS(Cart)= 0.00000925 RMS(Int)= 0.67828372 - Iteration 76 RMS(Cart)= 0.00000924 RMS(Int)= 0.67828077 - Iteration 77 RMS(Cart)= 0.00000923 RMS(Int)= 0.67827782 - Iteration 78 RMS(Cart)= 0.00000922 RMS(Int)= 0.67827487 - Iteration 79 RMS(Cart)= 0.00000921 RMS(Int)= 0.67827193 - Iteration 80 RMS(Cart)= 0.00000920 RMS(Int)= 0.67826899 - Iteration 81 RMS(Cart)= 0.00000920 RMS(Int)= 0.67826605 - Iteration 82 RMS(Cart)= 0.00000919 RMS(Int)= 0.67826312 - Iteration 83 RMS(Cart)= 0.00000918 RMS(Int)= 0.67826019 - Iteration 84 RMS(Cart)= 0.00000917 RMS(Int)= 0.67825726 - Iteration 85 RMS(Cart)= 0.00000916 RMS(Int)= 0.67825433 - Iteration 86 RMS(Cart)= 0.00000915 RMS(Int)= 0.67825141 - Iteration 87 RMS(Cart)= 0.00000914 RMS(Int)= 0.67824849 - Iteration 88 RMS(Cart)= 0.00000913 RMS(Int)= 0.67824558 - Iteration 89 RMS(Cart)= 0.00000912 RMS(Int)= 0.67824266 - Iteration 90 RMS(Cart)= 0.00000911 RMS(Int)= 0.67823975 - Iteration 91 RMS(Cart)= 0.00000910 RMS(Int)= 0.67823684 - Iteration 92 RMS(Cart)= 0.00000909 RMS(Int)= 0.67823394 - Iteration 93 RMS(Cart)= 0.00000908 RMS(Int)= 0.67823104 - Iteration 94 RMS(Cart)= 0.00000907 RMS(Int)= 0.67822814 - Iteration 95 RMS(Cart)= 0.00000906 RMS(Int)= 0.67822525 - Iteration 96 RMS(Cart)= 0.00000905 RMS(Int)= 0.67822235 - Iteration 97 RMS(Cart)= 0.00000904 RMS(Int)= 0.67821946 - Iteration 98 RMS(Cart)= 0.00000903 RMS(Int)= 0.67821658 - Iteration 99 RMS(Cart)= 0.00000903 RMS(Int)= 0.67821369 - Iteration100 RMS(Cart)= 0.00000902 RMS(Int)= 0.67821081 - New curvilinear step not converged. - ITry= 7 IFail=1 DXMaxC= 1.98D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00445208 RMS(Int)= 0.03672511 - Iteration 2 RMS(Cart)= 0.00968302 RMS(Int)= 0.02019783 - SLEqS3 Cycle: 45 Max:0.315052E-01 RMS: 8616.69 Conv:0.296833E-01 - Iteration 3 RMS(Cart)= 0.04364509 RMS(Int)= 0.00823103 - SLEqS3 Cycle: 60 Max:0.151988E-01 RMS: 3931.58 Conv:0.136480E-01 - New curvilinear step failed, DQL= 4.44D+00 SP=-1.45D-02. - ITry= 8 IFail=1 DXMaxC= 1.36D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00413038 RMS(Int)= 0.01683609 - Iteration 2 RMS(Cart)= 0.00735544 RMS(Int)= 0.01329447 - SLEqS3 Cycle: 30 Max:0.211627E-01 RMS: 2886.35 Conv:0.992989E-02 - Iteration 3 RMS(Cart)= 0.02922731 RMS(Int)= 0.00549681 - SLEqS3 Cycle: 30 Max:0.204234E-01 RMS: 142.229 Conv:0.493404E-03 - Iteration 4 RMS(Cart)= 0.00312191 RMS(Int)= 0.00522407 - SLEqS3 Cycle: 15 Max:0.201860E-01 RMS: 1137.41 Conv:0.394559E-02 - Iteration 5 RMS(Cart)= 0.00167564 RMS(Int)= 0.00512588 - SLEqS3 Cycle: 331 Max:0.564285E-03 RMS:0.206778E-03 Conv:0.699987E-04 - SLEqS3 Cycle: 30 Max:0.200826E-01 RMS: 20.1926 Conv:0.699987E-04 - Iteration 6 RMS(Cart)= 0.00147042 RMS(Int)= 0.00505117 - SLEqS3 Cycle: 15 Max:0.199238E-01 RMS: 454.334 Conv:0.157462E-02 - Iteration 7 RMS(Cart)= 0.00134946 RMS(Int)= 0.00499528 - SLEqS3 Cycle: 15 Max:0.202406E-01 RMS: 334.213 Conv:0.115781E-02 - Iteration 8 RMS(Cart)= 0.00075829 RMS(Int)= 0.00496895 - SLEqS3 Cycle: 15 Max:0.198241E-01 RMS: 738.978 Conv:0.255937E-02 - Iteration 9 RMS(Cart)= 0.00116076 RMS(Int)= 0.00493413 - SLEqS3 Cycle: 15 Max:0.195261E-01 RMS: 887.383 Conv:0.307207E-02 - Iteration 10 RMS(Cart)= 0.00081626 RMS(Int)= 0.00491690 - SLEqS3 Cycle: 15 Max:0.194673E-01 RMS: 338.230 Conv:0.117069E-02 - Iteration 11 RMS(Cart)= 0.00047974 RMS(Int)= 0.00490855 - SLEqS3 Cycle: 15 Max:0.197405E-01 RMS: 1321.30 Conv:0.457263E-02 - Iteration 12 RMS(Cart)= 0.00041589 RMS(Int)= 0.00490140 - SLEqS3 Cycle: 15 Max:0.197184E-01 RMS: 895.889 Conv:0.309980E-02 - Iteration 13 RMS(Cart)= 0.00039672 RMS(Int)= 0.00489671 - SLEqS3 Cycle: 15 Max:0.194320E-01 RMS: 86.7526 Conv:0.300155E-03 - Iteration 14 RMS(Cart)= 0.00042699 RMS(Int)= 0.00489248 - SLEqS3 Cycle: 15 Max:0.197327E-01 RMS: 928.234 Conv:0.321097E-02 - Iteration 15 RMS(Cart)= 0.00018290 RMS(Int)= 0.00489100 - SLEqS3 Cycle: 15 Max:0.193557E-01 RMS: 888.064 Conv:0.307174E-02 - Iteration 16 RMS(Cart)= 0.00026949 RMS(Int)= 0.00488936 - SLEqS3 Cycle: 15 Max:0.193640E-01 RMS: 35.8924 Conv:0.124126E-03 - Iteration 17 RMS(Cart)= 0.00016130 RMS(Int)= 0.00488849 - SLEqS3 Cycle: 15 Max:0.195094E-01 RMS: 63.6478 Conv:0.220114E-03 - Iteration 18 RMS(Cart)= 0.00011340 RMS(Int)= 0.00488795 - SLEqS3 Cycle: 15 Max:0.193567E-01 RMS: 55.7952 Conv:0.192981E-03 - Iteration 19 RMS(Cart)= 0.00015176 RMS(Int)= 0.00488743 - SLEqS3 Cycle: 15 Max:0.196749E-01 RMS: 922.324 Conv:0.318963E-02 - Iteration 20 RMS(Cart)= 0.00009278 RMS(Int)= 0.00488743 - SLEqS3 Cycle: 15 Max:0.192624E-01 RMS: 886.877 Conv:0.306691E-02 - Iteration 21 RMS(Cart)= 0.00014477 RMS(Int)= 0.00488703 - SLEqS3 Cycle: 15 Max:0.191885E-01 RMS: 1796.62 Conv:0.621288E-02 - Iteration 22 RMS(Cart)= 0.00021625 RMS(Int)= 0.00488865 - SLEqS3 Cycle: 15 Max:0.195851E-01 RMS: 879.561 Conv:0.304171E-02 - Iteration 23 RMS(Cart)= 0.00006804 RMS(Int)= 0.00488748 - SLEqS3 Cycle: 15 Max:0.196086E-01 RMS: 1839.20 Conv:0.636013E-02 - Iteration 24 RMS(Cart)= 0.00022595 RMS(Int)= 0.00488715 - Iteration 25 RMS(Cart)= 0.00000036 RMS(Int)= 0.69246548 - ITry= 9 IFail=0 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47307 0.00024 0.00000 -0.00046 -0.00010 2.47297 - R2 1.83758 -0.00003 0.00000 0.00003 0.00025 1.83783 - R3 5.11838 0.00004 0.00000 0.13050 0.00071 5.11908 - R4 2.87885 -0.00005 0.00000 -0.00023 -0.00012 2.87873 - R5 2.05991 -0.00001 0.00000 0.00005 0.00001 2.05992 - R6 2.05841 0.00002 0.00000 -0.00000 -0.00001 2.05840 - R7 2.05921 0.00000 0.00000 0.00007 0.00000 2.05921 - R8 2.05973 -0.00003 0.00000 -0.00047 -0.00008 2.05964 - R9 2.05973 -0.00001 0.00000 0.00007 0.00002 2.05975 - R10 2.05767 -0.00002 0.00000 0.00052 0.00013 2.05781 - A1 1.84252 0.00046 0.00000 -0.00572 0.00443 1.84695 - A2 1.29907 -0.00040 0.00000 -0.04992 -0.00443 1.29464 - A3 3.14159 -0.00006 0.00000 0.06040 -0.00000 3.14159 - A4 1.94447 0.00001 0.00000 0.00074 0.00012 1.94459 - A5 1.93649 -0.00001 0.00000 -0.00132 -0.00028 1.93621 - A6 1.93969 -0.00001 0.00000 0.00064 0.00012 1.93981 - A7 1.88289 -0.00000 0.00000 0.00076 0.00017 1.88306 - A8 1.88109 0.00001 0.00000 -0.00178 -0.00034 1.88075 - A9 1.87642 0.00001 0.00000 0.00096 0.00021 1.87664 - A10 1.94058 0.00005 0.00000 0.00044 0.00006 1.94064 - A11 1.94105 0.00002 0.00000 -0.00032 -0.00008 1.94097 - A12 1.93417 -0.00022 0.00000 -0.00303 -0.00046 1.93371 - A13 1.88029 -0.00001 0.00000 0.00353 0.00071 1.88099 - A14 1.87927 0.00010 0.00000 -0.00196 -0.00045 1.87883 - A15 1.88601 0.00006 0.00000 0.00149 0.00024 1.88626 - A16 1.92867 -0.00002 0.00000 -0.20563 -0.04094 1.88773 - D1 -2.70419 0.00006 0.00000 -1.17222 2.91372 0.20953 - D2 2.20228 -0.00014 0.00000 0.13991 0.03466 2.23694 - D3 -0.50191 -0.00007 0.00000 -0.93501 2.94838 2.44646 - D4 1.05355 0.00003 0.00000 0.03720 0.00743 1.06098 - D5 -1.04182 -0.00001 0.00000 0.03266 0.00655 -1.03528 - D6 -3.14013 0.00004 0.00000 0.03301 0.00660 -3.13354 - D7 -1.04467 0.00003 0.00000 0.03664 0.00732 -1.03734 - D8 -3.14004 -0.00001 0.00000 0.03210 0.00644 -3.13360 - D9 1.04483 0.00004 0.00000 0.03245 0.00649 1.05133 - D10 -3.13154 0.00004 0.00000 0.03588 0.00716 -3.12438 - D11 1.05628 -0.00000 0.00000 0.03134 0.00628 1.06255 - D12 -1.04204 0.00005 0.00000 0.03169 0.00633 -1.03571 - D13 -1.08349 -0.00004 0.00000 -0.23736 -0.04745 -1.13094 - D14 1.04235 -0.00006 0.00000 -0.23993 -0.04795 0.99440 - D15 3.06890 0.00002 0.00000 -0.23605 -0.04723 3.02167 - Item Value Threshold Converged? - Maximum Force 0.000457 0.000450 NO - RMS Force 0.000115 0.000300 YES - Maximum Displacement 0.108221 0.001800 NO - RMS Displacement 0.035032 0.001200 NO - Predicted change in Energy= 2.517304D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:29:57 2019, MaxMem= 671088640 cpu: 20.8 elap: 2.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.397714 -0.645284 -0.439545 - 2 8 0 1.473653 0.659944 -0.383458 - 3 6 0 -1.906708 0.206678 -0.354047 - 4 6 0 -1.462218 -0.324346 1.002813 - 5 1 0 -2.852290 -0.237615 -0.665045 - 6 1 0 -1.164995 -0.014359 -1.120524 - 7 1 0 -2.039966 1.287884 -0.328529 - 8 1 0 -1.311967 -1.403460 0.973582 - 9 1 0 -2.205118 -0.112576 1.771772 - 10 1 0 2.086725 -0.924288 -1.066646 - 11 1 0 -0.521448 0.131851 1.307173 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308638 0.000000 - 3 C 3.413554 3.410742 0.000000 - 4 C 3.219101 3.392627 1.523360 0.000000 - 5 H 4.275463 4.427041 1.090065 2.172918 0.000000 - 6 H 2.725669 2.821420 1.089258 2.166332 1.761894 - 7 H 3.945518 3.569713 1.089686 2.169228 1.760755 - 8 H 3.148671 3.722751 2.169990 1.089916 2.533158 - 9 H 4.260763 4.333031 2.170271 1.089974 2.524390 - 10 H 0.972540 1.830954 4.211222 4.151818 5.002667 - 11 H 2.708901 2.667873 2.164300 1.088944 3.075545 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757460 0.000000 - 8 H 2.517237 3.077143 0.000000 - 9 H 3.075204 2.529788 1.761024 0.000000 - 10 H 3.377063 4.740053 3.992899 5.209166 0.000000 - 11 H 2.515798 2.513530 1.758801 1.763616 3.681441 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 1.37D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.598049 -0.347544 0.470962 - 2 8 0 -1.653109 0.400863 -0.601133 - 3 6 0 1.639362 0.708649 0.234366 - 4 6 0 1.520306 -0.738652 -0.225822 - 5 1 0 2.484714 0.843483 0.909230 - 6 1 0 0.738754 1.025727 0.758627 - 7 1 0 1.779664 1.380042 -0.612371 - 8 1 0 1.362623 -1.408975 0.618997 - 9 1 0 2.422604 -1.063132 -0.744102 - 10 1 0 -2.415240 -0.163496 0.965088 - 11 1 0 0.678142 -0.860188 -0.905371 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7179118 2.7646752 2.6222586 - Leave Link 202 at Thu May 23 14:29:57 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.2929181476 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:29:57 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.11D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:29:57 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:29:58 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999993 -0.003025 -0.000100 0.002172 Ang= -0.43 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652814513960 - Leave Link 401 at Thu May 23 14:29:58 2019, MaxMem= 671088640 cpu: 13.1 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.711207587412 - DIIS: error= 2.50D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711207587412 IErMin= 1 ErrMin= 2.50D-03 - ErrMax= 2.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-03 BMatP= 2.77D-03 - IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.008 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=9.56D-05 MaxDP=2.58D-03 OVMax= 7.93D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.712026139828 Delta-E= -0.000818552416 Rises=F Damp=F - DIIS: error= 4.18D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712026139828 IErMin= 2 ErrMin= 4.18D-04 - ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-05 BMatP= 2.77D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 - Coeff-Com: -0.123D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.123D+00 0.112D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.47D-05 MaxDP=7.40D-04 DE=-8.19D-04 OVMax= 2.13D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712061734467 Delta-E= -0.000035594639 Rises=F Damp=F - DIIS: error= 9.58D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712061734467 IErMin= 3 ErrMin= 9.58D-05 - ErrMax= 9.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-06 BMatP= 6.21D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.248D-01 0.137D+00 0.887D+00 - Coeff: -0.248D-01 0.137D+00 0.887D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.20D-06 MaxDP=2.06D-04 DE=-3.56D-05 OVMax= 6.88D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -230.712080075249 Delta-E= -0.000018340782 Rises=F Damp=F - DIIS: error= 1.16D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712080075249 IErMin= 1 ErrMin= 1.16D-04 - ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-06 BMatP= 7.82D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.20D-06 MaxDP=2.06D-04 DE=-1.83D-05 OVMax= 1.01D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.712078698446 Delta-E= 0.000001376803 Rises=F Damp=F - DIIS: error= 1.72D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.712080075249 IErMin= 1 ErrMin= 1.16D-04 - ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-05 BMatP= 7.82D-06 - IDIUse=3 WtCom= 4.32D-01 WtEn= 5.68D-01 - Coeff-Com: 0.601D+00 0.399D+00 - Coeff-En: 0.660D+00 0.340D+00 - Coeff: 0.634D+00 0.366D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.55D-06 MaxDP=1.58D-04 DE= 1.38D-06 OVMax= 5.85D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712081379158 Delta-E= -0.000002680712 Rises=F Damp=F - DIIS: error= 8.51D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712081379158 IErMin= 3 ErrMin= 8.51D-06 - ErrMax= 8.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-08 BMatP= 7.82D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.342D-01-0.739D-01 0.111D+01 - Coeff: -0.342D-01-0.739D-01 0.111D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.72D-07 MaxDP=2.17D-05 DE=-2.68D-06 OVMax= 8.33D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712081394790 Delta-E= -0.000000015632 Rises=F Damp=F - DIIS: error= 3.48D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712081394790 IErMin= 4 ErrMin= 3.48D-06 - ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-09 BMatP= 5.79D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.322D-01-0.429D-01 0.427D+00 0.648D+00 - Coeff: -0.322D-01-0.429D-01 0.427D+00 0.648D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.86D-07 MaxDP=7.52D-06 DE=-1.56D-08 OVMax= 4.05D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712081397788 Delta-E= -0.000000002997 Rises=F Damp=F - DIIS: error= 2.30D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712081397788 IErMin= 5 ErrMin= 2.30D-06 - ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 8.79D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.688D-02 0.124D-01-0.202D+00-0.707D-01 0.125D+01 - Coeff: 0.688D-02 0.124D-01-0.202D+00-0.707D-01 0.125D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.26D-07 MaxDP=1.04D-05 DE=-3.00D-09 OVMax= 7.01D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712081400101 Delta-E= -0.000000002314 Rises=F Damp=F - DIIS: error= 2.01D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712081400101 IErMin= 6 ErrMin= 2.01D-06 - ErrMax= 2.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-10 BMatP= 1.08D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.912D-03-0.746D-03 0.335D-01-0.427D-01-0.471D+00 0.148D+01 - Coeff: 0.912D-03-0.746D-03 0.335D-01-0.427D-01-0.471D+00 0.148D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.00D-07 MaxDP=9.81D-06 DE=-2.31D-09 OVMax= 6.93D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712081401793 Delta-E= -0.000000001691 Rises=F Damp=F - DIIS: error= 1.66D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712081401793 IErMin= 7 ErrMin= 1.66D-06 - ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 4.89D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.402D-02-0.803D-02 0.131D+00 0.403D-01-0.819D+00 0.353D-01 - Coeff-Com: 0.162D+01 - Coeff: -0.402D-02-0.803D-02 0.131D+00 0.403D-01-0.819D+00 0.353D-01 - Coeff: 0.162D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.87D-07 MaxDP=1.47D-05 DE=-1.69D-09 OVMax= 1.00D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712081403582 Delta-E= -0.000000001789 Rises=F Damp=F - DIIS: error= 1.13D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712081403582 IErMin= 8 ErrMin= 1.13D-06 - ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 3.22D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.189D-02-0.141D-02 0.916D-02 0.494D-01 0.171D+00-0.122D+01 - Coeff-Com: 0.409D+00 0.158D+01 - Coeff: -0.189D-02-0.141D-02 0.916D-02 0.494D-01 0.171D+00-0.122D+01 - Coeff: 0.409D+00 0.158D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.38D-07 MaxDP=1.76D-05 DE=-1.79D-09 OVMax= 1.18D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712081404754 Delta-E= -0.000000001172 Rises=F Damp=F - DIIS: error= 4.66D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712081404754 IErMin= 9 ErrMin= 4.66D-07 - ErrMax= 4.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 1.57D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.154D-02 0.380D-02-0.562D-01-0.450D-02 0.381D+00-0.204D+00 - Coeff-Com: -0.630D+00 0.227D+00 0.128D+01 - Coeff: 0.154D-02 0.380D-02-0.562D-01-0.450D-02 0.381D+00-0.204D+00 - Coeff: -0.630D+00 0.227D+00 0.128D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.73D-07 MaxDP=9.19D-06 DE=-1.17D-09 OVMax= 6.04D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712081404962 Delta-E= -0.000000000207 Rises=F Damp=F - DIIS: error= 1.12D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712081404962 IErMin=10 ErrMin= 1.12D-07 - ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-12 BMatP= 3.60D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.119D-03 0.136D-03 0.315D-02-0.456D-02-0.661D-01 0.212D+00 - Coeff-Com: -0.138D-01-0.274D+00-0.595D-01 0.120D+01 - Coeff: 0.119D-03 0.136D-03 0.315D-02-0.456D-02-0.661D-01 0.212D+00 - Coeff: -0.138D-01-0.274D+00-0.595D-01 0.120D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.20D-08 MaxDP=1.68D-06 DE=-2.07D-10 OVMax= 1.09D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712081404967 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 4.18D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712081404967 IErMin=11 ErrMin= 4.18D-08 - ErrMax= 4.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-13 BMatP= 4.38D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.268D-03-0.578D-03 0.980D-02 0.101D-02-0.668D-01 0.386D-01 - Coeff-Com: 0.109D+00-0.419D-01-0.226D+00-0.558D-01 0.123D+01 - Coeff: -0.268D-03-0.578D-03 0.980D-02 0.101D-02-0.668D-01 0.386D-01 - Coeff: 0.109D+00-0.419D-01-0.226D+00-0.558D-01 0.123D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.53D-09 MaxDP=4.24D-07 DE=-5.85D-12 OVMax= 2.62D-06 - - SCF Done: E(UM062X) = -230.712081405 A.U. after 14 cycles - NFock= 14 Conv=0.85D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - = 0.000000000000E+00 - KE= 2.294977721781D+02 PE=-7.857174922918D+02 EE= 2.032147205611D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:30:37 2019, MaxMem= 671088640 cpu: 529.2 elap: 38.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 8.53D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709342 working-precision words and 3276 shell-pairs - IPart= 0 NShTot= 3276 NBatch= 60 AvBLen= 54.6 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461114 working-precision words and 3393 shell-pairs - PRISM was handed 33461114 working-precision words and 3393 shell-pairs - PRISM was handed 33461114 working-precision words and 3393 shell-pairs - PRISM was handed 33461114 working-precision words and 3393 shell-pairs - PRISM was handed 33461114 working-precision words and 3393 shell-pairs - PRISM was handed 33461114 working-precision words and 3393 shell-pairs - PRISM was handed 33461114 working-precision words and 3393 shell-pairs - PRISM was handed 33461114 working-precision words and 3393 shell-pairs - PRISM was handed 33461114 working-precision words and 3393 shell-pairs - PRISM was handed 33461114 working-precision words and 3393 shell-pairs - PRISM was handed 33461114 working-precision words and 3393 shell-pairs - PRISM was handed 33461114 working-precision words and 3393 shell-pairs - PRISM was handed 33461114 working-precision words and 3393 shell-pairs - PRISM was handed 33461114 working-precision words and 3393 shell-pairs - PRISM was handed 33461114 working-precision words and 3393 shell-pairs - PRISM was handed 33461114 working-precision words and 3393 shell-pairs - PRISM was handed 33461114 working-precision words and 3393 shell-pairs - PRISM was handed 33461114 working-precision words and 3393 shell-pairs - PRISM was handed 33461114 working-precision words and 3393 shell-pairs - PRISM was handed 33461114 working-precision words and 3393 shell-pairs - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 13 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 6 NShTot= 173 NBatch= 31 AvBLen= 5.6 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 10 NShTot= 164 NBatch= 25 AvBLen= 6.6 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 2 NShTot= 194 NBatch= 50 AvBLen= 3.9 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 14 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 0 NShTot= 208 NBatch= 61 AvBLen= 3.4 - IPart= 1 NShTot= 203 NBatch= 58 AvBLen= 3.5 - IPart= 19 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 18 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 8 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 4 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 11 NShTot= 162 NBatch= 25 AvBLen= 6.5 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475085 working-precision words and 3158 shell-pairs - PRISM was handed 33475085 working-precision words and 3158 shell-pairs - PRISM was handed 33475085 working-precision words and 3158 shell-pairs - PRISM was handed 33475085 working-precision words and 3158 shell-pairs - PRISM was handed 33475085 working-precision words and 3158 shell-pairs - PRISM was handed 33475085 working-precision words and 3158 shell-pairs - PRISM was handed 33475085 working-precision words and 3158 shell-pairs - PRISM was handed 33475085 working-precision words and 3158 shell-pairs - PRISM was handed 33475085 working-precision words and 3158 shell-pairs - PRISM was handed 33475085 working-precision words and 3158 shell-pairs - PRISM was handed 33475085 working-precision words and 3158 shell-pairs - PRISM was handed 33475085 working-precision words and 3158 shell-pairs - PRISM was handed 33475085 working-precision words and 3158 shell-pairs - PRISM was handed 33475085 working-precision words and 3158 shell-pairs - PRISM was handed 33475085 working-precision words and 3158 shell-pairs - PRISM was handed 33475085 working-precision words and 3158 shell-pairs - PRISM was handed 33475085 working-precision words and 3158 shell-pairs - PRISM was handed 33475085 working-precision words and 3158 shell-pairs - PRISM was handed 33475085 working-precision words and 3158 shell-pairs - PRISM was handed 33475085 working-precision words and 3158 shell-pairs - IPart= 17 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 4 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 6 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 14 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 2 NShTot= 2002 NBatch= 182 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 8 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 18 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 0 NShTot= 2112 NBatch= 192 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -6.846655863691D-01 Y= -7.497086703982D-02 Z= 6.329356430267D-01 - I= 1 X= -4.532818088945D-02 Y= -6.562520424527D+00 Z= 6.856370260731D+00 - I= 2 X= -3.478210587889D+00 Y= 6.402962691830D+00 Z= -9.401259359547D+00 - I= 3 X= 2.742414153747D+00 Y= 2.242360905233D+00 Z= 8.303012211312D-01 - I= 4 X= 2.593372543296D+00 Y= -2.348825177864D+00 Z= -7.531504168109D-01 - I= 5 X= 2.336871938351D+00 Y= 6.894799629053D-01 Z= 1.771722061231D+00 - I= 6 X= -1.829463429575D+00 Y= 1.336797445788D+00 Z= 1.558241444228D+00 - I= 7 X= 6.010672253105D-01 Y= 2.072016383849D+00 Z= -2.028676897844D+00 - I= 8 X= -1.610604696020D-01 Y= -2.094975869806D+00 Z= 2.028488295662D+00 - I= 9 X= 2.432105834181D+00 Y= -1.163643866858D+00 Z= -1.415926336932D+00 - I= 10 X= -3.454028453766D+00 Y= 2.709449429980D-01 Z= 2.518566381903D+00 - I= 11 X= -1.737740573164D+00 Y= -8.445969935481D-01 Z= -1.964676653753D+00 - Leave Link 701 at Thu May 23 14:30:37 2019, MaxMem= 671088640 cpu: 5.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:30:37 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731716 working-precision words and 3282 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5387403 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471139 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471139 working-precision words and 3282 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471139 working-precision words and 3282 shell-pairs - PrismC was handed 33471139 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471139 working-precision words and 3282 shell-pairs - PrismC was handed 33471139 working-precision words and 3282 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471139 working-precision words and 3282 shell-pairs - PrismC was handed 33471139 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471139 working-precision words and 3282 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471139 working-precision words and 3282 shell-pairs - PrismC was handed 33471139 working-precision words and 3282 shell-pairs - PrismC was handed 33471139 working-precision words and 3282 shell-pairs - PrismC was handed 33471139 working-precision words and 3282 shell-pairs - PrismC was handed 33471139 working-precision words and 3282 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471139 working-precision words and 3282 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471139 working-precision words and 3282 shell-pairs - PrismC was handed 33471139 working-precision words and 3282 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471139 working-precision words and 3282 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471139 working-precision words and 3282 shell-pairs - PrismC was handed 33471139 working-precision words and 3282 shell-pairs - IPart= 18 NShTot= 218264 NShNF= 218264 NShFF= 0 MinMC= 7 - NShCPU= 218264 NBCPU= 5030 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 220004 NShNF= 220004 NShFF= 0 MinMC= 7 - NShCPU= 220004 NBCPU= 5121 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 212559 NShNF= 212559 NShFF= 0 MinMC= 7 - NShCPU= 212559 NBCPU= 5090 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 213515 NShNF= 213515 NShFF= 0 MinMC= 7 - NShCPU= 213515 NBCPU= 4945 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 211357 NShNF= 211357 NShFF= 0 MinMC= 7 - NShCPU= 211357 NBCPU= 5056 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 220461 NShNF= 220461 NShFF= 0 MinMC= 7 - NShCPU= 220461 NBCPU= 5250 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 224763 NShNF= 224763 NShFF= 0 MinMC= 7 - NShCPU= 224763 NBCPU= 5010 AvBCPU= 44.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 229168 NShNF= 229168 NShFF= 0 MinMC= 7 - NShCPU= 229168 NBCPU= 5080 AvBCPU= 45.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 207015 NShNF= 207015 NShFF= 0 MinMC= 7 - NShCPU= 207015 NBCPU= 5229 AvBCPU= 39.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 209489 NShNF= 209489 NShFF= 0 MinMC= 7 - NShCPU= 209489 NBCPU= 5683 AvBCPU= 36.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 212851 NShNF= 212851 NShFF= 0 MinMC= 7 - NShCPU= 212851 NBCPU= 5002 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 198629 NShNF= 198629 NShFF= 0 MinMC= 7 - NShCPU= 198629 NBCPU= 5052 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 222377 NShNF= 222377 NShFF= 0 MinMC= 7 - NShCPU= 222377 NBCPU= 4925 AvBCPU= 45.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 213066 NShNF= 213066 NShFF= 0 MinMC= 7 - NShCPU= 213066 NBCPU= 5132 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 226763 NShNF= 226763 NShFF= 0 MinMC= 7 - NShCPU= 226763 NBCPU= 4844 AvBCPU= 46.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 215588 NShNF= 215588 NShFF= 0 MinMC= 7 - NShCPU= 215588 NBCPU= 5043 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 226053 NShNF= 226053 NShFF= 0 MinMC= 7 - NShCPU= 226053 NBCPU= 4917 AvBCPU= 46.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 213688 NShNF= 213688 NShFF= 0 MinMC= 7 - NShCPU= 213688 NBCPU= 5352 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 214897 NShNF= 214897 NShFF= 0 MinMC= 7 - NShCPU= 214897 NBCPU= 5125 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 218208 NShNF= 218208 NShFF= 0 MinMC= 7 - NShCPU= 218208 NBCPU= 5073 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5796865 LenVP= 33471140 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 11 11336 of 13254 points in 14 batches and 89 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10606 of 12046 points in 12 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 11479 of 12692 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11843 of 12678 points in 11 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11127 of 12846 points in 14 batches and 93 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 9520 of 10198 points in 9 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 9986 of 10732 points in 10 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 13009 of 14974 points in 13 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11062 of 12060 points in 12 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 9909 of 10676 points in 11 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11627 of 12368 points in 11 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10704 of 11610 points in 11 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10638 of 11638 points in 12 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10691 of 11300 points in 10 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10547 of 11322 points in 11 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 12131 of 13556 points in 12 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10416 of 11048 points in 11 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 12438 of 13506 points in 11 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 13713 of 14806 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 12297 of 13744 points in 12 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -6.846655863691D-01 Y= -7.497086703982D-02 Z= 6.329356430267D-01 - I= 1 X= 5.108132919777D-05 Y= 2.062120767681D-04 Z= -1.964191382680D-04 - I= 2 X= 7.153613963640D-05 Y= -3.593276708802D-05 Z= -1.536061187792D-04 - I= 3 X= -1.320160517526D-05 Y= -5.956751496061D-06 Z= 4.310184109313D-05 - I= 4 X= -6.230356737147D-05 Y= 1.046738231012D-04 Z= 1.418971738987D-05 - I= 5 X= 1.705476993319D-05 Y= -2.932574762693D-06 Z= -1.766409629234D-06 - I= 6 X= -2.088298569625D-07 Y= -2.302532429277D-05 Z= -1.389909085558D-05 - I= 7 X= 1.250577627387D-05 Y= -1.554336453324D-06 Z= 9.433821504867D-06 - I= 8 X= -1.136330601459D-05 Y= -4.671144682167D-05 Z= 1.542781434649D-05 - I= 9 X= -4.298521665724D-06 Y= -3.074235154665D-06 Z= -1.414982408288D-05 - I= 10 X= 1.447339545102D-06 Y= -1.464966706641D-04 Z= 2.662641156337D-04 - I= 11 X= -6.224952448930D-05 Y= -4.520179314016D-05 Z= 3.142327169248D-05 - Leave Link 703 at Thu May 23 14:30:43 2019, MaxMem= 671088640 cpu: 115.0 elap: 5.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-6.84665586D-01-7.49708670D-02 6.32935643D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000051081 0.000206212 -0.000196419 - 2 8 0.000071536 -0.000035933 -0.000153606 - 3 6 -0.000013202 -0.000005957 0.000043102 - 4 6 -0.000062304 0.000104674 0.000014190 - 5 1 0.000017055 -0.000002933 -0.000001766 - 6 1 -0.000000209 -0.000023025 -0.000013899 - 7 1 0.000012506 -0.000001554 0.000009434 - 8 1 -0.000011363 -0.000046711 0.000015428 - 9 1 -0.000004299 -0.000003074 -0.000014150 - 10 1 0.000001447 -0.000146497 0.000266264 - 11 1 -0.000062250 -0.000045202 0.000031423 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000266264 RMS 0.000084233 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000058045 -0.000282020 0.000028436 - 2 8 0.000040536 -0.000099055 -0.000136193 - 3 6 -0.000007585 0.000037658 0.000024329 - 4 6 -0.000039625 -0.000053121 0.000103188 - 5 1 0.000015798 0.000000343 -0.000007272 - 6 1 -0.000006398 0.000003263 -0.000025919 - 7 1 0.000013267 0.000008329 0.000001552 - 8 1 -0.000017214 0.000041005 -0.000023902 - 9 1 -0.000006813 -0.000009222 -0.000009833 - 10 1 0.000014073 0.000299931 0.000046942 - 11 1 -0.000064083 0.000052888 -0.000001328 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000299931 RMS 0.000084233 - Final forces over variables, Energy=-2.30712081D+02: - 2.37117975D-04-2.57543915D-05 3.94248665D-05-4.63728534D-05 - -9.17479705D-06 2.36498667D-05 3.10711352D-07-2.97189353D-05 - -6.49495492D-06-1.61870800D-05 4.57449479D-04-4.04392877D-04 - -5.75898698D-05 1.22332414D-05-1.13886172D-05-1.24717157D-05 - -2.76230999D-07 7.17743034D-06 5.32098039D-06 4.58229564D-05 - 2.46797353D-05-2.17343468D-04-5.86825273D-06 9.80072396D-05 - 6.33167374D-05-1.88163388D-05 6.31902267D-05-1.42047068D-04 - -6.84274658D-05 2.99355133D-05-1.00579682D-05 3.93308232D-05 - 2.97783647D-05-1.02151168D-05 3.91736746D-05 3.88428124D-05 - -1.15066914D-06 4.82381223D-05-4.45277700D-05-5.75988900D-05 - 1.90186804D-05 - Leave Link 716 at Thu May 23 14:30:43 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000275845 RMS 0.000079758 - Search for a saddle point. - Step number 64 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 63 64 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00023 -0.00000 0.00131 0.00225 0.00696 - Eigenvalues --- 0.02093 0.03222 0.03711 0.04519 0.04559 - Eigenvalues --- 0.04669 0.09054 0.11518 0.11912 0.12126 - Eigenvalues --- 0.13414 0.16179 0.17339 0.29849 0.33727 - Eigenvalues --- 0.33923 0.34300 0.34903 0.35158 0.36642 - Eigenvalues --- 0.48650 0.52800 - Eigenvectors required to have negative eigenvalues: - D14 D15 D13 D2 A16 - 1 -0.50631 -0.50360 -0.49899 0.33418 -0.26753 - D1 D3 R3 D12 D6 - 1 -0.18712 0.14732 -0.01666 -0.01485 -0.01244 - Eigenvalue 2 is -1.77D-06 should be greater than 0.000000 Eigenvector: - D1 D3 D14 D15 D13 - 1 -0.70793 -0.70541 0.01865 0.01856 0.01814 - A3 A16 A1 A2 R3 - 1 0.00835 0.00510 0.00453 0.00365 0.00358 - RFO step: Lambda0=3.461272753D-06 Lambda=-4.52349006D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00281202 RMS(Int)= 0.02874847 - SLEqS3 Cycle: 57 Max:0.516421E-01 RMS: 190.142 Conv:0.654600E-03 - Iteration 2 RMS(Cart)= 0.06318260 RMS(Int)= 0.01030720 - Iteration 3 RMS(Cart)= 0.01274154 RMS(Int)= 0.00351831 - SLEqS3 Cycle: 331 Max:0.540421E-05 RMS:0.167563E-05 Conv:0.122352E-06 - Iteration 4 RMS(Cart)= 0.01831995 RMS(Int)= 0.00017668 - Iteration 5 RMS(Cart)= 0.00008861 RMS(Int)= 0.00016268 - Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016268 - ITry= 1 IFail=0 DXMaxC= 1.68D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47297 -0.00010 0.00000 0.00098 0.00098 2.47395 - R2 1.83783 -0.00010 0.00000 -0.00053 -0.00053 1.83730 - R3 5.11908 0.00015 0.00000 0.01935 0.01935 5.13843 - R4 2.87873 0.00001 0.00000 0.00007 0.00007 2.87880 - R5 2.05992 -0.00001 0.00000 -0.00003 -0.00003 2.05989 - R6 2.05840 0.00001 0.00000 0.00021 0.00021 2.05861 - R7 2.05921 0.00001 0.00000 -0.00009 -0.00009 2.05912 - R8 2.05964 -0.00004 0.00000 -0.00004 -0.00004 2.05960 - R9 2.05975 -0.00000 0.00000 -0.00017 -0.00017 2.05958 - R10 2.05781 0.00001 0.00000 -0.00015 -0.00015 2.05765 - A1 1.84695 -0.00028 0.00000 -0.02714 -0.02670 1.82026 - A2 1.29464 0.00003 0.00000 -0.01849 -0.01804 1.27660 - A3 3.14159 -0.00025 0.00000 -0.04661 -0.04700 3.09459 - A4 1.94459 0.00000 0.00000 -0.00012 -0.00012 1.94447 - A5 1.93621 0.00003 0.00000 0.00030 0.00030 1.93651 - A6 1.93981 -0.00001 0.00000 0.00074 0.00074 1.94056 - A7 1.88306 -0.00002 0.00000 -0.00028 -0.00028 1.88278 - A8 1.88075 0.00001 0.00000 -0.00017 -0.00017 1.88058 - A9 1.87664 -0.00001 0.00000 -0.00053 -0.00053 1.87610 - A10 1.94064 0.00002 0.00000 -0.00088 -0.00088 1.93975 - A11 1.94097 -0.00001 0.00000 0.00132 0.00132 1.94229 - A12 1.93371 -0.00009 0.00000 -0.00039 -0.00039 1.93331 - A13 1.88099 -0.00000 0.00000 0.00061 0.00061 1.88160 - A14 1.87883 0.00004 0.00000 -0.00212 -0.00212 1.87671 - A15 1.88626 0.00004 0.00000 0.00144 0.00144 1.88770 - A16 1.88773 0.00018 0.00000 -0.01329 -0.01329 1.87444 - D1 0.20953 0.00005 0.00000 0.10075 0.10033 0.30985 - D2 2.23694 -0.00012 0.00000 -0.04839 -0.04881 2.18813 - D3 2.44646 -0.00005 0.00000 0.05512 0.05554 2.50200 - D4 1.06098 -0.00000 0.00000 -0.01239 -0.01239 1.04859 - D5 -1.03528 -0.00001 0.00000 -0.01345 -0.01345 -1.04873 - D6 -3.13354 0.00001 0.00000 -0.01589 -0.01589 3.13376 - D7 -1.03734 -0.00000 0.00000 -0.01216 -0.01216 -1.04950 - D8 -3.13360 -0.00001 0.00000 -0.01322 -0.01322 3.13636 - D9 1.05133 0.00001 0.00000 -0.01566 -0.01566 1.03567 - D10 -3.12438 0.00000 0.00000 -0.01217 -0.01217 -3.13655 - D11 1.06255 -0.00001 0.00000 -0.01324 -0.01324 1.04931 - D12 -1.03571 0.00001 0.00000 -0.01567 -0.01567 -1.05138 - D13 -1.13094 -0.00007 0.00000 -0.09357 -0.09357 -1.22452 - D14 0.99440 -0.00006 0.00000 -0.09626 -0.09626 0.89814 - D15 3.02167 -0.00002 0.00000 -0.09590 -0.09590 2.92576 - Item Value Threshold Converged? - Maximum Force 0.000276 0.000450 YES - RMS Force 0.000080 0.000300 YES - Maximum Displacement 0.167979 0.001800 NO - RMS Displacement 0.068962 0.001200 NO - Predicted change in Energy=-2.210147D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:30:43 2019, MaxMem= 671088640 cpu: 2.0 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.432059 -0.695307 -0.396678 - 2 8 0 1.441424 0.612880 -0.446232 - 3 6 0 -1.937731 0.231544 -0.348984 - 4 6 0 -1.447762 -0.314831 0.985986 - 5 1 0 -2.861848 -0.254078 -0.662641 - 6 1 0 -1.195308 0.074073 -1.130484 - 7 1 0 -2.128857 1.302659 -0.289818 - 8 1 0 -1.251992 -1.385238 0.924580 - 9 1 0 -2.184514 -0.155349 1.773140 - 10 1 0 2.148571 -0.963375 -0.996707 - 11 1 0 -0.520661 0.171448 1.285385 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.309159 0.000000 - 3 C 3.495256 3.401994 0.000000 - 4 C 3.217125 3.355487 1.523397 0.000000 - 5 H 4.324703 4.395066 1.090047 2.172856 0.000000 - 6 H 2.834339 2.776845 1.089372 2.166662 1.761793 - 7 H 4.084533 3.639666 1.089641 2.169756 1.760598 - 8 H 3.070156 3.622995 2.169375 1.089894 2.527930 - 9 H 4.251972 4.320094 2.171174 1.089885 2.530130 - 10 H 0.972257 1.813190 4.306418 4.157558 5.071391 - 11 H 2.719139 2.653891 2.163991 1.088863 3.075229 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757173 0.000000 - 8 H 2.521129 3.077084 0.000000 - 9 H 3.076068 2.526793 1.761329 0.000000 - 10 H 3.503673 4.891932 3.928504 5.205822 0.000000 - 11 H 2.510190 2.519365 1.757355 1.764400 3.690605 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 7.08D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.638441 -0.395129 0.421245 - 2 8 0 -1.618031 0.489035 -0.544019 - 3 6 0 1.682425 0.682814 0.257853 - 4 6 0 1.489451 -0.741591 -0.246695 - 5 1 0 2.496405 0.742157 0.980431 - 6 1 0 0.778325 1.050567 0.741683 - 7 1 0 1.915206 1.362593 -0.561312 - 8 1 0 1.251666 -1.419946 0.572549 - 9 1 0 2.389368 -1.113117 -0.736560 - 10 1 0 -2.479819 -0.230507 0.879794 - 11 1 0 0.669371 -0.790329 -0.961339 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7920232 2.7677161 2.5867489 - Leave Link 202 at Thu May 23 14:30:43 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.1866648367 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:30:43 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.08D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:30:44 2019, MaxMem= 671088640 cpu: 4.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:30:44 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999505 -0.030007 0.003109 0.008951 Ang= -3.61 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652638901417 - Leave Link 401 at Thu May 23 14:30:44 2019, MaxMem= 671088640 cpu: 12.3 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.704536762066 - DIIS: error= 4.31D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.704536762066 IErMin= 1 ErrMin= 4.31D-03 - ErrMax= 4.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 1.73D-02 - IDIUse=3 WtCom= 9.57D-01 WtEn= 4.31D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.008 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.73D-04 MaxDP=8.25D-03 OVMax= 3.42D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711379668772 Delta-E= -0.006842906707 Rises=F Damp=F - DIIS: error= 1.23D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711379668772 IErMin= 2 ErrMin= 1.23D-03 - ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-04 BMatP= 1.73D-02 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 - Coeff-Com: -0.177D+00 0.118D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.175D+00 0.118D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.93D-05 MaxDP=3.16D-03 DE=-6.84D-03 OVMax= 1.54D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711937045578 Delta-E= -0.000557376805 Rises=F Damp=F - DIIS: error= 4.24D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711937045578 IErMin= 3 ErrMin= 4.24D-04 - ErrMax= 4.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-05 BMatP= 7.71D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.24D-03 - Coeff-Com: 0.916D-03-0.133D+00 0.113D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.912D-03-0.132D+00 0.113D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.58D-05 MaxDP=1.02D-03 DE=-5.57D-04 OVMax= 6.05D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711975289951 Delta-E= -0.000038244373 Rises=F Damp=F - DIIS: error= 2.46D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711975289951 IErMin= 4 ErrMin= 2.46D-04 - ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-05 BMatP= 5.52D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 - Coeff-Com: 0.179D-01-0.184D+00 0.569D+00 0.597D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.179D-01-0.184D+00 0.568D+00 0.598D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.72D-06 MaxDP=4.06D-04 DE=-3.82D-05 OVMax= 2.04D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -230.711999267243 Delta-E= -0.000023977293 Rises=F Damp=F - DIIS: error= 1.32D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711999267243 IErMin= 1 ErrMin= 1.32D-04 - ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-06 BMatP= 7.05D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.72D-06 MaxDP=4.06D-04 DE=-2.40D-05 OVMax= 1.37D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712000621066 Delta-E= -0.000001353822 Rises=F Damp=F - DIIS: error= 1.32D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712000621066 IErMin= 2 ErrMin= 1.32D-04 - ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 7.05D-06 - IDIUse=3 WtCom= 4.65D-01 WtEn= 5.35D-01 - Coeff-Com: 0.574D+00 0.426D+00 - Coeff-En: 0.146D+00 0.854D+00 - Coeff: 0.345D+00 0.655D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.34D-06 MaxDP=2.59D-04 DE=-1.35D-06 OVMax= 8.39D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712002004830 Delta-E= -0.000001383765 Rises=F Damp=F - DIIS: error= 1.04D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712002004830 IErMin= 3 ErrMin= 1.04D-04 - ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-06 BMatP= 7.05D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 - Coeff-Com: -0.378D+00 0.432D+00 0.947D+00 - Coeff-En: 0.000D+00 0.264D+00 0.736D+00 - Coeff: -0.378D+00 0.432D+00 0.946D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.77D-06 MaxDP=2.18D-04 DE=-1.38D-06 OVMax= 8.05D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712003426967 Delta-E= -0.000001422137 Rises=F Damp=F - DIIS: error= 2.30D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712003426967 IErMin= 4 ErrMin= 2.30D-05 - ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-08 BMatP= 5.83D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.111D+00-0.205D-01 0.839D-01 0.105D+01 - Coeff: -0.111D+00-0.205D-01 0.839D-01 0.105D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.78D-06 MaxDP=9.50D-05 DE=-1.42D-06 OVMax= 5.28D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712003600147 Delta-E= -0.000000173180 Rises=F Damp=F - DIIS: error= 1.69D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712003600147 IErMin= 5 ErrMin= 1.69D-05 - ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-08 BMatP= 8.91D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.379D-01-0.835D-01-0.150D+00 0.298D+00 0.897D+00 - Coeff: 0.379D-01-0.835D-01-0.150D+00 0.298D+00 0.897D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.19D-06 MaxDP=6.01D-05 DE=-1.73D-07 OVMax= 4.07D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712003688716 Delta-E= -0.000000088569 Rises=F Damp=F - DIIS: error= 1.39D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712003688716 IErMin= 6 ErrMin= 1.39D-05 - ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 4.15D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.690D-02 0.833D-01 0.102D+00-0.700D+00-0.800D+00 0.231D+01 - Coeff: 0.690D-02 0.833D-01 0.102D+00-0.700D+00-0.800D+00 0.231D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.50D-06 MaxDP=1.32D-04 DE=-8.86D-08 OVMax= 8.73D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712003830364 Delta-E= -0.000000141647 Rises=F Damp=F - DIIS: error= 9.06D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712003830364 IErMin= 7 ErrMin= 9.06D-06 - ErrMax= 9.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 2.47D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.410D-01 0.105D+00 0.183D+00-0.363D+00-0.112D+01 0.764D-01 - Coeff-Com: 0.216D+01 - Coeff: -0.410D-01 0.105D+00 0.183D+00-0.363D+00-0.112D+01 0.764D-01 - Coeff: 0.216D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.19D-06 MaxDP=2.17D-04 DE=-1.42D-07 OVMax= 1.47D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712003940723 Delta-E= -0.000000110360 Rises=F Damp=F - DIIS: error= 1.25D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712003940723 IErMin= 8 ErrMin= 1.25D-06 - ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-10 BMatP= 1.15D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.474D-02-0.275D-01-0.398D-01 0.161D+00 0.224D+00-0.405D+00 - Coeff-Com: -0.128D+00 0.121D+01 - Coeff: 0.474D-02-0.275D-01-0.398D-01 0.161D+00 0.224D+00-0.405D+00 - Coeff: -0.128D+00 0.121D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.06D-07 MaxDP=3.59D-05 DE=-1.10D-07 OVMax= 2.46D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712003943716 Delta-E= -0.000000002992 Rises=F Damp=F - DIIS: error= 4.62D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712003943716 IErMin= 9 ErrMin= 4.62D-07 - ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 6.07D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.564D-02-0.206D-01-0.322D-01 0.976D-01 0.195D+00-0.176D+00 - Coeff-Com: -0.235D+00 0.427D+00 0.739D+00 - Coeff: 0.564D-02-0.206D-01-0.322D-01 0.976D-01 0.195D+00-0.176D+00 - Coeff: -0.235D+00 0.427D+00 0.739D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.78D-08 MaxDP=3.68D-06 DE=-2.99D-09 OVMax= 2.58D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712003943793 Delta-E= -0.000000000077 Rises=F Damp=F - DIIS: error= 1.39D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712003943793 IErMin=10 ErrMin= 1.39D-07 - ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 1.16D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.535D-03 0.409D-02 0.635D-02-0.254D-01-0.305D-01 0.572D-01 - Coeff-Com: 0.277D-01-0.234D+00 0.421D-01 0.115D+01 - Coeff: -0.535D-03 0.409D-02 0.635D-02-0.254D-01-0.305D-01 0.572D-01 - Coeff: 0.277D-01-0.234D+00 0.421D-01 0.115D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.26D-08 MaxDP=7.20D-07 DE=-7.70D-11 OVMax= 5.04D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712003943810 Delta-E= -0.000000000017 Rises=F Damp=F - DIIS: error= 6.50D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712003943810 IErMin=11 ErrMin= 6.50D-08 - ErrMax= 6.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 1.46D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.485D-03 0.167D-02 0.293D-02-0.875D-02-0.179D-01 0.147D-01 - Coeff-Com: 0.241D-01-0.398D-01-0.645D-01 0.592D-02 0.108D+01 - Coeff: -0.485D-03 0.167D-02 0.293D-02-0.875D-02-0.179D-01 0.147D-01 - Coeff: 0.241D-01-0.398D-01-0.645D-01 0.592D-02 0.108D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.17D-09 MaxDP=1.89D-07 DE=-1.69D-11 OVMax= 8.22D-07 - - SCF Done: E(UM062X) = -230.712003944 A.U. after 15 cycles - NFock= 15 Conv=0.52D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - = 0.000000000000E+00 - KE= 2.295021218097D+02 PE=-7.855120470911D+02 EE= 2.031112565009D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:31:24 2019, MaxMem= 671088640 cpu: 554.9 elap: 39.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 5.17D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709354 working-precision words and 3275 shell-pairs - IPart= 0 NShTot= 3275 NBatch= 62 AvBLen= 52.8 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461182 working-precision words and 3390 shell-pairs - PRISM was handed 33461182 working-precision words and 3390 shell-pairs - PRISM was handed 33461182 working-precision words and 3390 shell-pairs - PRISM was handed 33461182 working-precision words and 3390 shell-pairs - PRISM was handed 33461182 working-precision words and 3390 shell-pairs - PRISM was handed 33461182 working-precision words and 3390 shell-pairs - PRISM was handed 33461182 working-precision words and 3390 shell-pairs - PRISM was handed 33461182 working-precision words and 3390 shell-pairs - PRISM was handed 33461182 working-precision words and 3390 shell-pairs - PRISM was handed 33461182 working-precision words and 3390 shell-pairs - PRISM was handed 33461182 working-precision words and 3390 shell-pairs - PRISM was handed 33461182 working-precision words and 3390 shell-pairs - PRISM was handed 33461182 working-precision words and 3390 shell-pairs - PRISM was handed 33461182 working-precision words and 3390 shell-pairs - PRISM was handed 33461182 working-precision words and 3390 shell-pairs - PRISM was handed 33461182 working-precision words and 3390 shell-pairs - PRISM was handed 33461182 working-precision words and 3390 shell-pairs - PRISM was handed 33461182 working-precision words and 3390 shell-pairs - PRISM was handed 33461182 working-precision words and 3390 shell-pairs - PRISM was handed 33461182 working-precision words and 3390 shell-pairs - IPart= 14 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 1 NShTot= 202 NBatch= 56 AvBLen= 3.6 - IPart= 0 NShTot= 208 NBatch= 60 AvBLen= 3.5 - IPart= 2 NShTot= 195 NBatch= 50 AvBLen= 3.9 - IPart= 11 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 10 NShTot= 164 NBatch= 25 AvBLen= 6.6 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 5 NShTot= 177 NBatch= 35 AvBLen= 5.1 - IPart= 4 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 6 NShTot= 173 NBatch= 31 AvBLen= 5.6 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475289 working-precision words and 3149 shell-pairs - PRISM was handed 33475289 working-precision words and 3149 shell-pairs - PRISM was handed 33475289 working-precision words and 3149 shell-pairs - PRISM was handed 33475289 working-precision words and 3149 shell-pairs - PRISM was handed 33475289 working-precision words and 3149 shell-pairs - PRISM was handed 33475289 working-precision words and 3149 shell-pairs - PRISM was handed 33475289 working-precision words and 3149 shell-pairs - PRISM was handed 33475289 working-precision words and 3149 shell-pairs - PRISM was handed 33475289 working-precision words and 3149 shell-pairs - PRISM was handed 33475289 working-precision words and 3149 shell-pairs - PRISM was handed 33475289 working-precision words and 3149 shell-pairs - PRISM was handed 33475289 working-precision words and 3149 shell-pairs - PRISM was handed 33475289 working-precision words and 3149 shell-pairs - PRISM was handed 33475289 working-precision words and 3149 shell-pairs - PRISM was handed 33475289 working-precision words and 3149 shell-pairs - PRISM was handed 33475289 working-precision words and 3149 shell-pairs - PRISM was handed 33475289 working-precision words and 3149 shell-pairs - PRISM was handed 33475289 working-precision words and 3149 shell-pairs - PRISM was handed 33475289 working-precision words and 3149 shell-pairs - PRISM was handed 33475289 working-precision words and 3149 shell-pairs - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 0 NShTot= 2101 NBatch= 191 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 14 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 6 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 9 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 2 NShTot= 2013 NBatch= 183 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.209911290320D-01 Y= -1.268127383053D-01 Z= 5.815635817318D-01 - I= 1 X= -4.180963162401D-01 Y= -7.512179734439D+00 Z= 6.100976165238D+00 - I= 2 X= -2.929390817161D+00 Y= 7.600893079703D+00 Z= -8.446279672405D+00 - I= 3 X= 2.768817189258D+00 Y= 2.148108400027D+00 Z= 9.029479911370D-01 - I= 4 X= 2.551190925586D+00 Y= -2.371475039393D+00 Z= -8.212950060449D-01 - I= 5 X= 2.266979691023D+00 Y= 4.987213836308D-01 Z= 1.899478991486D+00 - I= 6 X= -1.835367719466D+00 Y= 1.443487355991D+00 Z= 1.474142953383D+00 - I= 7 X= 8.573400247376D-01 Y= 2.075291493872D+00 Z= -1.942800508857D+00 - I= 8 X= -3.741579565722D-01 Y= -2.111693694226D+00 Z= 1.954762152150D+00 - I= 9 X= 2.419339759276D+00 Y= -1.279507102132D+00 Z= -1.357603020384D+00 - I= 10 X= -3.603346578831D+00 Y= 1.492635385934D-01 Z= 2.307170779162D+00 - I= 11 X= -1.703308201611D+00 Y= -6.409096816273D-01 Z= -2.071500824867D+00 - Leave Link 701 at Thu May 23 14:31:24 2019, MaxMem= 671088640 cpu: 6.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:31:24 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731755 working-precision words and 3279 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5377560 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471141 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471141 working-precision words and 3279 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471141 working-precision words and 3279 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471141 working-precision words and 3279 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471141 working-precision words and 3279 shell-pairs - PrismC was handed 33471141 working-precision words and 3279 shell-pairs - PrismC was handed 33471141 working-precision words and 3279 shell-pairs - PrismC was handed 33471141 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471141 working-precision words and 3279 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471141 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471141 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471141 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471141 working-precision words and 3279 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471141 working-precision words and 3279 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471141 working-precision words and 3279 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471141 working-precision words and 3279 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471141 working-precision words and 3279 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471141 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471141 working-precision words and 3279 shell-pairs - PrismC was handed 33471141 working-precision words and 3279 shell-pairs - IPart= 14 NShTot= 193418 NShNF= 193418 NShFF= 0 MinMC= 7 - NShCPU= 193418 NBCPU= 4725 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 439189 NShNF= 439189 NShFF= 0 MinMC= 7 - NShCPU= 439189 NBCPU= 9996 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 201482 NShNF= 201482 NShFF= 0 MinMC= 7 - NShCPU= 201482 NBCPU= 4526 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 219928 NShNF= 219928 NShFF= 0 MinMC= 7 - NShCPU= 219928 NBCPU= 4997 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 222759 NShNF= 222759 NShFF= 0 MinMC= 7 - NShCPU= 222759 NBCPU= 5288 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 218997 NShNF= 218997 NShFF= 0 MinMC= 7 - NShCPU= 218997 NBCPU= 5005 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 187961 NShNF= 187961 NShFF= 0 MinMC= 7 - NShCPU= 187961 NBCPU= 4415 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 215204 NShNF= 215204 NShFF= 0 MinMC= 7 - NShCPU= 215204 NBCPU= 4919 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 229919 NShNF= 229919 NShFF= 0 MinMC= 7 - NShCPU= 229919 NBCPU= 5029 AvBCPU= 45.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 202014 NShNF= 202014 NShFF= 0 MinMC= 7 - NShCPU= 202014 NBCPU= 5162 AvBCPU= 39.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 201075 NShNF= 201075 NShFF= 0 MinMC= 7 - NShCPU= 201075 NBCPU= 4665 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 208263 NShNF= 208263 NShFF= 0 MinMC= 7 - NShCPU= 208263 NBCPU= 5008 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 197875 NShNF= 197875 NShFF= 0 MinMC= 7 - NShCPU= 197875 NBCPU= 4770 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 203727 NShNF= 203727 NShFF= 0 MinMC= 7 - NShCPU= 203727 NBCPU= 4722 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 197823 NShNF= 197823 NShFF= 0 MinMC= 7 - NShCPU= 197823 NBCPU= 4713 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 189927 NShNF= 189927 NShFF= 0 MinMC= 7 - NShCPU= 189927 NBCPU= 4439 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 178872 NShNF= 178872 NShFF= 0 MinMC= 7 - NShCPU= 178872 NBCPU= 4611 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 211074 NShNF= 211074 NShFF= 0 MinMC= 7 - NShCPU= 211074 NBCPU= 4755 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 202672 NShNF= 202672 NShFF= 0 MinMC= 7 - NShCPU= 202672 NBCPU= 5138 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 185130 NShNF= 185130 NShFF= 0 MinMC= 7 - NShCPU= 185130 NBCPU= 4518 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5785601 LenVP= 33471142 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 5 10590 of 11666 points in 10 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11012 of 13014 points in 12 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10232 of 11680 points in 13 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9700 of 11040 points in 12 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11408 of 12066 points in 10 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10759 of 12234 points in 13 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10268 of 11090 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 9990 of 11062 points in 12 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 24448 of 27120 points in 24 batches and 113 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9702 of 10318 points in 8 batches and 36 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10384 of 11104 points in 10 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 8938 of 9468 points in 9 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10729 of 11420 points in 9 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11793 of 12888 points in 12 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 9914 of 10402 points in 9 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10154 of 10648 points in 10 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 9853 of 10662 points in 11 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 13109 of 14842 points in 12 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10341 of 11350 points in 12 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11985 of 13282 points in 12 batches and 104 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.209911290320D-01 Y= -1.268127383053D-01 Z= 5.815635817318D-01 - I= 1 X= 2.834491350786D-03 Y= -2.121460257121D-03 Z= 4.252506251312D-05 - I= 2 X= -1.991113546969D-03 Y= -3.202679775081D-04 Z= 1.923343551889D-03 - I= 3 X= -2.952141644030D-05 Y= 7.100887666001D-05 Z= -3.930273161368D-05 - I= 4 X= 7.127588154310D-05 Y= 1.174880505661D-04 Z= -1.441537598271D-04 - I= 5 X= -2.815327018491D-05 Y= -2.990137064951D-06 Z= 2.431464086938D-05 - I= 6 X= 1.216207229409D-04 Y= 2.906743257802D-05 Z= -3.118299363836D-06 - I= 7 X= 3.260124845250D-05 Y= -5.578320719568D-06 Z= 4.495486691458D-05 - I= 8 X= -5.629173384814D-05 Y= -1.229995926399D-05 Z= 1.376132620234D-05 - I= 9 X= -5.223021873357D-05 Y= -3.110415698382D-05 Z= -2.501073579841D-05 - I= 10 X= -7.713621450485D-04 Y= 2.322616672081D-03 Z= -2.013410400532D-03 - I= 11 X= -1.313168725205D-04 Y= -4.648022323062D-05 Z= 1.760964787154D-04 - Leave Link 703 at Thu May 23 14:31:30 2019, MaxMem= 671088640 cpu: 109.3 elap: 5.5 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.20991129D-01-1.26812738D-01 5.81563582D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002834491 -0.002121460 0.000042525 - 2 8 -0.001991114 -0.000320268 0.001923344 - 3 6 -0.000029521 0.000071009 -0.000039303 - 4 6 0.000071276 0.000117488 -0.000144154 - 5 1 -0.000028153 -0.000002990 0.000024315 - 6 1 0.000121621 0.000029067 -0.000003118 - 7 1 0.000032601 -0.000005578 0.000044955 - 8 1 -0.000056292 -0.000012300 0.000013761 - 9 1 -0.000052230 -0.000031104 -0.000025011 - 10 1 -0.000771362 0.002322617 -0.002013410 - 11 1 -0.000131317 -0.000046480 0.000176096 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002834491 RMS 0.000960934 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002444751 0.001320351 -0.002194677 - 2 8 -0.001661426 0.001732225 0.001416127 - 3 6 -0.000024615 -0.000075031 0.000034970 - 4 6 0.000062825 -0.000188048 -0.000018843 - 5 1 -0.000023746 0.000021305 0.000019365 - 6 1 0.000122316 -0.000025012 -0.000007713 - 7 1 0.000038518 0.000036788 0.000016670 - 8 1 -0.000054350 0.000020195 0.000012153 - 9 1 -0.000059826 0.000002785 -0.000027093 - 10 1 -0.000739368 -0.003013699 0.000643678 - 11 1 -0.000105079 0.000168142 0.000105362 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003013699 RMS 0.000960934 - Final forces over variables, Energy=-2.30712004D+02: - -1.01991639D-04-1.04944509D-04 1.46527293D-04 1.41307823D-05 - -1.14920365D-05 1.17213940D-05 6.46171932D-06-4.21382467D-05 - -4.32332734D-06 9.50118884D-06-2.75844563D-04 2.89075932D-05 - -2.52218415D-04 2.16643855D-06 3.24647903D-05-1.44120287D-05 - -1.89528340D-05 7.96258131D-06-1.04772237D-05 2.49634720D-05 - -1.13158890D-05-8.70965866D-05-2.27684766D-06 4.37003740D-05 - 3.63596091D-05 1.79011223D-04 5.20246542D-05-1.19061075D-04 - -5.20379265D-05-1.44901511D-06-7.75800486D-06 1.22553576D-05 - -8.69680499D-07-7.17867024D-06 1.28346922D-05 3.35691239D-07 - -5.97329850D-06 1.40400640D-05-6.88934670D-05-6.31097603D-05 - -2.43452619D-05 - Leave Link 716 at Thu May 23 14:31:30 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.003727038 RMS 0.000771045 - Search for a saddle point. - Step number 65 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 64 65 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00496 -0.00011 0.00178 0.00366 0.00823 - Eigenvalues --- 0.02204 0.03426 0.03711 0.04520 0.04559 - Eigenvalues --- 0.04668 0.09055 0.11522 0.11916 0.12502 - Eigenvalues --- 0.13518 0.16179 0.17347 0.29850 0.33727 - Eigenvalues --- 0.33923 0.34301 0.34903 0.35158 0.36642 - Eigenvalues --- 0.48698 0.52861 - Eigenvectors required to have negative eigenvalues: - D3 D15 D1 D14 D13 - 1 -0.51352 0.37699 -0.37494 0.37412 0.36841 - A16 R3 D2 A3 A1 - 1 0.29065 -0.17567 -0.14540 -0.14467 -0.13171 - Eigenvalue 2 is -1.13D-04 should be greater than 0.000000 Eigenvector: - D1 D3 D14 D15 D13 - 1 -0.64584 -0.41045 -0.33050 -0.32852 -0.32592 - D2 A16 R3 A3 D12 - 1 0.24427 -0.17525 -0.01853 0.00936 -0.00805 - RFO step: Lambda0=1.141805599D-04 Lambda=-2.89787280D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.08809405 RMS(Int)= 0.06776068 - Iteration 2 RMS(Cart)= 0.08696716 RMS(Int)= 0.02081457 - Iteration 3 RMS(Cart)= 0.04337672 RMS(Int)= 0.00129773 - Iteration 4 RMS(Cart)= 0.00180852 RMS(Int)= 0.00041788 - Iteration 5 RMS(Cart)= 0.00000164 RMS(Int)= 0.00041788 - Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041788 - ITry= 1 IFail=0 DXMaxC= 5.99D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47395 0.00167 0.00000 -0.00079 -0.00079 2.47316 - R2 1.83730 -0.00011 0.00000 0.00027 0.00027 1.83757 - R3 5.13843 0.00010 0.00000 0.04399 0.04399 5.18242 - R4 2.87880 -0.00011 0.00000 -0.00006 -0.00006 2.87874 - R5 2.05989 0.00001 0.00000 -0.00000 -0.00000 2.05989 - R6 2.05861 0.00009 0.00000 -0.00022 -0.00022 2.05840 - R7 2.05912 0.00003 0.00000 0.00005 0.00005 2.05918 - R8 2.05960 -0.00003 0.00000 0.00004 0.00004 2.05964 - R9 2.05958 0.00002 0.00000 0.00016 0.00016 2.05974 - R10 2.05765 0.00003 0.00000 0.00004 0.00004 2.05770 - A1 1.82026 0.00373 0.00000 0.02185 0.02076 1.84102 - A2 1.27660 -0.00180 0.00000 0.01334 0.01223 1.28883 - A3 3.09459 0.00202 0.00000 0.03079 0.03139 3.12598 - A4 1.94447 0.00003 0.00000 -0.00005 -0.00005 1.94442 - A5 1.93651 -0.00011 0.00000 0.00029 0.00029 1.93680 - A6 1.94056 -0.00002 0.00000 -0.00190 -0.00190 1.93866 - A7 1.88278 0.00006 0.00000 0.00008 0.00008 1.88286 - A8 1.88058 0.00001 0.00000 0.00214 0.00214 1.88272 - A9 1.87610 0.00004 0.00000 -0.00048 -0.00048 1.87563 - A10 1.93975 -0.00001 0.00000 0.00135 0.00134 1.94110 - A11 1.94229 0.00007 0.00000 -0.00112 -0.00113 1.94116 - A12 1.93331 -0.00027 0.00000 0.00019 0.00018 1.93350 - A13 1.88160 -0.00003 0.00000 -0.00239 -0.00239 1.87922 - A14 1.87671 0.00013 0.00000 0.00582 0.00582 1.88253 - A15 1.88770 0.00011 0.00000 -0.00382 -0.00382 1.88388 - A16 1.87444 -0.00036 0.00000 0.14246 0.14246 2.01690 - D1 0.30985 0.00003 0.00000 0.40674 0.40796 0.71781 - D2 2.18813 0.00011 0.00000 -0.17726 -0.17606 2.01207 - D3 2.50200 0.00000 0.00000 0.23200 0.23080 2.73280 - D4 1.04859 0.00002 0.00000 0.01401 0.01401 1.06260 - D5 -1.04873 0.00001 0.00000 0.01689 0.01689 -1.03184 - D6 3.13376 0.00000 0.00000 0.02234 0.02234 -3.12709 - D7 -1.04950 -0.00000 0.00000 0.01375 0.01374 -1.03576 - D8 3.13636 -0.00001 0.00000 0.01662 0.01662 -3.13020 - D9 1.03567 -0.00002 0.00000 0.02207 0.02207 1.05774 - D10 -3.13655 0.00004 0.00000 0.01541 0.01540 -3.12115 - D11 1.04931 0.00003 0.00000 0.01828 0.01828 1.06759 - D12 -1.05138 0.00002 0.00000 0.02373 0.02373 -1.02765 - D13 -1.22452 0.00016 0.00000 0.32448 0.32448 -0.90004 - D14 0.89814 0.00007 0.00000 0.32998 0.32999 1.22813 - D15 2.92576 0.00016 0.00000 0.32825 0.32825 -3.02917 - Item Value Threshold Converged? - Maximum Force 0.003727 0.000450 NO - RMS Force 0.000771 0.000300 NO - Maximum Displacement 0.598942 0.001800 NO - RMS Displacement 0.213049 0.001200 NO - Predicted change in Energy=-1.402699D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:31:30 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.463479 -0.584067 -0.492872 - 2 8 0 1.390739 0.719824 -0.406987 - 3 6 0 -1.866813 0.170065 -0.351113 - 4 6 0 -1.519591 -0.358479 1.034787 - 5 1 0 -2.874241 -0.122235 -0.647509 - 6 1 0 -1.173789 -0.212721 -1.099225 - 7 1 0 -1.811911 1.257949 -0.380713 - 8 1 0 -1.553763 -1.447528 1.061572 - 9 1 0 -2.217609 0.013001 1.784991 - 10 1 0 2.174239 -0.762862 -1.131941 - 11 1 0 -0.517360 -0.048520 1.326558 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308740 0.000000 - 3 C 3.417550 3.304088 0.000000 - 4 C 3.359067 3.422202 1.523365 0.000000 - 5 H 4.364976 4.353960 1.090047 2.172788 0.000000 - 6 H 2.731436 2.815250 1.089256 2.166755 1.761752 - 7 H 3.759491 3.247650 1.089670 2.168393 1.761997 - 8 H 3.502229 3.940073 2.170319 1.089914 2.533974 - 9 H 4.369846 4.280717 2.170407 1.089970 2.523195 - 10 H 0.972398 1.826961 4.220206 4.301466 5.111968 - 11 H 2.742418 2.690050 2.164112 1.088886 3.075266 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756794 0.000000 - 8 H 2.517573 3.076757 0.000000 - 9 H 3.075583 2.530763 1.759879 0.000000 - 10 H 3.393083 4.531821 4.379299 5.329051 0.000000 - 11 H 2.518389 2.509481 1.761129 1.762042 3.714728 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.21D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.661604 -0.362526 0.461117 - 2 8 0 -1.601401 0.379990 -0.614915 - 3 6 0 1.570169 0.727460 0.243809 - 4 6 0 1.610468 -0.727792 -0.204809 - 5 1 0 2.472071 0.999913 0.792029 - 6 1 0 0.715460 0.911599 0.893457 - 7 1 0 1.482399 1.398512 -0.610220 - 8 1 0 1.677529 -1.402012 0.648915 - 9 1 0 2.470825 -0.919282 -0.846019 - 10 1 0 -2.510004 -0.141617 0.881800 - 11 1 0 0.711933 -0.984837 -0.763588 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7237914 2.7363920 2.5943225 - Leave Link 202 at Thu May 23 14:31:30 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.0168651041 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:31:30 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.17D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:31:30 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:31:30 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999222 0.033911 0.001682 -0.020074 Ang= 4.52 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652857581054 - Leave Link 401 at Thu May 23 14:31:31 2019, MaxMem= 671088640 cpu: 15.2 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.678933294404 - DIIS: error= 1.36D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.678933294404 IErMin= 1 ErrMin= 1.36D-02 - ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-01 BMatP= 1.03D-01 - IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.43D-03 MaxDP=3.23D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.545731998613 Delta-E= 0.133201295791 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.74D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.678933294404 IErMin= 1 ErrMin= 1.36D-02 - ErrMax= 4.74D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.73D-01 BMatP= 1.03D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.882D+00 0.118D+00 - Coeff: 0.882D+00 0.118D+00 - Gap= 0.477 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=6.21D-04 MaxDP=1.54D-02 DE= 1.33D-01 OVMax= 1.36D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.709178487775 Delta-E= -0.163446489163 Rises=F Damp=F - DIIS: error= 4.54D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.709178487775 IErMin= 3 ErrMin= 4.54D-03 - ErrMax= 4.54D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.57D-03 BMatP= 1.03D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.765D-01 0.852D-01 0.991D+00 - Coeff: -0.765D-01 0.852D-01 0.991D+00 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.91D-04 MaxDP=4.03D-03 DE=-1.63D-01 OVMax= 1.52D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711802054622 Delta-E= -0.002623566847 Rises=F Damp=F - DIIS: error= 1.54D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711802054622 IErMin= 4 ErrMin= 1.54D-03 - ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-03 BMatP= 9.57D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.418D-01 0.169D-01 0.345D+00 0.680D+00 - Coeff: -0.418D-01 0.169D-01 0.345D+00 0.680D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=5.33D-05 MaxDP=2.08D-03 DE=-2.62D-03 OVMax= 1.04D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -230.712004377181 Delta-E= -0.000202322559 Rises=F Damp=F - DIIS: error= 1.01D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712004377181 IErMin= 5 ErrMin= 1.01D-03 - ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.89D-04 BMatP= 1.35D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.128D-01-0.273D-02 0.603D-01 0.404D+00 0.551D+00 - Coeff: -0.128D-01-0.273D-02 0.603D-01 0.404D+00 0.551D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.51D-05 MaxDP=1.07D-03 DE=-2.02D-04 OVMax= 2.22D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.712086378680 Delta-E= -0.000082001499 Rises=F Damp=F - DIIS: error= 2.27D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712086378680 IErMin= 6 ErrMin= 2.27D-04 - ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-05 BMatP= 4.89D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.164D-02-0.193D-02-0.327D-01 0.475D-02 0.964D-01 0.932D+00 - Coeff: 0.164D-02-0.193D-02-0.327D-01 0.475D-02 0.964D-01 0.932D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.07D-05 MaxDP=3.07D-04 DE=-8.20D-05 OVMax= 1.70D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.712093639884 Delta-E= -0.000007261204 Rises=F Damp=F - DIIS: error= 8.37D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712093639884 IErMin= 7 ErrMin= 8.37D-05 - ErrMax= 8.37D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.37D-06 BMatP= 1.24D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.977D-03 0.416D-03-0.325D-02-0.287D-01-0.872D-01-0.506D-01 - Coeff-Com: 0.117D+01 - Coeff: 0.977D-03 0.416D-03-0.325D-02-0.287D-01-0.872D-01-0.506D-01 - Coeff: 0.117D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.23D-06 MaxDP=2.34D-04 DE=-7.26D-06 OVMax= 1.20D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 8 Pass 1 IDiag 1: - E= -230.712110177154 Delta-E= -0.000016537271 Rises=F Damp=F - DIIS: error= 4.11D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712110177154 IErMin= 1 ErrMin= 4.11D-05 - ErrMax= 4.11D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-06 BMatP= 1.44D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.23D-06 MaxDP=2.34D-04 DE=-1.65D-05 OVMax= 7.52D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712110917506 Delta-E= -0.000000740351 Rises=F Damp=F - DIIS: error= 4.12D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712110917506 IErMin= 1 ErrMin= 4.11D-05 - ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.63D-07 BMatP= 1.44D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.212D+00 0.788D+00 - Coeff: 0.212D+00 0.788D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.92D-06 MaxDP=9.84D-05 DE=-7.40D-07 OVMax= 5.27D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712111225088 Delta-E= -0.000000307582 Rises=F Damp=F - DIIS: error= 3.62D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712111225088 IErMin= 3 ErrMin= 3.62D-05 - ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.14D-07 BMatP= 4.63D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.136D+00 0.544D+00 0.591D+00 - Coeff: -0.136D+00 0.544D+00 0.591D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.67D-06 MaxDP=7.39D-05 DE=-3.08D-07 OVMax= 5.10D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712111511845 Delta-E= -0.000000286757 Rises=F Damp=F - DIIS: error= 2.74D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712111511845 IErMin= 4 ErrMin= 2.74D-05 - ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-07 BMatP= 4.63D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.589D-01-0.235D+00-0.259D+00 0.155D+01 - Coeff: -0.589D-01-0.235D+00-0.259D+00 0.155D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.89D-06 MaxDP=1.57D-04 DE=-2.87D-07 OVMax= 9.77D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712111854628 Delta-E= -0.000000342783 Rises=F Damp=F - DIIS: error= 2.14D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712111854628 IErMin= 5 ErrMin= 2.14D-05 - ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.58D-08 BMatP= 1.05D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.534D-01-0.419D+00-0.523D+00 0.689D+00 0.120D+01 - Coeff: 0.534D-01-0.419D+00-0.523D+00 0.689D+00 0.120D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.33D-06 MaxDP=1.69D-04 DE=-3.43D-07 OVMax= 1.15D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712112129789 Delta-E= -0.000000275161 Rises=F Damp=F - DIIS: error= 1.46D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712112129789 IErMin= 6 ErrMin= 1.46D-05 - ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.87D-08 BMatP= 6.58D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.334D-01 0.528D+00 0.810D+00-0.161D+01-0.115D+01 0.246D+01 - Coeff: -0.334D-01 0.528D+00 0.810D+00-0.161D+01-0.115D+01 0.246D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.57D-06 MaxDP=1.79D-04 DE=-2.75D-07 OVMax= 1.25D-03 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712112318611 Delta-E= -0.000000188822 Rises=F Damp=F - DIIS: error= 7.81D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712112318611 IErMin= 7 ErrMin= 7.81D-06 - ErrMax= 7.81D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.50D-09 BMatP= 2.87D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.315D-01 0.236D+00 0.373D+00-0.504D+00-0.705D+00-0.158D-01 - Coeff-Com: 0.165D+01 - Coeff: -0.315D-01 0.236D+00 0.373D+00-0.504D+00-0.705D+00-0.158D-01 - Coeff: 0.165D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.20D-06 MaxDP=1.59D-04 DE=-1.89D-07 OVMax= 1.12D-03 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712112390778 Delta-E= -0.000000072166 Rises=F Damp=F - DIIS: error= 1.76D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712112390778 IErMin= 8 ErrMin= 1.76D-06 - ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.30D-09 BMatP= 9.50D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.482D-03-0.529D-01-0.591D-01 0.183D+00 0.738D-01-0.508D+00 - Coeff-Com: 0.423D+00 0.941D+00 - Coeff: -0.482D-03-0.529D-01-0.591D-01 0.183D+00 0.738D-01-0.508D+00 - Coeff: 0.423D+00 0.941D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.00D-07 MaxDP=3.45D-05 DE=-7.22D-08 OVMax= 2.45D-04 - - Cycle 16 Pass 1 IDiag 1: - E= -230.712112394278 Delta-E= -0.000000003500 Rises=F Damp=F - DIIS: error= 5.25D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712112394278 IErMin= 9 ErrMin= 5.25D-07 - ErrMax= 5.25D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.35D-10 BMatP= 1.30D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.493D-02-0.565D-01-0.740D-01 0.133D+00 0.147D+00-0.156D+00 - Coeff-Com: -0.146D+00 0.280D+00 0.866D+00 - Coeff: 0.493D-02-0.565D-01-0.740D-01 0.133D+00 0.147D+00-0.156D+00 - Coeff: -0.146D+00 0.280D+00 0.866D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.10D-07 MaxDP=5.46D-06 DE=-3.50D-09 OVMax= 3.60D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.712112394466 Delta-E= -0.000000000189 Rises=F Damp=F - DIIS: error= 2.72D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712112394466 IErMin=10 ErrMin= 2.72D-07 - ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.54D-11 BMatP= 2.35D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.697D-03 0.187D-01 0.270D-01-0.620D-01-0.363D-01 0.122D+00 - Coeff-Com: -0.519D-01-0.232D+00-0.164D+00 0.138D+01 - Coeff: -0.697D-03 0.187D-01 0.270D-01-0.620D-01-0.363D-01 0.122D+00 - Coeff: -0.519D-01-0.232D+00-0.164D+00 0.138D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.34D-08 MaxDP=1.23D-06 DE=-1.89D-10 OVMax= 6.81D-06 - - Cycle 18 Pass 1 IDiag 1: - E= -230.712112394497 Delta-E= -0.000000000031 Rises=F Damp=F - DIIS: error= 7.98D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712112394497 IErMin=11 ErrMin= 7.98D-08 - ErrMax= 7.98D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-12 BMatP= 2.54D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.297D-03 0.273D-02 0.313D-02-0.493D-02-0.833D-02 0.293D-02 - Coeff-Com: 0.138D-01-0.420D-02-0.469D-01-0.114D+00 0.116D+01 - Coeff: -0.297D-03 0.273D-02 0.313D-02-0.493D-02-0.833D-02 0.293D-02 - Coeff: 0.138D-01-0.420D-02-0.469D-01-0.114D+00 0.116D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.19D-09 MaxDP=2.71D-07 DE=-3.10D-11 OVMax= 1.54D-06 - - SCF Done: E(UM062X) = -230.712112394 A.U. after 18 cycles - NFock= 18 Conv=0.72D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294982198791D+02 PE=-7.851715170984D+02 EE= 2.029443197206D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:32:17 2019, MaxMem= 671088640 cpu: 643.5 elap: 45.7 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 7.19D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709482 working-precision words and 3276 shell-pairs - IPart= 0 NShTot= 3276 NBatch= 59 AvBLen= 55.5 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461424 working-precision words and 3387 shell-pairs - PRISM was handed 33461424 working-precision words and 3387 shell-pairs - PRISM was handed 33461424 working-precision words and 3387 shell-pairs - PRISM was handed 33461424 working-precision words and 3387 shell-pairs - PRISM was handed 33461424 working-precision words and 3387 shell-pairs - PRISM was handed 33461424 working-precision words and 3387 shell-pairs - PRISM was handed 33461424 working-precision words and 3387 shell-pairs - PRISM was handed 33461424 working-precision words and 3387 shell-pairs - PRISM was handed 33461424 working-precision words and 3387 shell-pairs - PRISM was handed 33461424 working-precision words and 3387 shell-pairs - PRISM was handed 33461424 working-precision words and 3387 shell-pairs - PRISM was handed 33461424 working-precision words and 3387 shell-pairs - PRISM was handed 33461424 working-precision words and 3387 shell-pairs - PRISM was handed 33461424 working-precision words and 3387 shell-pairs - PRISM was handed 33461424 working-precision words and 3387 shell-pairs - PRISM was handed 33461424 working-precision words and 3387 shell-pairs - PRISM was handed 33461424 working-precision words and 3387 shell-pairs - PRISM was handed 33461424 working-precision words and 3387 shell-pairs - PRISM was handed 33461424 working-precision words and 3387 shell-pairs - PRISM was handed 33461424 working-precision words and 3387 shell-pairs - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 0 NShTot= 209 NBatch= 62 AvBLen= 3.4 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 5 NShTot= 177 NBatch= 35 AvBLen= 5.1 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 4 NShTot= 182 NBatch= 38 AvBLen= 4.8 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 15 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 13 NShTot= 157 NBatch= 25 AvBLen= 6.3 - IPart= 11 NShTot= 162 NBatch= 26 AvBLen= 6.2 - IPart= 1 NShTot= 204 NBatch= 58 AvBLen= 3.5 - IPart= 10 NShTot= 162 NBatch= 26 AvBLen= 6.2 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475224 working-precision words and 3148 shell-pairs - PRISM was handed 33475224 working-precision words and 3148 shell-pairs - PRISM was handed 33475224 working-precision words and 3148 shell-pairs - PRISM was handed 33475224 working-precision words and 3148 shell-pairs - PRISM was handed 33475224 working-precision words and 3148 shell-pairs - PRISM was handed 33475224 working-precision words and 3148 shell-pairs - PRISM was handed 33475224 working-precision words and 3148 shell-pairs - PRISM was handed 33475224 working-precision words and 3148 shell-pairs - PRISM was handed 33475224 working-precision words and 3148 shell-pairs - PRISM was handed 33475224 working-precision words and 3148 shell-pairs - PRISM was handed 33475224 working-precision words and 3148 shell-pairs - PRISM was handed 33475224 working-precision words and 3148 shell-pairs - PRISM was handed 33475224 working-precision words and 3148 shell-pairs - PRISM was handed 33475224 working-precision words and 3148 shell-pairs - PRISM was handed 33475224 working-precision words and 3148 shell-pairs - PRISM was handed 33475224 working-precision words and 3148 shell-pairs - PRISM was handed 33475224 working-precision words and 3148 shell-pairs - PRISM was handed 33475224 working-precision words and 3148 shell-pairs - PRISM was handed 33475224 working-precision words and 3148 shell-pairs - PRISM was handed 33475224 working-precision words and 3148 shell-pairs - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 3 NShTot= 1925 NBatch= 175 AvBLen= 11.0 - IPart= 8 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 9 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 7 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 14 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 1 NShTot= 2024 NBatch= 184 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 0 NShTot= 2090 NBatch= 190 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.365428290751D-01 Y= -4.745718433326D-02 Z= 5.783888241574D-01 - I= 1 X= -6.735265618504D-01 Y= -6.713316555219D+00 Z= 7.060700814951D+00 - I= 2 X= -2.607638825126D+00 Y= 6.271980523684D+00 Z= -9.477115152673D+00 - I= 3 X= 2.643237113183D+00 Y= 2.330685083117D+00 Z= 8.552378442371D-01 - I= 4 X= 2.638731642287D+00 Y= -2.281919301343D+00 Z= -6.669212710201D-01 - I= 5 X= 2.468141956927D+00 Y= 1.025001128894D+00 Z= 1.472050611637D+00 - I= 6 X= -1.738974455023D+00 Y= 9.773623065038D-01 Z= 1.879036007169D+00 - I= 7 X= -4.631265056364D-03 Y= 2.096183800507D+00 Z= -2.049902504044D+00 - I= 8 X= 4.178192475388D-01 Y= -2.084067879868D+00 Z= 2.043818030558D+00 - I= 9 X= 2.344374578271D+00 Y= -8.379733126778D-01 Z= -1.698273297023D+00 - I= 10 X= -3.624950620622D+00 Y= 4.287405976320D-01 Z= 2.230648806569D+00 - I= 11 X= -1.862582810529D+00 Y= -1.212676391229D+00 Z= -1.649279890360D+00 - Leave Link 701 at Thu May 23 14:32:17 2019, MaxMem= 671088640 cpu: 6.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:32:17 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732048 working-precision words and 3278 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5374281 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471308 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471308 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471308 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471308 working-precision words and 3278 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471308 working-precision words and 3278 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471308 working-precision words and 3278 shell-pairs - PrismC was handed 33471308 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471308 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471308 working-precision words and 3278 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471308 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471308 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471308 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471308 working-precision words and 3278 shell-pairs - PrismC was handed 33471308 working-precision words and 3278 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471308 working-precision words and 3278 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471308 working-precision words and 3278 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471308 working-precision words and 3278 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471308 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471308 working-precision words and 3278 shell-pairs - PrismC was handed 33471308 working-precision words and 3278 shell-pairs - IPart= 7 NShTot= 221195 NShNF= 221195 NShFF= 0 MinMC= 7 - NShCPU= 221195 NBCPU= 5157 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 203817 NShNF= 203817 NShFF= 0 MinMC= 7 - NShCPU= 203817 NBCPU= 4895 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 189665 NShNF= 189665 NShFF= 0 MinMC= 7 - NShCPU= 189665 NBCPU= 4564 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 332726 NShNF= 332726 NShFF= 0 MinMC= 7 - NShCPU= 332726 NBCPU= 7515 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 234609 NShNF= 234609 NShFF= 0 MinMC= 7 - NShCPU= 234609 NBCPU= 5214 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 274357 NShNF= 274357 NShFF= 0 MinMC= 7 - NShCPU= 274357 NBCPU= 5401 AvBCPU= 50.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 181590 NShNF= 181590 NShFF= 0 MinMC= 7 - NShCPU= 181590 NBCPU= 4583 AvBCPU= 39.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 255260 NShNF= 255260 NShFF= 0 MinMC= 7 - NShCPU= 255260 NBCPU= 5387 AvBCPU= 47.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 201555 NShNF= 201555 NShFF= 0 MinMC= 7 - NShCPU= 201555 NBCPU= 4895 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 236574 NShNF= 236574 NShFF= 0 MinMC= 7 - NShCPU= 236574 NBCPU= 5259 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 234429 NShNF= 234429 NShFF= 0 MinMC= 7 - NShCPU= 234429 NBCPU= 5369 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 166035 NShNF= 166035 NShFF= 0 MinMC= 7 - NShCPU= 166035 NBCPU= 3996 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 188286 NShNF= 188286 NShFF= 0 MinMC= 7 - NShCPU= 188286 NBCPU= 4636 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 167840 NShNF= 167840 NShFF= 0 MinMC= 7 - NShCPU= 167840 NBCPU= 4118 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 232174 NShNF= 232174 NShFF= 0 MinMC= 7 - NShCPU= 232174 NBCPU= 5758 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 178241 NShNF= 178241 NShFF= 0 MinMC= 7 - NShCPU= 178241 NBCPU= 4734 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 156776 NShNF= 156776 NShFF= 0 MinMC= 7 - NShCPU= 156776 NBCPU= 4296 AvBCPU= 36.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 265574 NShNF= 265574 NShFF= 0 MinMC= 7 - NShCPU= 265574 NBCPU= 6058 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 202497 NShNF= 202497 NShFF= 0 MinMC= 7 - NShCPU= 202497 NBCPU= 5236 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 184265 NShNF= 184265 NShFF= 0 MinMC= 7 - NShCPU= 184265 NBCPU= 4326 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5782529 LenVP= 33471309 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 17 9795 of 10746 points in 11 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10370 of 11652 points in 12 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 9819 of 11034 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 8612 of 9496 points in 10 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 15453 of 16224 points in 14 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 12864 of 14680 points in 13 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 12377 of 14510 points in 15 batches and 87 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 9405 of 10114 points in 9 batches and 43 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10588 of 11470 points in 9 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10078 of 10690 points in 9 batches and 36 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 12491 of 13830 points in 14 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10827 of 11742 points in 10 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 21336 of 23840 points in 20 batches and 139 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9579 of 10128 points in 9 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 9504 of 10072 points in 10 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10158 of 10690 points in 9 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11013 of 12024 points in 12 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9185 of 10100 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10351 of 11392 points in 11 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11231 of 12318 points in 10 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.365428290751D-01 Y= -4.745718433326D-02 Z= 5.783888241574D-01 - I= 1 X= 4.869601152675D-04 Y= -2.095623216487D-04 Z= -3.137410147502D-05 - I= 2 X= -3.439331363673D-04 Y= -6.887325126126D-05 Z= 4.924913683677D-04 - I= 3 X= -2.105848767764D-05 Y= -2.128028306592D-05 Z= 5.323248780642D-05 - I= 4 X= -7.178458466406D-05 Y= 9.601692535721D-06 Z= -5.547333518163D-05 - I= 5 X= -4.268071108049D-05 Y= 3.266458711959D-06 Z= 3.057177515320D-05 - I= 6 X= -7.667205726491D-05 Y= -5.746181480859D-06 Z= -6.290333961356D-05 - I= 7 X= 8.120221220625D-05 Y= 1.481244828661D-05 Z= -2.258660616672D-05 - I= 8 X= 2.829973445312D-05 Y= 3.008683313110D-05 Z= 5.767191972872D-07 - I= 9 X= -1.681440055190D-06 Y= -2.711117300225D-05 Z= -3.479487660440D-06 - I= 10 X= -1.720020679001D-04 Y= 3.275744015394D-04 Z= -3.470825525453D-04 - I= 11 X= 1.333504231245D-04 Y= -5.276862372261D-05 Z= -5.397292780129D-05 - Leave Link 703 at Thu May 23 14:32:22 2019, MaxMem= 671088640 cpu: 89.0 elap: 4.5 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.36542829D-01-4.74571843D-02 5.78388824D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000486960 -0.000209562 -0.000031374 - 2 8 -0.000343933 -0.000068873 0.000492491 - 3 6 -0.000021058 -0.000021280 0.000053232 - 4 6 -0.000071785 0.000009602 -0.000055473 - 5 1 -0.000042681 0.000003266 0.000030572 - 6 1 -0.000076672 -0.000005746 -0.000062903 - 7 1 0.000081202 0.000014812 -0.000022587 - 8 1 0.000028300 0.000030087 0.000000577 - 9 1 -0.000001681 -0.000027111 -0.000003479 - 10 1 -0.000172002 0.000327574 -0.000347083 - 11 1 0.000133350 -0.000052769 -0.000053973 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000492491 RMS 0.000170819 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000418923 0.000114466 -0.000305667 - 2 8 -0.000278354 0.000424350 0.000328675 - 3 6 -0.000017610 0.000054671 0.000020761 - 4 6 -0.000074885 -0.000051667 -0.000006730 - 5 1 -0.000036186 0.000021231 0.000031730 - 6 1 -0.000084050 -0.000048368 -0.000021554 - 7 1 0.000078490 -0.000024912 -0.000023284 - 8 1 0.000034074 -0.000017110 0.000015894 - 9 1 -0.000008134 0.000013660 -0.000022298 - 10 1 -0.000141672 -0.000478827 0.000089500 - 11 1 0.000109404 -0.000007496 -0.000107026 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000478827 RMS 0.000170819 - Final forces over variables, Energy=-2.30712112D+02: - 1.66519812D-03-1.11554379D-04 1.02471396D-04-1.05900160D-04 - 5.55418858D-06 9.29372612D-05 2.96051143D-05-3.13185574D-05 - 2.15909170D-05 3.26815675D-05 3.72703763D-03-1.80033843D-03 - 2.02484092D-03 2.99152374D-05-1.12820308D-04-2.35950505D-05 - 6.07771542D-05 1.32882040D-05 3.85632156D-05-1.01556865D-05 - 7.29048843D-05-2.65412779D-04-2.50751526D-05 1.30111436D-04 - 1.08884618D-04-3.56837631D-04 2.51509734D-05 1.05862517D-04 - 2.09267846D-07 1.99515182D-05 9.46892079D-06 1.95624285D-06 - -7.75746260D-07-1.12583437D-05-1.87710216D-05 4.10378395D-05 - 3.05552421D-05 2.30425642D-05 1.57498509D-04 6.78592089D-05 - 1.62113040D-04 - Leave Link 716 at Thu May 23 14:32:22 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000586376 RMS 0.000164921 - Search for a saddle point. - Step number 66 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 65 66 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00550 -0.00008 0.00182 0.00376 0.00828 - Eigenvalues --- 0.02245 0.03145 0.03701 0.04520 0.04558 - Eigenvalues --- 0.04671 0.09053 0.11522 0.11916 0.12445 - Eigenvalues --- 0.13500 0.16179 0.17344 0.29850 0.33727 - Eigenvalues --- 0.33923 0.34301 0.34903 0.35158 0.36642 - Eigenvalues --- 0.48688 0.52852 - Eigenvectors required to have negative eigenvalues: - D3 D15 D14 D13 D1 - 1 0.48596 -0.38213 -0.37877 -0.37306 0.37114 - A16 A3 R3 D2 A1 - 1 -0.29373 0.18401 0.18080 0.14726 0.13593 - Eigenvalue 2 is -7.81D-05 should be greater than 0.000000 Eigenvector: - D1 D3 D14 D15 D13 - 1 0.63994 0.45399 0.31926 0.31831 0.31502 - A16 D2 R3 D12 D9 - 1 0.20778 -0.18725 -0.05507 0.01182 0.01030 - RFO step: Lambda0=8.128506587D-07 Lambda=-1.89292504D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.949 - Iteration 1 RMS(Cart)= 0.05725757 RMS(Int)= 0.14536819 - Iteration 2 RMS(Cart)= 0.06095442 RMS(Int)= 0.10874108 - Iteration 3 RMS(Cart)= 0.04904189 RMS(Int)= 0.07226992 - Iteration 4 RMS(Cart)= 0.02640550 RMS(Int)= 0.04570657 - Iteration 5 RMS(Cart)= 0.00304163 RMS(Int)= 0.04224180 - Iteration 6 RMS(Cart)= 0.00253038 RMS(Int)= 0.03939359 - Iteration 7 RMS(Cart)= 0.00215874 RMS(Int)= 0.03699058 - Iteration 8 RMS(Cart)= 0.00187403 RMS(Int)= 0.03492329 - Iteration 9 RMS(Cart)= 0.00164916 RMS(Int)= 0.03311771 - Iteration 10 RMS(Cart)= 0.00146726 RMS(Int)= 0.03152150 - Iteration 11 RMS(Cart)= 0.00131727 RMS(Int)= 0.03009631 - Iteration 12 RMS(Cart)= 0.00119179 RMS(Int)= 0.02881310 - Iteration 13 RMS(Cart)= 0.00108493 RMS(Int)= 0.02764977 - Iteration 14 RMS(Cart)= 0.00099334 RMS(Int)= 0.02658859 - Iteration 15 RMS(Cart)= 0.00091395 RMS(Int)= 0.02561546 - Iteration 16 RMS(Cart)= 0.00084454 RMS(Int)= 0.02471891 - Iteration 17 RMS(Cart)= 0.00078340 RMS(Int)= 0.02388949 - Iteration 18 RMS(Cart)= 0.00072919 RMS(Int)= 0.02311932 - Iteration 19 RMS(Cart)= 0.00068084 RMS(Int)= 0.02240178 - Iteration 20 RMS(Cart)= 0.00063749 RMS(Int)= 0.02173124 - Iteration 21 RMS(Cart)= 0.00059843 RMS(Int)= 0.02110290 - Iteration 22 RMS(Cart)= 0.00056308 RMS(Int)= 0.02051259 - Iteration 23 RMS(Cart)= 0.00053097 RMS(Int)= 0.01995673 - Iteration 24 RMS(Cart)= 0.00050169 RMS(Int)= 0.01943218 - Iteration 25 RMS(Cart)= 0.00047490 RMS(Int)= 0.01893616 - Iteration 26 RMS(Cart)= 0.00045031 RMS(Int)= 0.01846625 - Iteration 27 RMS(Cart)= 0.00042768 RMS(Int)= 0.01802029 - Iteration 28 RMS(Cart)= 0.00040679 RMS(Int)= 0.01759637 - Iteration 29 RMS(Cart)= 0.00038747 RMS(Int)= 0.01719275 - Iteration 30 RMS(Cart)= 0.00036954 RMS(Int)= 0.01680790 - Iteration 31 RMS(Cart)= 0.00035288 RMS(Int)= 0.01644041 - Iteration 32 RMS(Cart)= 0.00033736 RMS(Int)= 0.01608904 - Iteration 33 RMS(Cart)= 0.00032287 RMS(Int)= 0.01575263 - Iteration 34 RMS(Cart)= 0.00030932 RMS(Int)= 0.01543014 - Iteration 35 RMS(Cart)= 0.00029663 RMS(Int)= 0.01512059 - Iteration 36 RMS(Cart)= 0.00028472 RMS(Int)= 0.01482310 - Iteration 37 RMS(Cart)= 0.00027352 RMS(Int)= 0.01453686 - Iteration 38 RMS(Cart)= 0.00026297 RMS(Int)= 0.01426107 - Iteration 39 RMS(Cart)= 0.00025303 RMS(Int)= 0.01399502 - Iteration 40 RMS(Cart)= 0.00024363 RMS(Int)= 0.01373799 - Iteration 41 RMS(Cart)= 0.00023474 RMS(Int)= 0.01348932 - Iteration 42 RMS(Cart)= 0.00022631 RMS(Int)= 0.01324832 - Iteration 43 RMS(Cart)= 0.00021831 RMS(Int)= 0.01301428 - Iteration 44 RMS(Cart)= 0.00021069 RMS(Int)= 0.01278645 - Iteration 45 RMS(Cart)= 0.00020342 RMS(Int)= 0.01256398 - Iteration 46 RMS(Cart)= 0.00019648 RMS(Int)= 0.01234580 - Iteration 47 RMS(Cart)= 0.00018982 RMS(Int)= 0.01213046 - Iteration 48 RMS(Cart)= 0.00018339 RMS(Int)= 0.01191574 - Iteration 49 RMS(Cart)= 0.00017713 RMS(Int)= 0.01169759 - Iteration 50 RMS(Cart)= 0.00017096 RMS(Int)= 0.01146668 - Iteration 51 RMS(Cart)= 0.00016463 RMS(Int)= 0.01118994 - Iteration 52 RMS(Cart)= 0.00015769 RMS(Int)= 0.01017524 - Iteration 53 RMS(Cart)= 0.00013191 RMS(Int)= 0.68605404 - New curvilinear step failed, DQL= 4.43D+00 SP=-9.89D-01. - ITry= 1 IFail=1 DXMaxC= 5.10D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.06912784 RMS(Int)= 0.12008106 - Iteration 2 RMS(Cart)= 0.06639460 RMS(Int)= 0.07483957 - Iteration 3 RMS(Cart)= 0.03927825 RMS(Int)= 0.03776845 - Iteration 4 RMS(Cart)= 0.00298195 RMS(Int)= 0.03473649 - Iteration 5 RMS(Cart)= 0.00244994 RMS(Int)= 0.03227760 - Iteration 6 RMS(Cart)= 0.00206093 RMS(Int)= 0.03023019 - Iteration 7 RMS(Cart)= 0.00176571 RMS(Int)= 0.02849055 - Iteration 8 RMS(Cart)= 0.00153465 RMS(Int)= 0.02698882 - Iteration 9 RMS(Cart)= 0.00134987 RMS(Int)= 0.02567542 - Iteration 10 RMS(Cart)= 0.00119908 RMS(Int)= 0.02451438 - Iteration 11 RMS(Cart)= 0.00107457 RMS(Int)= 0.02347826 - Iteration 12 RMS(Cart)= 0.00097012 RMS(Int)= 0.02254625 - Iteration 13 RMS(Cart)= 0.00088154 RMS(Int)= 0.02170207 - Iteration 14 RMS(Cart)= 0.00080563 RMS(Int)= 0.02093279 - Iteration 15 RMS(Cart)= 0.00074000 RMS(Int)= 0.02022798 - Iteration 16 RMS(Cart)= 0.00068280 RMS(Int)= 0.01957914 - Iteration 17 RMS(Cart)= 0.00063258 RMS(Int)= 0.01897929 - Iteration 18 RMS(Cart)= 0.00058822 RMS(Int)= 0.01842256 - Iteration 19 RMS(Cart)= 0.00054879 RMS(Int)= 0.01790406 - Iteration 20 RMS(Cart)= 0.00051356 RMS(Int)= 0.01741962 - Iteration 21 RMS(Cart)= 0.00048193 RMS(Int)= 0.01696569 - Iteration 22 RMS(Cart)= 0.00045340 RMS(Int)= 0.01653922 - Iteration 23 RMS(Cart)= 0.00042757 RMS(Int)= 0.01613757 - Iteration 24 RMS(Cart)= 0.00040408 RMS(Int)= 0.01575842 - Iteration 25 RMS(Cart)= 0.00038266 RMS(Int)= 0.01539979 - Iteration 26 RMS(Cart)= 0.00036304 RMS(Int)= 0.01505989 - Iteration 27 RMS(Cart)= 0.00034504 RMS(Int)= 0.01473717 - Iteration 28 RMS(Cart)= 0.00032846 RMS(Int)= 0.01443024 - Iteration 29 RMS(Cart)= 0.00031316 RMS(Int)= 0.01413788 - Iteration 30 RMS(Cart)= 0.00029899 RMS(Int)= 0.01385897 - Iteration 31 RMS(Cart)= 0.00028585 RMS(Int)= 0.01359253 - Iteration 32 RMS(Cart)= 0.00027363 RMS(Int)= 0.01333768 - Iteration 33 RMS(Cart)= 0.00026225 RMS(Int)= 0.01309360 - Iteration 34 RMS(Cart)= 0.00025162 RMS(Int)= 0.01285958 - Iteration 35 RMS(Cart)= 0.00024168 RMS(Int)= 0.01263495 - Iteration 36 RMS(Cart)= 0.00023236 RMS(Int)= 0.01241912 - Iteration 37 RMS(Cart)= 0.00022362 RMS(Int)= 0.01221153 - Iteration 38 RMS(Cart)= 0.00021540 RMS(Int)= 0.01201169 - Iteration 39 RMS(Cart)= 0.00020767 RMS(Int)= 0.01181913 - Iteration 40 RMS(Cart)= 0.00020037 RMS(Int)= 0.01163344 - Iteration 41 RMS(Cart)= 0.00019349 RMS(Int)= 0.01145423 - Iteration 42 RMS(Cart)= 0.00018698 RMS(Int)= 0.01128113 - Iteration 43 RMS(Cart)= 0.00018082 RMS(Int)= 0.01111381 - Iteration 44 RMS(Cart)= 0.00017498 RMS(Int)= 0.01095198 - Iteration 45 RMS(Cart)= 0.00016944 RMS(Int)= 0.01079534 - Iteration 46 RMS(Cart)= 0.00016418 RMS(Int)= 0.01064364 - Iteration 47 RMS(Cart)= 0.00015917 RMS(Int)= 0.01049662 - Iteration 48 RMS(Cart)= 0.00015441 RMS(Int)= 0.01035406 - Iteration 49 RMS(Cart)= 0.00014988 RMS(Int)= 0.01021574 - Iteration 50 RMS(Cart)= 0.00014555 RMS(Int)= 0.01008147 - Iteration 51 RMS(Cart)= 0.00014143 RMS(Int)= 0.00995105 - Iteration 52 RMS(Cart)= 0.00013748 RMS(Int)= 0.00982432 - Iteration 53 RMS(Cart)= 0.00013372 RMS(Int)= 0.00970111 - Iteration 54 RMS(Cart)= 0.00013011 RMS(Int)= 0.00958126 - Iteration 55 RMS(Cart)= 0.00012666 RMS(Int)= 0.00946464 - Iteration 56 RMS(Cart)= 0.00012335 RMS(Int)= 0.00935110 - Iteration 57 RMS(Cart)= 0.00012018 RMS(Int)= 0.00924052 - Iteration 58 RMS(Cart)= 0.00011714 RMS(Int)= 0.00913277 - Iteration 59 RMS(Cart)= 0.00011421 RMS(Int)= 0.00902774 - Iteration 60 RMS(Cart)= 0.00011141 RMS(Int)= 0.00892533 - Iteration 61 RMS(Cart)= 0.00010871 RMS(Int)= 0.00882544 - Iteration 62 RMS(Cart)= 0.00010611 RMS(Int)= 0.00872795 - Iteration 63 RMS(Cart)= 0.00010361 RMS(Int)= 0.00863279 - Iteration 64 RMS(Cart)= 0.00010121 RMS(Int)= 0.00853987 - Iteration 65 RMS(Cart)= 0.00009889 RMS(Int)= 0.00844911 - Iteration 66 RMS(Cart)= 0.00009665 RMS(Int)= 0.00836042 - Iteration 67 RMS(Cart)= 0.00009450 RMS(Int)= 0.00827374 - Iteration 68 RMS(Cart)= 0.00009242 RMS(Int)= 0.00818899 - Iteration 69 RMS(Cart)= 0.00009041 RMS(Int)= 0.00810610 - Iteration 70 RMS(Cart)= 0.00008847 RMS(Int)= 0.00802502 - Iteration 71 RMS(Cart)= 0.00008659 RMS(Int)= 0.00794567 - Iteration 72 RMS(Cart)= 0.00008478 RMS(Int)= 0.00786801 - Iteration 73 RMS(Cart)= 0.00008302 RMS(Int)= 0.00779198 - Iteration 74 RMS(Cart)= 0.00008133 RMS(Int)= 0.00771752 - Iteration 75 RMS(Cart)= 0.00007968 RMS(Int)= 0.00764458 - Iteration 76 RMS(Cart)= 0.00007809 RMS(Int)= 0.00757312 - Iteration 77 RMS(Cart)= 0.00007655 RMS(Int)= 0.00750309 - Iteration 78 RMS(Cart)= 0.00007505 RMS(Int)= 0.00743444 - Iteration 79 RMS(Cart)= 0.00007361 RMS(Int)= 0.00736713 - Iteration 80 RMS(Cart)= 0.00007220 RMS(Int)= 0.00730112 - Iteration 81 RMS(Cart)= 0.00007084 RMS(Int)= 0.00723638 - Iteration 82 RMS(Cart)= 0.00006951 RMS(Int)= 0.00717286 - Iteration 83 RMS(Cart)= 0.00006823 RMS(Int)= 0.00711053 - Iteration 84 RMS(Cart)= 0.00006698 RMS(Int)= 0.00704936 - Iteration 85 RMS(Cart)= 0.00006577 RMS(Int)= 0.00698931 - Iteration 86 RMS(Cart)= 0.00006459 RMS(Int)= 0.00693034 - Iteration 87 RMS(Cart)= 0.00006344 RMS(Int)= 0.00687244 - Iteration 88 RMS(Cart)= 0.00006233 RMS(Int)= 0.00681557 - Iteration 89 RMS(Cart)= 0.00006124 RMS(Int)= 0.00675970 - Iteration 90 RMS(Cart)= 0.00006019 RMS(Int)= 0.00670480 - Iteration 91 RMS(Cart)= 0.00005916 RMS(Int)= 0.00665085 - Iteration 92 RMS(Cart)= 0.00005816 RMS(Int)= 0.00659783 - Iteration 93 RMS(Cart)= 0.00005719 RMS(Int)= 0.00654570 - Iteration 94 RMS(Cart)= 0.00005624 RMS(Int)= 0.00649445 - Iteration 95 RMS(Cart)= 0.00005532 RMS(Int)= 0.00644405 - Iteration 96 RMS(Cart)= 0.00005442 RMS(Int)= 0.00639448 - Iteration 97 RMS(Cart)= 0.00005354 RMS(Int)= 0.00634573 - Iteration 98 RMS(Cart)= 0.00005268 RMS(Int)= 0.00629776 - Iteration 99 RMS(Cart)= 0.00005185 RMS(Int)= 0.00625056 - Iteration100 RMS(Cart)= 0.00005104 RMS(Int)= 0.00620411 - New curvilinear step not converged. - ITry= 2 IFail=1 DXMaxC= 4.78D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.08183151 RMS(Int)= 0.09454643 - Iteration 2 RMS(Cart)= 0.06436454 RMS(Int)= 0.04499114 - Iteration 3 RMS(Cart)= 0.00882014 RMS(Int)= 0.03502876 - Iteration 4 RMS(Cart)= 0.00698861 RMS(Int)= 0.02750475 - Iteration 5 RMS(Cart)= 0.00608611 RMS(Int)= 0.02115909 - Iteration 6 RMS(Cart)= 0.00560125 RMS(Int)= 0.01548129 - Iteration 7 RMS(Cart)= 0.00530780 RMS(Int)= 0.01028538 - Iteration 8 RMS(Cart)= 0.00501954 RMS(Int)= 0.00568519 - Iteration 9 RMS(Cart)= 0.00453855 RMS(Int)= 0.00219058 - Iteration 10 RMS(Cart)= 0.00337248 RMS(Int)= 0.00071095 - Iteration 11 RMS(Cart)= 0.00048287 RMS(Int)= 0.00056787 - Iteration 12 RMS(Cart)= 0.00000820 RMS(Int)= 0.00056784 - Iteration 13 RMS(Cart)= 0.00000002 RMS(Int)= 0.00056784 - ITry= 3 IFail=0 DXMaxC= 4.47D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47316 0.00046 0.00000 0.00026 0.00021 2.47337 - R2 1.83757 -0.00008 0.00000 -0.00006 -0.00005 1.83751 - R3 5.18242 -0.00009 0.00000 -0.10353 -0.08283 5.09959 - R4 2.87874 0.00001 0.00000 -0.00003 -0.00003 2.87872 - R5 2.05989 0.00002 0.00000 0.00006 0.00005 2.05994 - R6 2.05840 -0.00002 0.00000 0.00049 0.00039 2.05879 - R7 2.05918 -0.00002 0.00000 -0.00017 -0.00014 2.05904 - R8 2.05964 0.00002 0.00000 0.00011 0.00009 2.05973 - R9 2.05974 -0.00001 0.00000 0.00001 0.00001 2.05975 - R10 2.05770 0.00012 0.00000 -0.00024 -0.00019 2.05751 - A1 1.84102 0.00059 0.00000 0.01706 0.01122 1.85224 - A2 1.28883 -0.00038 0.00000 0.00317 0.00012 1.28895 - A3 3.12598 0.00028 0.00000 0.01705 0.01413 3.14011 - A4 1.94442 -0.00004 0.00000 0.00055 0.00044 1.94486 - A5 1.93680 0.00004 0.00000 0.00032 0.00026 1.93706 - A6 1.93866 0.00001 0.00000 -0.00189 -0.00151 1.93715 - A7 1.88286 -0.00002 0.00000 -0.00136 -0.00109 1.88177 - A8 1.88272 0.00002 0.00000 0.00285 0.00228 1.88500 - A9 1.87563 -0.00002 0.00000 -0.00043 -0.00035 1.87528 - A10 1.94110 -0.00003 0.00000 0.00136 0.00109 1.94218 - A11 1.94116 -0.00006 0.00000 -0.00045 -0.00036 1.94080 - A12 1.93350 0.00019 0.00000 -0.00240 -0.00192 1.93158 - A13 1.87922 0.00003 0.00000 -0.00189 -0.00151 1.87771 - A14 1.88253 -0.00003 0.00000 0.00695 0.00556 1.88809 - A15 1.88388 -0.00010 0.00000 -0.00348 -0.00279 1.88109 - A16 2.01690 0.00045 0.00000 0.25757 0.20606 2.22296 - D1 0.71781 -0.00002 0.00000 0.72003 0.57667 1.29448 - D2 2.01207 0.00010 0.00000 -0.17487 -0.13925 1.87282 - D3 2.73280 0.00003 0.00000 0.54445 0.43491 -3.11547 - D4 1.06260 0.00001 0.00000 0.00860 0.00688 1.06948 - D5 -1.03184 0.00003 0.00000 0.01037 0.00830 -1.02354 - D6 -3.12709 0.00007 0.00000 0.01666 0.01333 -3.11376 - D7 -1.03576 0.00003 0.00000 0.00974 0.00779 -1.02797 - D8 -3.13020 0.00005 0.00000 0.01151 0.00921 -3.12099 - D9 1.05774 0.00010 0.00000 0.01780 0.01424 1.07198 - D10 -3.12115 0.00001 0.00000 0.01131 0.00905 -3.11210 - D11 1.06759 0.00004 0.00000 0.01308 0.01047 1.07806 - D12 -1.02765 0.00008 0.00000 0.01937 0.01549 -1.01216 - D13 -0.90004 0.00002 0.00000 0.35228 0.28183 -0.61821 - D14 1.22813 0.00008 0.00000 0.35699 0.28559 1.51373 - D15 -3.02917 0.00004 0.00000 0.35658 0.28526 -2.74392 - Item Value Threshold Converged? - Maximum Force 0.000586 0.000450 NO - RMS Force 0.000165 0.000300 YES - Maximum Displacement 0.446791 0.001800 NO - RMS Displacement 0.189997 0.001200 NO - Predicted change in Energy=-1.686632D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:32:22 2019, MaxMem= 671088640 cpu: 2.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.551331 -0.499965 -0.524084 - 2 8 0 1.429707 0.780224 -0.280334 - 3 6 0 -1.897879 0.118439 -0.364057 - 4 6 0 -1.548324 -0.387767 1.029558 - 5 1 0 -2.964573 0.022112 -0.566888 - 6 1 0 -1.361190 -0.442045 -1.128750 - 7 1 0 -1.626917 1.167688 -0.477539 - 8 1 0 -1.790195 -1.444946 1.138603 - 9 1 0 -2.099138 0.156861 1.796389 - 10 1 0 2.286274 -0.586148 -1.154905 - 11 1 0 -0.485715 -0.260023 1.229555 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308851 0.000000 - 3 C 3.507860 3.393788 0.000000 - 4 C 3.469042 3.456688 1.523351 0.000000 - 5 H 4.546183 4.468394 1.090072 2.173109 0.000000 - 6 H 2.975190 3.162730 1.089464 2.167086 1.761240 - 7 H 3.589498 3.087389 1.089597 2.167247 1.763420 - 8 H 3.850105 4.163236 2.171118 1.089963 2.537740 - 9 H 4.375150 4.141752 2.170141 1.089975 2.520360 - 10 H 0.972370 1.834544 4.316134 4.417621 5.318565 - 11 H 2.698588 2.651551 2.162646 1.088786 3.074336 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756681 0.000000 - 8 H 2.516097 3.076432 0.000000 - 9 H 3.075661 2.532886 1.758952 0.000000 - 10 H 3.650403 4.341409 4.755556 5.337981 0.000000 - 11 H 2.522140 2.500974 1.764648 1.760178 3.670958 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.80D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.725344 -0.242830 0.528534 - 2 8 0 -1.622922 0.232483 -0.686652 - 3 6 0 1.620440 0.748005 0.169292 - 4 6 0 1.644225 -0.746546 -0.124559 - 5 1 0 2.611355 1.117936 0.432911 - 6 1 0 0.949607 0.972088 0.997967 - 7 1 0 1.270193 1.310340 -0.695768 - 8 1 0 1.965671 -1.316052 0.747424 - 9 1 0 2.330174 -0.977121 -0.939637 - 10 1 0 -2.583640 0.064074 0.867121 - 11 1 0 0.654781 -1.097240 -0.413468 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7485158 2.5881635 2.5010555 - Leave Link 202 at Thu May 23 14:32:22 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 120.9220821382 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:32:22 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.21D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:32:23 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:32:23 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.997410 0.071688 -0.005737 0.000520 Ang= 8.25 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.653135958464 - Leave Link 401 at Thu May 23 14:32:23 2019, MaxMem= 671088640 cpu: 11.6 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.681492236660 - DIIS: error= 1.41D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.681492236660 IErMin= 1 ErrMin= 1.41D-02 - ErrMax= 1.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-02 BMatP= 9.43D-02 - IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.42D-03 MaxDP=3.30D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.546180935831 Delta-E= 0.135311300829 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.80D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.681492236660 IErMin= 1 ErrMin= 1.41D-02 - ErrMax= 4.80D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.72D-01 BMatP= 9.43D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.891D+00 0.109D+00 - Coeff: 0.891D+00 0.109D+00 - Gap= 0.478 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=5.94D-04 MaxDP=1.39D-02 DE= 1.35D-01 OVMax= 1.37D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.709440037010 Delta-E= -0.163259101179 Rises=F Damp=F - DIIS: error= 4.17D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.709440037010 IErMin= 3 ErrMin= 4.17D-03 - ErrMax= 4.17D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.27D-03 BMatP= 9.43D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.819D-01 0.789D-01 0.100D+01 - Coeff: -0.819D-01 0.789D-01 0.100D+01 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.84D-04 MaxDP=3.68D-03 DE=-1.63D-01 OVMax= 1.50D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711836417483 Delta-E= -0.002396380473 Rises=F Damp=F - DIIS: error= 1.58D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711836417483 IErMin= 4 ErrMin= 1.58D-03 - ErrMax= 1.58D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-03 BMatP= 8.27D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.407D-01 0.129D-01 0.318D+00 0.709D+00 - Coeff: -0.407D-01 0.129D-01 0.318D+00 0.709D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=4.90D-05 MaxDP=1.80D-03 DE=-2.40D-03 OVMax= 9.47D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711999260696 Delta-E= -0.000162843212 Rises=F Damp=F - DIIS: error= 9.31D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711999260696 IErMin= 5 ErrMin= 9.31D-04 - ErrMax= 9.31D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.09D-04 BMatP= 1.03D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.126D-01-0.305D-02 0.522D-01 0.417D+00 0.546D+00 - Coeff: -0.126D-01-0.305D-02 0.522D-01 0.417D+00 0.546D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.36D-05 MaxDP=1.01D-03 DE=-1.63D-04 OVMax= 2.23D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.712068822308 Delta-E= -0.000069561612 Rises=F Damp=F - DIIS: error= 2.71D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712068822308 IErMin= 6 ErrMin= 2.71D-04 - ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.41D-05 BMatP= 4.09D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.220D-02-0.189D-02-0.375D-01-0.311D-02 0.115D+00 0.925D+00 - Coeff: 0.220D-02-0.189D-02-0.375D-01-0.311D-02 0.115D+00 0.925D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.15D-05 MaxDP=5.09D-04 DE=-6.96D-05 OVMax= 1.73D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.712077165800 Delta-E= -0.000008343493 Rises=F Damp=F - DIIS: error= 7.44D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712077165800 IErMin= 7 ErrMin= 7.44D-05 - ErrMax= 7.44D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.34D-06 BMatP= 1.41D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.892D-03 0.529D-03-0.100D-02-0.319D-01-0.941D-01-0.750D-01 - Coeff-Com: 0.120D+01 - Coeff: 0.892D-03 0.529D-03-0.100D-02-0.319D-01-0.941D-01-0.750D-01 - Coeff: 0.120D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.38D-06 MaxDP=4.01D-04 DE=-8.34D-06 OVMax= 1.79D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 8 Pass 1 IDiag 1: - E= -230.712075668663 Delta-E= 0.000001497137 Rises=F Damp=F - DIIS: error= 4.74D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712075668663 IErMin= 1 ErrMin= 4.74D-05 - ErrMax= 4.74D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-06 BMatP= 1.28D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.38D-06 MaxDP=4.01D-04 DE= 1.50D-06 OVMax= 1.13D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712076747857 Delta-E= -0.000001079194 Rises=F Damp=F - DIIS: error= 4.81D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712076747857 IErMin= 1 ErrMin= 4.74D-05 - ErrMax= 4.81D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.97D-07 BMatP= 1.28D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.169D+00 0.831D+00 - Coeff: 0.169D+00 0.831D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.67D-06 MaxDP=1.68D-04 DE=-1.08D-06 OVMax= 8.19D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712077295177 Delta-E= -0.000000547319 Rises=F Damp=F - DIIS: error= 3.94D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712077295177 IErMin= 3 ErrMin= 3.94D-05 - ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.69D-07 BMatP= 4.97D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.200D+00 0.590D+00 0.609D+00 - Coeff: -0.200D+00 0.590D+00 0.609D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.47D-06 MaxDP=1.22D-04 DE=-5.47D-07 OVMax= 8.02D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712077804107 Delta-E= -0.000000508931 Rises=F Damp=F - DIIS: error= 3.57D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712077804107 IErMin= 4 ErrMin= 3.57D-05 - ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-07 BMatP= 4.97D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.415D-01-0.838D+00-0.742D+00 0.254D+01 - Coeff: 0.415D-01-0.838D+00-0.742D+00 0.254D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.99D-06 MaxDP=3.87D-04 DE=-5.09D-07 OVMax= 2.41D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712078819894 Delta-E= -0.000001015787 Rises=F Damp=F - DIIS: error= 2.42D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712078819894 IErMin= 5 ErrMin= 2.42D-05 - ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.95D-08 BMatP= 1.76D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.861D-01-0.435D+00-0.363D+00 0.565D+00 0.115D+01 - Coeff: 0.861D-01-0.435D+00-0.363D+00 0.565D+00 0.115D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.25D-06 MaxDP=2.17D-04 DE=-1.02D-06 OVMax= 1.49D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712079216144 Delta-E= -0.000000396250 Rises=F Damp=F - DIIS: error= 1.65D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712079216144 IErMin= 6 ErrMin= 1.65D-05 - ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.43D-08 BMatP= 7.95D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.491D-01 0.700D+00 0.844D+00-0.229D+01-0.148D+00 0.194D+01 - Coeff: -0.491D-01 0.700D+00 0.844D+00-0.229D+01-0.148D+00 0.194D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.10D-06 MaxDP=2.59D-04 DE=-3.96D-07 OVMax= 1.80D-03 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712079493596 Delta-E= -0.000000277452 Rises=F Damp=F - DIIS: error= 6.38D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712079493596 IErMin= 7 ErrMin= 6.38D-06 - ErrMax= 6.38D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.63D-09 BMatP= 4.43D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.382D-01 0.238D+00 0.323D+00-0.586D+00-0.477D+00 0.278D+00 - Coeff-Com: 0.126D+01 - Coeff: -0.382D-01 0.238D+00 0.323D+00-0.586D+00-0.477D+00 0.278D+00 - Coeff: 0.126D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.63D-06 MaxDP=1.35D-04 DE=-2.77D-07 OVMax= 9.21D-04 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712079543570 Delta-E= -0.000000049974 Rises=F Damp=F - DIIS: error= 1.70D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712079543570 IErMin= 8 ErrMin= 1.70D-06 - ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-09 BMatP= 9.63D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.666D-02-0.108D+00-0.972D-01 0.320D+00 0.366D-02-0.304D+00 - Coeff-Com: 0.887D-01 0.109D+01 - Coeff: 0.666D-02-0.108D+00-0.972D-01 0.320D+00 0.366D-02-0.304D+00 - Coeff: 0.887D-01 0.109D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.03D-07 MaxDP=2.45D-05 DE=-5.00D-08 OVMax= 1.70D-04 - - Cycle 16 Pass 1 IDiag 1: - E= -230.712079545790 Delta-E= -0.000000002220 Rises=F Damp=F - DIIS: error= 5.05D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712079545790 IErMin= 9 ErrMin= 5.05D-07 - ErrMax= 5.05D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.32D-10 BMatP= 1.05D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.712D-02-0.698D-01-0.693D-01 0.180D+00 0.699D-01-0.146D+00 - Coeff-Com: -0.141D+00 0.369D+00 0.800D+00 - Coeff: 0.712D-02-0.698D-01-0.693D-01 0.180D+00 0.699D-01-0.146D+00 - Coeff: -0.141D+00 0.369D+00 0.800D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.00D-07 MaxDP=4.65D-06 DE=-2.22D-09 OVMax= 3.11D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.712079545959 Delta-E= -0.000000000169 Rises=F Damp=F - DIIS: error= 2.49D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712079545959 IErMin=10 ErrMin= 2.49D-07 - ErrMax= 2.49D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.97D-11 BMatP= 2.32D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.124D-02 0.228D-01 0.247D-01-0.763D-01 0.504D-02 0.678D-01 - Coeff-Com: -0.244D-01-0.257D+00-0.281D-01 0.127D+01 - Coeff: -0.124D-02 0.228D-01 0.247D-01-0.763D-01 0.504D-02 0.678D-01 - Coeff: -0.244D-01-0.257D+00-0.281D-01 0.127D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.55D-08 MaxDP=1.77D-06 DE=-1.69D-10 OVMax= 1.23D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.712079545994 Delta-E= -0.000000000035 Rises=F Damp=F - DIIS: error= 9.01D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712079545994 IErMin=11 ErrMin= 9.01D-08 - ErrMax= 9.01D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-12 BMatP= 2.97D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.569D-03 0.576D-02 0.590D-02-0.151D-01-0.563D-02 0.125D-01 - Coeff-Com: 0.102D-01-0.290D-01-0.639D-01-0.513D-02 0.108D+01 - Coeff: -0.569D-03 0.576D-02 0.590D-02-0.151D-01-0.563D-02 0.125D-01 - Coeff: 0.102D-01-0.290D-01-0.639D-01-0.513D-02 0.108D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.32D-09 MaxDP=3.28D-07 DE=-3.47D-11 OVMax= 1.35D-06 - - SCF Done: E(UM062X) = -230.712079546 A.U. after 18 cycles - NFock= 18 Conv=0.63D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294953623037D+02 PE=-7.829834814637D+02 EE= 2.018539574759D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:33:08 2019, MaxMem= 671088640 cpu: 635.1 elap: 45.1 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.32D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670710544 working-precision words and 3261 shell-pairs - IPart= 0 NShTot= 3261 NBatch= 62 AvBLen= 52.6 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461800 working-precision words and 3383 shell-pairs - PRISM was handed 33461800 working-precision words and 3383 shell-pairs - PRISM was handed 33461800 working-precision words and 3383 shell-pairs - PRISM was handed 33461800 working-precision words and 3383 shell-pairs - PRISM was handed 33461800 working-precision words and 3383 shell-pairs - PRISM was handed 33461800 working-precision words and 3383 shell-pairs - PRISM was handed 33461800 working-precision words and 3383 shell-pairs - PRISM was handed 33461800 working-precision words and 3383 shell-pairs - PRISM was handed 33461800 working-precision words and 3383 shell-pairs - PRISM was handed 33461800 working-precision words and 3383 shell-pairs - PRISM was handed 33461800 working-precision words and 3383 shell-pairs - PRISM was handed 33461800 working-precision words and 3383 shell-pairs - PRISM was handed 33461800 working-precision words and 3383 shell-pairs - PRISM was handed 33461800 working-precision words and 3383 shell-pairs - PRISM was handed 33461800 working-precision words and 3383 shell-pairs - PRISM was handed 33461800 working-precision words and 3383 shell-pairs - PRISM was handed 33461800 working-precision words and 3383 shell-pairs - PRISM was handed 33461800 working-precision words and 3383 shell-pairs - PRISM was handed 33461800 working-precision words and 3383 shell-pairs - PRISM was handed 33461800 working-precision words and 3383 shell-pairs - IPart= 6 NShTot= 177 NBatch= 35 AvBLen= 5.1 - IPart= 5 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 19 NShTot= 149 NBatch= 21 AvBLen= 7.1 - IPart= 0 NShTot= 206 NBatch= 61 AvBLen= 3.4 - IPart= 2 NShTot= 192 NBatch= 49 AvBLen= 3.9 - IPart= 4 NShTot= 181 NBatch= 38 AvBLen= 4.8 - IPart= 1 NShTot= 201 NBatch= 56 AvBLen= 3.6 - IPart= 15 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 3 NShTot= 190 NBatch= 47 AvBLen= 4.0 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 10 NShTot= 164 NBatch= 26 AvBLen= 6.3 - IPart= 7 NShTot= 171 NBatch= 29 AvBLen= 5.9 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 12 NShTot= 159 NBatch= 26 AvBLen= 6.1 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 11 NShTot= 161 NBatch= 26 AvBLen= 6.2 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33476097 working-precision words and 3117 shell-pairs - PRISM was handed 33476097 working-precision words and 3117 shell-pairs - PRISM was handed 33476097 working-precision words and 3117 shell-pairs - PRISM was handed 33476097 working-precision words and 3117 shell-pairs - PRISM was handed 33476097 working-precision words and 3117 shell-pairs - PRISM was handed 33476097 working-precision words and 3117 shell-pairs - PRISM was handed 33476097 working-precision words and 3117 shell-pairs - PRISM was handed 33476097 working-precision words and 3117 shell-pairs - PRISM was handed 33476097 working-precision words and 3117 shell-pairs - PRISM was handed 33476097 working-precision words and 3117 shell-pairs - PRISM was handed 33476097 working-precision words and 3117 shell-pairs - PRISM was handed 33476097 working-precision words and 3117 shell-pairs - PRISM was handed 33476097 working-precision words and 3117 shell-pairs - PRISM was handed 33476097 working-precision words and 3117 shell-pairs - PRISM was handed 33476097 working-precision words and 3117 shell-pairs - PRISM was handed 33476097 working-precision words and 3117 shell-pairs - PRISM was handed 33476097 working-precision words and 3117 shell-pairs - PRISM was handed 33476097 working-precision words and 3117 shell-pairs - PRISM was handed 33476097 working-precision words and 3117 shell-pairs - PRISM was handed 33476097 working-precision words and 3117 shell-pairs - IPart= 10 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 16 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 11 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 0 NShTot= 2090 NBatch= 190 AvBLen= 11.0 - IPart= 17 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 12 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 9 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 18 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 3 NShTot= 1958 NBatch= 178 AvBLen= 11.0 - IPart= 6 NShTot= 1771 NBatch= 161 AvBLen= 11.0 - IPart= 19 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 7 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 15 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 8 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 14 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 1 NShTot= 2013 NBatch= 183 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.559041453463D-01 Y= 8.946516522514D-02 Z= 5.590984495464D-01 - I= 1 X= -8.268048824295D-01 Y= -4.810400768732D+00 Z= 8.379310818791D+00 - I= 2 X= -2.145971342733D+00 Y= 3.944157174465D+00 Z= -1.062042420781D+01 - I= 3 X= 2.496699247348D+00 Y= 2.427674836425D+00 Z= 5.785981981839D-01 - I= 4 X= 2.548771598116D+00 Y= -2.332317128586D+00 Z= -3.749453335118D-01 - I= 5 X= 2.694228025811D+00 Y= 1.262107266834D+00 Z= 7.264408900042D-01 - I= 6 X= -1.318552340720D+00 Y= 1.029960193602D+00 Z= 2.237166473810D+00 - I= 7 X= -6.235478769756D-01 Y= 1.852429239571D+00 Z= -2.115973642931D+00 - I= 8 X= 1.032837871080D+00 Y= -1.808028489272D+00 Z= 2.099961202042D+00 - I= 9 X= 1.916074107976D+00 Y= -9.540890897228D-01 Z= -2.077208158126D+00 - I= 10 X= -3.658343709155D+00 Y= 8.727889275707D-01 Z= 2.049206360204D+00 - I= 11 X= -2.115390698317D+00 Y= -1.484282162155D+00 Z= -8.821326006547D-01 - Leave Link 701 at Thu May 23 14:33:09 2019, MaxMem= 671088640 cpu: 4.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:33:09 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732930 working-precision words and 3264 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5328480 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471733 working-precision words and 3264 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471733 working-precision words and 3264 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471733 working-precision words and 3264 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471733 working-precision words and 3264 shell-pairs - PrismC was handed 33471733 working-precision words and 3264 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471733 working-precision words and 3264 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471733 working-precision words and 3264 shell-pairs - PrismC was handed 33471733 working-precision words and 3264 shell-pairs - PrismC was handed 33471733 working-precision words and 3264 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471733 working-precision words and 3264 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471733 working-precision words and 3264 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471733 working-precision words and 3264 shell-pairs - PrismC was handed 33471733 working-precision words and 3264 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471733 working-precision words and 3264 shell-pairs - PrismC was handed 33471733 working-precision words and 3264 shell-pairs - PrismC was handed 33471733 working-precision words and 3264 shell-pairs - PrismC was handed 33471733 working-precision words and 3264 shell-pairs - PrismC was handed 33471733 working-precision words and 3264 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471733 working-precision words and 3264 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471733 working-precision words and 3264 shell-pairs - IPart= 0 NShTot= 195499 NShNF= 195499 NShFF= 0 MinMC= 7 - NShCPU= 195499 NBCPU= 4720 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 176967 NShNF= 176967 NShFF= 0 MinMC= 7 - NShCPU= 176967 NBCPU= 3825 AvBCPU= 46.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 171289 NShNF= 171289 NShFF= 0 MinMC= 7 - NShCPU= 171289 NBCPU= 4406 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 282344 NShNF= 282344 NShFF= 0 MinMC= 7 - NShCPU= 282344 NBCPU= 6471 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 229595 NShNF= 229595 NShFF= 0 MinMC= 7 - NShCPU= 229595 NBCPU= 4999 AvBCPU= 45.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 209379 NShNF= 209379 NShFF= 0 MinMC= 7 - NShCPU= 209379 NBCPU= 5485 AvBCPU= 38.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 210227 NShNF= 210227 NShFF= 0 MinMC= 7 - NShCPU= 210227 NBCPU= 4823 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 232005 NShNF= 232005 NShFF= 0 MinMC= 7 - NShCPU= 232005 NBCPU= 5108 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 233646 NShNF= 233646 NShFF= 0 MinMC= 7 - NShCPU= 233646 NBCPU= 5337 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 224038 NShNF= 224038 NShFF= 0 MinMC= 7 - NShCPU= 224038 NBCPU= 5168 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 185536 NShNF= 185536 NShFF= 0 MinMC= 7 - NShCPU= 185536 NBCPU= 4449 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 289062 NShNF= 289062 NShFF= 0 MinMC= 7 - NShCPU= 289062 NBCPU= 6558 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 144477 NShNF= 144477 NShFF= 0 MinMC= 7 - NShCPU= 144477 NBCPU= 3906 AvBCPU= 37.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 168644 NShNF= 168644 NShFF= 0 MinMC= 7 - NShCPU= 168644 NBCPU= 4410 AvBCPU= 38.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 223203 NShNF= 223203 NShFF= 0 MinMC= 7 - NShCPU= 223203 NBCPU= 5375 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 234188 NShNF= 234188 NShFF= 0 MinMC= 7 - NShCPU= 234188 NBCPU= 5181 AvBCPU= 45.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 148047 NShNF= 148047 NShFF= 0 MinMC= 7 - NShCPU= 148047 NBCPU= 3915 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 240767 NShNF= 240767 NShFF= 0 MinMC= 7 - NShCPU= 240767 NBCPU= 5059 AvBCPU= 47.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 248867 NShNF= 248867 NShFF= 0 MinMC= 7 - NShCPU= 248867 NBCPU= 5308 AvBCPU= 46.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 171338 NShNF= 171338 NShFF= 0 MinMC= 7 - NShCPU= 171338 NBCPU= 4352 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5735425 LenVP= 33471734 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 1 10452 of 12102 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11511 of 12826 points in 12 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 11229 of 12866 points in 12 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11521 of 12432 points in 12 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9990 of 10950 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11774 of 12902 points in 13 batches and 92 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9469 of 10564 points in 10 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11126 of 12966 points in 13 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 13426 of 14104 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11088 of 12304 points in 12 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10218 of 10634 points in 10 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9422 of 9882 points in 8 batches and 38 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10022 of 10676 points in 11 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 13094 of 15324 points in 14 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 9270 of 9440 points in 8 batches and 32 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9497 of 10072 points in 10 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 19913 of 22644 points in 21 batches and 120 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10495 of 11294 points in 10 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10182 of 11076 points in 12 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11472 of 12600 points in 10 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.559041453463D-01 Y= 8.946516522514D-02 Z= 5.590984495464D-01 - I= 1 X= -1.139274821108D-03 Y= 5.397253250932D-04 Z= -6.725716227685D-05 - I= 2 X= 5.508644243171D-04 Y= -2.070698437051D-04 Z= -7.827633631070D-04 - I= 3 X= 1.806738083374D-04 Y= 1.667193697297D-04 Z= 1.293891354179D-04 - I= 4 X= -2.036678342305D-04 Y= 5.959028182234D-05 Z= 2.359119873662D-04 - I= 5 X= 1.049673657425D-04 Y= -8.580552378890D-05 Z= 2.057301489211D-05 - I= 6 X= 3.198692725843D-04 Y= -1.582544434897D-05 Z= -1.863255020238D-04 - I= 7 X= -7.362296591695D-05 Y= -1.445950062462D-05 Z= 4.511433470489D-05 - I= 8 X= 1.603807812753D-04 Y= 1.285149075070D-05 Z= 1.919247483650D-05 - I= 9 X= 6.904951852515D-07 Y= -1.160425531430D-04 Z= 2.375631695362D-05 - I= 10 X= 1.275411000248D-04 Y= -5.566821741927D-04 Z= 8.194216705677D-04 - I= 11 X= -2.842162614991D-05 Y= 2.169985724609D-04 Z= -2.570129071975D-04 - Leave Link 703 at Thu May 23 14:33:13 2019, MaxMem= 671088640 cpu: 81.7 elap: 4.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.55904145D-01 8.94651652D-02 5.59098450D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001139275 0.000539725 -0.000067257 - 2 8 0.000550864 -0.000207070 -0.000782763 - 3 6 0.000180674 0.000166719 0.000129389 - 4 6 -0.000203668 0.000059590 0.000235912 - 5 1 0.000104967 -0.000085806 0.000020573 - 6 1 0.000319869 -0.000015825 -0.000186326 - 7 1 -0.000073623 -0.000014460 0.000045114 - 8 1 0.000160381 0.000012851 0.000019192 - 9 1 0.000000690 -0.000116043 0.000023756 - 10 1 0.000127541 -0.000556682 0.000819422 - 11 1 -0.000028422 0.000216999 -0.000257013 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001139275 RMS 0.000350164 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000982418 -0.000397084 0.000686261 - 2 8 0.000427778 -0.000536534 -0.000698703 - 3 6 0.000223781 0.000037189 0.000160372 - 4 6 -0.000166076 0.000160961 0.000217248 - 5 1 0.000083098 0.000067238 -0.000085894 - 6 1 0.000292626 -0.000133800 -0.000183717 - 7 1 -0.000071440 0.000041889 0.000028397 - 8 1 0.000159877 0.000019236 -0.000018022 - 9 1 -0.000024840 0.000079293 -0.000084418 - 10 1 0.000053079 0.000994297 -0.000078552 - 11 1 0.000004534 -0.000332684 0.000057029 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000994297 RMS 0.000350164 - Final forces over variables, Energy=-2.30712080D+02: - 4.60983237D-04-7.51195343D-05-8.90553470D-05 8.51125026D-06 - 1.99122681D-05-2.05516606D-05-2.19239387D-05 1.55074064D-05 - -5.00056277D-06 1.18897352D-04 5.86376122D-04-3.76325392D-04 - 2.79862812D-04-4.43476124D-05 4.42087894D-05 1.29314023D-05 - -1.80405611D-05 2.16459428D-05-1.68830976D-05-2.51655526D-05 - -5.85026713D-05 1.87310973D-04 2.67705868D-05-3.43861771D-05 - -1.02187077D-04 4.53661608D-04-2.43414219D-05 9.86540843D-05 - 2.72573654D-05 7.52568888D-06 2.98976422D-05 7.24122895D-05 - 3.02536716D-05 5.26256250D-05 9.51402722D-05 1.38225087D-05 - 3.61944620D-05 7.87091093D-05 2.13715256D-05 8.34528798D-05 - 4.41503384D-05 - Leave Link 716 at Thu May 23 14:33:13 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001937276 RMS 0.000462431 - Search for a saddle point. - Step number 67 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 66 67 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00668 0.00002 0.00185 0.00401 0.00834 - Eigenvalues --- 0.02380 0.02601 0.03696 0.04520 0.04558 - Eigenvalues --- 0.04684 0.09050 0.11520 0.11916 0.12593 - Eigenvalues --- 0.13515 0.16178 0.17345 0.29849 0.33727 - Eigenvalues --- 0.33923 0.34301 0.34903 0.35159 0.36643 - Eigenvalues --- 0.48692 0.52859 - Eigenvectors required to have negative eigenvalues: - D3 D1 D15 D14 D13 - 1 0.45652 0.39378 -0.37230 -0.36814 -0.36212 - A3 A16 R3 D2 A1 - 1 0.27692 -0.27117 0.18623 0.13965 0.12571 - RFO step: Lambda0=1.712721731D-06 Lambda=-2.04165235D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.06574390 RMS(Int)= 0.01781741 - Iteration 2 RMS(Cart)= 0.00479881 RMS(Int)= 0.00118024 - Iteration 3 RMS(Cart)= 0.00003415 RMS(Int)= 0.00019603 - Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00019603 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019603 - ITry= 1 IFail=0 DXMaxC= 1.63D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47337 -0.00070 0.00000 -0.00012 -0.00012 2.47325 - R2 1.83751 0.00000 0.00000 -0.00008 -0.00008 1.83743 - R3 5.09959 -0.00032 0.00000 0.04639 0.04639 5.14598 - R4 2.87872 -0.00004 0.00000 0.00028 0.00028 2.87900 - R5 2.05994 -0.00007 0.00000 -0.00003 -0.00003 2.05990 - R6 2.05879 0.00034 0.00000 -0.00004 -0.00004 2.05875 - R7 2.05904 0.00002 0.00000 0.00005 0.00005 2.05909 - R8 2.05973 -0.00006 0.00000 -0.00025 -0.00025 2.05948 - R9 2.05975 -0.00001 0.00000 -0.00007 -0.00007 2.05968 - R10 2.05751 -0.00052 0.00000 0.00014 0.00014 2.05764 - A1 1.85224 -0.00083 0.00000 -0.01272 -0.01184 1.84040 - A2 1.28895 0.00080 0.00000 0.00849 0.00937 1.29832 - A3 3.14011 -0.00012 0.00000 -0.01612 -0.01627 3.12384 - A4 1.94486 0.00020 0.00000 0.00036 0.00036 1.94522 - A5 1.93706 -0.00012 0.00000 0.00079 0.00079 1.93785 - A6 1.93715 -0.00004 0.00000 -0.00085 -0.00085 1.93630 - A7 1.88177 0.00001 0.00000 0.00075 0.00075 1.88252 - A8 1.88500 -0.00009 0.00000 -0.00060 -0.00060 1.88440 - A9 1.87528 0.00003 0.00000 -0.00047 -0.00047 1.87481 - A10 1.94218 0.00028 0.00000 0.00202 0.00202 1.94420 - A11 1.94080 0.00026 0.00000 -0.00160 -0.00160 1.93920 - A12 1.93158 -0.00127 0.00000 -0.00154 -0.00154 1.93004 - A13 1.87771 -0.00005 0.00000 0.00179 0.00179 1.87950 - A14 1.88809 0.00028 0.00000 -0.00023 -0.00023 1.88786 - A15 1.88109 0.00055 0.00000 -0.00040 -0.00040 1.88069 - A16 2.22296 -0.00194 0.00000 -0.06244 -0.06244 2.16052 - D1 1.29448 0.00016 0.00000 0.11123 0.11123 1.40571 - D2 1.87282 -0.00034 0.00000 -0.09616 -0.09614 1.77667 - D3 -3.11547 -0.00016 0.00000 0.01956 0.01954 -3.09593 - D4 1.06948 0.00019 0.00000 -0.00919 -0.00919 1.06029 - D5 -1.02354 -0.00011 0.00000 -0.01174 -0.01174 -1.03528 - D6 -3.11376 -0.00013 0.00000 -0.00917 -0.00917 -3.12293 - D7 -1.02797 0.00012 0.00000 -0.01092 -0.01092 -1.03888 - D8 -3.12099 -0.00018 0.00000 -0.01346 -0.01346 -3.13445 - D9 1.07198 -0.00020 0.00000 -0.01089 -0.01090 1.06108 - D10 -3.11210 0.00018 0.00000 -0.01029 -0.01029 -3.12239 - D11 1.07806 -0.00011 0.00000 -0.01284 -0.01283 1.06523 - D12 -1.01216 -0.00013 0.00000 -0.01027 -0.01027 -1.02242 - D13 -0.61821 0.00016 0.00000 0.06855 0.06855 -0.54966 - D14 1.51373 -0.00010 0.00000 0.06995 0.06995 1.58367 - D15 -2.74392 0.00027 0.00000 0.07171 0.07171 -2.67220 - Item Value Threshold Converged? - Maximum Force 0.001937 0.000450 NO - RMS Force 0.000462 0.000300 NO - Maximum Displacement 0.162565 0.001800 NO - RMS Displacement 0.069824 0.001200 NO - Predicted change in Energy=-1.070023D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:33:13 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.496976 -0.487394 -0.546078 - 2 8 0 1.343702 0.793352 -0.324444 - 3 6 0 -1.836382 0.110883 -0.359540 - 4 6 0 -1.559581 -0.396065 1.050224 - 5 1 0 -2.894500 0.034517 -0.610085 - 6 1 0 -1.276017 -0.461550 -1.097914 - 7 1 0 -1.540892 1.154550 -0.463126 - 8 1 0 -1.834648 -1.445235 1.156587 - 9 1 0 -2.125140 0.171125 1.789413 - 10 1 0 2.222589 -0.553795 -1.189894 - 11 1 0 -0.502728 -0.295959 1.292403 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308788 0.000000 - 3 C 3.391755 3.252680 0.000000 - 4 C 3.449502 3.425417 1.523500 0.000000 - 5 H 4.422844 4.315064 1.090054 2.173484 0.000000 - 6 H 2.827486 3.005988 1.089442 2.167762 1.761689 - 7 H 3.454200 2.910426 1.089625 2.166792 1.763044 - 8 H 3.862155 4.160124 2.172591 1.089831 2.536549 - 9 H 4.359803 4.109552 2.169103 1.089936 2.523522 - 10 H 0.972328 1.826541 4.196013 4.398616 5.183328 - 11 H 2.723137 2.685162 2.161728 1.088858 3.073963 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756386 0.000000 - 8 H 2.522396 3.077116 0.000000 - 9 H 3.075377 2.526341 1.759965 0.000000 - 10 H 3.501030 4.196477 4.770934 5.320200 0.000000 - 11 H 2.517739 2.502727 1.764453 1.759945 3.695352 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 5.52D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.692283 -0.283998 0.511320 - 2 8 0 -1.572128 0.248633 -0.678131 - 3 6 0 1.520701 0.754816 0.192567 - 4 6 0 1.666921 -0.725475 -0.136689 - 5 1 0 2.475559 1.195731 0.479026 - 6 1 0 0.822910 0.905203 1.015583 - 7 1 0 1.138418 1.308507 -0.664504 - 8 1 0 2.030693 -1.289668 0.721849 - 9 1 0 2.370275 -0.877906 -0.955235 - 10 1 0 -2.557731 0.011831 0.841331 - 11 1 0 0.709430 -1.146830 -0.438822 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8145371 2.7045081 2.6032424 - Leave Link 202 at Thu May 23 14:33:13 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.9578633300 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:33:13 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:33:13 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:33:13 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999825 -0.015502 0.003230 -0.009963 Ang= -2.14 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652941683957 - Leave Link 401 at Thu May 23 14:33:14 2019, MaxMem= 671088640 cpu: 13.7 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.710141326157 - DIIS: error= 4.71D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.710141326157 IErMin= 1 ErrMin= 4.71D-03 - ErrMax= 4.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-03 BMatP= 5.91D-03 - IDIUse=3 WtCom= 9.53D-01 WtEn= 4.71D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.009 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.52D-04 MaxDP=3.17D-03 OVMax= 1.50D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.712082177299 Delta-E= -0.001940851142 Rises=F Damp=F - DIIS: error= 6.88D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712082177299 IErMin= 2 ErrMin= 6.88D-04 - ErrMax= 6.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 5.91D-03 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.88D-03 - Coeff-Com: -0.134D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.133D+00 0.113D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.83D-05 MaxDP=8.58D-04 DE=-1.94D-03 OVMax= 3.81D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712171952685 Delta-E= -0.000089775386 Rises=F Damp=F - DIIS: error= 2.19D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712171952685 IErMin= 3 ErrMin= 2.19D-04 - ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-05 BMatP= 1.57D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 - Coeff-Com: -0.446D-01 0.294D+00 0.750D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.445D-01 0.294D+00 0.751D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.01D-05 MaxDP=4.40D-04 DE=-8.98D-05 OVMax= 1.42D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.712176323810 Delta-E= -0.000004371125 Rises=F Damp=F - DIIS: error= 1.80D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712176323810 IErMin= 4 ErrMin= 1.80D-04 - ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 2.52D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 - Coeff-Com: 0.938D-02-0.135D+00 0.492D+00 0.634D+00 - Coeff-En: 0.000D+00 0.000D+00 0.166D+00 0.834D+00 - Coeff: 0.936D-02-0.134D+00 0.491D+00 0.634D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.46D-06 MaxDP=3.20D-04 DE=-4.37D-06 OVMax= 1.24D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -230.712186815941 Delta-E= -0.000010492131 Rises=F Damp=F - DIIS: error= 4.97D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712186815941 IErMin= 1 ErrMin= 4.97D-05 - ErrMax= 4.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 1.42D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.46D-06 MaxDP=3.20D-04 DE=-1.05D-05 OVMax= 1.20D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712187961724 Delta-E= -0.000001145783 Rises=F Damp=F - DIIS: error= 4.38D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712187961724 IErMin= 2 ErrMin= 4.38D-05 - ErrMax= 4.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-07 BMatP= 1.42D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.249D+00 0.751D+00 - Coeff: 0.249D+00 0.751D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.56D-06 MaxDP=1.38D-04 DE=-1.15D-06 OVMax= 7.98D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712188533116 Delta-E= -0.000000571392 Rises=F Damp=F - DIIS: error= 4.09D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712188533116 IErMin= 3 ErrMin= 4.09D-05 - ErrMax= 4.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-07 BMatP= 6.25D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.154D+00 0.397D+00 0.757D+00 - Coeff: -0.154D+00 0.397D+00 0.757D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.84D-06 MaxDP=1.32D-04 DE=-5.71D-07 OVMax= 9.54D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712189123678 Delta-E= -0.000000590562 Rises=F Damp=F - DIIS: error= 3.72D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712189123678 IErMin= 4 ErrMin= 3.72D-05 - ErrMax= 3.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 4.30D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.132D+00-0.149D+00 0.204D+00 0.108D+01 - Coeff: -0.132D+00-0.149D+00 0.204D+00 0.108D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.60D-06 MaxDP=1.82D-04 DE=-5.91D-07 OVMax= 1.25D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712189744499 Delta-E= -0.000000620821 Rises=F Damp=F - DIIS: error= 3.21D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712189744499 IErMin= 5 ErrMin= 3.21D-05 - ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 2.19D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.115D+00-0.600D+00-0.865D+00 0.608D+00 0.174D+01 - Coeff: 0.115D+00-0.600D+00-0.865D+00 0.608D+00 0.174D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.19D-06 MaxDP=3.93D-04 DE=-6.21D-07 OVMax= 2.87D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712190715838 Delta-E= -0.000000971339 Rises=F Damp=F - DIIS: error= 1.89D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712190715838 IErMin= 6 ErrMin= 1.89D-05 - ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-08 BMatP= 1.48D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.316D-01 0.545D+00 0.576D+00-0.104D+01-0.133D+01 0.228D+01 - Coeff: -0.316D-01 0.545D+00 0.576D+00-0.104D+01-0.133D+01 0.228D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.59D-06 MaxDP=3.25D-04 DE=-9.71D-07 OVMax= 2.32D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712191074616 Delta-E= -0.000000358778 Rises=F Damp=F - DIIS: error= 5.74D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712191074616 IErMin= 7 ErrMin= 5.74D-06 - ErrMax= 5.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-09 BMatP= 4.38D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.387D-01 0.261D+00 0.339D+00-0.335D+00-0.688D+00 0.287D+00 - Coeff-Com: 0.118D+01 - Coeff: -0.387D-01 0.261D+00 0.339D+00-0.335D+00-0.688D+00 0.287D+00 - Coeff: 0.118D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.27D-06 MaxDP=1.14D-04 DE=-3.59D-07 OVMax= 7.95D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712191107205 Delta-E= -0.000000032589 Rises=F Damp=F - DIIS: error= 9.99D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712191107205 IErMin= 8 ErrMin= 9.99D-07 - ErrMax= 9.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 6.38D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.215D-02-0.471D-01-0.523D-01 0.901D-01 0.123D+00-0.213D+00 - Coeff-Com: 0.136D-01 0.108D+01 - Coeff: 0.215D-02-0.471D-01-0.523D-01 0.901D-01 0.123D+00-0.213D+00 - Coeff: 0.136D-01 0.108D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.79D-07 MaxDP=1.35D-05 DE=-3.26D-08 OVMax= 9.44D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712191107769 Delta-E= -0.000000000564 Rises=F Damp=F - DIIS: error= 3.45D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712191107769 IErMin= 9 ErrMin= 3.45D-07 - ErrMax= 3.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-11 BMatP= 2.86D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.348D-02-0.354D-01-0.429D-01 0.565D-01 0.929D-01-0.968D-01 - Coeff-Com: -0.777D-01 0.386D+00 0.714D+00 - Coeff: 0.348D-02-0.354D-01-0.429D-01 0.565D-01 0.929D-01-0.968D-01 - Coeff: -0.777D-01 0.386D+00 0.714D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.26D-08 MaxDP=8.13D-07 DE=-5.64D-10 OVMax= 5.42D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712191107790 Delta-E= -0.000000000021 Rises=F Damp=F - DIIS: error= 7.93D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712191107790 IErMin=10 ErrMin= 7.93D-08 - ErrMax= 7.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-12 BMatP= 5.52D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.361D-03-0.338D-03-0.112D-02-0.511D-03 0.655D-03 0.823D-02 - Coeff-Com: -0.150D-01-0.654D-01 0.120D+00 0.953D+00 - Coeff: 0.361D-03-0.338D-03-0.112D-02-0.511D-03 0.655D-03 0.823D-02 - Coeff: -0.150D-01-0.654D-01 0.120D+00 0.953D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.02D-09 MaxDP=2.55D-07 DE=-2.11D-11 OVMax= 1.39D-06 - - SCF Done: E(UM062X) = -230.712191108 A.U. after 14 cycles - NFock= 14 Conv=0.80D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294980467789D+02 PE=-7.850594823164D+02 EE= 2.028913810997D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:33:51 2019, MaxMem= 671088640 cpu: 518.7 elap: 36.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 8.02D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709570 working-precision words and 3271 shell-pairs - IPart= 0 NShTot= 3271 NBatch= 60 AvBLen= 54.5 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461433 working-precision words and 3387 shell-pairs - PRISM was handed 33461433 working-precision words and 3387 shell-pairs - PRISM was handed 33461433 working-precision words and 3387 shell-pairs - PRISM was handed 33461433 working-precision words and 3387 shell-pairs - PRISM was handed 33461433 working-precision words and 3387 shell-pairs - PRISM was handed 33461433 working-precision words and 3387 shell-pairs - PRISM was handed 33461433 working-precision words and 3387 shell-pairs - PRISM was handed 33461433 working-precision words and 3387 shell-pairs - PRISM was handed 33461433 working-precision words and 3387 shell-pairs - PRISM was handed 33461433 working-precision words and 3387 shell-pairs - PRISM was handed 33461433 working-precision words and 3387 shell-pairs - PRISM was handed 33461433 working-precision words and 3387 shell-pairs - PRISM was handed 33461433 working-precision words and 3387 shell-pairs - PRISM was handed 33461433 working-precision words and 3387 shell-pairs - PRISM was handed 33461433 working-precision words and 3387 shell-pairs - PRISM was handed 33461433 working-precision words and 3387 shell-pairs - PRISM was handed 33461433 working-precision words and 3387 shell-pairs - PRISM was handed 33461433 working-precision words and 3387 shell-pairs - PRISM was handed 33461433 working-precision words and 3387 shell-pairs - PRISM was handed 33461433 working-precision words and 3387 shell-pairs - IPart= 7 NShTot= 170 NBatch= 29 AvBLen= 5.9 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 1 NShTot= 201 NBatch= 56 AvBLen= 3.6 - IPart= 4 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 0 NShTot= 208 NBatch= 62 AvBLen= 3.4 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 5 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 10 NShTot= 163 NBatch= 26 AvBLen= 6.3 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 11 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475365 working-precision words and 3148 shell-pairs - PRISM was handed 33475365 working-precision words and 3148 shell-pairs - PRISM was handed 33475365 working-precision words and 3148 shell-pairs - PRISM was handed 33475365 working-precision words and 3148 shell-pairs - PRISM was handed 33475365 working-precision words and 3148 shell-pairs - PRISM was handed 33475365 working-precision words and 3148 shell-pairs - PRISM was handed 33475365 working-precision words and 3148 shell-pairs - PRISM was handed 33475365 working-precision words and 3148 shell-pairs - PRISM was handed 33475365 working-precision words and 3148 shell-pairs - PRISM was handed 33475365 working-precision words and 3148 shell-pairs - PRISM was handed 33475365 working-precision words and 3148 shell-pairs - PRISM was handed 33475365 working-precision words and 3148 shell-pairs - PRISM was handed 33475365 working-precision words and 3148 shell-pairs - PRISM was handed 33475365 working-precision words and 3148 shell-pairs - PRISM was handed 33475365 working-precision words and 3148 shell-pairs - PRISM was handed 33475365 working-precision words and 3148 shell-pairs - PRISM was handed 33475365 working-precision words and 3148 shell-pairs - PRISM was handed 33475365 working-precision words and 3148 shell-pairs - PRISM was handed 33475365 working-precision words and 3148 shell-pairs - PRISM was handed 33475365 working-precision words and 3148 shell-pairs - IPart= 1 NShTot= 2035 NBatch= 185 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 0 NShTot= 2090 NBatch= 190 AvBLen= 11.0 - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 2 NShTot= 2013 NBatch= 183 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 13 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 3 NShTot= 1914 NBatch= 174 AvBLen= 11.0 - IPart= 14 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.644613475484D-01 Y= 6.251449843431D-02 Z= 5.440318135327D-01 - I= 1 X= -9.939325647553D-01 Y= -5.315261256339D+00 Z= 8.208519263539D+00 - I= 2 X= -2.156064278683D+00 Y= 4.378267319271D+00 Z= -1.045027599819D+01 - I= 3 X= 2.543060697054D+00 Y= 2.460146178961D+00 Z= 6.713742602564D-01 - I= 4 X= 2.708965813254D+00 Y= -2.277711352267D+00 Z= -3.998959014531D-01 - I= 5 X= 2.613830187292D+00 Y= 1.447868123384D+00 Z= 7.999386591369D-01 - I= 6 X= -1.398158369778D+00 Y= 8.590976204825D-01 Z= 2.246597797914D+00 - I= 7 X= -7.260064216342D-01 Y= 1.844665697220D+00 Z= -2.087988236743D+00 - I= 8 X= 1.165687575849D+00 Y= -1.791802619014D+00 Z= 2.059169489435D+00 - I= 9 X= 1.985165583391D+00 Y= -7.519175080622D-01 Z= -2.100013258406D+00 - I= 10 X= -3.731628679033D+00 Y= 8.056389806799D-01 Z= 1.980629565261D+00 - I= 11 X= -2.010919542955D+00 Y= -1.658991184315D+00 Z= -9.280556407530D-01 - Leave Link 701 at Thu May 23 14:33:51 2019, MaxMem= 671088640 cpu: 5.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:33:51 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732045 working-precision words and 3275 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5364450 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471285 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471285 working-precision words and 3275 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471285 working-precision words and 3275 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471285 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471285 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471285 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471285 working-precision words and 3275 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471285 working-precision words and 3275 shell-pairs - PrismC was handed 33471285 working-precision words and 3275 shell-pairs - PrismC was handed 33471285 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471285 working-precision words and 3275 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471285 working-precision words and 3275 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471285 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471285 working-precision words and 3275 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471285 working-precision words and 3275 shell-pairs - PrismC was handed 33471285 working-precision words and 3275 shell-pairs - PrismC was handed 33471285 working-precision words and 3275 shell-pairs - PrismC was handed 33471285 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471285 working-precision words and 3275 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471285 working-precision words and 3275 shell-pairs - IPart= 13 NShTot= 303981 NShNF= 303981 NShFF= 0 MinMC= 7 - NShCPU= 303981 NBCPU= 6780 AvBCPU= 44.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 316461 NShNF= 316461 NShFF= 0 MinMC= 7 - NShCPU= 316461 NBCPU= 6944 AvBCPU= 45.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 195526 NShNF= 195526 NShFF= 0 MinMC= 7 - NShCPU= 195526 NBCPU= 4745 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 176900 NShNF= 176900 NShFF= 0 MinMC= 7 - NShCPU= 176900 NBCPU= 4297 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 176140 NShNF= 176140 NShFF= 0 MinMC= 7 - NShCPU= 176140 NBCPU= 4848 AvBCPU= 36.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 237568 NShNF= 237568 NShFF= 0 MinMC= 7 - NShCPU= 237568 NBCPU= 5391 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 169035 NShNF= 169035 NShFF= 0 MinMC= 7 - NShCPU= 169035 NBCPU= 4478 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 290210 NShNF= 290210 NShFF= 0 MinMC= 7 - NShCPU= 290210 NBCPU= 7101 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 228072 NShNF= 228072 NShFF= 0 MinMC= 7 - NShCPU= 228072 NBCPU= 5030 AvBCPU= 45.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 169057 NShNF= 169057 NShFF= 0 MinMC= 7 - NShCPU= 169057 NBCPU= 4063 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 228389 NShNF= 228389 NShFF= 0 MinMC= 7 - NShCPU= 228389 NBCPU= 5239 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 181600 NShNF= 181600 NShFF= 0 MinMC= 7 - NShCPU= 181600 NBCPU= 4659 AvBCPU= 39.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 198128 NShNF= 198128 NShFF= 0 MinMC= 7 - NShCPU= 198128 NBCPU= 4745 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 189725 NShNF= 189725 NShFF= 0 MinMC= 7 - NShCPU= 189725 NBCPU= 4413 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 183660 NShNF= 183660 NShFF= 0 MinMC= 7 - NShCPU= 183660 NBCPU= 4419 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 226771 NShNF= 226771 NShFF= 0 MinMC= 7 - NShCPU= 226771 NBCPU= 4702 AvBCPU= 48.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 233823 NShNF= 233823 NShFF= 0 MinMC= 7 - NShCPU= 233823 NBCPU= 4617 AvBCPU= 50.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 253964 NShNF= 253964 NShFF= 0 MinMC= 7 - NShCPU= 253964 NBCPU= 5539 AvBCPU= 45.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 195593 NShNF= 195593 NShFF= 0 MinMC= 7 - NShCPU= 195593 NBCPU= 5287 AvBCPU= 37.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 134559 NShNF= 134559 NShFF= 0 MinMC= 7 - NShCPU= 134559 NBCPU= 3606 AvBCPU= 37.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5771265 LenVP= 33471286 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 6 9741 of 11132 points in 11 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10336 of 11328 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11163 of 12418 points in 12 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 9334 of 10318 points in 9 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9369 of 10072 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 13693 of 14202 points in 14 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 12229 of 14748 points in 15 batches and 91 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9262 of 9882 points in 8 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9968 of 10676 points in 11 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 17798 of 20762 points in 18 batches and 100 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 8588 of 8920 points in 7 batches and 41 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10604 of 11126 points in 9 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 12107 of 13338 points in 13 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 19596 of 22076 points in 20 batches and 112 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 9896 of 10044 points in 9 batches and 38 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10066 of 10564 points in 8 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9820 of 10844 points in 13 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10350 of 11062 points in 9 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11497 of 12516 points in 12 batches and 91 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 9701 of 11328 points in 11 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.644613475484D-01 Y= 6.251449843431D-02 Z= 5.440318135327D-01 - I= 1 X= 4.532307554334D-04 Y= -2.116480641572D-04 Z= 2.756531026371D-04 - I= 2 X= -3.130377534686D-04 Y= 5.671725228940D-05 Z= 3.568161487095D-04 - I= 3 X= -1.863870393186D-04 Y= -3.712845358184D-05 Z= 8.674359583793D-05 - I= 4 X= 9.510088298637D-05 Y= -4.254605357001D-04 Z= 3.963095337711D-04 - I= 5 X= -3.248253076293D-06 Y= 2.869600885136D-05 Z= -4.054629852368D-05 - I= 6 X= 9.500562563480D-05 Y= 1.521380093372D-05 Z= -1.721050064702D-04 - I= 7 X= -3.469859777572D-05 Y= 5.438561079729D-05 Z= -6.130058448495D-05 - I= 8 X= 9.585977518367D-05 Y= -1.282525042501D-05 Z= -2.447317027698D-05 - I= 9 X= -5.892403265739D-05 Y= 5.898583834618D-05 Z= -6.806226315437D-05 - I= 10 X= -1.833696872535D-04 Y= 1.791370987900D-04 Z= -5.329048421081D-04 - I= 11 X= 4.046832435733D-05 Y= 2.939266939059D-04 Z= -2.161302159387D-04 - Leave Link 703 at Thu May 23 14:33:56 2019, MaxMem= 671088640 cpu: 94.5 elap: 4.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.64461348D-01 6.25144984D-02 5.44031814D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000453231 -0.000211648 0.000275653 - 2 8 -0.000313038 0.000056717 0.000356816 - 3 6 -0.000186387 -0.000037128 0.000086744 - 4 6 0.000095101 -0.000425461 0.000396310 - 5 1 -0.000003248 0.000028696 -0.000040546 - 6 1 0.000095006 0.000015214 -0.000172105 - 7 1 -0.000034699 0.000054386 -0.000061301 - 8 1 0.000095860 -0.000012825 -0.000024473 - 9 1 -0.000058924 0.000058986 -0.000068062 - 10 1 -0.000183370 0.000179137 -0.000532905 - 11 1 0.000040468 0.000293927 -0.000216130 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000532905 RMS 0.000213254 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000403618 0.000375599 -0.000149049 - 2 8 -0.000255277 0.000251916 0.000316069 - 3 6 -0.000181427 0.000080496 0.000065174 - 4 6 0.000013622 0.000565950 -0.000163210 - 5 1 0.000000937 -0.000049683 0.000002949 - 6 1 0.000080516 -0.000147622 -0.000102968 - 7 1 -0.000024319 -0.000082899 0.000021353 - 8 1 0.000086650 -0.000007563 -0.000048858 - 9 1 -0.000046972 -0.000092688 0.000028044 - 10 1 -0.000174920 -0.000558631 -0.000083882 - 11 1 0.000097571 -0.000334874 0.000114378 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000565950 RMS 0.000213254 - Final forces over variables, Energy=-2.30712191D+02: - -6.95167611D-04 3.17066435D-06-3.24375586D-04-4.32499663D-05 - -7.14212518D-05 3.41413210D-04 2.02315278D-05-5.56241828D-05 - -7.44853150D-06-5.23793040D-04-8.29107853D-04 7.96403320D-04 - -1.20867447D-04 1.98311444D-04-1.19559177D-04-3.89732486D-05 - 1.34653035D-05-8.99676768D-05 3.30305470D-05 2.81005901D-04 - 2.61268452D-04-1.26838856D-03-5.33241527D-05 2.75582302D-04 - 5.48134319D-04-1.93727600D-03 1.55490450D-04-3.44873737D-04 - -1.56975415D-04 1.89213453D-04-1.07739702D-04-1.28167554D-04 - 1.19852422D-04-1.77100733D-04-1.97528585D-04 1.82457343D-04 - -1.14495812D-04-1.34923664D-04 1.64108420D-04-1.01033438D-04 - 2.65329067D-04 - Leave Link 716 at Thu May 23 14:33:56 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000453590 RMS 0.000154469 - Search for a saddle point. - Step number 68 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 67 68 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00680 -0.00032 0.00200 0.00422 0.00818 - Eigenvalues --- 0.02352 0.02590 0.03694 0.04520 0.04558 - Eigenvalues --- 0.04684 0.09049 0.11520 0.11917 0.12724 - Eigenvalues --- 0.13536 0.16177 0.17353 0.29849 0.33728 - Eigenvalues --- 0.33923 0.34301 0.34903 0.35159 0.36644 - Eigenvalues --- 0.48702 0.52870 - Eigenvectors required to have negative eigenvalues: - D3 D1 D15 D14 D13 - 1 0.47044 0.45202 -0.33774 -0.33284 -0.32789 - A3 A16 R3 A1 D2 - 1 0.28916 -0.27202 0.21317 0.11845 0.09566 - Eigenvalue 2 is -3.17D-04 should be greater than 0.000000 Eigenvector: - D1 D13 D14 D15 D3 - 1 0.58548 0.39452 0.39028 0.38404 0.37182 - D2 A16 R3 A3 D6 - 1 -0.20727 0.11821 -0.05498 0.02498 -0.02292 - RFO step: Lambda0=3.620371239D-06 Lambda=-3.30047046D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.02660251 RMS(Int)= 0.09575628 - Iteration 2 RMS(Cart)= 0.02048685 RMS(Int)= 0.07910905 - Iteration 3 RMS(Cart)= 0.01014361 RMS(Int)= 0.07135074 - Iteration 4 RMS(Cart)= 0.00772162 RMS(Int)= 0.06546638 - Iteration 5 RMS(Cart)= 0.00612983 RMS(Int)= 0.06065415 - Iteration 6 RMS(Cart)= 0.00516516 RMS(Int)= 0.05647504 - Iteration 7 RMS(Cart)= 0.00440606 RMS(Int)= 0.05287598 - Iteration 8 RMS(Cart)= 0.00377019 RMS(Int)= 0.04981908 - Iteration 9 RMS(Cart)= 0.00328001 RMS(Int)= 0.04717351 - Iteration 10 RMS(Cart)= 0.00289039 RMS(Int)= 0.04485012 - Iteration 11 RMS(Cart)= 0.00257304 RMS(Int)= 0.04278519 - Iteration 12 RMS(Cart)= 0.00230984 RMS(Int)= 0.04093137 - Iteration 13 RMS(Cart)= 0.00208769 RMS(Int)= 0.03925220 - Iteration 14 RMS(Cart)= 0.00189765 RMS(Int)= 0.03771863 - Iteration 15 RMS(Cart)= 0.00173274 RMS(Int)= 0.03630634 - Iteration 16 RMS(Cart)= 0.00158783 RMS(Int)= 0.03499335 - Iteration 17 RMS(Cart)= 0.00145839 RMS(Int)= 0.03375673 - Iteration 18 RMS(Cart)= 0.00134075 RMS(Int)= 0.03256417 - Iteration 19 RMS(Cart)= 0.00122946 RMS(Int)= 0.03133859 - Iteration 20 RMS(Cart)= 0.00111390 RMS(Int)= 0.02942187 - Iteration 21 RMS(Cart)= 0.00090040 RMS(Int)= 0.68080389 - New curvilinear step failed, DQL= 4.37D+00 SP=-8.50D-01. - ITry= 1 IFail=1 DXMaxC= 2.41D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.03266637 RMS(Int)= 0.07831258 - Iteration 2 RMS(Cart)= 0.01399994 RMS(Int)= 0.06756000 - Iteration 3 RMS(Cart)= 0.00770149 RMS(Int)= 0.06168242 - Iteration 4 RMS(Cart)= 0.00586056 RMS(Int)= 0.05708571 - Iteration 5 RMS(Cart)= 0.00484105 RMS(Int)= 0.05323224 - Iteration 6 RMS(Cart)= 0.00407585 RMS(Int)= 0.05001743 - Iteration 7 RMS(Cart)= 0.00350548 RMS(Int)= 0.04727178 - Iteration 8 RMS(Cart)= 0.00306403 RMS(Int)= 0.04488523 - Iteration 9 RMS(Cart)= 0.00271221 RMS(Int)= 0.04278222 - Iteration 10 RMS(Cart)= 0.00242542 RMS(Int)= 0.04090853 - Iteration 11 RMS(Cart)= 0.00218727 RMS(Int)= 0.03922396 - Iteration 12 RMS(Cart)= 0.00198654 RMS(Int)= 0.03769783 - Iteration 13 RMS(Cart)= 0.00181512 RMS(Int)= 0.03630621 - Iteration 14 RMS(Cart)= 0.00166718 RMS(Int)= 0.03503007 - Iteration 15 RMS(Cart)= 0.00153852 RMS(Int)= 0.03385400 - Iteration 16 RMS(Cart)= 0.00142504 RMS(Int)= 0.03276541 - Iteration 17 RMS(Cart)= 0.00132484 RMS(Int)= 0.03175378 - Iteration 18 RMS(Cart)= 0.00123558 RMS(Int)= 0.03081031 - Iteration 19 RMS(Cart)= 0.00115561 RMS(Int)= 0.02992747 - Iteration 20 RMS(Cart)= 0.00108356 RMS(Int)= 0.02909884 - Iteration 21 RMS(Cart)= 0.00101832 RMS(Int)= 0.02831879 - Iteration 22 RMS(Cart)= 0.00095896 RMS(Int)= 0.02758240 - Iteration 23 RMS(Cart)= 0.00090470 RMS(Int)= 0.02688522 - Iteration 24 RMS(Cart)= 0.00085487 RMS(Int)= 0.02622319 - Iteration 25 RMS(Cart)= 0.00080889 RMS(Int)= 0.02559242 - Iteration 26 RMS(Cart)= 0.00076622 RMS(Int)= 0.02498899 - Iteration 27 RMS(Cart)= 0.00072637 RMS(Int)= 0.02440852 - Iteration 28 RMS(Cart)= 0.00068883 RMS(Int)= 0.02384527 - Iteration 29 RMS(Cart)= 0.00065296 RMS(Int)= 0.02328969 - Iteration 30 RMS(Cart)= 0.00061783 RMS(Int)= 0.02271883 - Iteration 31 RMS(Cart)= 0.00058118 RMS(Int)= 0.02202024 - Iteration 32 RMS(Cart)= 0.00053233 RMS(Int)= 0.68219859 - New curvilinear step failed, DQL= 4.39D+00 SP=-9.13D-01. - ITry= 2 IFail=1 DXMaxC= 2.34D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.03986657 RMS(Int)= 0.05989259 - Iteration 2 RMS(Cart)= 0.00626700 RMS(Int)= 0.05506533 - Iteration 3 RMS(Cart)= 0.00500001 RMS(Int)= 0.05125530 - Iteration 4 RMS(Cart)= 0.00414244 RMS(Int)= 0.04812516 - Iteration 5 RMS(Cart)= 0.00352168 RMS(Int)= 0.04548091 - Iteration 6 RMS(Cart)= 0.00305190 RMS(Int)= 0.04320081 - Iteration 7 RMS(Cart)= 0.00268437 RMS(Int)= 0.04120341 - Iteration 8 RMS(Cart)= 0.00238925 RMS(Int)= 0.03943159 - Iteration 9 RMS(Cart)= 0.00214727 RMS(Int)= 0.03784376 - Iteration 10 RMS(Cart)= 0.00194542 RMS(Int)= 0.03640875 - Iteration 11 RMS(Cart)= 0.00177460 RMS(Int)= 0.03510255 - Iteration 12 RMS(Cart)= 0.00162827 RMS(Int)= 0.03390632 - Iteration 13 RMS(Cart)= 0.00150158 RMS(Int)= 0.03280502 - Iteration 14 RMS(Cart)= 0.00139098 RMS(Int)= 0.03178639 - Iteration 15 RMS(Cart)= 0.00129357 RMS(Int)= 0.03084039 - Iteration 16 RMS(Cart)= 0.00120721 RMS(Int)= 0.02995864 - Iteration 17 RMS(Cart)= 0.00113008 RMS(Int)= 0.02913413 - Iteration 18 RMS(Cart)= 0.00106096 RMS(Int)= 0.02836085 - Iteration 19 RMS(Cart)= 0.00099865 RMS(Int)= 0.02763368 - Iteration 20 RMS(Cart)= 0.00094220 RMS(Int)= 0.02694821 - Iteration 21 RMS(Cart)= 0.00089086 RMS(Int)= 0.02630061 - Iteration 22 RMS(Cart)= 0.00084398 RMS(Int)= 0.02568754 - Iteration 23 RMS(Cart)= 0.00080103 RMS(Int)= 0.02510606 - Iteration 24 RMS(Cart)= 0.00076156 RMS(Int)= 0.02455359 - Iteration 25 RMS(Cart)= 0.00072517 RMS(Int)= 0.02402781 - Iteration 26 RMS(Cart)= 0.00069154 RMS(Int)= 0.02352669 - Iteration 27 RMS(Cart)= 0.00066037 RMS(Int)= 0.02304839 - Iteration 28 RMS(Cart)= 0.00063142 RMS(Int)= 0.02259127 - Iteration 29 RMS(Cart)= 0.00060446 RMS(Int)= 0.02215384 - Iteration 30 RMS(Cart)= 0.00057931 RMS(Int)= 0.02173476 - Iteration 31 RMS(Cart)= 0.00055581 RMS(Int)= 0.02133282 - Iteration 32 RMS(Cart)= 0.00053380 RMS(Int)= 0.02094692 - Iteration 33 RMS(Cart)= 0.00051315 RMS(Int)= 0.02057604 - Iteration 34 RMS(Cart)= 0.00049374 RMS(Int)= 0.02021927 - Iteration 35 RMS(Cart)= 0.00047548 RMS(Int)= 0.01987575 - Iteration 36 RMS(Cart)= 0.00045827 RMS(Int)= 0.01954472 - Iteration 37 RMS(Cart)= 0.00044202 RMS(Int)= 0.01922546 - Iteration 38 RMS(Cart)= 0.00042667 RMS(Int)= 0.01891732 - Iteration 39 RMS(Cart)= 0.00041214 RMS(Int)= 0.01861967 - Iteration 40 RMS(Cart)= 0.00039838 RMS(Int)= 0.01833196 - Iteration 41 RMS(Cart)= 0.00038532 RMS(Int)= 0.01805367 - Iteration 42 RMS(Cart)= 0.00037292 RMS(Int)= 0.01778430 - Iteration 43 RMS(Cart)= 0.00036113 RMS(Int)= 0.01752341 - Iteration 44 RMS(Cart)= 0.00034990 RMS(Int)= 0.01727057 - Iteration 45 RMS(Cart)= 0.00033921 RMS(Int)= 0.01702539 - Iteration 46 RMS(Cart)= 0.00032902 RMS(Int)= 0.01678748 - Iteration 47 RMS(Cart)= 0.00031929 RMS(Int)= 0.01655651 - Iteration 48 RMS(Cart)= 0.00030999 RMS(Int)= 0.01633215 - Iteration 49 RMS(Cart)= 0.00030110 RMS(Int)= 0.01611409 - Iteration 50 RMS(Cart)= 0.00029259 RMS(Int)= 0.01590203 - Iteration 51 RMS(Cart)= 0.00028444 RMS(Int)= 0.01569569 - Iteration 52 RMS(Cart)= 0.00027662 RMS(Int)= 0.01549482 - Iteration 53 RMS(Cart)= 0.00026912 RMS(Int)= 0.01529916 - Iteration 54 RMS(Cart)= 0.00026191 RMS(Int)= 0.01510845 - Iteration 55 RMS(Cart)= 0.00025498 RMS(Int)= 0.01492248 - Iteration 56 RMS(Cart)= 0.00024831 RMS(Int)= 0.01474099 - Iteration 57 RMS(Cart)= 0.00024188 RMS(Int)= 0.01456376 - Iteration 58 RMS(Cart)= 0.00023567 RMS(Int)= 0.01439055 - Iteration 59 RMS(Cart)= 0.00022968 RMS(Int)= 0.01422112 - Iteration 60 RMS(Cart)= 0.00022388 RMS(Int)= 0.01405519 - Iteration 61 RMS(Cart)= 0.00021826 RMS(Int)= 0.01389247 - Iteration 62 RMS(Cart)= 0.00021280 RMS(Int)= 0.01373259 - Iteration 63 RMS(Cart)= 0.00020747 RMS(Int)= 0.01357506 - Iteration 64 RMS(Cart)= 0.00020226 RMS(Int)= 0.01341920 - Iteration 65 RMS(Cart)= 0.00019711 RMS(Int)= 0.01326385 - Iteration 66 RMS(Cart)= 0.00019196 RMS(Int)= 0.01310675 - Iteration 67 RMS(Cart)= 0.00018671 RMS(Int)= 0.01294201 - Iteration 68 RMS(Cart)= 0.00018099 RMS(Int)= 0.01274236 - Iteration 69 RMS(Cart)= 0.00017334 RMS(Int)= 0.68713272 - New curvilinear step failed, DQL= 4.41D+00 SP=-9.69D-01. - ITry= 3 IFail=1 DXMaxC= 2.30D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.04343175 RMS(Int)= 0.04530827 - Iteration 2 RMS(Cart)= 0.00395870 RMS(Int)= 0.04240055 - Iteration 3 RMS(Cart)= 0.00332220 RMS(Int)= 0.03997431 - Iteration 4 RMS(Cart)= 0.00284387 RMS(Int)= 0.03790663 - Iteration 5 RMS(Cart)= 0.00247307 RMS(Int)= 0.03611498 - Iteration 6 RMS(Cart)= 0.00217868 RMS(Int)= 0.03454126 - Iteration 7 RMS(Cart)= 0.00193987 RMS(Int)= 0.03314348 - Iteration 8 RMS(Cart)= 0.00174295 RMS(Int)= 0.03189024 - Iteration 9 RMS(Cart)= 0.00157820 RMS(Int)= 0.03075751 - Iteration 10 RMS(Cart)= 0.00143793 RMS(Int)= 0.02972707 - Iteration 11 RMS(Cart)= 0.00131871 RMS(Int)= 0.02878338 - Iteration 12 RMS(Cart)= 0.00121561 RMS(Int)= 0.02791453 - Iteration 13 RMS(Cart)= 0.00112563 RMS(Int)= 0.02711089 - Iteration 14 RMS(Cart)= 0.00104654 RMS(Int)= 0.02636445 - Iteration 15 RMS(Cart)= 0.00097657 RMS(Int)= 0.02566855 - Iteration 16 RMS(Cart)= 0.00091429 RMS(Int)= 0.02501756 - Iteration 17 RMS(Cart)= 0.00085854 RMS(Int)= 0.02440673 - Iteration 18 RMS(Cart)= 0.00080838 RMS(Int)= 0.02383198 - Iteration 19 RMS(Cart)= 0.00076306 RMS(Int)= 0.02328980 - Iteration 20 RMS(Cart)= 0.00072192 RMS(Int)= 0.02277715 - Iteration 21 RMS(Cart)= 0.00068443 RMS(Int)= 0.02229139 - Iteration 22 RMS(Cart)= 0.00065015 RMS(Int)= 0.02183020 - Iteration 23 RMS(Cart)= 0.00061870 RMS(Int)= 0.02139153 - Iteration 24 RMS(Cart)= 0.00058975 RMS(Int)= 0.02097358 - Iteration 25 RMS(Cart)= 0.00056303 RMS(Int)= 0.02057474 - Iteration 26 RMS(Cart)= 0.00053829 RMS(Int)= 0.02019357 - Iteration 27 RMS(Cart)= 0.00051534 RMS(Int)= 0.01982879 - Iteration 28 RMS(Cart)= 0.00049399 RMS(Int)= 0.01947925 - Iteration 29 RMS(Cart)= 0.00047409 RMS(Int)= 0.01914391 - Iteration 30 RMS(Cart)= 0.00045550 RMS(Int)= 0.01882182 - Iteration 31 RMS(Cart)= 0.00043811 RMS(Int)= 0.01851213 - Iteration 32 RMS(Cart)= 0.00042179 RMS(Int)= 0.01821406 - Iteration 33 RMS(Cart)= 0.00040647 RMS(Int)= 0.01792690 - Iteration 34 RMS(Cart)= 0.00039205 RMS(Int)= 0.01765000 - Iteration 35 RMS(Cart)= 0.00037846 RMS(Int)= 0.01738277 - Iteration 36 RMS(Cart)= 0.00036564 RMS(Int)= 0.01712465 - Iteration 37 RMS(Cart)= 0.00035352 RMS(Int)= 0.01687515 - Iteration 38 RMS(Cart)= 0.00034206 RMS(Int)= 0.01663380 - Iteration 39 RMS(Cart)= 0.00033119 RMS(Int)= 0.01640017 - Iteration 40 RMS(Cart)= 0.00032088 RMS(Int)= 0.01617386 - Iteration 41 RMS(Cart)= 0.00031109 RMS(Int)= 0.01595450 - Iteration 42 RMS(Cart)= 0.00030179 RMS(Int)= 0.01574175 - Iteration 43 RMS(Cart)= 0.00029293 RMS(Int)= 0.01553528 - Iteration 44 RMS(Cart)= 0.00028448 RMS(Int)= 0.01533481 - Iteration 45 RMS(Cart)= 0.00027643 RMS(Int)= 0.01514004 - Iteration 46 RMS(Cart)= 0.00026875 RMS(Int)= 0.01495072 - Iteration 47 RMS(Cart)= 0.00026140 RMS(Int)= 0.01476661 - Iteration 48 RMS(Cart)= 0.00025438 RMS(Int)= 0.01458747 - Iteration 49 RMS(Cart)= 0.00024766 RMS(Int)= 0.01441309 - Iteration 50 RMS(Cart)= 0.00024123 RMS(Int)= 0.01424328 - Iteration 51 RMS(Cart)= 0.00023506 RMS(Int)= 0.01407783 - Iteration 52 RMS(Cart)= 0.00022914 RMS(Int)= 0.01391657 - Iteration 53 RMS(Cart)= 0.00022346 RMS(Int)= 0.01375934 - Iteration 54 RMS(Cart)= 0.00021800 RMS(Int)= 0.01360596 - Iteration 55 RMS(Cart)= 0.00021276 RMS(Int)= 0.01345630 - Iteration 56 RMS(Cart)= 0.00020771 RMS(Int)= 0.01331021 - Iteration 57 RMS(Cart)= 0.00020286 RMS(Int)= 0.01316755 - Iteration 58 RMS(Cart)= 0.00019818 RMS(Int)= 0.01302819 - Iteration 59 RMS(Cart)= 0.00019368 RMS(Int)= 0.01289202 - Iteration 60 RMS(Cart)= 0.00018934 RMS(Int)= 0.01275893 - Iteration 61 RMS(Cart)= 0.00018515 RMS(Int)= 0.01262879 - Iteration 62 RMS(Cart)= 0.00018111 RMS(Int)= 0.01250150 - Iteration 63 RMS(Cart)= 0.00017721 RMS(Int)= 0.01237698 - Iteration 64 RMS(Cart)= 0.00017344 RMS(Int)= 0.01225512 - Iteration 65 RMS(Cart)= 0.00016979 RMS(Int)= 0.01213583 - Iteration 66 RMS(Cart)= 0.00016627 RMS(Int)= 0.01201903 - Iteration 67 RMS(Cart)= 0.00016286 RMS(Int)= 0.01190464 - Iteration 68 RMS(Cart)= 0.00015957 RMS(Int)= 0.01179258 - Iteration 69 RMS(Cart)= 0.00015637 RMS(Int)= 0.01168277 - Iteration 70 RMS(Cart)= 0.00015328 RMS(Int)= 0.01157514 - Iteration 71 RMS(Cart)= 0.00015029 RMS(Int)= 0.01146963 - Iteration 72 RMS(Cart)= 0.00014738 RMS(Int)= 0.01136617 - Iteration 73 RMS(Cart)= 0.00014456 RMS(Int)= 0.01126470 - Iteration 74 RMS(Cart)= 0.00014183 RMS(Int)= 0.01116515 - Iteration 75 RMS(Cart)= 0.00013918 RMS(Int)= 0.01106748 - Iteration 76 RMS(Cart)= 0.00013661 RMS(Int)= 0.01097162 - Iteration 77 RMS(Cart)= 0.00013411 RMS(Int)= 0.01087752 - Iteration 78 RMS(Cart)= 0.00013168 RMS(Int)= 0.01078514 - Iteration 79 RMS(Cart)= 0.00012932 RMS(Int)= 0.01069442 - Iteration 80 RMS(Cart)= 0.00012703 RMS(Int)= 0.01060531 - Iteration 81 RMS(Cart)= 0.00012480 RMS(Int)= 0.01051778 - Iteration 82 RMS(Cart)= 0.00012263 RMS(Int)= 0.01043178 - Iteration 83 RMS(Cart)= 0.00012052 RMS(Int)= 0.01034726 - Iteration 84 RMS(Cart)= 0.00011847 RMS(Int)= 0.01026420 - Iteration 85 RMS(Cart)= 0.00011647 RMS(Int)= 0.01018254 - Iteration 86 RMS(Cart)= 0.00011452 RMS(Int)= 0.01010225 - Iteration 87 RMS(Cart)= 0.00011263 RMS(Int)= 0.01002330 - Iteration 88 RMS(Cart)= 0.00011078 RMS(Int)= 0.00994565 - Iteration 89 RMS(Cart)= 0.00010898 RMS(Int)= 0.00986927 - Iteration 90 RMS(Cart)= 0.00010723 RMS(Int)= 0.00979412 - Iteration 91 RMS(Cart)= 0.00010552 RMS(Int)= 0.00972018 - Iteration 92 RMS(Cart)= 0.00010385 RMS(Int)= 0.00964742 - Iteration 93 RMS(Cart)= 0.00010222 RMS(Int)= 0.00957580 - Iteration 94 RMS(Cart)= 0.00010063 RMS(Int)= 0.00950530 - Iteration 95 RMS(Cart)= 0.00009908 RMS(Int)= 0.00943589 - Iteration 96 RMS(Cart)= 0.00009757 RMS(Int)= 0.00936754 - Iteration 97 RMS(Cart)= 0.00009609 RMS(Int)= 0.00930023 - Iteration 98 RMS(Cart)= 0.00009465 RMS(Int)= 0.00923394 - Iteration 99 RMS(Cart)= 0.00009324 RMS(Int)= 0.00916865 - Iteration100 RMS(Cart)= 0.00009187 RMS(Int)= 0.00910432 - New curvilinear step not converged. - ITry= 4 IFail=1 DXMaxC= 2.09D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.03397334 RMS(Int)= 0.04155082 - Iteration 2 RMS(Cart)= 0.00698729 RMS(Int)= 0.03623346 - Iteration 3 RMS(Cart)= 0.00586683 RMS(Int)= 0.03182720 - Iteration 4 RMS(Cart)= 0.00514503 RMS(Int)= 0.02799986 - Iteration 5 RMS(Cart)= 0.00467649 RMS(Int)= 0.02454639 - Iteration 6 RMS(Cart)= 0.00437199 RMS(Int)= 0.02133688 - Iteration 7 RMS(Cart)= 0.00418938 RMS(Int)= 0.01827717 - Iteration 8 RMS(Cart)= 0.00409885 RMS(Int)= 0.01529856 - Iteration 9 RMS(Cart)= 0.00407946 RMS(Int)= 0.01235170 - Iteration 10 RMS(Cart)= 0.00412251 RMS(Int)= 0.00940052 - Iteration 11 RMS(Cart)= 0.00422088 RMS(Int)= 0.00643338 - Iteration 12 RMS(Cart)= 0.00437460 RMS(Int)= 0.00351223 - Iteration 13 RMS(Cart)= 0.00439566 RMS(Int)= 0.00121995 - Iteration 14 RMS(Cart)= 0.00139450 RMS(Int)= 0.00045043 - Iteration 15 RMS(Cart)= 0.00005074 RMS(Int)= 0.00044857 - Iteration 16 RMS(Cart)= 0.00000040 RMS(Int)= 0.00044857 - ITry= 5 IFail=0 DXMaxC= 2.05D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47325 0.00033 0.00000 0.00026 0.00016 2.47341 - R2 1.83743 -0.00004 0.00000 -0.00006 -0.00004 1.83740 - R3 5.14598 -0.00008 0.00000 -0.06158 -0.03695 5.10904 - R4 2.87900 -0.00003 0.00000 -0.00080 -0.00048 2.87852 - R5 2.05990 0.00000 0.00000 -0.00004 -0.00002 2.05988 - R6 2.05875 0.00019 0.00000 0.00188 0.00113 2.05988 - R7 2.05909 -0.00009 0.00000 -0.00104 -0.00063 2.05847 - R8 2.05948 -0.00002 0.00000 0.00083 0.00050 2.05998 - R9 2.05968 -0.00001 0.00000 -0.00027 -0.00016 2.05952 - R10 2.05764 0.00009 0.00000 0.00094 0.00056 2.05821 - A1 1.84040 0.00045 0.00000 0.00748 0.00246 1.84286 - A2 1.29832 -0.00039 0.00000 0.00428 0.00054 1.29886 - A3 3.12384 0.00037 0.00000 0.02750 0.01631 3.14015 - A4 1.94522 -0.00002 0.00000 -0.00234 -0.00140 1.94382 - A5 1.93785 -0.00005 0.00000 -0.00086 -0.00051 1.93733 - A6 1.93630 0.00001 0.00000 0.00089 0.00053 1.93683 - A7 1.88252 0.00001 0.00000 -0.00142 -0.00086 1.88166 - A8 1.88440 0.00003 0.00000 0.00249 0.00150 1.88590 - A9 1.87481 0.00004 0.00000 0.00139 0.00084 1.87565 - A10 1.94420 -0.00018 0.00000 -0.00656 -0.00393 1.94027 - A11 1.93920 0.00005 0.00000 0.00368 0.00219 1.94139 - A12 1.93004 0.00035 0.00000 0.01077 0.00646 1.93649 - A13 1.87950 0.00002 0.00000 -0.00315 -0.00189 1.87761 - A14 1.88786 -0.00018 0.00000 -0.00657 -0.00393 1.88393 - A15 1.88069 -0.00007 0.00000 0.00146 0.00085 1.88154 - A16 2.16052 -0.00008 0.00000 0.09177 0.05506 2.21558 - D1 1.40571 -0.00001 0.00000 0.42024 0.25220 1.65791 - D2 1.77667 0.00012 0.00000 -0.13994 -0.08391 1.69276 - D3 -3.09593 0.00002 0.00000 0.27312 0.16382 -2.93211 - D4 1.06029 -0.00001 0.00000 -0.01724 -0.01034 1.04995 - D5 -1.03528 0.00006 0.00000 -0.01132 -0.00679 -1.04207 - D6 -3.12293 -0.00012 0.00000 -0.02263 -0.01359 -3.13652 - D7 -1.03888 0.00004 0.00000 -0.01327 -0.00796 -1.04685 - D8 -3.13445 0.00010 0.00000 -0.00736 -0.00441 -3.13886 - D9 1.06108 -0.00008 0.00000 -0.01867 -0.01121 1.04987 - D10 -3.12239 0.00002 0.00000 -0.01505 -0.00903 -3.13142 - D11 1.06523 0.00008 0.00000 -0.00913 -0.00547 1.05976 - D12 -1.02242 -0.00009 0.00000 -0.02044 -0.01227 -1.03470 - D13 -0.54966 0.00018 0.00000 0.31019 0.18612 -0.36354 - D14 1.58367 0.00006 0.00000 0.30453 0.18272 1.76639 - D15 -2.67220 -0.00005 0.00000 0.29820 0.17892 -2.49329 - Item Value Threshold Converged? - Maximum Force 0.000454 0.000450 NO - RMS Force 0.000154 0.000300 YES - Maximum Displacement 0.204746 0.001800 NO - RMS Displacement 0.091465 0.001200 NO - Predicted change in Energy=-7.102546D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:33:56 2019, MaxMem= 671088640 cpu: 3.9 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.512233 -0.444084 -0.558901 - 2 8 0 1.360258 0.813695 -0.230209 - 3 6 0 -1.842676 0.081219 -0.371243 - 4 6 0 -1.563202 -0.402547 1.045846 - 5 1 0 -2.911664 0.090535 -0.584244 - 6 1 0 -1.361837 -0.564241 -1.106337 - 7 1 0 -1.459702 1.089834 -0.521532 - 8 1 0 -1.936131 -1.415702 1.196679 - 9 1 0 -2.044607 0.238694 1.783974 - 10 1 0 2.234644 -0.458669 -1.209513 - 11 1 0 -0.493934 -0.404306 1.253028 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308870 0.000000 - 3 C 3.400967 3.288647 0.000000 - 4 C 3.469184 3.413822 1.523245 0.000000 - 5 H 4.456156 4.347139 1.090042 2.172251 0.000000 - 6 H 2.928207 3.174288 1.090040 2.167622 1.761613 - 7 H 3.344652 2.848385 1.089294 2.166700 1.763725 - 8 H 3.989651 4.227576 2.169765 1.090096 2.528261 - 9 H 4.313509 3.997582 2.170377 1.089850 2.526301 - 10 H 0.972310 1.828249 4.197465 4.417401 5.213164 - 11 H 2.703586 2.668622 2.166356 1.089157 3.076664 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757139 0.000000 - 8 H 2.521642 3.075214 0.000000 - 9 H 3.076488 2.526244 1.758894 0.000000 - 10 H 3.599509 4.064403 4.909280 5.268706 0.000000 - 11 H 2.519016 2.512813 1.762393 1.760664 3.675894 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 2.14D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.701828 -0.156943 0.560495 - 2 8 0 -1.577167 0.087310 -0.719326 - 3 6 0 1.535096 0.774867 0.090786 - 4 6 0 1.665298 -0.737122 -0.040419 - 5 1 0 2.510566 1.250019 0.195093 - 6 1 0 0.939339 1.041364 0.963850 - 7 1 0 1.043641 1.201139 -0.782899 - 8 1 0 2.147588 -1.168322 0.836947 - 9 1 0 2.262720 -1.007796 -0.910819 - 10 1 0 -2.561704 0.218453 0.815596 - 11 1 0 0.687451 -1.204260 -0.149328 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8013278 2.6697188 2.5983351 - Leave Link 202 at Thu May 23 14:33:56 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.7654768957 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:33:56 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.18D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:33:57 2019, MaxMem= 671088640 cpu: 5.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:33:57 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.996568 0.082697 -0.003599 0.000914 Ang= 9.50 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.653002444756 - Leave Link 401 at Thu May 23 14:33:57 2019, MaxMem= 671088640 cpu: 12.3 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.703521095078 - DIIS: error= 6.72D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.703521095078 IErMin= 1 ErrMin= 6.72D-03 - ErrMax= 6.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-02 BMatP= 2.49D-02 - IDIUse=3 WtCom= 9.33D-01 WtEn= 6.72D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.009 Goal= None Shift= 0.000 - Gap= 0.986 Goal= None Shift= 0.000 - GapD= 0.986 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.99D-04 MaxDP=6.68D-03 OVMax= 2.41D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711699226365 Delta-E= -0.008178131287 Rises=F Damp=F - DIIS: error= 1.08D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711699226365 IErMin= 2 ErrMin= 1.08D-03 - ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-04 BMatP= 2.49D-02 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 - Coeff-Com: -0.141D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.139D+00 0.114D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.71D-05 MaxDP=2.27D-03 DE=-8.18D-03 OVMax= 9.96D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712177008472 Delta-E= -0.000477782107 Rises=F Damp=F - DIIS: error= 2.98D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712177008472 IErMin= 3 ErrMin= 2.98D-04 - ErrMax= 2.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-05 BMatP= 7.34D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03 - Coeff-Com: 0.260D-02-0.135D+00 0.113D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.260D-02-0.135D+00 0.113D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.44D-05 MaxDP=7.02D-04 DE=-4.78D-04 OVMax= 4.23D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.712199644059 Delta-E= -0.000022635587 Rises=F Damp=F - DIIS: error= 3.00D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712199644059 IErMin= 3 ErrMin= 2.98D-04 - ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-05 BMatP= 3.99D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 - Coeff-Com: 0.120D-01-0.161D+00 0.633D+00 0.516D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.119D-01-0.161D+00 0.631D+00 0.517D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.85D-06 MaxDP=3.14D-04 DE=-2.26D-05 OVMax= 1.21D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -230.712187875341 Delta-E= 0.000011768717 Rises=F Damp=F - DIIS: error= 9.40D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712187875341 IErMin= 1 ErrMin= 9.40D-05 - ErrMax= 9.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-06 BMatP= 3.92D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.85D-06 MaxDP=3.14D-04 DE= 1.18D-05 OVMax= 1.06D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712188895838 Delta-E= -0.000001020496 Rises=F Damp=F - DIIS: error= 9.73D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712188895838 IErMin= 1 ErrMin= 9.40D-05 - ErrMax= 9.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 3.92D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.526D+00 0.474D+00 - Coeff: 0.526D+00 0.474D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.48D-06 MaxDP=1.18D-04 DE=-1.02D-06 OVMax= 4.26D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712189723231 Delta-E= -0.000000827393 Rises=F Damp=F - DIIS: error= 3.52D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712189723231 IErMin= 3 ErrMin= 3.52D-05 - ErrMax= 3.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-07 BMatP= 3.92D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.220D+00 0.110D+00 0.111D+01 - Coeff: -0.220D+00 0.110D+00 0.111D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.99D-06 MaxDP=6.81D-05 DE=-8.27D-07 OVMax= 5.62D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712190018869 Delta-E= -0.000000295638 Rises=F Damp=F - DIIS: error= 1.60D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712190018869 IErMin= 4 ErrMin= 1.60D-05 - ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-08 BMatP= 4.60D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.103D+00-0.670D-01 0.971D-01 0.107D+01 - Coeff: -0.103D+00-0.670D-01 0.971D-01 0.107D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.29D-07 MaxDP=3.46D-05 DE=-2.96D-07 OVMax= 2.72D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712190065531 Delta-E= -0.000000046662 Rises=F Damp=F - DIIS: error= 3.72D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712190065531 IErMin= 5 ErrMin= 3.72D-06 - ErrMax= 3.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-09 BMatP= 4.79D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.699D-02-0.421D-01-0.168D+00 0.346D+00 0.857D+00 - Coeff: 0.699D-02-0.421D-01-0.168D+00 0.346D+00 0.857D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.13D-07 MaxDP=1.16D-05 DE=-4.67D-08 OVMax= 8.92D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712190070338 Delta-E= -0.000000004807 Rises=F Damp=F - DIIS: error= 9.24D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712190070338 IErMin= 6 ErrMin= 9.24D-07 - ErrMax= 9.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-10 BMatP= 9.07D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.805D-02-0.813D-02-0.535D-01 0.340D-01 0.236D+00 0.784D+00 - Coeff: 0.805D-02-0.813D-02-0.535D-01 0.340D-01 0.236D+00 0.784D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.42D-08 MaxDP=2.34D-06 DE=-4.81D-09 OVMax= 1.35D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712190070633 Delta-E= -0.000000000295 Rises=F Damp=F - DIIS: error= 7.32D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712190070633 IErMin= 7 ErrMin= 7.32D-07 - ErrMax= 7.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-11 BMatP= 5.02D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.847D-03 0.499D-02 0.189D-01-0.359D-01-0.103D+00-0.375D-01 - Coeff-Com: 0.115D+01 - Coeff: -0.847D-03 0.499D-02 0.189D-01-0.359D-01-0.103D+00-0.375D-01 - Coeff: 0.115D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.80D-08 MaxDP=2.81D-06 DE=-2.95D-10 OVMax= 1.82D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712190070813 Delta-E= -0.000000000180 Rises=F Damp=F - DIIS: error= 5.80D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712190070813 IErMin= 8 ErrMin= 5.80D-07 - ErrMax= 5.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-11 BMatP= 8.76D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.149D-02 0.224D-02 0.117D-01-0.104D-01-0.577D-01-0.148D+00 - Coeff-Com: 0.222D+00 0.981D+00 - Coeff: -0.149D-02 0.224D-02 0.117D-01-0.104D-01-0.577D-01-0.148D+00 - Coeff: 0.222D+00 0.981D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.47D-08 MaxDP=2.31D-06 DE=-1.80D-10 OVMax= 1.54D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712190070926 Delta-E= -0.000000000112 Rises=F Damp=F - DIIS: error= 4.80D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712190070926 IErMin= 9 ErrMin= 4.80D-07 - ErrMax= 4.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-11 BMatP= 4.83D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.101D-02-0.380D-02-0.157D-01 0.269D-01 0.807D-01 0.475D-01 - Coeff-Com: -0.843D+00-0.230D+00 0.194D+01 - Coeff: 0.101D-02-0.380D-02-0.157D-01 0.269D-01 0.807D-01 0.475D-01 - Coeff: -0.843D+00-0.230D+00 0.194D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.12D-08 MaxDP=4.87D-06 DE=-1.12D-10 OVMax= 3.19D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712190071111 Delta-E= -0.000000000185 Rises=F Damp=F - DIIS: error= 3.06D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712190071111 IErMin=10 ErrMin= 3.06D-07 - ErrMax= 3.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 3.18D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.981D-03-0.140D-02-0.738D-02 0.649D-02 0.362D-01 0.109D+00 - Coeff-Com: -0.109D+00-0.797D+00-0.130D+00 0.189D+01 - Coeff: 0.981D-03-0.140D-02-0.738D-02 0.649D-02 0.362D-01 0.109D+00 - Coeff: -0.109D+00-0.797D+00-0.130D+00 0.189D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.14D-07 MaxDP=5.99D-06 DE=-1.85D-10 OVMax= 4.00D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712190071231 Delta-E= -0.000000000120 Rises=F Damp=F - DIIS: error= 1.03D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712190071231 IErMin=11 ErrMin= 1.03D-07 - ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-12 BMatP= 1.44D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.386D-03 0.141D-02 0.645D-02-0.107D-01-0.327D-01-0.209D-01 - Coeff-Com: 0.349D+00 0.952D-01-0.798D+00 0.189D-01 0.139D+01 - Coeff: -0.386D-03 0.141D-02 0.645D-02-0.107D-01-0.327D-01-0.209D-01 - Coeff: 0.349D+00 0.952D-01-0.798D+00 0.189D-01 0.139D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.48D-08 MaxDP=2.82D-06 DE=-1.20D-10 OVMax= 1.92D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.712190071251 Delta-E= -0.000000000020 Rises=F Damp=F - DIIS: error= 2.29D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.712190071251 IErMin=12 ErrMin= 2.29D-08 - ErrMax= 2.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-13 BMatP= 2.54D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.572D-04-0.120D-03 0.162D-03 0.432D-03 0.897D-04-0.101D-01 - Coeff-Com: -0.266D-01 0.704D-01 0.836D-01-0.156D+00-0.157D+00 0.120D+01 - Coeff: -0.572D-04-0.120D-03 0.162D-03 0.432D-03 0.897D-04-0.101D-01 - Coeff: -0.266D-01 0.704D-01 0.836D-01-0.156D+00-0.157D+00 0.120D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.46D-09 MaxDP=2.72D-07 DE=-2.02D-11 OVMax= 1.83D-06 - - SCF Done: E(UM062X) = -230.712190071 A.U. after 16 cycles - NFock= 16 Conv=0.55D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294966890352D+02 PE=-7.846733269573D+02 EE= 2.026989709552D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:34:38 2019, MaxMem= 671088640 cpu: 573.8 elap: 40.7 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 5.46D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709780 working-precision words and 3271 shell-pairs - IPart= 0 NShTot= 3271 NBatch= 61 AvBLen= 53.6 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461433 working-precision words and 3386 shell-pairs - PRISM was handed 33461433 working-precision words and 3386 shell-pairs - PRISM was handed 33461433 working-precision words and 3386 shell-pairs - PRISM was handed 33461433 working-precision words and 3386 shell-pairs - PRISM was handed 33461433 working-precision words and 3386 shell-pairs - PRISM was handed 33461433 working-precision words and 3386 shell-pairs - PRISM was handed 33461433 working-precision words and 3386 shell-pairs - PRISM was handed 33461433 working-precision words and 3386 shell-pairs - PRISM was handed 33461433 working-precision words and 3386 shell-pairs - PRISM was handed 33461433 working-precision words and 3386 shell-pairs - PRISM was handed 33461433 working-precision words and 3386 shell-pairs - PRISM was handed 33461433 working-precision words and 3386 shell-pairs - PRISM was handed 33461433 working-precision words and 3386 shell-pairs - PRISM was handed 33461433 working-precision words and 3386 shell-pairs - PRISM was handed 33461433 working-precision words and 3386 shell-pairs - PRISM was handed 33461433 working-precision words and 3386 shell-pairs - PRISM was handed 33461433 working-precision words and 3386 shell-pairs - PRISM was handed 33461433 working-precision words and 3386 shell-pairs - PRISM was handed 33461433 working-precision words and 3386 shell-pairs - PRISM was handed 33461433 working-precision words and 3386 shell-pairs - IPart= 4 NShTot= 180 NBatch= 37 AvBLen= 4.9 - IPart= 1 NShTot= 201 NBatch= 56 AvBLen= 3.6 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 0 NShTot= 206 NBatch= 60 AvBLen= 3.4 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 10 NShTot= 164 NBatch= 26 AvBLen= 6.3 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 18 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 15 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 13 NShTot= 157 NBatch= 25 AvBLen= 6.3 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475509 working-precision words and 3142 shell-pairs - PRISM was handed 33475509 working-precision words and 3142 shell-pairs - PRISM was handed 33475509 working-precision words and 3142 shell-pairs - PRISM was handed 33475509 working-precision words and 3142 shell-pairs - PRISM was handed 33475509 working-precision words and 3142 shell-pairs - PRISM was handed 33475509 working-precision words and 3142 shell-pairs - PRISM was handed 33475509 working-precision words and 3142 shell-pairs - PRISM was handed 33475509 working-precision words and 3142 shell-pairs - PRISM was handed 33475509 working-precision words and 3142 shell-pairs - PRISM was handed 33475509 working-precision words and 3142 shell-pairs - PRISM was handed 33475509 working-precision words and 3142 shell-pairs - PRISM was handed 33475509 working-precision words and 3142 shell-pairs - PRISM was handed 33475509 working-precision words and 3142 shell-pairs - PRISM was handed 33475509 working-precision words and 3142 shell-pairs - PRISM was handed 33475509 working-precision words and 3142 shell-pairs - PRISM was handed 33475509 working-precision words and 3142 shell-pairs - PRISM was handed 33475509 working-precision words and 3142 shell-pairs - PRISM was handed 33475509 working-precision words and 3142 shell-pairs - PRISM was handed 33475509 working-precision words and 3142 shell-pairs - PRISM was handed 33475509 working-precision words and 3142 shell-pairs - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 10 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 4 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 0 NShTot= 2112 NBatch= 192 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 15 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 14 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 13 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 19 NShTot= 1496 NBatch= 136 AvBLen= 11.0 - IPart= 9 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.608772569302D-01 Y= 1.958371910219D-01 Z= 5.179562985877D-01 - I= 1 X= -1.030435259988D+00 Y= -3.293559536486D+00 Z= 9.170938674877D+00 - I= 2 X= -2.095837037176D+00 Y= 1.865061063708D+00 Z= -1.117219500282D+01 - I= 3 X= 2.516236345667D+00 Y= 2.546394900888D+00 Z= 3.327061722233D-01 - I= 4 X= 2.681997852468D+00 Y= -2.286417523530D+00 Z= -1.253783644659D-01 - I= 5 X= 2.667721617298D+00 Y= 1.536362931334D+00 Z= 3.016406613103D-01 - I= 6 X= -1.179454012859D+00 Y= 1.141842221502D+00 Z= 2.284296251623D+00 - I= 7 X= -9.609992651919D-01 Y= 1.546824072420D+00 Z= -2.199284423820D+00 - I= 8 X= 1.440926764740D+00 Y= -1.460615185639D+00 Z= 2.138539861675D+00 - I= 9 X= 1.738113031497D+00 Y= -1.059295797195D+00 Z= -2.182313108100D+00 - I= 10 X= -3.705569085330D+00 Y= 1.271574999459D+00 Z= 1.771070948465D+00 - I= 11 X= -2.072700951126D+00 Y= -1.808172146461D+00 Z= -3.200216709647D-01 - Leave Link 701 at Thu May 23 14:34:38 2019, MaxMem= 671088640 cpu: 6.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:34:39 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732114 working-precision words and 3274 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5361175 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471319 working-precision words and 3274 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471319 working-precision words and 3274 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471319 working-precision words and 3274 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471319 working-precision words and 3274 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471319 working-precision words and 3274 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471319 working-precision words and 3274 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471319 working-precision words and 3274 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471319 working-precision words and 3274 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471319 working-precision words and 3274 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471319 working-precision words and 3274 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471319 working-precision words and 3274 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471319 working-precision words and 3274 shell-pairs - PrismC was handed 33471319 working-precision words and 3274 shell-pairs - PrismC was handed 33471319 working-precision words and 3274 shell-pairs - PrismC was handed 33471319 working-precision words and 3274 shell-pairs - PrismC was handed 33471319 working-precision words and 3274 shell-pairs - PrismC was handed 33471319 working-precision words and 3274 shell-pairs - PrismC was handed 33471319 working-precision words and 3274 shell-pairs - PrismC was handed 33471319 working-precision words and 3274 shell-pairs - PrismC was handed 33471319 working-precision words and 3274 shell-pairs - IPart= 1 NShTot= 323258 NShNF= 323258 NShFF= 0 MinMC= 7 - NShCPU= 323258 NBCPU= 7260 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 331654 NShNF= 331654 NShFF= 0 MinMC= 7 - NShCPU= 331654 NBCPU= 7516 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 227801 NShNF= 227801 NShFF= 0 MinMC= 7 - NShCPU= 227801 NBCPU= 5034 AvBCPU= 45.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 211797 NShNF= 211797 NShFF= 0 MinMC= 7 - NShCPU= 211797 NBCPU= 4404 AvBCPU= 48.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 157674 NShNF= 157674 NShFF= 0 MinMC= 7 - NShCPU= 157674 NBCPU= 4004 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 193140 NShNF= 193140 NShFF= 0 MinMC= 7 - NShCPU= 193140 NBCPU= 4202 AvBCPU= 46.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 227441 NShNF= 227441 NShFF= 0 MinMC= 7 - NShCPU= 227441 NBCPU= 4959 AvBCPU= 45.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 197550 NShNF= 197550 NShFF= 0 MinMC= 7 - NShCPU= 197550 NBCPU= 4456 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 198009 NShNF= 198009 NShFF= 0 MinMC= 7 - NShCPU= 198009 NBCPU= 4919 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 193025 NShNF= 193025 NShFF= 0 MinMC= 7 - NShCPU= 193025 NBCPU= 4614 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 186125 NShNF= 186125 NShFF= 0 MinMC= 7 - NShCPU= 186125 NBCPU= 4379 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 201955 NShNF= 201955 NShFF= 0 MinMC= 7 - NShCPU= 201955 NBCPU= 4886 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 200234 NShNF= 200234 NShFF= 0 MinMC= 7 - NShCPU= 200234 NBCPU= 4939 AvBCPU= 40.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 165564 NShNF= 165564 NShFF= 0 MinMC= 7 - NShCPU= 165564 NBCPU= 4301 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 325064 NShNF= 325064 NShFF= 0 MinMC= 7 - NShCPU= 325064 NBCPU= 7555 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 219528 NShNF= 219528 NShFF= 0 MinMC= 7 - NShCPU= 219528 NBCPU= 5306 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 181669 NShNF= 181669 NShFF= 0 MinMC= 7 - NShCPU= 181669 NBCPU= 4722 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 182347 NShNF= 182347 NShFF= 0 MinMC= 7 - NShCPU= 182347 NBCPU= 4436 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 179137 NShNF= 179137 NShFF= 0 MinMC= 7 - NShCPU= 179137 NBCPU= 4281 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 166957 NShNF= 166957 NShFF= 0 MinMC= 7 - NShCPU= 166957 NBCPU= 4271 AvBCPU= 39.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5767169 LenVP= 33471320 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 8 9189 of 10430 points in 10 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9384 of 10704 points in 12 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 8428 of 8878 points in 9 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11379 of 12432 points in 12 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 9642 of 10128 points in 9 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11735 of 13472 points in 12 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 9726 of 10486 points in 9 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10809 of 12164 points in 11 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 17890 of 20250 points in 19 batches and 109 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10193 of 10838 points in 10 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 12313 of 14440 points in 16 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9433 of 9826 points in 9 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 13961 of 16448 points in 16 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 8894 of 9496 points in 10 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 16867 of 17292 points in 11 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 9396 of 10184 points in 9 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 14959 of 15726 points in 14 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10379 of 11974 points in 11 batches and 37 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 8915 of 9552 points in 9 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11520 of 12636 points in 12 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.608772569302D-01 Y= 1.958371910219D-01 Z= 5.179562985877D-01 - I= 1 X= -2.058706760844D-05 Y= -2.103815838250D-05 Z= 3.116295873244D-04 - I= 2 X= 2.630458773867D-05 Y= -1.368946497271D-06 Z= 2.513703196350D-05 - I= 3 X= 3.427600485715D-04 Y= 1.933892492132D-04 Z= -1.419555095211D-04 - I= 4 X= -2.053341610169D-04 Y= 4.113483785404D-04 Z= -4.435926818533D-04 - I= 5 X= 7.846324299132D-05 Y= -6.302066317532D-05 Z= 7.284028043741D-05 - I= 6 X= 2.912240450148D-05 Y= 5.552522272390D-05 Z= 5.145156263797D-05 - I= 7 X= -1.558309145211D-05 Y= -9.885930524378D-05 Z= 1.570142653926D-04 - I= 8 X= -2.365376568592D-05 Y= 2.542897432067D-05 Z= 3.186515054976D-05 - I= 9 X= 8.343730509730D-05 Y= -1.021984838441D-04 Z= 8.368636882272D-05 - I= 10 X= -1.527862751782D-04 Y= -6.718395490046D-05 Z= -2.532416298975D-04 - I= 11 X= -1.421432279600D-04 Y= -3.320223127321D-04 Z= 1.051655740051D-04 - Leave Link 703 at Thu May 23 14:34:43 2019, MaxMem= 671088640 cpu: 96.2 elap: 4.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.60877257D-01 1.95837191D-01 5.17956299D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000020587 -0.000021038 0.000311630 - 2 8 0.000026305 -0.000001369 0.000025137 - 3 6 0.000342760 0.000193389 -0.000141956 - 4 6 -0.000205334 0.000411348 -0.000443593 - 5 1 0.000078463 -0.000063021 0.000072840 - 6 1 0.000029122 0.000055525 0.000051452 - 7 1 -0.000015583 -0.000098859 0.000157014 - 8 1 -0.000023654 0.000025429 0.000031865 - 9 1 0.000083437 -0.000102198 0.000083686 - 10 1 -0.000152786 -0.000067184 -0.000253242 - 11 1 -0.000142143 -0.000332022 0.000105166 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000443593 RMS 0.000174016 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000017384 0.000292002 0.000111410 - 2 8 0.000025636 0.000025762 0.000002189 - 3 6 0.000378030 -0.000177255 0.000026639 - 4 6 -0.000100090 -0.000584865 0.000236768 - 5 1 0.000060761 0.000098002 -0.000046233 - 6 1 0.000044141 0.000027786 0.000062112 - 7 1 -0.000037221 0.000181309 -0.000020274 - 8 1 -0.000015220 0.000017239 0.000041142 - 9 1 0.000055429 0.000123721 -0.000077656 - 10 1 -0.000171627 -0.000218397 -0.000121801 - 11 1 -0.000222456 0.000214696 -0.000214295 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000584865 RMS 0.000174016 - Final forces over variables, Energy=-2.30712190D+02: - 3.28546510D-04-3.67651755D-05-8.03022534D-05-3.04857701D-05 - 1.51859781D-06 1.87975861D-04-8.66096419D-05-1.89626643D-05 - -5.10803541D-06 8.78765338D-05 4.53590495D-04-3.94114770D-04 - 3.73253211D-04-2.35179641D-05-5.23517488D-05 5.88962555D-06 - 8.68258004D-06 2.71467543D-05 3.84446556D-05-1.80763946D-04 - 4.54969983D-05 3.52452984D-04 2.37232056D-05-1.81842774D-04 - -7.03618936D-05-8.04095836D-05-8.26922635D-06 1.20596494D-04 - 1.79216774D-05-5.01803787D-06 5.57808938D-05-1.17330482D-04 - 3.54017347D-05 9.62006663D-05-7.69107096D-05 1.75679723D-05 - 7.83669040D-05-9.47444719D-05 1.77760627D-04 5.58970703D-05 - -4.72376168D-05 - Leave Link 716 at Thu May 23 14:34:43 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001026925 RMS 0.000267804 - Search for a saddle point. - Step number 69 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 68 69 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00740 0.00014 0.00199 0.00406 0.00823 - Eigenvalues --- 0.02358 0.02429 0.03700 0.04520 0.04558 - Eigenvalues --- 0.04689 0.09059 0.11527 0.11917 0.12929 - Eigenvalues --- 0.13624 0.16181 0.17370 0.29850 0.33729 - Eigenvalues --- 0.33923 0.34301 0.34904 0.35159 0.36647 - Eigenvalues --- 0.48718 0.52888 - Eigenvectors required to have negative eigenvalues: - D1 D3 A3 D15 D14 - 1 -0.49341 -0.46599 -0.32269 0.30784 0.30227 - D13 A16 R3 A2 A1 - 1 0.29671 0.25446 -0.22415 0.12256 -0.09507 - RFO step: Lambda0=1.184336887D-05 Lambda=-5.51326224D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.02890726 RMS(Int)= 0.01095955 - Iteration 2 RMS(Cart)= 0.00044278 RMS(Int)= 0.00007215 - Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00004296 - Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004296 - ITry= 1 IFail=0 DXMaxC= 8.38D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47341 0.00002 0.00000 0.00000 0.00000 2.47341 - R2 1.83740 -0.00004 0.00000 -0.00004 -0.00004 1.83736 - R3 5.10904 -0.00011 0.00000 0.00324 0.00324 5.11228 - R4 2.87852 -0.00006 0.00000 0.00022 0.00022 2.87874 - R5 2.05988 -0.00005 0.00000 -0.00000 -0.00000 2.05988 - R6 2.05988 -0.00004 0.00000 -0.00062 -0.00062 2.05926 - R7 2.05847 0.00016 0.00000 0.00045 0.00045 2.05892 - R8 2.05998 -0.00000 0.00000 -0.00037 -0.00037 2.05961 - R9 2.05952 -0.00000 0.00000 0.00004 0.00004 2.05956 - R10 2.05821 -0.00042 0.00000 -0.00045 -0.00045 2.05776 - A1 1.84286 -0.00004 0.00000 -0.00347 -0.00366 1.83920 - A2 1.29886 0.00002 0.00000 0.00379 0.00360 1.30245 - A3 3.14015 0.00029 0.00000 -0.00497 -0.00498 3.13517 - A4 1.94382 0.00013 0.00000 0.00103 0.00103 1.94484 - A5 1.93733 -0.00007 0.00000 0.00033 0.00033 1.93766 - A6 1.93683 0.00001 0.00000 -0.00074 -0.00074 1.93609 - A7 1.88166 0.00001 0.00000 0.00045 0.00045 1.88211 - A8 1.88590 -0.00011 0.00000 -0.00136 -0.00136 1.88454 - A9 1.87565 0.00002 0.00000 0.00025 0.00025 1.87590 - A10 1.94027 0.00030 0.00000 0.00321 0.00322 1.94349 - A11 1.94139 0.00012 0.00000 -0.00196 -0.00198 1.93942 - A12 1.93649 -0.00102 0.00000 -0.00468 -0.00469 1.93181 - A13 1.87761 -0.00005 0.00000 0.00184 0.00184 1.87944 - A14 1.88393 0.00035 0.00000 0.00284 0.00284 1.88677 - A15 1.88154 0.00035 0.00000 -0.00104 -0.00105 1.88049 - A16 2.21558 -0.00103 0.00000 -0.03451 -0.03451 2.18107 - D1 1.65791 0.00002 0.00000 -0.07862 -0.07861 1.57930 - D2 1.69276 0.00005 0.00000 0.02964 0.02965 1.72241 - D3 -2.93211 -0.00001 0.00000 -0.04760 -0.04760 -2.97971 - D4 1.04995 0.00010 0.00000 0.00058 0.00058 1.05053 - D5 -1.04207 -0.00011 0.00000 -0.00258 -0.00257 -1.04464 - D6 -3.13652 0.00006 0.00000 0.00318 0.00317 -3.13335 - D7 -1.04685 0.00005 0.00000 -0.00090 -0.00090 -1.04775 - D8 -3.13886 -0.00017 0.00000 -0.00406 -0.00406 3.14026 - D9 1.04987 0.00000 0.00000 0.00169 0.00169 1.05156 - D10 -3.13142 0.00006 0.00000 -0.00095 -0.00095 -3.13237 - D11 1.05976 -0.00016 0.00000 -0.00411 -0.00411 1.05565 - D12 -1.03470 0.00002 0.00000 0.00164 0.00164 -1.03306 - D13 -0.36354 -0.00006 0.00000 -0.01627 -0.01626 -0.37980 - D14 1.76639 -0.00009 0.00000 -0.01334 -0.01334 1.75305 - D15 -2.49329 0.00020 0.00000 -0.01027 -0.01027 -2.50355 - Item Value Threshold Converged? - Maximum Force 0.001027 0.000450 NO - RMS Force 0.000268 0.000300 YES - Maximum Displacement 0.083788 0.001800 NO - RMS Displacement 0.028927 0.001200 NO - Predicted change in Energy=-2.182110D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:34:44 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.476312 -0.443407 -0.569288 - 2 8 0 1.348849 0.814693 -0.231524 - 3 6 0 -1.818962 0.080354 -0.369610 - 4 6 0 -1.565030 -0.403726 1.052297 - 5 1 0 -2.883172 0.082609 -0.605496 - 6 1 0 -1.317498 -0.559105 -1.095625 - 7 1 0 -1.441429 1.092792 -0.509336 - 8 1 0 -1.931864 -1.419771 1.197082 - 9 1 0 -2.064788 0.235525 1.779908 - 10 1 0 2.190709 -0.462286 -1.228551 - 11 1 0 -0.499746 -0.393250 1.277690 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308872 0.000000 - 3 C 3.342607 3.254742 0.000000 - 4 C 3.446864 3.409316 1.523363 0.000000 - 5 H 4.391253 4.311126 1.090042 2.173085 0.000000 - 6 H 2.845310 3.121442 1.089711 2.167714 1.761635 - 7 H 3.297986 2.817831 1.089534 2.166459 1.763048 - 8 H 3.960936 4.218629 2.172014 1.089898 2.532078 - 9 H 4.303377 4.004275 2.169087 1.089870 2.526516 - 10 H 0.972290 1.825779 4.136387 4.394460 5.140951 - 11 H 2.705300 2.674726 2.162921 1.088917 3.074662 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757230 0.000000 - 8 H 2.524816 3.076583 0.000000 - 9 H 3.075479 2.522721 1.759932 0.000000 - 10 H 3.512060 4.015964 4.878123 5.258044 0.000000 - 11 H 2.515721 2.507699 1.763860 1.759812 3.677576 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 2.91D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.674519 -0.146651 0.566366 - 2 8 0 -1.572858 0.060812 -0.721955 - 3 6 0 1.499423 0.780097 0.076211 - 4 6 0 1.670137 -0.730049 -0.028440 - 5 1 0 2.460230 1.282784 0.187329 - 6 1 0 0.882759 1.045190 0.934653 - 7 1 0 1.011931 1.179208 -0.812691 - 8 1 0 2.148986 -1.137935 0.861621 - 9 1 0 2.285598 -0.997102 -0.887340 - 10 1 0 -2.532292 0.233245 0.821814 - 11 1 0 0.704442 -1.218971 -0.147303 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8100282 2.7138959 2.6443182 - Leave Link 202 at Thu May 23 14:34:44 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.1877233917 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:34:44 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:34:44 2019, MaxMem= 671088640 cpu: 5.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:34:44 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999942 0.010091 -0.000401 -0.003693 Ang= 1.23 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652934445722 - Leave Link 401 at Thu May 23 14:34:45 2019, MaxMem= 671088640 cpu: 11.6 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.711732642394 - DIIS: error= 1.49D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711732642394 IErMin= 1 ErrMin= 1.49D-03 - ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 1.29D-03 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=7.12D-05 MaxDP=1.41D-03 OVMax= 6.36D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.712191830482 Delta-E= -0.000459188088 Rises=F Damp=F - DIIS: error= 2.47D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712191830482 IErMin= 2 ErrMin= 2.47D-04 - ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-05 BMatP= 1.29D-03 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 - Coeff-Com: -0.154D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.154D+00 0.115D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.08D-05 MaxDP=5.03D-04 DE=-4.59D-04 OVMax= 2.84D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712221325441 Delta-E= -0.000029494959 Rises=F Damp=F - DIIS: error= 8.14D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712221325441 IErMin= 3 ErrMin= 8.14D-05 - ErrMax= 8.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-06 BMatP= 4.45D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.829D-02-0.475D-01 0.106D+01 - Coeff: -0.829D-02-0.475D-01 0.106D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.90D-06 MaxDP=1.43D-04 DE=-2.95D-05 OVMax= 1.12D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -230.712207958802 Delta-E= 0.000013366639 Rises=F Damp=F - DIIS: error= 8.73D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712207958802 IErMin= 1 ErrMin= 8.73D-05 - ErrMax= 8.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-06 BMatP= 4.36D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.90D-06 MaxDP=1.43D-04 DE= 1.34D-05 OVMax= 7.27D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.712207592417 Delta-E= 0.000000366385 Rises=F Damp=F - DIIS: error= 1.39D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.712207958802 IErMin= 1 ErrMin= 8.73D-05 - ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-06 BMatP= 4.36D-06 - IDIUse=3 WtCom= 4.59D-01 WtEn= 5.41D-01 - Coeff-Com: 0.594D+00 0.406D+00 - Coeff-En: 0.588D+00 0.412D+00 - Coeff: 0.591D+00 0.409D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.89D-06 MaxDP=1.24D-04 DE= 3.66D-07 OVMax= 4.82D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712208998492 Delta-E= -0.000001406075 Rises=F Damp=F - DIIS: error= 1.82D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712208998492 IErMin= 3 ErrMin= 1.82D-05 - ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 4.36D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.980D-01 0.898D-02 0.109D+01 - Coeff: -0.980D-01 0.898D-02 0.109D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.35D-06 MaxDP=3.75D-05 DE=-1.41D-06 OVMax= 2.44D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712209091121 Delta-E= -0.000000092629 Rises=F Damp=F - DIIS: error= 1.06D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712209091121 IErMin= 4 ErrMin= 1.06D-05 - ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-08 BMatP= 1.10D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.845D-01-0.416D-01 0.271D+00 0.855D+00 - Coeff: -0.845D-01-0.416D-01 0.271D+00 0.855D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.75D-07 MaxDP=2.76D-05 DE=-9.26D-08 OVMax= 1.84D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712209125915 Delta-E= -0.000000034794 Rises=F Damp=F - DIIS: error= 8.64D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712209125915 IErMin= 5 ErrMin= 8.64D-06 - ErrMax= 8.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 3.17D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.207D-01-0.137D-01-0.369D+00 0.171D+00 0.119D+01 - Coeff: 0.207D-01-0.137D-01-0.369D+00 0.171D+00 0.119D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.32D-07 MaxDP=4.07D-05 DE=-3.48D-08 OVMax= 2.69D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712209156549 Delta-E= -0.000000030634 Rises=F Damp=F - DIIS: error= 6.25D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712209156549 IErMin= 6 ErrMin= 6.25D-06 - ErrMax= 6.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-09 BMatP= 1.23D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.494D-02 0.138D-01 0.129D+00-0.230D+00-0.575D+00 0.166D+01 - Coeff: 0.494D-02 0.138D-01 0.129D+00-0.230D+00-0.575D+00 0.166D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.76D-07 MaxDP=4.03D-05 DE=-3.06D-08 OVMax= 2.72D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712209177519 Delta-E= -0.000000020970 Rises=F Damp=F - DIIS: error= 4.62D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712209177519 IErMin= 7 ErrMin= 4.62D-06 - ErrMax= 4.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-09 BMatP= 5.05D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.230D-01 0.802D-02 0.322D+00-0.724D-01-0.942D+00-0.609D+00 - Coeff-Com: 0.232D+01 - Coeff: -0.230D-01 0.802D-02 0.322D+00-0.724D-01-0.942D+00-0.609D+00 - Coeff: 0.232D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.40D-06 MaxDP=7.28D-05 DE=-2.10D-08 OVMax= 4.94D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712209201503 Delta-E= -0.000000023984 Rises=F Damp=F - DIIS: error= 1.95D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712209201503 IErMin= 8 ErrMin= 1.95D-06 - ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-10 BMatP= 2.98D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.358D-03-0.683D-02-0.951D-01 0.104D+00 0.366D+00-0.665D+00 - Coeff-Com: -0.318D+00 0.161D+01 - Coeff: 0.358D-03-0.683D-02-0.951D-01 0.104D+00 0.366D+00-0.665D+00 - Coeff: -0.318D+00 0.161D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.16D-07 MaxDP=4.72D-05 DE=-2.40D-08 OVMax= 3.21D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712209207551 Delta-E= -0.000000006048 Rises=F Damp=F - DIIS: error= 4.21D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712209207551 IErMin= 9 ErrMin= 4.21D-07 - ErrMax= 4.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 7.38D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.446D-02-0.447D-02-0.102D+00 0.561D-01 0.335D+00-0.143D+00 - Coeff-Com: -0.610D+00 0.668D+00 0.797D+00 - Coeff: 0.446D-02-0.447D-02-0.102D+00 0.561D-01 0.335D+00-0.143D+00 - Coeff: -0.610D+00 0.668D+00 0.797D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.31D-07 MaxDP=1.20D-05 DE=-6.05D-09 OVMax= 8.02D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712209207899 Delta-E= -0.000000000348 Rises=F Damp=F - DIIS: error= 8.60D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712209207899 IErMin=10 ErrMin= 8.60D-08 - ErrMax= 8.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-12 BMatP= 1.44D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.211D-03 0.682D-03 0.614D-02-0.950D-02-0.263D-01 0.796D-01 - Coeff-Com: -0.282D-02-0.162D+00 0.390D-01 0.108D+01 - Coeff: 0.211D-03 0.682D-03 0.614D-02-0.950D-02-0.263D-01 0.796D-01 - Coeff: -0.282D-02-0.162D+00 0.390D-01 0.108D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.53D-08 MaxDP=1.81D-06 DE=-3.48D-10 OVMax= 1.17D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712209207910 Delta-E= -0.000000000011 Rises=F Damp=F - DIIS: error= 2.99D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712209207910 IErMin=11 ErrMin= 2.99D-08 - ErrMax= 2.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-13 BMatP= 6.81D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.338D-03 0.590D-03 0.947D-02-0.648D-02-0.331D-01 0.274D-01 - Coeff-Com: 0.505D-01-0.870D-01-0.572D-01 0.200D+00 0.896D+00 - Coeff: -0.338D-03 0.590D-03 0.947D-02-0.648D-02-0.331D-01 0.274D-01 - Coeff: 0.505D-01-0.870D-01-0.572D-01 0.200D+00 0.896D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.50D-09 MaxDP=1.97D-07 DE=-1.11D-11 OVMax= 1.16D-06 - - SCF Done: E(UM062X) = -230.712209208 A.U. after 14 cycles - NFock= 14 Conv=0.45D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294983573807D+02 PE=-7.855177576551D+02 EE= 2.031194676748D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:35:20 2019, MaxMem= 671088640 cpu: 504.1 elap: 35.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.50D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709396 working-precision words and 3275 shell-pairs - IPart= 0 NShTot= 3275 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - IPart= 0 NShTot= 206 NBatch= 60 AvBLen= 3.4 - IPart= 4 NShTot= 180 NBatch= 37 AvBLen= 4.9 - IPart= 15 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 7 NShTot= 170 NBatch= 29 AvBLen= 5.9 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 1 NShTot= 203 NBatch= 57 AvBLen= 3.6 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 13 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 3 NShTot= 191 NBatch= 48 AvBLen= 4.0 - IPart= 6 NShTot= 174 NBatch= 33 AvBLen= 5.3 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 5 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 10 NShTot= 163 NBatch= 26 AvBLen= 6.3 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475109 working-precision words and 3159 shell-pairs - PRISM was handed 33475109 working-precision words and 3159 shell-pairs - PRISM was handed 33475109 working-precision words and 3159 shell-pairs - PRISM was handed 33475109 working-precision words and 3159 shell-pairs - PRISM was handed 33475109 working-precision words and 3159 shell-pairs - PRISM was handed 33475109 working-precision words and 3159 shell-pairs - PRISM was handed 33475109 working-precision words and 3159 shell-pairs - PRISM was handed 33475109 working-precision words and 3159 shell-pairs - PRISM was handed 33475109 working-precision words and 3159 shell-pairs - PRISM was handed 33475109 working-precision words and 3159 shell-pairs - PRISM was handed 33475109 working-precision words and 3159 shell-pairs - PRISM was handed 33475109 working-precision words and 3159 shell-pairs - PRISM was handed 33475109 working-precision words and 3159 shell-pairs - PRISM was handed 33475109 working-precision words and 3159 shell-pairs - PRISM was handed 33475109 working-precision words and 3159 shell-pairs - PRISM was handed 33475109 working-precision words and 3159 shell-pairs - PRISM was handed 33475109 working-precision words and 3159 shell-pairs - PRISM was handed 33475109 working-precision words and 3159 shell-pairs - PRISM was handed 33475109 working-precision words and 3159 shell-pairs - PRISM was handed 33475109 working-precision words and 3159 shell-pairs - IPart= 3 NShTot= 1925 NBatch= 175 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 0 NShTot= 2145 NBatch= 195 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 2 NShTot= 1969 NBatch= 179 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 16 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 7 NShTot= 1771 NBatch= 161 AvBLen= 11.0 - IPart= 19 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 4 NShTot= 1848 NBatch= 168 AvBLen= 11.0 - IPart= 13 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 6 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.532080987742D-01 Y= 2.072447528189D-01 Z= 5.205322951217D-01 - I= 1 X= -9.100950325406D-01 Y= -3.063596466646D+00 Z= 9.252212997948D+00 - I= 2 X= -2.317603226266D+00 Y= 1.524096828490D+00 Z= -1.124665304881D+01 - I= 3 X= 2.535337069273D+00 Y= 2.565274826837D+00 Z= 2.835379994472D-01 - I= 4 X= 2.758450096757D+00 Y= -2.277897104601D+00 Z= -5.916690699839D-02 - I= 5 X= 2.631642806697D+00 Y= 1.610374566948D+00 Z= 3.129923463118D-01 - I= 6 X= -1.232013516515D+00 Y= 1.150200526426D+00 Z= 2.244182827720D+00 - I= 7 X= -9.603678121915D-01 Y= 1.482824963849D+00 Z= -2.248283277125D+00 - I= 8 X= 1.447073796410D+00 Y= -1.406039412635D+00 Z= 2.181969686859D+00 - I= 9 X= 1.785796157442D+00 Y= -1.045440486597D+00 Z= -2.151567611997D+00 - I= 10 X= -3.704142263011D+00 Y= 1.316909740050D+00 Z= 1.775039598034D+00 - I= 11 X= -2.034078076055D+00 Y= -1.856707982122D+00 Z= -3.442646113942D-01 - Leave Link 701 at Thu May 23 14:35:21 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:35:21 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731725 working-precision words and 3277 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5371003 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471109 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471109 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471109 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471109 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471109 working-precision words and 3277 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471109 working-precision words and 3277 shell-pairs - PrismC was handed 33471109 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471109 working-precision words and 3277 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471109 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471109 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471109 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471109 working-precision words and 3277 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471109 working-precision words and 3277 shell-pairs - PrismC was handed 33471109 working-precision words and 3277 shell-pairs - PrismC was handed 33471109 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471109 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471109 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471109 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471109 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471109 working-precision words and 3277 shell-pairs - IPart= 0 NShTot= 205267 NShNF= 205267 NShFF= 0 MinMC= 7 - NShCPU= 205267 NBCPU= 4658 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 236755 NShNF= 236755 NShFF= 0 MinMC= 7 - NShCPU= 236755 NBCPU= 4620 AvBCPU= 51.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 222568 NShNF= 222568 NShFF= 0 MinMC= 7 - NShCPU= 222568 NBCPU= 5256 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 321523 NShNF= 321523 NShFF= 0 MinMC= 7 - NShCPU= 321523 NBCPU= 7205 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 235707 NShNF= 235707 NShFF= 0 MinMC= 7 - NShCPU= 235707 NBCPU= 5261 AvBCPU= 44.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 212354 NShNF= 212354 NShFF= 0 MinMC= 7 - NShCPU= 212354 NBCPU= 5113 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 185753 NShNF= 185753 NShFF= 0 MinMC= 7 - NShCPU= 185753 NBCPU= 4945 AvBCPU= 37.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 328115 NShNF= 328115 NShFF= 0 MinMC= 7 - NShCPU= 328115 NBCPU= 7184 AvBCPU= 45.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 308731 NShNF= 308731 NShFF= 0 MinMC= 7 - NShCPU= 308731 NBCPU= 6746 AvBCPU= 45.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 177760 NShNF= 177760 NShFF= 0 MinMC= 7 - NShCPU= 177760 NBCPU= 4265 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 159269 NShNF= 159269 NShFF= 0 MinMC= 7 - NShCPU= 159269 NBCPU= 4285 AvBCPU= 37.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 205845 NShNF= 205845 NShFF= 0 MinMC= 7 - NShCPU= 205845 NBCPU= 4620 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 193030 NShNF= 193030 NShFF= 0 MinMC= 7 - NShCPU= 193030 NBCPU= 4868 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 216936 NShNF= 216936 NShFF= 0 MinMC= 7 - NShCPU= 216936 NBCPU= 4961 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 174615 NShNF= 174615 NShFF= 0 MinMC= 7 - NShCPU= 174615 NBCPU= 4433 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 208552 NShNF= 208552 NShFF= 0 MinMC= 7 - NShCPU= 208552 NBCPU= 5006 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 177435 NShNF= 177435 NShFF= 0 MinMC= 7 - NShCPU= 177435 NBCPU= 4722 AvBCPU= 37.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 221331 NShNF= 221331 NShFF= 0 MinMC= 7 - NShCPU= 221331 NBCPU= 5179 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 158772 NShNF= 158772 NShFF= 0 MinMC= 7 - NShCPU= 158772 NBCPU= 3818 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 151142 NShNF= 151142 NShFF= 0 MinMC= 7 - NShCPU= 151142 NBCPU= 4198 AvBCPU= 36.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5776385 LenVP= 33471110 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 17 12293 of 13942 points in 15 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10607 of 12144 points in 12 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9897 of 10908 points in 9 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9946 of 10732 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11150 of 12334 points in 12 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10949 of 12418 points in 12 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11788 of 13570 points in 14 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10992 of 11912 points in 11 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 13919 of 15052 points in 14 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10165 of 11336 points in 11 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11193 of 12144 points in 10 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 12485 of 13394 points in 13 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 12283 of 14474 points in 15 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10665 of 11706 points in 9 batches and 34 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 8685 of 8864 points in 8 batches and 33 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9773 of 10206 points in 8 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10070 of 10746 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 15889 of 17004 points in 16 batches and 97 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11185 of 12986 points in 11 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11044 of 11484 points in 9 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.532080987742D-01 Y= 2.072447528189D-01 Z= 5.205322951217D-01 - I= 1 X= 5.944705601814D-04 Y= -1.729011781868D-04 Z= 5.072821559882D-04 - I= 2 X= -3.142673212446D-04 Y= 1.666283734318D-04 Z= 2.899935282326D-04 - I= 3 X= -1.256516810249D-04 Y= -2.678596242500D-05 Z= -5.392237858298D-05 - I= 4 X= 1.174158263528D-04 Y= -1.318250464690D-04 Z= 1.891006191954D-04 - I= 5 X= 2.920467645495D-07 Y= 6.126646181936D-06 Z= -2.402838454207D-06 - I= 6 X= 5.225843938250D-06 Y= -2.055107656918D-05 Z= -6.331880967947D-05 - I= 7 X= 1.238138720394D-05 Y= 1.334055715096D-05 Z= -5.956015553199D-06 - I= 8 X= 3.163866807743D-05 Y= -3.738164587186D-05 Z= -2.435507122778D-05 - I= 9 X= -4.561537997017D-05 Y= 4.157135200522D-05 Z= -4.533280013685D-05 - I= 10 X= -2.282709170824D-04 Y= 5.678918349150D-05 Z= -7.054969098728D-04 - I= 11 X= -4.761903319528D-05 Y= 1.049887972409D-04 Z= -8.559147987403D-05 - Leave Link 703 at Thu May 23 14:35:25 2019, MaxMem= 671088640 cpu: 88.1 elap: 4.4 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.53208099D-01 2.07244753D-01 5.20532295D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000594471 -0.000172901 0.000507282 - 2 8 -0.000314267 0.000166628 0.000289994 - 3 6 -0.000125652 -0.000026786 -0.000053922 - 4 6 0.000117416 -0.000131825 0.000189101 - 5 1 0.000000292 0.000006127 -0.000002403 - 6 1 0.000005226 -0.000020551 -0.000063319 - 7 1 0.000012381 0.000013341 -0.000005956 - 8 1 0.000031639 -0.000037382 -0.000024355 - 9 1 -0.000045615 0.000041571 -0.000045333 - 10 1 -0.000228271 0.000056789 -0.000705497 - 11 1 -0.000047619 0.000104989 -0.000085591 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000705497 RMS 0.000214969 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000534526 0.000584720 -0.000114061 - 2 8 -0.000250010 0.000177927 0.000341265 - 3 6 -0.000129286 -0.000050661 -0.000011490 - 4 6 0.000080572 0.000234153 -0.000074858 - 5 1 0.000001916 -0.000004488 0.000004425 - 6 1 -0.000001981 -0.000050293 -0.000043882 - 7 1 0.000015446 -0.000009420 0.000006278 - 8 1 0.000019599 -0.000005724 -0.000050741 - 9 1 -0.000033359 -0.000061387 0.000031350 - 10 1 -0.000218745 -0.000692343 -0.000160844 - 11 1 -0.000018679 -0.000122485 0.000072558 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000692343 RMS 0.000214969 - Final forces over variables, Energy=-2.30712209D+02: - 2.13866210D-05-4.14906335D-05-1.13759263D-04-6.47614412D-05 - -4.96110554D-05-4.04866418D-05 1.58141197D-04-4.72557289D-06 - -4.72267027D-06-4.24182710D-04-4.31983843D-05 1.80299297D-05 - 2.88201686D-04 1.26179876D-04-7.24158051D-05 1.06476025D-05 - 1.41773531D-05-1.07071272D-04 2.41088000D-05 3.04983239D-04 - 1.19053300D-04-1.02423233D-03-5.49742668D-05 3.46944732D-04 - 3.45549969D-04-1.02692513D-03 1.50865656D-05 5.06938962D-05 - -1.43443160D-05 1.02904985D-04-1.11756196D-04 5.84629004D-05 - 4.91831819D-05-1.65477998D-04 4.74109765D-06 5.94548249D-05 - -1.55206355D-04 1.50127407D-05-5.79534453D-05-8.99516880D-05 - 2.02647841D-04 - Leave Link 716 at Thu May 23 14:35:25 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000442446 RMS 0.000132725 - Search for a saddle point. - Step number 70 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 67 68 69 70 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00605 -0.00061 0.00199 0.00416 0.00710 - Eigenvalues --- 0.02306 0.02588 0.03725 0.04520 0.04558 - Eigenvalues --- 0.04702 0.09054 0.11525 0.11918 0.12985 - Eigenvalues --- 0.13577 0.16180 0.17393 0.29850 0.33730 - Eigenvalues --- 0.33923 0.34302 0.34905 0.35159 0.36649 - Eigenvalues --- 0.48719 0.52890 - Eigenvectors required to have negative eigenvalues: - D3 D1 D15 D13 D14 - 1 -0.43671 -0.43080 0.35108 0.34964 0.34910 - A16 A3 R3 A2 A1 - 1 0.28805 -0.27568 -0.23521 0.08972 -0.08966 - Eigenvalue 2 is -6.07D-04 should be greater than 0.000000 Eigenvector: - D1 D3 D15 D14 D13 - 1 -0.63215 -0.36447 -0.35875 -0.34961 -0.33929 - D2 A3 R3 A16 D8 - 1 0.28512 0.06430 0.05562 -0.05546 0.03864 - RFO step: Lambda0=3.608435401D-06 Lambda=-6.16340534D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00929468 RMS(Int)= 0.56975362 - New curvilinear step failed, DQL= 4.33D+00 SP=-5.10D-01. - ITry= 1 IFail=1 DXMaxC= 2.35D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00931262 RMS(Int)= 0.52676851 - New curvilinear step failed, DQL= 4.32D+00 SP=-5.20D-01. - ITry= 2 IFail=1 DXMaxC= 2.34D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00911789 RMS(Int)= 0.07649977 - New curvilinear step failed, DQL= 4.36D+00 SP=-4.97D-01. - ITry= 3 IFail=1 DXMaxC= 2.26D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00802533 RMS(Int)= 0.05745728 - New curvilinear step failed, DQL= 4.36D+00 SP=-2.12D-01. - ITry= 4 IFail=1 DXMaxC= 1.99D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00688227 RMS(Int)= 0.05664178 - Iteration 2 RMS(Cart)= 0.00335709 RMS(Int)= 0.04857155 - New curvilinear step failed, DQL= 4.37D+00 SP=-2.12D-01. - ITry= 5 IFail=1 DXMaxC= 2.58D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00575643 RMS(Int)= 0.04964863 - Iteration 2 RMS(Cart)= 0.00275448 RMS(Int)= 0.04599094 - Iteration 3 RMS(Cart)= 0.00234951 RMS(Int)= 0.04197341 - New curvilinear step failed, DQL= 4.39D+00 SP=-2.01D-01. - ITry= 6 IFail=1 DXMaxC= 2.76D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00465288 RMS(Int)= 0.04055978 - Iteration 2 RMS(Cart)= 0.00182772 RMS(Int)= 0.03850512 - Iteration 3 RMS(Cart)= 0.00164162 RMS(Int)= 0.03663096 - Iteration 4 RMS(Cart)= 0.00148108 RMS(Int)= 0.03488440 - Iteration 5 RMS(Cart)= 0.00133906 RMS(Int)= 0.03318672 - Iteration 6 RMS(Cart)= 0.00120735 RMS(Int)= 0.03127840 - New curvilinear step failed, DQL= 4.40D+00 SP=-2.01D-01. - ITry= 7 IFail=1 DXMaxC= 3.10D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00348966 RMS(Int)= 0.03083897 - Iteration 2 RMS(Cart)= 0.00104661 RMS(Int)= 0.02973792 - Iteration 3 RMS(Cart)= 0.00097086 RMS(Int)= 0.02871746 - Iteration 4 RMS(Cart)= 0.00090344 RMS(Int)= 0.02776782 - Iteration 5 RMS(Cart)= 0.00084308 RMS(Int)= 0.02688059 - Iteration 6 RMS(Cart)= 0.00078872 RMS(Int)= 0.02604844 - Iteration 7 RMS(Cart)= 0.00073950 RMS(Int)= 0.02526477 - Iteration 8 RMS(Cart)= 0.00069470 RMS(Int)= 0.02452344 - Iteration 9 RMS(Cart)= 0.00065368 RMS(Int)= 0.02381832 - Iteration 10 RMS(Cart)= 0.00061586 RMS(Int)= 0.02314261 - Iteration 11 RMS(Cart)= 0.00058070 RMS(Int)= 0.02248727 - Iteration 12 RMS(Cart)= 0.00054759 RMS(Int)= 0.02183654 - Iteration 13 RMS(Cart)= 0.00051564 RMS(Int)= 0.02114796 - New curvilinear step failed, DQL= 4.42D+00 SP=-2.01D-01. - ITry= 8 IFail=1 DXMaxC= 3.16D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00232644 RMS(Int)= 0.02078048 - Iteration 2 RMS(Cart)= 0.00047366 RMS(Int)= 0.02029804 - Iteration 3 RMS(Cart)= 0.00045107 RMS(Int)= 0.01983924 - Iteration 4 RMS(Cart)= 0.00043016 RMS(Int)= 0.01940226 - Iteration 5 RMS(Cart)= 0.00041076 RMS(Int)= 0.01898549 - Iteration 6 RMS(Cart)= 0.00039272 RMS(Int)= 0.01858746 - Iteration 7 RMS(Cart)= 0.00037591 RMS(Int)= 0.01820688 - Iteration 8 RMS(Cart)= 0.00036021 RMS(Int)= 0.01784254 - Iteration 9 RMS(Cart)= 0.00034553 RMS(Int)= 0.01749337 - Iteration 10 RMS(Cart)= 0.00033177 RMS(Int)= 0.01715839 - Iteration 11 RMS(Cart)= 0.00031885 RMS(Int)= 0.01683671 - Iteration 12 RMS(Cart)= 0.00030671 RMS(Int)= 0.01652750 - Iteration 13 RMS(Cart)= 0.00029528 RMS(Int)= 0.01623001 - Iteration 14 RMS(Cart)= 0.00028451 RMS(Int)= 0.01594356 - Iteration 15 RMS(Cart)= 0.00027434 RMS(Int)= 0.01566750 - Iteration 16 RMS(Cart)= 0.00026472 RMS(Int)= 0.01540125 - Iteration 17 RMS(Cart)= 0.00025562 RMS(Int)= 0.01514427 - Iteration 18 RMS(Cart)= 0.00024700 RMS(Int)= 0.01489605 - Iteration 19 RMS(Cart)= 0.00023882 RMS(Int)= 0.01465614 - Iteration 20 RMS(Cart)= 0.00023105 RMS(Int)= 0.01442408 - Iteration 21 RMS(Cart)= 0.00022367 RMS(Int)= 0.01419949 - Iteration 22 RMS(Cart)= 0.00021664 RMS(Int)= 0.01398197 - Iteration 23 RMS(Cart)= 0.00020995 RMS(Int)= 0.01377119 - Iteration 24 RMS(Cart)= 0.00020357 RMS(Int)= 0.01356680 - Iteration 25 RMS(Cart)= 0.00019748 RMS(Int)= 0.01336850 - Iteration 26 RMS(Cart)= 0.00019167 RMS(Int)= 0.01317600 - Iteration 27 RMS(Cart)= 0.00018612 RMS(Int)= 0.01298902 - Iteration 28 RMS(Cart)= 0.00018080 RMS(Int)= 0.01280730 - Iteration 29 RMS(Cart)= 0.00017571 RMS(Int)= 0.01263059 - Iteration 30 RMS(Cart)= 0.00017084 RMS(Int)= 0.01245867 - Iteration 31 RMS(Cart)= 0.00016616 RMS(Int)= 0.01229130 - Iteration 32 RMS(Cart)= 0.00016168 RMS(Int)= 0.01212827 - Iteration 33 RMS(Cart)= 0.00015737 RMS(Int)= 0.01196937 - Iteration 34 RMS(Cart)= 0.00015323 RMS(Int)= 0.01181441 - Iteration 35 RMS(Cart)= 0.00014924 RMS(Int)= 0.01166319 - Iteration 36 RMS(Cart)= 0.00014541 RMS(Int)= 0.01151551 - Iteration 37 RMS(Cart)= 0.00014171 RMS(Int)= 0.01137116 - Iteration 38 RMS(Cart)= 0.00013815 RMS(Int)= 0.01122995 - Iteration 39 RMS(Cart)= 0.00013470 RMS(Int)= 0.01109166 - Iteration 40 RMS(Cart)= 0.00013137 RMS(Int)= 0.01095604 - Iteration 41 RMS(Cart)= 0.00012815 RMS(Int)= 0.01082280 - Iteration 42 RMS(Cart)= 0.00012502 RMS(Int)= 0.01069161 - Iteration 43 RMS(Cart)= 0.00012198 RMS(Int)= 0.01056199 - Iteration 44 RMS(Cart)= 0.00011902 RMS(Int)= 0.01043324 - Iteration 45 RMS(Cart)= 0.00011610 RMS(Int)= 0.01030421 - New curvilinear step failed, DQL= 4.43D+00 SP=-2.01D-01. - ITry= 9 IFail=1 DXMaxC= 3.23D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00116322 RMS(Int)= 0.01047989 - Iteration 2 RMS(Cart)= 0.00111157 RMS(Int)= 0.00929548 - Iteration 3 RMS(Cart)= 0.00109070 RMS(Int)= 0.00813846 - Iteration 4 RMS(Cart)= 0.00107890 RMS(Int)= 0.00699915 - Iteration 5 RMS(Cart)= 0.00106556 RMS(Int)= 0.00588026 - Iteration 6 RMS(Cart)= 0.00105344 RMS(Int)= 0.00478201 - Iteration 7 RMS(Cart)= 0.00104093 RMS(Int)= 0.00370787 - Iteration 8 RMS(Cart)= 0.00102565 RMS(Int)= 0.00266692 - Iteration 9 RMS(Cart)= 0.00100399 RMS(Int)= 0.00167973 - Iteration 10 RMS(Cart)= 0.00096742 RMS(Int)= 0.00079971 - Iteration 11 RMS(Cart)= 0.00086063 RMS(Int)= 0.00021030 - Iteration 12 RMS(Cart)= 0.00023536 RMS(Int)= 0.00003349 - Iteration 13 RMS(Cart)= 0.00001048 RMS(Int)= 0.00003167 - Iteration 14 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003167 - ITry=10 IFail=0 DXMaxC= 2.98D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47341 0.00028 0.00000 -0.00034 -0.00003 2.47338 - R2 1.83736 -0.00004 0.00000 0.00007 0.00001 1.83737 - R3 5.11228 0.00000 0.00000 0.04015 0.00402 5.11629 - R4 2.87874 0.00002 0.00000 0.00001 0.00000 2.87874 - R5 2.05988 -0.00000 0.00000 -0.00009 -0.00001 2.05987 - R6 2.05926 0.00006 0.00000 0.00048 0.00005 2.05930 - R7 2.05892 -0.00000 0.00000 -0.00008 -0.00001 2.05891 - R8 2.05961 -0.00001 0.00000 0.00087 0.00009 2.05970 - R9 2.05956 -0.00000 0.00000 0.00016 0.00002 2.05957 - R10 2.05776 0.00007 0.00000 0.00119 0.00012 2.05787 - A1 1.83920 0.00044 0.00000 0.02565 0.00271 1.84191 - A2 1.30245 -0.00044 0.00000 -0.02938 -0.00280 1.29966 - A3 3.13517 0.00032 0.00000 0.05762 0.00575 3.14092 - A4 1.94484 -0.00001 0.00000 -0.00283 -0.00028 1.94456 - A5 1.93766 0.00001 0.00000 0.00012 0.00001 1.93768 - A6 1.93609 -0.00001 0.00000 0.00253 0.00025 1.93635 - A7 1.88211 -0.00001 0.00000 -0.00092 -0.00009 1.88202 - A8 1.88454 0.00001 0.00000 0.00081 0.00008 1.88462 - A9 1.87590 0.00001 0.00000 0.00033 0.00003 1.87593 - A10 1.94349 -0.00014 0.00000 -0.01060 -0.00106 1.94243 - A11 1.93942 0.00002 0.00000 0.00506 0.00050 1.93992 - A12 1.93181 0.00025 0.00000 0.01486 0.00149 1.93329 - A13 1.87944 0.00002 0.00000 -0.00435 -0.00043 1.87901 - A14 1.88677 -0.00008 0.00000 -0.00749 -0.00075 1.88602 - A15 1.88049 -0.00008 0.00000 0.00208 0.00021 1.88070 - A16 2.18107 0.00004 0.00000 -0.03753 -0.00375 2.17732 - D1 1.57930 -0.00002 0.00000 -0.48953 -0.04895 1.53035 - D2 1.72241 0.00012 0.00000 0.22486 0.02249 1.74490 - D3 -2.97971 0.00002 0.00000 -0.28031 -0.02804 -3.00775 - D4 1.05053 -0.00000 0.00000 0.01976 0.00198 1.05251 - D5 -1.04464 0.00005 0.00000 0.02898 0.00290 -1.04174 - D6 -3.13335 -0.00003 0.00000 0.01325 0.00132 -3.13202 - D7 -1.04775 0.00001 0.00000 0.02275 0.00228 -1.04547 - D8 3.14026 0.00006 0.00000 0.03197 0.00320 -3.13972 - D9 1.05156 -0.00002 0.00000 0.01624 0.00162 1.05318 - D10 -3.13237 -0.00000 0.00000 0.02059 0.00206 -3.13031 - D11 1.05565 0.00005 0.00000 0.02981 0.00298 1.05863 - D12 -1.03306 -0.00003 0.00000 0.01409 0.00141 -1.03165 - D13 -0.37980 0.00009 0.00000 -0.23777 -0.02378 -0.40358 - D14 1.75305 0.00002 0.00000 -0.24649 -0.02465 1.72840 - D15 -2.50355 -0.00005 0.00000 -0.25437 -0.02544 -2.52899 - Item Value Threshold Converged? - Maximum Force 0.000442 0.000450 YES - RMS Force 0.000133 0.000300 YES - Maximum Displacement 0.029850 0.001800 NO - RMS Displacement 0.011707 0.001200 NO - Predicted change in Energy=-8.278907D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:35:25 2019, MaxMem= 671088640 cpu: 2.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.478237 -0.448837 -0.567171 - 2 8 0 1.357242 0.810485 -0.231662 - 3 6 0 -1.821885 0.083838 -0.369188 - 4 6 0 -1.563851 -0.401174 1.051663 - 5 1 0 -2.885786 0.073488 -0.606224 - 6 1 0 -1.311817 -0.547443 -1.096404 - 7 1 0 -1.456753 1.101236 -0.505774 - 8 1 0 -1.916836 -1.422869 1.191370 - 9 1 0 -2.074631 0.227688 1.780685 - 10 1 0 2.188906 -0.474530 -1.230229 - 11 1 0 -0.499446 -0.377455 1.280482 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308854 0.000000 - 3 C 3.348693 3.264012 0.000000 - 4 C 3.446331 3.412892 1.523364 0.000000 - 5 H 4.395344 4.322818 1.090037 2.172880 0.000000 - 6 H 2.841516 3.116990 1.089737 2.167743 1.761593 - 7 H 3.319739 2.842225 1.089530 2.166637 1.763092 - 8 H 3.945596 4.210995 2.171295 1.089944 2.531658 - 9 H 4.311959 4.020814 2.169454 1.089879 2.525686 - 10 H 0.972294 1.827584 4.140001 4.392676 5.142199 - 11 H 2.707425 2.673027 2.164034 1.088980 3.075325 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757269 0.000000 - 8 H 2.523158 3.076212 0.000000 - 9 H 3.075769 2.524432 1.759697 0.000000 - 10 H 3.504039 4.037165 4.860103 5.266542 0.000000 - 11 H 2.517623 2.508719 1.763470 1.760002 3.679719 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 5.31D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.675180 -0.147483 0.566240 - 2 8 0 -1.577558 0.063501 -0.721803 - 3 6 0 1.505199 0.779524 0.076757 - 4 6 0 1.668602 -0.731284 -0.029999 - 5 1 0 2.467381 1.275980 0.202924 - 6 1 0 0.878246 1.045750 0.927391 - 7 1 0 1.032587 1.184309 -0.817594 - 8 1 0 2.130709 -1.143769 0.866824 - 9 1 0 2.296916 -0.999826 -0.879083 - 10 1 0 -2.529410 0.235526 0.828826 - 11 1 0 0.702665 -1.215563 -0.165339 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7983954 2.7073842 2.6378130 - Leave Link 202 at Thu May 23 14:35:25 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.1200556168 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:35:26 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.17D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:35:26 2019, MaxMem= 671088640 cpu: 5.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:35:26 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999999 -0.001000 0.000146 0.000654 Ang= -0.14 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652950953190 - Leave Link 401 at Thu May 23 14:35:27 2019, MaxMem= 671088640 cpu: 17.2 elap: 0.9 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.712122292289 - DIIS: error= 8.77D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712122292289 IErMin= 1 ErrMin= 8.77D-04 - ErrMax= 8.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-04 BMatP= 3.46D-04 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.77D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - RMSDP=3.62D-05 MaxDP=8.44D-04 OVMax= 2.89D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.712223622833 Delta-E= -0.000101330543 Rises=F Damp=F - DIIS: error= 1.31D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712223622833 IErMin= 2 ErrMin= 1.31D-04 - ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-06 BMatP= 3.46D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 - Coeff-Com: -0.122D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.122D+00 0.112D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.06D-06 MaxDP=2.36D-04 DE=-1.01D-04 OVMax= 7.59D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -230.712213644981 Delta-E= 0.000009977852 Rises=F Damp=F - DIIS: error= 3.46D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712213644981 IErMin= 1 ErrMin= 3.46D-05 - ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 1.13D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.06D-06 MaxDP=2.36D-04 DE= 9.98D-06 OVMax= 3.85D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -230.712213894428 Delta-E= -0.000000249447 Rises=F Damp=F - DIIS: error= 3.84D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712213894428 IErMin= 1 ErrMin= 3.46D-05 - ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-07 BMatP= 1.13D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.422D+00 0.578D+00 - Coeff: 0.422D+00 0.578D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.33D-06 MaxDP=5.59D-05 DE=-2.49D-07 OVMax= 1.92D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.712214019121 Delta-E= -0.000000124693 Rises=F Damp=F - DIIS: error= 1.99D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712214019121 IErMin= 3 ErrMin= 1.99D-05 - ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 7.35D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.649D-01 0.327D+00 0.738D+00 - Coeff: -0.649D-01 0.327D+00 0.738D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.01D-06 MaxDP=4.89D-05 DE=-1.25D-07 OVMax= 2.71D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712214098298 Delta-E= -0.000000079177 Rises=F Damp=F - DIIS: error= 1.20D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712214098298 IErMin= 4 ErrMin= 1.20D-05 - ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 2.06D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.172D-01-0.365D-01-0.281D-01 0.108D+01 - Coeff: -0.172D-01-0.365D-01-0.281D-01 0.108D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.51D-07 MaxDP=4.19D-05 DE=-7.92D-08 OVMax= 2.91D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712214143943 Delta-E= -0.000000045645 Rises=F Damp=F - DIIS: error= 1.04D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712214143943 IErMin= 5 ErrMin= 1.04D-05 - ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 1.92D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.338D-01-0.186D+00-0.421D+00 0.170D+00 0.140D+01 - Coeff: 0.338D-01-0.186D+00-0.421D+00 0.170D+00 0.140D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.37D-06 MaxDP=7.03D-05 DE=-4.56D-08 OVMax= 4.77D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712214204202 Delta-E= -0.000000060259 Rises=F Damp=F - DIIS: error= 7.72D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712214204202 IErMin= 6 ErrMin= 7.72D-06 - ErrMax= 7.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-09 BMatP= 1.43D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.638D-02 0.113D+00 0.192D+00-0.136D+01-0.433D+00 0.249D+01 - Coeff: 0.638D-02 0.113D+00 0.192D+00-0.136D+01-0.433D+00 0.249D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.77D-06 MaxDP=1.44D-04 DE=-6.03D-08 OVMax= 9.73D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712214274533 Delta-E= -0.000000070331 Rises=F Damp=F - DIIS: error= 2.48D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712214274533 IErMin= 7 ErrMin= 2.48D-06 - ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 8.02D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.133D-01 0.998D-01 0.221D+00-0.355D+00-0.617D+00 0.525D+00 - Coeff-Com: 0.114D+01 - Coeff: -0.133D-01 0.998D-01 0.221D+00-0.355D+00-0.617D+00 0.525D+00 - Coeff: 0.114D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.10D-06 MaxDP=5.78D-05 DE=-7.03D-08 OVMax= 3.88D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712214283382 Delta-E= -0.000000008849 Rises=F Damp=F - DIIS: error= 7.00D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712214283382 IErMin= 8 ErrMin= 7.00D-07 - ErrMax= 7.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 1.44D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.139D-02-0.105D-01-0.133D-01 0.166D+00 0.331D-01-0.324D+00 - Coeff-Com: 0.194D-01 0.113D+01 - Coeff: -0.139D-02-0.105D-01-0.133D-01 0.166D+00 0.331D-01-0.324D+00 - Coeff: 0.194D-01 0.113D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.46D-07 MaxDP=1.32D-05 DE=-8.85D-09 OVMax= 8.49D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712214283891 Delta-E= -0.000000000509 Rises=F Damp=F - DIIS: error= 2.59D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712214283891 IErMin= 9 ErrMin= 2.59D-07 - ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-11 BMatP= 1.69D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.196D-02-0.234D-01-0.476D-01 0.118D+00 0.137D+00-0.202D+00 - Coeff-Com: -0.234D+00 0.381D+00 0.869D+00 - Coeff: 0.196D-02-0.234D-01-0.476D-01 0.118D+00 0.137D+00-0.202D+00 - Coeff: -0.234D+00 0.381D+00 0.869D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.14D-08 MaxDP=3.13D-06 DE=-5.09D-10 OVMax= 2.04D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712214283932 Delta-E= -0.000000000041 Rises=F Damp=F - DIIS: error= 8.64D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712214283932 IErMin=10 ErrMin= 8.64D-08 - ErrMax= 8.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-12 BMatP= 4.23D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.319D-03-0.472D-03-0.134D-02-0.110D-01 0.691D-02 0.214D-01 - Coeff-Com: -0.173D-01-0.980D-01 0.246D-01 0.107D+01 - Coeff: 0.319D-03-0.472D-03-0.134D-02-0.110D-01 0.691D-02 0.214D-01 - Coeff: -0.173D-01-0.980D-01 0.246D-01 0.107D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.91D-09 MaxDP=3.78D-07 DE=-4.12D-11 OVMax= 2.04D-06 - - SCF Done: E(UM062X) = -230.712214284 A.U. after 12 cycles - NFock= 12 Conv=0.89D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294975466584D+02 PE=-7.853814150677D+02 EE= 2.030515985086D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:35:58 2019, MaxMem= 671088640 cpu: 441.8 elap: 31.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 8.91D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709480 working-precision words and 3275 shell-pairs - IPart= 0 NShTot= 3275 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - IPart= 0 NShTot= 206 NBatch= 60 AvBLen= 3.4 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 1 NShTot= 203 NBatch= 57 AvBLen= 3.6 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 4 NShTot= 181 NBatch= 38 AvBLen= 4.8 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 10 NShTot= 163 NBatch= 26 AvBLen= 6.3 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 5 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 15 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 7 NShTot= 170 NBatch= 29 AvBLen= 5.9 - IPart= 6 NShTot= 173 NBatch= 32 AvBLen= 5.4 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475142 working-precision words and 3159 shell-pairs - PRISM was handed 33475142 working-precision words and 3159 shell-pairs - PRISM was handed 33475142 working-precision words and 3159 shell-pairs - PRISM was handed 33475142 working-precision words and 3159 shell-pairs - PRISM was handed 33475142 working-precision words and 3159 shell-pairs - PRISM was handed 33475142 working-precision words and 3159 shell-pairs - PRISM was handed 33475142 working-precision words and 3159 shell-pairs - PRISM was handed 33475142 working-precision words and 3159 shell-pairs - PRISM was handed 33475142 working-precision words and 3159 shell-pairs - PRISM was handed 33475142 working-precision words and 3159 shell-pairs - PRISM was handed 33475142 working-precision words and 3159 shell-pairs - PRISM was handed 33475142 working-precision words and 3159 shell-pairs - PRISM was handed 33475142 working-precision words and 3159 shell-pairs - PRISM was handed 33475142 working-precision words and 3159 shell-pairs - PRISM was handed 33475142 working-precision words and 3159 shell-pairs - PRISM was handed 33475142 working-precision words and 3159 shell-pairs - PRISM was handed 33475142 working-precision words and 3159 shell-pairs - PRISM was handed 33475142 working-precision words and 3159 shell-pairs - PRISM was handed 33475142 working-precision words and 3159 shell-pairs - PRISM was handed 33475142 working-precision words and 3159 shell-pairs - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 0 NShTot= 2145 NBatch= 195 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 19 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 7 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 3 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 2 NShTot= 1969 NBatch= 179 AvBLen= 11.0 - IPart= 4 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 8 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.493714430867D-01 Y= 2.087466785463D-01 Z= 5.252862280438D-01 - I= 1 X= -8.944784274596D-01 Y= -3.099176942964D+00 Z= 9.227502961933D+00 - I= 2 X= -2.336598542367D+00 Y= 1.558422815801D+00 Z= -1.124636518724D+01 - I= 3 X= 2.533620359892D+00 Y= 2.563207399179D+00 Z= 2.845445473914D-01 - I= 4 X= 2.740224835096D+00 Y= -2.277115650048D+00 Z= -7.361851719601D-02 - I= 5 X= 2.634712401652D+00 Y= 1.594023723416D+00 Z= 3.513673216483D-01 - I= 6 X= -1.251283577105D+00 Y= 1.155307079316D+00 Z= 2.226838047425D+00 - I= 7 X= -9.266637272098D-01 Y= 1.492848320282D+00 Z= -2.259251730676D+00 - I= 8 X= 1.403903400597D+00 Y= -1.417255344737D+00 Z= 2.199271343098D+00 - I= 9 X= 1.815737528577D+00 Y= -1.049917480621D+00 Z= -2.125302206701D+00 - I= 10 X= -3.685125250702D+00 Y= 1.327379133148D+00 Z= 1.803263915184D+00 - I= 11 X= -2.034049000972D+00 Y= -1.847723052771D+00 Z= -3.882504948643D-01 - Leave Link 701 at Thu May 23 14:35:58 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:35:58 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731753 working-precision words and 3277 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5371003 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - IPart= 17 NShTot= 303496 NShNF= 303496 NShFF= 0 MinMC= 7 - NShCPU= 303496 NBCPU= 7136 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 332182 NShNF= 332182 NShFF= 0 MinMC= 7 - NShCPU= 332182 NBCPU= 6782 AvBCPU= 49.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 196130 NShNF= 196130 NShFF= 0 MinMC= 7 - NShCPU= 196130 NBCPU= 5127 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 174408 NShNF= 174408 NShFF= 0 MinMC= 7 - NShCPU= 174408 NBCPU= 4666 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 192828 NShNF= 192828 NShFF= 0 MinMC= 7 - NShCPU= 192828 NBCPU= 4776 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 185698 NShNF= 185698 NShFF= 0 MinMC= 7 - NShCPU= 185698 NBCPU= 4604 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 221030 NShNF= 221030 NShFF= 0 MinMC= 7 - NShCPU= 221030 NBCPU= 4892 AvBCPU= 45.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 325270 NShNF= 325270 NShFF= 0 MinMC= 7 - NShCPU= 325270 NBCPU= 7478 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 199230 NShNF= 199230 NShFF= 0 MinMC= 7 - NShCPU= 199230 NBCPU= 4758 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 201881 NShNF= 201881 NShFF= 0 MinMC= 7 - NShCPU= 201881 NBCPU= 4555 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 209125 NShNF= 209125 NShFF= 0 MinMC= 7 - NShCPU= 209125 NBCPU= 5123 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 222584 NShNF= 222584 NShFF= 0 MinMC= 7 - NShCPU= 222584 NBCPU= 4671 AvBCPU= 47.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 188425 NShNF= 188425 NShFF= 0 MinMC= 7 - NShCPU= 188425 NBCPU= 4899 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 199494 NShNF= 199494 NShFF= 0 MinMC= 7 - NShCPU= 199494 NBCPU= 4636 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 180799 NShNF= 180799 NShFF= 0 MinMC= 7 - NShCPU= 180799 NBCPU= 4361 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 200251 NShNF= 200251 NShFF= 0 MinMC= 7 - NShCPU= 200251 NBCPU= 5089 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 150231 NShNF= 150231 NShFF= 0 MinMC= 7 - NShCPU= 150231 NBCPU= 3500 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 188461 NShNF= 188461 NShFF= 0 MinMC= 7 - NShCPU= 188461 NBCPU= 4569 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 225356 NShNF= 225356 NShFF= 0 MinMC= 7 - NShCPU= 225356 NBCPU= 5119 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 201255 NShNF= 201255 NShFF= 0 MinMC= 7 - NShCPU= 201255 NBCPU= 4515 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5776385 LenVP= 33471127 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 6 10971 of 12846 points in 14 batches and 87 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 8477 of 9524 points in 11 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 17974 of 19696 points in 16 batches and 109 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10916 of 11990 points in 9 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9254 of 9840 points in 9 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10434 of 11638 points in 12 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10062 of 10964 points in 9 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9173 of 9580 points in 7 batches and 26 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 17133 of 19026 points in 16 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 15953 of 17684 points in 17 batches and 87 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10314 of 11336 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 9467 of 10128 points in 9 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10142 of 10810 points in 9 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10435 of 11686 points in 11 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11476 of 12734 points in 13 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9487 of 10072 points in 10 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10663 of 12522 points in 13 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9837 of 10746 points in 11 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 12616 of 13830 points in 14 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10215 of 10704 points in 9 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.493714430867D-01 Y= 2.087466785463D-01 Z= 5.252862280438D-01 - I= 1 X= 2.726141382927D-04 Y= 2.461474275961D-06 Z= 3.731049051279D-04 - I= 2 X= -9.900702662247D-05 Y= 6.374964997735D-05 Z= 8.499444724031D-05 - I= 3 X= -1.121820238259D-05 Y= 3.007789754950D-05 Z= -1.691605946508D-05 - I= 4 X= 1.844139175633D-05 Y= -1.245949695416D-06 Z= 1.864538126818D-05 - I= 5 X= 8.672730668735D-06 Y= -2.581938324475D-06 Z= 1.826009748401D-05 - I= 6 X= 5.928691489521D-06 Y= 3.214753698799D-07 Z= -3.537991071800D-05 - I= 7 X= 7.172140368050D-06 Y= -1.484279242914D-05 Z= 7.963101761543D-06 - I= 8 X= 1.009159352727D-05 Y= -4.468353562714D-06 Z= 2.209377830464D-06 - I= 9 X= -2.083545852516D-05 Y= -2.028928798081D-06 Z= -1.847744883721D-05 - I= 10 X= -1.468418674291D-04 Y= -3.419602048194D-05 Z= -3.713692170753D-04 - I= 11 X= -4.501813120905D-05 Y= -3.724651387960D-05 Z= -6.303467478952D-05 - Leave Link 703 at Thu May 23 14:36:03 2019, MaxMem= 671088640 cpu: 92.5 elap: 4.6 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.49371443D-01 2.08746679D-01 5.25286228D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000272614 0.000002461 0.000373105 - 2 8 -0.000099007 0.000063750 0.000084994 - 3 6 -0.000011218 0.000030078 -0.000016916 - 4 6 0.000018441 -0.000001246 0.000018645 - 5 1 0.000008673 -0.000002582 0.000018260 - 6 1 0.000005929 0.000000321 -0.000035380 - 7 1 0.000007172 -0.000014843 0.000007963 - 8 1 0.000010092 -0.000004468 0.000002209 - 9 1 -0.000020835 -0.000002029 -0.000018477 - 10 1 -0.000146842 -0.000034196 -0.000371369 - 11 1 -0.000045018 -0.000037247 -0.000063035 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000373105 RMS 0.000111138 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000271680 0.000366200 0.000074964 - 2 8 -0.000075788 0.000046001 0.000115024 - 3 6 -0.000002974 -0.000027890 0.000023021 - 4 6 0.000017836 0.000019223 0.000001278 - 5 1 0.000008068 0.000018547 0.000002495 - 6 1 0.000004951 -0.000032253 -0.000014907 - 7 1 0.000003032 0.000013547 -0.000011935 - 8 1 0.000008537 0.000004574 -0.000005735 - 9 1 -0.000021029 -0.000018035 -0.000003487 - 10 1 -0.000159353 -0.000342021 -0.000135187 - 11 1 -0.000054960 -0.000047892 -0.000045531 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000366200 RMS 0.000111138 - Final forces over variables, Energy=-2.30712214D+02: - 2.83381528D-04-3.74065967D-05 3.18822914D-06 2.20407944D-05 - -2.80554457D-06 5.67914595D-05-3.77583757D-06-7.23996081D-06 - -5.03679650D-07 7.28432849D-05 4.39040824D-04-4.42446088D-04 - 3.23112261D-04-1.02432298D-05 1.16061927D-05-1.34102374D-05 - -9.45896696D-06 1.43582404D-05 7.96840066D-06-1.40197800D-04 - 2.47405360D-05 2.54516804D-04 1.60674856D-05-8.25388909D-05 - -8.01451314D-05 3.89692270D-05-1.51866385D-05 1.21889100D-04 - 2.08923688D-05-4.92026098D-06 5.22869262D-05-3.11462662D-05 - 6.09962581D-06 6.33068130D-05-2.01263794D-05-2.71270407D-06 - 5.44944831D-05-2.89387093D-05 8.73800719D-05 1.88790809D-05 - -4.66829529D-05 - Leave Link 716 at Thu May 23 14:36:03 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000320358 RMS 0.000063616 - Search for a saddle point. - Step number 71 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 67 68 69 70 71 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00522 0.00007 0.00194 0.00418 0.00605 - Eigenvalues --- 0.02206 0.02682 0.03728 0.04520 0.04558 - Eigenvalues --- 0.04707 0.09056 0.11528 0.11918 0.12999 - Eigenvalues --- 0.13550 0.16181 0.17402 0.29851 0.33730 - Eigenvalues --- 0.33923 0.34302 0.34905 0.35158 0.36650 - Eigenvalues --- 0.48719 0.52890 - Eigenvectors required to have negative eigenvalues: - D3 D1 D13 D15 D14 - 1 -0.45255 -0.44985 0.34151 0.33999 0.33878 - A16 A3 R3 A1 A2 - 1 0.29595 -0.24362 -0.24055 -0.08532 0.07522 - RFO step: Lambda0=1.932106293D-06 Lambda=-1.30863135D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00370430 RMS(Int)= 0.66330545 - New curvilinear step failed, DQL= 4.41D+00 SP=-8.83D-01. - ITry= 1 IFail=1 DXMaxC= 9.58D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00333327 RMS(Int)= 0.66613960 - New curvilinear step failed, DQL= 4.42D+00 SP=-9.03D-01. - ITry= 2 IFail=1 DXMaxC= 8.62D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00296249 RMS(Int)= 0.66896285 - New curvilinear step failed, DQL= 4.42D+00 SP=-6.74D-02. - ITry= 3 IFail=1 DXMaxC= 7.66D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00259218 RMS(Int)= 0.67176264 - New curvilinear step failed, DQL= 4.42D+00 SP=-6.11D-02. - ITry= 4 IFail=1 DXMaxC= 6.71D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00222187 RMS(Int)= 0.67450832 - New curvilinear step failed, DQL= 4.43D+00 SP=-5.42D-02. - ITry= 5 IFail=1 DXMaxC= 5.75D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00185155 RMS(Int)= 0.67712059 - New curvilinear step failed, DQL= 4.43D+00 SP=-4.64D-02. - ITry= 6 IFail=1 DXMaxC= 4.79D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00148124 RMS(Int)= 0.67929028 - New curvilinear step failed, DQL= 4.43D+00 SP=-3.77D-02. - ITry= 7 IFail=1 DXMaxC= 3.83D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00111093 RMS(Int)= 0.67743845 - New curvilinear step failed, DQL= 4.43D+00 SP=-9.88D-01. - ITry= 8 IFail=1 DXMaxC= 2.87D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00074062 RMS(Int)= 0.00546431 - Iteration 2 RMS(Cart)= 0.00002802 RMS(Int)= 0.00544010 - Iteration 3 RMS(Cart)= 0.00002776 RMS(Int)= 0.00541593 - Iteration 4 RMS(Cart)= 0.00002750 RMS(Int)= 0.00539175 - Iteration 5 RMS(Cart)= 0.00002724 RMS(Int)= 0.00536745 - Iteration 6 RMS(Cart)= 0.00002698 RMS(Int)= 0.00534284 - Iteration 7 RMS(Cart)= 0.00002671 RMS(Int)= 0.00531752 - Iteration 8 RMS(Cart)= 0.00002643 RMS(Int)= 0.00529029 - Iteration 9 RMS(Cart)= 0.00002610 RMS(Int)= 0.00525346 - Iteration 10 RMS(Cart)= 0.00002562 RMS(Int)= 0.69113311 - New curvilinear step failed, DQL= 4.44D+00 SP=-5.90D-03. - ITry= 9 IFail=1 DXMaxC= 2.54D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00037031 RMS(Int)= 0.00332665 - Iteration 2 RMS(Cart)= 0.00001150 RMS(Int)= 0.00331503 - Iteration 3 RMS(Cart)= 0.00001142 RMS(Int)= 0.00330349 - Iteration 4 RMS(Cart)= 0.00001134 RMS(Int)= 0.00329203 - Iteration 5 RMS(Cart)= 0.00001126 RMS(Int)= 0.00328065 - Iteration 6 RMS(Cart)= 0.00001118 RMS(Int)= 0.00326934 - Iteration 7 RMS(Cart)= 0.00001111 RMS(Int)= 0.00325811 - Iteration 8 RMS(Cart)= 0.00001103 RMS(Int)= 0.00324696 - Iteration 9 RMS(Cart)= 0.00001095 RMS(Int)= 0.00323588 - Iteration 10 RMS(Cart)= 0.00001088 RMS(Int)= 0.00322488 - Iteration 11 RMS(Cart)= 0.00001081 RMS(Int)= 0.00321395 - Iteration 12 RMS(Cart)= 0.00001073 RMS(Int)= 0.00320309 - Iteration 13 RMS(Cart)= 0.00001066 RMS(Int)= 0.00319230 - Iteration 14 RMS(Cart)= 0.00001059 RMS(Int)= 0.00318159 - Iteration 15 RMS(Cart)= 0.00001052 RMS(Int)= 0.00317094 - Iteration 16 RMS(Cart)= 0.00001045 RMS(Int)= 0.00316037 - Iteration 17 RMS(Cart)= 0.00001038 RMS(Int)= 0.00314986 - Iteration 18 RMS(Cart)= 0.00001031 RMS(Int)= 0.00313942 - Iteration 19 RMS(Cart)= 0.00001024 RMS(Int)= 0.00312905 - Iteration 20 RMS(Cart)= 0.00001017 RMS(Int)= 0.00311874 - Iteration 21 RMS(Cart)= 0.00001010 RMS(Int)= 0.00310850 - Iteration 22 RMS(Cart)= 0.00001004 RMS(Int)= 0.00309832 - Iteration 23 RMS(Cart)= 0.00000997 RMS(Int)= 0.00308821 - Iteration 24 RMS(Cart)= 0.00000991 RMS(Int)= 0.00307816 - Iteration 25 RMS(Cart)= 0.00000984 RMS(Int)= 0.00306817 - Iteration 26 RMS(Cart)= 0.00000978 RMS(Int)= 0.00305824 - Iteration 27 RMS(Cart)= 0.00000972 RMS(Int)= 0.00304838 - Iteration 28 RMS(Cart)= 0.00000965 RMS(Int)= 0.00303857 - Iteration 29 RMS(Cart)= 0.00000959 RMS(Int)= 0.00302882 - Iteration 30 RMS(Cart)= 0.00000953 RMS(Int)= 0.00301914 - Iteration 31 RMS(Cart)= 0.00000947 RMS(Int)= 0.00300950 - Iteration 32 RMS(Cart)= 0.00000941 RMS(Int)= 0.00299993 - Iteration 33 RMS(Cart)= 0.00000935 RMS(Int)= 0.00299041 - Iteration 34 RMS(Cart)= 0.00000929 RMS(Int)= 0.00298095 - Iteration 35 RMS(Cart)= 0.00000923 RMS(Int)= 0.00297154 - Iteration 36 RMS(Cart)= 0.00000917 RMS(Int)= 0.00296219 - Iteration 37 RMS(Cart)= 0.00000911 RMS(Int)= 0.00295288 - Iteration 38 RMS(Cart)= 0.00000906 RMS(Int)= 0.00294363 - Iteration 39 RMS(Cart)= 0.00000900 RMS(Int)= 0.00293443 - Iteration 40 RMS(Cart)= 0.00000894 RMS(Int)= 0.00292528 - Iteration 41 RMS(Cart)= 0.00000889 RMS(Int)= 0.00291618 - Iteration 42 RMS(Cart)= 0.00000883 RMS(Int)= 0.00290712 - Iteration 43 RMS(Cart)= 0.00000878 RMS(Int)= 0.00289811 - Iteration 44 RMS(Cart)= 0.00000872 RMS(Int)= 0.00288914 - Iteration 45 RMS(Cart)= 0.00000867 RMS(Int)= 0.00288022 - Iteration 46 RMS(Cart)= 0.00000862 RMS(Int)= 0.00287134 - Iteration 47 RMS(Cart)= 0.00000856 RMS(Int)= 0.00286250 - Iteration 48 RMS(Cart)= 0.00000851 RMS(Int)= 0.00285369 - Iteration 49 RMS(Cart)= 0.00000846 RMS(Int)= 0.00284492 - Iteration 50 RMS(Cart)= 0.00000841 RMS(Int)= 0.00283619 - Iteration 51 RMS(Cart)= 0.00000835 RMS(Int)= 0.00282748 - Iteration 52 RMS(Cart)= 0.00000830 RMS(Int)= 0.00281879 - Iteration 53 RMS(Cart)= 0.00000825 RMS(Int)= 0.00281013 - Iteration 54 RMS(Cart)= 0.00000820 RMS(Int)= 0.00280148 - Iteration 55 RMS(Cart)= 0.00000815 RMS(Int)= 0.00279283 - Iteration 56 RMS(Cart)= 0.00000810 RMS(Int)= 0.00278418 - Iteration 57 RMS(Cart)= 0.00000805 RMS(Int)= 0.00277552 - Iteration 58 RMS(Cart)= 0.00000800 RMS(Int)= 0.00276681 - Iteration 59 RMS(Cart)= 0.00000795 RMS(Int)= 0.00275803 - Iteration 60 RMS(Cart)= 0.00000790 RMS(Int)= 0.00274914 - Iteration 61 RMS(Cart)= 0.00000785 RMS(Int)= 0.00274004 - Iteration 62 RMS(Cart)= 0.00000780 RMS(Int)= 0.00273056 - Iteration 63 RMS(Cart)= 0.00000774 RMS(Int)= 0.00272024 - Iteration 64 RMS(Cart)= 0.00000768 RMS(Int)= 0.00270711 - Iteration 65 RMS(Cart)= 0.00000761 RMS(Int)= 0.69188376 - Iteration 66 RMS(Cart)= 0.00000621 RMS(Int)= 0.00270371 - Iteration 67 RMS(Cart)= 0.00000748 RMS(Int)= 0.00269564 - Iteration 68 RMS(Cart)= 0.00000755 RMS(Int)= 0.00268666 - Iteration 69 RMS(Cart)= 0.00000750 RMS(Int)= 0.00267708 - Iteration 70 RMS(Cart)= 0.00000744 RMS(Int)= 0.00266582 - Iteration 71 RMS(Cart)= 0.00000730 RMS(Int)= 0.00263804 - Iteration 72 RMS(Cart)= 0.00000714 RMS(Int)= 0.69200874 - New curvilinear step failed, DQL= 4.43D+00 SP=-9.75D-01. - ITry=10 IFail=1 DXMaxC= 2.63D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00740622 RMS(Int)= 0.66268701 XScale= 0.05609776 - RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00148124 RMS(Int)= 0.66232445 XScale= 0.05613955 - RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00029625 RMS(Int)= 0.03837616 XScale= 93.62881343 - RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00029625 RMS(Int)= 0.03748923 XScale= 27.10792845 - RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00029625 RMS(Int)= 0.03151936 XScale= 3.87002684 - RedQX1 iteration 3 Try 4 RMS(Cart)= 0.00029628 RMS(Int)= 0.66026876 XScale= 0.05630785 - RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00028917 RMS(Int)= 0.66012666 XScale= 0.05631950 - RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00005783 RMS(Int)= 0.02597981 XScale= 1.09382411 - RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00005785 RMS(Int)= 0.63899176 XScale= 0.05810459 - RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00005776 RMS(Int)= 0.63891971 XScale= 0.05811087 - RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00001155 RMS(Int)= 0.04472056 XScale= 0.58822451 - RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.02712190 XScale= 0.99184235 - RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.02615655 XScale= 1.07340527 - RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.02635697 XScale= 1.05300718 - RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.02658301 XScale= 1.03263003 - RedQX1 iteration 9 Try 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.02683677 XScale= 1.01227401 - RedQX1 iteration 9 Try 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.02712047 XScale= 0.99193936 - RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.02712045 XScale= 0.99194040 - RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.02689102 XScale= 1.00820644 - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47338 0.00008 0.00000 -0.00025 -0.00001 2.47337 - R2 1.83737 -0.00001 0.00000 0.00005 0.00000 1.83737 - R3 5.11629 -0.00001 0.00000 0.02339 0.00060 5.11689 - R4 2.87874 -0.00001 0.00000 -0.00011 -0.00000 2.87874 - R5 2.05987 -0.00001 0.00000 -0.00001 0.00000 2.05987 - R6 2.05930 0.00003 0.00000 -0.00014 -0.00000 2.05930 - R7 2.05891 0.00002 0.00000 0.00018 0.00001 2.05892 - R8 2.05970 -0.00001 0.00000 -0.00014 -0.00000 2.05969 - R9 2.05957 -0.00000 0.00000 0.00004 0.00000 2.05958 - R10 2.05787 -0.00002 0.00000 -0.00012 -0.00000 2.05787 - A1 1.84191 0.00015 0.00000 0.00357 0.00009 1.84200 - A2 1.29966 -0.00014 0.00000 -0.00265 -0.00007 1.29959 - A3 3.14092 0.00032 0.00000 0.02549 0.00065 3.14158 - A4 1.94456 0.00000 0.00000 0.00005 0.00000 1.94456 - A5 1.93768 -0.00001 0.00000 -0.00006 -0.00000 1.93767 - A6 1.93635 0.00001 0.00000 0.00057 0.00001 1.93636 - A7 1.88202 0.00000 0.00000 0.00013 0.00000 1.88203 - A8 1.88462 -0.00001 0.00000 -0.00073 -0.00002 1.88460 - A9 1.87593 0.00000 0.00000 0.00001 0.00000 1.87593 - A10 1.94243 -0.00001 0.00000 0.00049 0.00001 1.94245 - A11 1.93992 0.00002 0.00000 -0.00032 -0.00001 1.93991 - A12 1.93329 -0.00002 0.00000 -0.00077 -0.00002 1.93327 - A13 1.87901 -0.00001 0.00000 -0.00016 -0.00000 1.87901 - A14 1.88602 0.00001 0.00000 0.00071 0.00002 1.88604 - A15 1.88070 0.00001 0.00000 0.00008 0.00000 1.88070 - A16 2.17732 -0.00006 0.00000 -0.02273 -0.00058 2.17673 - D1 1.53035 0.00001 0.00000 -0.16047 -0.17489 1.35546 - D2 1.74490 0.00007 0.00000 0.06591 0.00169 1.74659 - D3 -3.00775 -0.00001 0.00000 -0.10163 -0.17338 3.10205 - D4 1.05251 0.00001 0.00000 0.01059 0.00027 1.05278 - D5 -1.04174 0.00002 0.00000 0.01068 0.00027 -1.04147 - D6 -3.13202 -0.00000 0.00000 0.01129 0.00029 -3.13173 - D7 -1.04547 0.00001 0.00000 0.01043 0.00027 -1.04521 - D8 -3.13972 0.00002 0.00000 0.01052 0.00027 -3.13945 - D9 1.05318 0.00000 0.00000 0.01113 0.00029 1.05347 - D10 -3.13031 0.00001 0.00000 0.01008 0.00026 -3.13005 - D11 1.05863 0.00001 0.00000 0.01017 0.00026 1.05889 - D12 -1.03165 -0.00000 0.00000 0.01078 0.00028 -1.03137 - D13 -0.40358 0.00003 0.00000 -0.07897 -0.00202 -0.40560 - D14 1.72840 0.00001 0.00000 -0.07838 -0.00201 1.72639 - D15 -2.52899 0.00001 0.00000 -0.07815 -0.00200 -2.53099 - Item Value Threshold Converged? - Maximum Force 0.000320 0.000450 YES - RMS Force 0.000064 0.000300 YES - Maximum Displacement 0.002453 0.001800 NO - RMS Displacement 0.000949 0.001200 YES - Predicted change in Energy=-2.958681D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:36:03 2019, MaxMem= 671088640 cpu: 4.1 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.478170 -0.449235 -0.567010 - 2 8 0 1.357685 0.810265 -0.231999 - 3 6 0 -1.821833 0.084093 -0.369103 - 4 6 0 -1.563852 -0.401052 1.051711 - 5 1 0 -2.885644 0.072854 -0.606507 - 6 1 0 -1.310949 -0.546542 -1.096303 - 7 1 0 -1.457580 1.101860 -0.505314 - 8 1 0 -1.915720 -1.423192 1.190970 - 9 1 0 -2.075671 0.227008 1.780698 - 10 1 0 2.188347 -0.475475 -1.230575 - 11 1 0 -0.499572 -0.376156 1.280979 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308851 0.000000 - 3 C 3.348675 3.264270 0.000000 - 4 C 3.446227 3.413295 1.523362 0.000000 - 5 H 4.395112 4.323179 1.090037 2.172880 0.000000 - 6 H 2.840564 3.116016 1.089735 2.167739 1.761594 - 7 H 3.320893 2.843492 1.089533 2.166648 1.763083 - 8 H 3.944310 4.210506 2.171302 1.089943 2.531764 - 9 H 4.312636 4.022322 2.169448 1.089880 2.525583 - 10 H 0.972295 1.827643 4.139661 4.392422 5.141547 - 11 H 2.707742 2.673220 2.164018 1.088979 3.075313 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757270 0.000000 - 8 H 2.523070 3.076225 0.000000 - 9 H 3.075763 2.524531 1.759694 0.000000 - 10 H 3.502593 4.038164 4.858541 5.267172 0.000000 - 11 H 2.517704 2.508616 1.763480 1.760004 3.680038 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 9.26D-04 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.675047 -0.148049 0.566142 - 2 8 0 -1.577870 0.064123 -0.721736 - 3 6 0 1.505233 0.779485 0.077133 - 4 6 0 1.668672 -0.731260 -0.030424 - 5 1 0 2.467298 1.275805 0.204717 - 6 1 0 0.877327 1.045188 0.927227 - 7 1 0 1.033669 1.184898 -0.817490 - 8 1 0 2.129488 -1.144404 0.866758 - 9 1 0 2.298160 -0.999262 -0.878810 - 10 1 0 -2.528920 0.235186 0.829561 - 11 1 0 0.702883 -1.215353 -0.167469 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7979171 2.7072421 2.6376229 - Leave Link 202 at Thu May 23 14:36:03 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.1183897792 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:36:03 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.17D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:36:04 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:36:04 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000335 0.000010 -0.000002 Ang= -0.04 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Leave Link 401 at Thu May 23 14:36:04 2019, MaxMem= 671088640 cpu: 3.1 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.712213803356 - DIIS: error= 7.22D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712213803356 IErMin= 1 ErrMin= 7.22D-05 - ErrMax= 7.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 2.51D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - RMSDP=3.06D-06 MaxDP=7.10D-05 OVMax= 2.34D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -230.712214545880 Delta-E= -0.000000742524 Rises=F Damp=F - DIIS: error= 1.07D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712214545880 IErMin= 2 ErrMin= 1.07D-05 - ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-08 BMatP= 2.51D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.126D+00 0.113D+01 - Coeff: -0.126D+00 0.113D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.10D-07 MaxDP=1.99D-05 DE=-7.43D-07 OVMax= 7.98D-05 - - Cycle 3 Pass 1 IDiag 1: - E= -230.712214581628 Delta-E= -0.000000035749 Rises=F Damp=F - DIIS: error= 3.62D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712214581628 IErMin= 3 ErrMin= 3.62D-06 - ErrMax= 3.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-09 BMatP= 5.98D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.237D-01 0.122D+00 0.902D+00 - Coeff: -0.237D-01 0.122D+00 0.902D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.42D-07 MaxDP=1.03D-05 DE=-3.57D-08 OVMax= 5.05D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -230.712214583650 Delta-E= -0.000000002022 Rises=F Damp=F - DIIS: error= 3.78D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712214583650 IErMin= 3 ErrMin= 3.62D-06 - ErrMax= 3.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-09 BMatP= 5.93D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.852D-02-0.139D+00 0.599D+00 0.531D+00 - Coeff: 0.852D-02-0.139D+00 0.599D+00 0.531D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.39D-07 MaxDP=6.33D-06 DE=-2.02D-09 OVMax= 3.55D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -230.712214585821 Delta-E= -0.000000002171 Rises=F Damp=F - DIIS: error= 1.93D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712214585821 IErMin= 5 ErrMin= 1.93D-06 - ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-10 BMatP= 5.93D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.197D-02-0.116D-01-0.695D-01-0.177D-02 0.108D+01 - Coeff: 0.197D-02-0.116D-01-0.695D-01-0.177D-02 0.108D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.44D-07 MaxDP=7.33D-06 DE=-2.17D-09 OVMax= 4.97D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712214587116 Delta-E= -0.000000001295 Rises=F Damp=F - DIIS: error= 1.71D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712214587116 IErMin= 6 ErrMin= 1.71D-06 - ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-10 BMatP= 5.39D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.713D-02 0.103D+00-0.359D+00-0.363D+00-0.853D+00 0.248D+01 - Coeff: -0.713D-02 0.103D+00-0.359D+00-0.363D+00-0.853D+00 0.248D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.64D-07 MaxDP=1.87D-05 DE=-1.29D-09 OVMax= 1.27D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712214589561 Delta-E= -0.000000002446 Rises=F Damp=F - DIIS: error= 1.06D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712214589561 IErMin= 7 ErrMin= 1.06D-06 - ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 3.70D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.566D-03-0.333D-02 0.851D-01 0.468D-01-0.516D+00-0.462D+00 - Coeff-Com: 0.185D+01 - Coeff: -0.566D-03-0.333D-02 0.851D-01 0.468D-01-0.516D+00-0.462D+00 - Coeff: 0.185D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.65D-07 MaxDP=1.91D-05 DE=-2.45D-09 OVMax= 1.28D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712214590825 Delta-E= -0.000000001264 Rises=F Damp=F - DIIS: error= 3.85D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712214590825 IErMin= 8 ErrMin= 3.85D-07 - ErrMax= 3.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-11 BMatP= 1.51D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.236D-02-0.391D-01 0.164D+00 0.149D+00 0.167D+00-0.122D+01 - Coeff-Com: 0.804D+00 0.968D+00 - Coeff: 0.236D-02-0.391D-01 0.164D+00 0.149D+00 0.167D+00-0.122D+01 - Coeff: 0.804D+00 0.968D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.71D-07 MaxDP=8.99D-06 DE=-1.26D-09 OVMax= 6.01D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712214591006 Delta-E= -0.000000000181 Rises=F Damp=F - DIIS: error= 6.32D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712214591006 IErMin= 9 ErrMin= 6.32D-08 - ErrMax= 6.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 4.11D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.336D-03-0.403D-02 0.610D-02 0.888D-02 0.132D+00-0.125D+00 - Coeff-Com: -0.157D+00 0.133D+00 0.101D+01 - Coeff: 0.336D-03-0.403D-02 0.610D-02 0.888D-02 0.132D+00-0.125D+00 - Coeff: -0.157D+00 0.133D+00 0.101D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.45D-08 MaxDP=1.30D-06 DE=-1.81D-10 OVMax= 8.45D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712214591009 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 1.91D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712214591009 IErMin=10 ErrMin= 1.91D-08 - ErrMax= 1.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 2.57D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.163D-03 0.300D-02-0.149D-01-0.129D-01 0.169D-01 0.854D-01 - Coeff-Com: -0.109D+00-0.664D-01 0.194D+00 0.904D+00 - Coeff: -0.163D-03 0.300D-02-0.149D-01-0.129D-01 0.169D-01 0.854D-01 - Coeff: -0.109D+00-0.664D-01 0.194D+00 0.904D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.23D-09 MaxDP=1.61D-07 DE=-2.39D-12 OVMax= 9.91D-07 - - SCF Done: E(UM062X) = -230.712214591 A.U. after 10 cycles - NFock= 10 Conv=0.32D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294975309567D+02 PE=-7.853780015610D+02 EE= 2.030498662341D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:36:31 2019, MaxMem= 671088640 cpu: 397.9 elap: 27.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.23D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709480 working-precision words and 3275 shell-pairs - IPart= 0 NShTot= 3275 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461308 working-precision words and 3388 shell-pairs - PRISM was handed 33461308 working-precision words and 3388 shell-pairs - PRISM was handed 33461308 working-precision words and 3388 shell-pairs - PRISM was handed 33461308 working-precision words and 3388 shell-pairs - PRISM was handed 33461308 working-precision words and 3388 shell-pairs - PRISM was handed 33461308 working-precision words and 3388 shell-pairs - PRISM was handed 33461308 working-precision words and 3388 shell-pairs - PRISM was handed 33461308 working-precision words and 3388 shell-pairs - PRISM was handed 33461308 working-precision words and 3388 shell-pairs - PRISM was handed 33461308 working-precision words and 3388 shell-pairs - PRISM was handed 33461308 working-precision words and 3388 shell-pairs - PRISM was handed 33461308 working-precision words and 3388 shell-pairs - PRISM was handed 33461308 working-precision words and 3388 shell-pairs - PRISM was handed 33461308 working-precision words and 3388 shell-pairs - PRISM was handed 33461308 working-precision words and 3388 shell-pairs - PRISM was handed 33461308 working-precision words and 3388 shell-pairs - PRISM was handed 33461308 working-precision words and 3388 shell-pairs - PRISM was handed 33461308 working-precision words and 3388 shell-pairs - PRISM was handed 33461308 working-precision words and 3388 shell-pairs - PRISM was handed 33461308 working-precision words and 3388 shell-pairs - IPart= 6 NShTot= 173 NBatch= 32 AvBLen= 5.4 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 0 NShTot= 206 NBatch= 60 AvBLen= 3.4 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 1 NShTot= 203 NBatch= 57 AvBLen= 3.6 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 5 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 4 NShTot= 181 NBatch= 38 AvBLen= 4.8 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 15 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 10 NShTot= 163 NBatch= 26 AvBLen= 6.3 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475168 working-precision words and 3158 shell-pairs - PRISM was handed 33475168 working-precision words and 3158 shell-pairs - PRISM was handed 33475168 working-precision words and 3158 shell-pairs - PRISM was handed 33475168 working-precision words and 3158 shell-pairs - PRISM was handed 33475168 working-precision words and 3158 shell-pairs - PRISM was handed 33475168 working-precision words and 3158 shell-pairs - PRISM was handed 33475168 working-precision words and 3158 shell-pairs - PRISM was handed 33475168 working-precision words and 3158 shell-pairs - PRISM was handed 33475168 working-precision words and 3158 shell-pairs - PRISM was handed 33475168 working-precision words and 3158 shell-pairs - PRISM was handed 33475168 working-precision words and 3158 shell-pairs - PRISM was handed 33475168 working-precision words and 3158 shell-pairs - PRISM was handed 33475168 working-precision words and 3158 shell-pairs - PRISM was handed 33475168 working-precision words and 3158 shell-pairs - PRISM was handed 33475168 working-precision words and 3158 shell-pairs - PRISM was handed 33475168 working-precision words and 3158 shell-pairs - PRISM was handed 33475168 working-precision words and 3158 shell-pairs - PRISM was handed 33475168 working-precision words and 3158 shell-pairs - PRISM was handed 33475168 working-precision words and 3158 shell-pairs - PRISM was handed 33475168 working-precision words and 3158 shell-pairs - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 7 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 19 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 8 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 4 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 0 NShTot= 2145 NBatch= 195 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.489658733566D-01 Y= 2.085823411491D-01 Z= 5.258155897105D-01 - I= 1 X= -8.926383372812D-01 Y= -3.109684083143D+00 Z= 9.223648702457D+00 - I= 2 X= -2.339659281231D+00 Y= 1.568616620887D+00 Z= -1.124524311629D+01 - I= 3 X= 2.533443880020D+00 Y= 2.562975697349D+00 Z= 2.856349379589D-01 - I= 4 X= 2.739871195438D+00 Y= -2.277090382524D+00 Z= -7.489780959321D-02 - I= 5 X= 2.634387594240D+00 Y= 1.593647377776D+00 Z= 3.550690407319D-01 - I= 6 X= -1.253228939095D+00 Y= 1.154196937113D+00 Z= 2.225931119419D+00 - I= 7 X= -9.244544905587D-01 Y= 1.494203891462D+00 Z= -2.259545683383D+00 - I= 8 X= 1.400815144124D+00 Y= -1.418927746321D+00 Z= 2.200097108422D+00 - I= 9 X= 1.818525913232D+00 Y= -1.048500196577D+00 Z= -2.123642281267D+00 - I= 10 X= -3.683502067032D+00 Y= 1.327692971389D+00 Z= 1.806175258037D+00 - I= 11 X= -2.033560611856D+00 Y= -1.847131087412D+00 Z= -3.932272764906D-01 - Leave Link 701 at Thu May 23 14:36:32 2019, MaxMem= 671088640 cpu: 12.1 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:36:32 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731753 working-precision words and 3277 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5371003 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - IPart= 2 NShTot= 341081 NShNF= 341081 NShFF= 0 MinMC= 7 - NShCPU= 341081 NBCPU= 7421 AvBCPU= 46.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 158928 NShNF= 158928 NShFF= 0 MinMC= 7 - NShCPU= 158928 NBCPU= 4498 AvBCPU= 35.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 175463 NShNF= 175463 NShFF= 0 MinMC= 7 - NShCPU= 175463 NBCPU= 4050 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 170024 NShNF= 170024 NShFF= 0 MinMC= 7 - NShCPU= 170024 NBCPU= 3969 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 182031 NShNF= 182031 NShFF= 0 MinMC= 7 - NShCPU= 182031 NBCPU= 4697 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 337525 NShNF= 337525 NShFF= 0 MinMC= 7 - NShCPU= 337525 NBCPU= 7599 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 217702 NShNF= 217702 NShFF= 0 MinMC= 7 - NShCPU= 217702 NBCPU= 5053 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 232854 NShNF= 232854 NShFF= 0 MinMC= 7 - NShCPU= 232854 NBCPU= 5569 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 213661 NShNF= 213661 NShFF= 0 MinMC= 7 - NShCPU= 213661 NBCPU= 5003 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 120170 NShNF= 120170 NShFF= 0 MinMC= 7 - NShCPU= 120170 NBCPU= 3057 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 224242 NShNF= 224242 NShFF= 0 MinMC= 7 - NShCPU= 224242 NBCPU= 5137 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 150415 NShNF= 150415 NShFF= 0 MinMC= 7 - NShCPU= 150415 NBCPU= 4165 AvBCPU= 36.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 217468 NShNF= 217468 NShFF= 0 MinMC= 7 - NShCPU= 217468 NBCPU= 4425 AvBCPU= 49.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 211143 NShNF= 211143 NShFF= 0 MinMC= 7 - NShCPU= 211143 NBCPU= 5370 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 227761 NShNF= 227761 NShFF= 0 MinMC= 7 - NShCPU= 227761 NBCPU= 5115 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 170459 NShNF= 170459 NShFF= 0 MinMC= 7 - NShCPU= 170459 NBCPU= 4217 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 167348 NShNF= 167348 NShFF= 0 MinMC= 7 - NShCPU= 167348 NBCPU= 3785 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 219342 NShNF= 219342 NShFF= 0 MinMC= 7 - NShCPU= 219342 NBCPU= 5257 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 335844 NShNF= 335844 NShFF= 0 MinMC= 7 - NShCPU= 335844 NBCPU= 7669 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 224674 NShNF= 224674 NShFF= 0 MinMC= 7 - NShCPU= 224674 NBCPU= 5183 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5776385 LenVP= 33471127 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 17 10979 of 12860 points in 15 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10075 of 11336 points in 11 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 8323 of 8618 points in 7 batches and 35 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 12661 of 15696 points in 17 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10597 of 12290 points in 12 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 9429 of 9882 points in 8 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 14728 of 15522 points in 14 batches and 94 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9788 of 10550 points in 9 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11058 of 12748 points in 13 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 16622 of 18380 points in 17 batches and 114 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 16745 of 18038 points in 15 batches and 87 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11332 of 12276 points in 11 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9944 of 10444 points in 10 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 9578 of 10220 points in 8 batches and 38 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 9321 of 10234 points in 9 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11058 of 12116 points in 12 batches and 87 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10188 of 10648 points in 10 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 8920 of 9468 points in 9 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 12182 of 12952 points in 11 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11467 of 13078 points in 12 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.489658733566D-01 Y= 2.085823411491D-01 Z= 5.258155897105D-01 - I= 1 X= 2.652182628459D-04 Y= 8.451848501068D-06 Z= 3.662875108574D-04 - I= 2 X= -9.545432888514D-05 Y= 6.037469027365D-05 Z= 7.990839093530D-05 - I= 3 X= -1.324484258003D-05 Y= 2.709113878430D-05 Z= -1.762492663199D-05 - I= 4 X= 1.884116837569D-05 Y= -2.038341621713D-06 Z= 2.367123281202D-05 - I= 5 X= 8.626523823274D-06 Y= -2.406466747207D-06 Z= 1.735218172860D-05 - I= 6 X= 5.963229494199D-06 Y= 3.532791483796D-07 Z= -3.439387988813D-05 - I= 7 X= 7.742472286965D-06 Y= -1.362042989173D-05 Z= 7.403344426393D-06 - I= 8 X= 1.059864305697D-05 Y= -4.811292043883D-06 Z= 2.083323395574D-06 - I= 9 X= -2.036835642683D-05 Y= -1.815194784482D-06 Z= -1.852149767378D-05 - I= 10 X= -1.443240510226D-04 Y= -3.637499535114D-05 Z= -3.602533454872D-04 - I= 11 X= -4.359872096904D-05 Y= -3.520423637116D-05 Z= -6.591233454478D-05 - Leave Link 703 at Thu May 23 14:36:37 2019, MaxMem= 671088640 cpu: 93.1 elap: 4.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.48965873D-01 2.08582341D-01 5.25815590D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000265218 0.000008452 0.000366288 - 2 8 -0.000095454 0.000060375 0.000079908 - 3 6 -0.000013245 0.000027091 -0.000017625 - 4 6 0.000018841 -0.000002038 0.000023671 - 5 1 0.000008627 -0.000002406 0.000017352 - 6 1 0.000005963 0.000000353 -0.000034394 - 7 1 0.000007742 -0.000013620 0.000007403 - 8 1 0.000010599 -0.000004811 0.000002083 - 9 1 -0.000020368 -0.000001815 -0.000018521 - 10 1 -0.000144324 -0.000036375 -0.000360253 - 11 1 -0.000043599 -0.000035204 -0.000065912 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000366288 RMS 0.000108444 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000266157 0.000356903 0.000079746 - 2 8 -0.000073391 0.000042842 0.000109180 - 3 6 -0.000005762 -0.000027599 0.000020618 - 4 6 0.000018131 0.000024184 0.000002423 - 5 1 0.000008055 0.000017636 0.000002322 - 6 1 0.000005006 -0.000031346 -0.000014526 - 7 1 0.000003904 0.000012623 -0.000011211 - 8 1 0.000008929 0.000004631 -0.000006217 - 9 1 -0.000020528 -0.000018109 -0.000003445 - 10 1 -0.000157375 -0.000330610 -0.000133661 - 11 1 -0.000053124 -0.000051155 -0.000045228 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000356903 RMS 0.000108444 - Final forces over variables, Energy=-2.30712215D+02: - 7.99123625D-05-1.42839827D-05-1.01844168D-05-1.22085870D-05 - -8.63222052D-06 2.94964103D-05 1.60280558D-05-7.11715093D-06 - -3.52089640D-06-1.75127858D-05 1.51779692D-04-1.38879566D-04 - 3.20357927D-04 4.72441837D-06-1.15473062D-05 1.20361289D-05 - 2.94372315D-06-1.23261851D-05 3.86774720D-06-1.26586736D-05 - 1.93412840D-05-2.19905963D-05-6.40510382D-06 8.73043120D-06 - 1.40042351D-05-5.71317881D-05 8.54975959D-06 7.21144024D-05 - -8.20930399D-06 1.17040167D-05 1.52929921D-05-4.85007990D-07 - 1.26168459D-05 1.62058213D-05 4.27821174D-07 7.42548018D-06 - 1.10144555D-05-4.76354454D-06 3.10368655D-05 7.35303835D-06 - 1.16319266D-05 - Leave Link 716 at Thu May 23 14:36:37 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - GSVD: received Info= 1 from GESDD. - Internal Forces: Max 0.000389685 RMS 0.000072337 - Search for a saddle point. - Step number 72 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 67 68 69 70 71 - 72 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00002 0.00017 0.00154 0.00318 0.00510 - Eigenvalues --- 0.02045 0.02832 0.03728 0.04520 0.04557 - Eigenvalues --- 0.04691 0.09055 0.11528 0.11918 0.12881 - Eigenvalues --- 0.13495 0.16181 0.17392 0.29851 0.33730 - Eigenvalues --- 0.33923 0.34302 0.34905 0.35158 0.36649 - Eigenvalues --- 0.48713 0.52884 - Eigenvectors required to have negative eigenvalues: - D3 D1 D14 D15 D13 - 1 0.71845 0.66382 -0.11052 -0.10900 -0.10875 - A3 R3 D2 A16 A1 - 1 -0.04857 -0.04802 0.04143 0.02159 -0.00989 - RFO step: Lambda0=1.698341971D-05 Lambda=-3.27837130D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00591775 RMS(Int)= 0.63839850 - New curvilinear step failed, DQL= 4.34D+00 SP=-7.87D-01. - ITry= 1 IFail=1 DXMaxC= 1.31D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00502467 RMS(Int)= 0.64477348 - New curvilinear step failed, DQL= 4.34D+00 SP=-8.19D-01. - ITry= 2 IFail=1 DXMaxC= 1.12D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00475086 RMS(Int)= 0.64935446 - New curvilinear step failed, DQL= 4.36D+00 SP=-8.50D-01. - ITry= 3 IFail=1 DXMaxC= 1.08D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00399121 RMS(Int)= 0.65521486 - New curvilinear step failed, DQL= 4.37D+00 SP=-8.80D-01. - ITry= 4 IFail=1 DXMaxC= 9.64D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00336529 RMS(Int)= 0.66061297 - New curvilinear step failed, DQL= 4.38D+00 SP=-9.08D-01. - ITry= 5 IFail=1 DXMaxC= 7.92D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00291112 RMS(Int)= 0.66596170 - New curvilinear step failed, DQL= 4.40D+00 SP=-9.34D-01. - ITry= 6 IFail=1 DXMaxC= 6.73D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00233086 RMS(Int)= 0.67150062 - New curvilinear step failed, DQL= 4.41D+00 SP=-9.56D-01. - ITry= 7 IFail=1 DXMaxC= 5.38D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00174133 RMS(Int)= 0.67706427 - New curvilinear step failed, DQL= 4.43D+00 SP=-9.75D-01. - ITry= 8 IFail=1 DXMaxC= 4.00D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00112213 RMS(Int)= 0.68268942 - New curvilinear step failed, DQL= 4.43D+00 SP=-9.89D-01. - ITry= 9 IFail=1 DXMaxC= 2.63D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00055707 RMS(Int)= 0.68825621 - Iteration 2 RMS(Cart)= 0.00039835 RMS(Int)= 0.02013551 - New curvilinear step failed, DQL= 4.44D+00 SP=-9.88D-01. - ITry=10 IFail=1 DXMaxC= 2.31D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01374633 RMS(Int)= 0.63710753 XScale= 0.09440457 - RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00274927 RMS(Int)= 0.63938564 XScale= 0.09413213 - RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00054985 RMS(Int)= 0.63984839 XScale= 0.09407693 - RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00010997 RMS(Int)= 0.63993690 XScale= 0.09406644 - RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00002199 RMS(Int)= 0.48648507 XScale= 0.12084900 - Old curvilinear step not converged, using linear step: - SCX= 7.79D-01 DXMaxT= 3.00D-01 SCLim= 1.50D-01 Fact= 1.93D-01 - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47337 0.00008 0.00000 -0.00005 0.00020 2.47357 - R2 1.83737 -0.00001 0.00000 -0.00003 0.00017 1.83754 - R3 5.11689 -0.00001 0.00000 0.05270 0.01030 5.12719 - R4 2.87874 -0.00001 0.00000 -0.00023 0.00002 2.87876 - R5 2.05987 -0.00001 0.00000 0.00000 0.00009 2.05996 - R6 2.05930 0.00003 0.00000 -0.00007 0.00008 2.05938 - R7 2.05892 0.00002 0.00000 0.00009 0.00014 2.05906 - R8 2.05969 -0.00001 0.00000 0.00003 0.00016 2.05986 - R9 2.05958 -0.00000 0.00000 0.00005 0.00012 2.05970 - R10 2.05787 -0.00002 0.00000 0.00038 0.00019 2.05806 - A1 1.84200 0.00018 0.00000 0.01162 0.00235 1.84435 - A2 1.29959 -0.00010 0.00000 -0.00112 -0.00025 1.29934 - A3 3.14158 0.00039 0.00000 0.04915 -0.00944 3.13214 - A4 1.94456 0.00000 0.00000 -0.00103 -0.00024 1.94432 - A5 1.93767 -0.00001 0.00000 0.00052 0.00006 1.93773 - A6 1.93636 0.00001 0.00000 -0.00003 0.00004 1.93640 - A7 1.88203 0.00000 0.00000 0.00006 0.00007 1.88210 - A8 1.88460 -0.00001 0.00000 -0.00028 -0.00006 1.88454 - A9 1.87593 0.00000 0.00000 0.00079 0.00014 1.87608 - A10 1.94245 -0.00001 0.00000 -0.00033 -0.00001 1.94243 - A11 1.93991 0.00002 0.00000 -0.00091 -0.00022 1.93969 - A12 1.93327 -0.00002 0.00000 0.00350 0.00063 1.93390 - A13 1.87901 -0.00001 0.00000 -0.00056 -0.00012 1.87889 - A14 1.88604 0.00001 0.00000 -0.00021 -0.00005 1.88599 - A15 1.88070 0.00001 0.00000 -0.00162 -0.00024 1.88045 - A16 2.17673 -0.00005 0.00000 -0.02752 -0.00544 2.17129 - D1 1.35546 0.00002 0.00000 0.27346 3.13518 -1.79255 - D2 1.74659 0.00007 0.00000 -0.03685 -0.00701 1.73958 - D3 3.10205 -0.00002 0.00000 0.22325 3.12559 -0.05554 - D4 1.05278 0.00001 0.00000 -0.00653 -0.00125 1.05153 - D5 -1.04147 0.00002 0.00000 -0.00498 -0.00094 -1.04241 - D6 -3.13173 -0.00000 0.00000 -0.00466 -0.00090 -3.13264 - D7 -1.04521 0.00001 0.00000 -0.00627 -0.00122 -1.04642 - D8 -3.13945 0.00002 0.00000 -0.00472 -0.00091 -3.14036 - D9 1.05347 -0.00000 0.00000 -0.00440 -0.00087 1.05260 - D10 -3.13005 0.00001 0.00000 -0.00759 -0.00146 -3.13151 - D11 1.05889 0.00001 0.00000 -0.00604 -0.00115 1.05774 - D12 -1.03137 -0.00000 0.00000 -0.00572 -0.00112 -1.03249 - D13 -0.40560 0.00003 0.00000 0.11813 0.02262 -0.38298 - D14 1.72639 0.00001 0.00000 0.11976 0.02296 1.74935 - D15 -2.53099 0.00001 0.00000 0.11816 0.02267 -2.50832 - Item Value Threshold Converged? - Maximum Force 0.000390 0.000450 YES - RMS Force 0.000072 0.000300 YES - Maximum Displacement 0.033114 0.001800 NO - RMS Displacement 0.013242 0.001200 NO - Predicted change in Energy=-8.120861D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:36:37 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.474107 -0.442380 -0.571496 - 2 8 0 1.356875 0.813108 -0.220250 - 3 6 0 -1.815026 0.079465 -0.369866 - 4 6 0 -1.566215 -0.402057 1.053826 - 5 1 0 -2.878301 0.078074 -0.610139 - 6 1 0 -1.308602 -0.559617 -1.092863 - 7 1 0 -1.440057 1.092956 -0.509444 - 8 1 0 -1.930199 -1.419515 1.196862 - 9 1 0 -2.072977 0.235191 1.778454 - 10 1 0 2.176140 -0.462560 -1.244012 - 11 1 0 -0.502365 -0.388237 1.286475 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308956 0.000000 - 3 C 3.336372 3.259076 0.000000 - 4 C 3.447732 3.412382 1.523374 0.000000 - 5 H 4.383586 4.316133 1.090086 2.172757 0.000000 - 6 H 2.833556 3.122594 1.089778 2.167824 1.761712 - 7 H 3.294459 2.825734 1.089609 2.166746 1.763142 - 8 H 3.958685 4.218729 2.171369 1.090030 2.531190 - 9 H 4.308500 4.011570 2.169348 1.089944 2.525590 - 10 H 0.972386 1.829375 4.121569 4.391917 5.122641 - 11 H 2.713195 2.677728 2.164553 1.089079 3.075657 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757457 0.000000 - 8 H 2.523619 3.076399 0.000000 - 9 H 3.075785 2.524050 1.759740 0.000000 - 10 H 3.489368 4.004509 4.871925 5.260908 0.000000 - 11 H 2.518062 2.509686 1.763597 1.759980 3.685549 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 4.44D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.671835 -0.125197 0.571694 - 2 8 0 -1.576854 0.030012 -0.724552 - 3 6 0 1.496772 0.782758 0.055047 - 4 6 0 1.672388 -0.729061 -0.010002 - 5 1 0 2.455974 1.290634 0.156435 - 6 1 0 0.876556 1.068119 0.904469 - 7 1 0 1.011308 1.157646 -0.845526 - 8 1 0 2.148545 -1.111458 0.892889 - 9 1 0 2.293517 -1.016430 -0.858292 - 10 1 0 -2.520901 0.276715 0.822873 - 11 1 0 0.709552 -1.225934 -0.120258 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7995618 2.7121440 2.6454968 - Leave Link 202 at Thu May 23 14:36:37 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.1728052228 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:36:37 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:36:38 2019, MaxMem= 671088640 cpu: 6.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:36:38 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999859 0.016733 -0.000438 -0.001101 Ang= 1.92 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652935488653 - Leave Link 401 at Thu May 23 14:36:38 2019, MaxMem= 671088640 cpu: 11.9 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.712043341756 - DIIS: error= 6.60D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712043341756 IErMin= 1 ErrMin= 6.60D-04 - ErrMax= 6.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-04 BMatP= 4.77D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.60D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - RMSDP=4.29D-05 MaxDP=1.22D-03 OVMax= 4.38D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.712211820802 Delta-E= -0.000168479046 Rises=F Damp=F - DIIS: error= 2.02D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712211820802 IErMin= 2 ErrMin= 2.02D-04 - ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 4.77D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 - Coeff-Com: -0.153D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.153D+00 0.115D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.36D-05 MaxDP=4.17D-04 DE=-1.68D-04 OVMax= 1.88D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712224088869 Delta-E= -0.000012268067 Rises=F Damp=F - DIIS: error= 6.23D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712224088869 IErMin= 3 ErrMin= 6.23D-05 - ErrMax= 6.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 1.66D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.771D-02-0.183D+00 0.118D+01 - Coeff: 0.771D-02-0.183D+00 0.118D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.92D-06 MaxDP=1.97D-04 DE=-1.23D-05 OVMax= 1.00D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -230.712215698691 Delta-E= 0.000008390178 Rises=F Damp=F - DIIS: error= 5.45D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712215698691 IErMin= 1 ErrMin= 5.45D-05 - ErrMax= 5.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 1.75D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.92D-06 MaxDP=1.97D-04 DE= 8.39D-06 OVMax= 7.41D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.712216000952 Delta-E= -0.000000302261 Rises=F Damp=F - DIIS: error= 6.53D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712216000952 IErMin= 1 ErrMin= 5.45D-05 - ErrMax= 6.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 1.75D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.555D+00 0.445D+00 - Coeff: 0.555D+00 0.445D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.85D-06 MaxDP=7.55D-05 DE=-3.02D-07 OVMax= 2.96D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712216488464 Delta-E= -0.000000487512 Rises=F Damp=F - DIIS: error= 2.97D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712216488464 IErMin= 3 ErrMin= 2.97D-05 - ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 1.75D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.118D+00 0.894D-01 0.103D+01 - Coeff: -0.118D+00 0.894D-01 0.103D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.14D-06 MaxDP=1.08D-04 DE=-4.88D-07 OVMax= 6.84D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712216766107 Delta-E= -0.000000277643 Rises=F Damp=F - DIIS: error= 2.52D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712216766107 IErMin= 4 ErrMin= 2.52D-05 - ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-08 BMatP= 1.78D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.763D-02-0.124D+00-0.665D+00 0.180D+01 - Coeff: -0.763D-02-0.124D+00-0.665D+00 0.180D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.01D-06 MaxDP=1.58D-04 DE=-2.78D-07 OVMax= 1.04D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712217081335 Delta-E= -0.000000315228 Rises=F Damp=F - DIIS: error= 1.85D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712217081335 IErMin= 5 ErrMin= 1.85D-05 - ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-08 BMatP= 7.65D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.720D-01-0.106D+00-0.919D+00 0.626D+00 0.133D+01 - Coeff: 0.720D-01-0.106D+00-0.919D+00 0.626D+00 0.133D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.56D-06 MaxDP=1.87D-04 DE=-3.15D-07 OVMax= 1.25D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712217345184 Delta-E= -0.000000263848 Rises=F Damp=F - DIIS: error= 1.12D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712217345184 IErMin= 6 ErrMin= 1.12D-05 - ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 4.85D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.166D-01 0.133D+00 0.811D+00-0.164D+01-0.371D+00 0.208D+01 - Coeff: -0.166D-01 0.133D+00 0.811D+00-0.164D+01-0.371D+00 0.208D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.34D-06 MaxDP=2.31D-04 DE=-2.64D-07 OVMax= 1.53D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712217514422 Delta-E= -0.000000169239 Rises=F Damp=F - DIIS: error= 3.48D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712217514422 IErMin= 7 ErrMin= 3.48D-06 - ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-09 BMatP= 2.10D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.301D-01 0.672D-01 0.511D+00-0.578D+00-0.534D+00 0.452D+00 - Coeff-Com: 0.111D+01 - Coeff: -0.301D-01 0.672D-01 0.511D+00-0.578D+00-0.534D+00 0.452D+00 - Coeff: 0.111D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.62D-06 MaxDP=8.57D-05 DE=-1.69D-07 OVMax= 5.67D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712217534669 Delta-E= -0.000000020247 Rises=F Damp=F - DIIS: error= 1.05D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712217534669 IErMin= 8 ErrMin= 1.05D-06 - ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-10 BMatP= 3.95D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.129D-02-0.199D-01-0.117D+00 0.252D+00 0.445D-01-0.346D+00 - Coeff-Com: 0.428D-01 0.114D+01 - Coeff: 0.129D-02-0.199D-01-0.117D+00 0.252D+00 0.445D-01-0.346D+00 - Coeff: 0.428D-01 0.114D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.23D-07 MaxDP=2.17D-05 DE=-2.02D-08 OVMax= 1.45D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712217535942 Delta-E= -0.000000001273 Rises=F Damp=F - DIIS: error= 4.08D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712217535942 IErMin= 9 ErrMin= 4.08D-07 - ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-11 BMatP= 4.11D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.335D-02-0.132D-01-0.895D-01 0.135D+00 0.717D-01-0.151D+00 - Coeff-Com: -0.113D+00 0.366D+00 0.790D+00 - Coeff: 0.335D-02-0.132D-01-0.895D-01 0.135D+00 0.717D-01-0.151D+00 - Coeff: -0.113D+00 0.366D+00 0.790D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.53D-08 MaxDP=3.30D-06 DE=-1.27D-09 OVMax= 2.10D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712217535984 Delta-E= -0.000000000042 Rises=F Damp=F - DIIS: error= 8.42D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712217535984 IErMin=10 ErrMin= 8.42D-08 - ErrMax= 8.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-12 BMatP= 6.30D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.184D-03 0.105D-02 0.587D-02-0.185D-01 0.245D-02 0.297D-01 - Coeff-Com: -0.213D-01-0.110D+00 0.885D-01 0.102D+01 - Coeff: 0.184D-03 0.105D-02 0.587D-02-0.185D-01 0.245D-02 0.297D-01 - Coeff: -0.213D-01-0.110D+00 0.885D-01 0.102D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.29D-08 MaxDP=4.42D-07 DE=-4.19D-11 OVMax= 3.06D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712217535988 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 2.01D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712217535988 IErMin=11 ErrMin= 2.01D-08 - ErrMax= 2.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-13 BMatP= 4.52D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.255D-03 0.115D-02 0.802D-02-0.132D-01-0.532D-02 0.155D-01 - Coeff-Com: 0.611D-02-0.429D-01-0.480D-01 0.126D+00 0.953D+00 - Coeff: -0.255D-03 0.115D-02 0.802D-02-0.132D-01-0.532D-02 0.155D-01 - Coeff: 0.611D-02-0.429D-01-0.480D-01 0.126D+00 0.953D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.65D-09 MaxDP=1.10D-07 DE=-3.98D-12 OVMax= 5.72D-07 - - SCF Done: E(UM062X) = -230.712217536 A.U. after 14 cycles - NFock= 14 Conv=0.27D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294961378193D+02 PE=-7.854855553426D+02 EE= 2.031043947645D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:37:16 2019, MaxMem= 671088640 cpu: 534.1 elap: 37.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 2.65D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709300 working-precision words and 3276 shell-pairs - IPart= 0 NShTot= 3276 NBatch= 60 AvBLen= 54.6 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - IPart= 0 NShTot= 206 NBatch= 60 AvBLen= 3.4 - IPart= 6 NShTot= 175 NBatch= 34 AvBLen= 5.1 - IPart= 1 NShTot= 203 NBatch= 57 AvBLen= 3.6 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 10 NShTot= 163 NBatch= 26 AvBLen= 6.3 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 3 NShTot= 191 NBatch= 48 AvBLen= 4.0 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 2 NShTot= 194 NBatch= 49 AvBLen= 4.0 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 7 NShTot= 170 NBatch= 29 AvBLen= 5.9 - IPart= 5 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 4 NShTot= 180 NBatch= 37 AvBLen= 4.9 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - IPart= 16 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 18 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 2 NShTot= 1969 NBatch= 179 AvBLen= 11.0 - IPart= 8 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 7 NShTot= 1771 NBatch= 161 AvBLen= 11.0 - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 6 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 4 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 0 NShTot= 2145 NBatch= 195 AvBLen= 11.0 - IPart= 17 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.444078740989D-01 Y= 2.365547081356D-01 Z= 5.191405243287D-01 - I= 1 X= -9.048113717833D-01 Y= -2.734571353550D+00 Z= 9.336036073552D+00 - I= 2 X= -2.362179556881D+00 Y= 1.061582504440D+00 Z= -1.130970383858D+01 - I= 3 X= 2.532024558144D+00 Y= 2.578308216413D+00 Z= 2.119906372423D-01 - I= 4 X= 2.748210562339D+00 Y= -2.267601897973D+00 Z= -9.315929987706D-03 - I= 5 X= 2.628047024099D+00 Y= 1.623742490092D+00 Z= 2.808046410734D-01 - I= 6 X= -1.240070380200D+00 Y= 1.204658314466D+00 Z= 2.208613161056D+00 - I= 7 X= -9.578472199516D-01 Y= 1.419905056189D+00 Z= -2.289730659815D+00 - I= 8 X= 1.440667807254D+00 Y= -1.342300745846D+00 Z= 2.223377258885D+00 - I= 9 X= 1.801730687090D+00 Y= -1.096330426405D+00 Z= -2.113274535513D+00 - I= 10 X= -3.662321115640D+00 Y= 1.433508007644D+00 Z= 1.765676690338D+00 - I= 11 X= -2.023450994470D+00 Y= -1.880900165468D+00 Z= -3.044734982536D-01 - Leave Link 701 at Thu May 23 14:37:16 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:37:16 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731739 working-precision words and 3277 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5371003 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471118 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471118 working-precision words and 3277 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471118 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471118 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471118 working-precision words and 3277 shell-pairs - PrismC was handed 33471118 working-precision words and 3277 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471118 working-precision words and 3277 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471118 working-precision words and 3277 shell-pairs - PrismC was handed 33471118 working-precision words and 3277 shell-pairs - PrismC was handed 33471118 working-precision words and 3277 shell-pairs - PrismC was handed 33471118 working-precision words and 3277 shell-pairs - PrismC was handed 33471118 working-precision words and 3277 shell-pairs - PrismC was handed 33471118 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471118 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471118 working-precision words and 3277 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471118 working-precision words and 3277 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471118 working-precision words and 3277 shell-pairs - PrismC was handed 33471118 working-precision words and 3277 shell-pairs - PrismC was handed 33471118 working-precision words and 3277 shell-pairs - PrismC was handed 33471118 working-precision words and 3277 shell-pairs - IPart= 9 NShTot= 162640 NShNF= 162640 NShFF= 0 MinMC= 7 - NShCPU= 162640 NBCPU= 4301 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 334191 NShNF= 334191 NShFF= 0 MinMC= 7 - NShCPU= 334191 NBCPU= 8110 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 166675 NShNF= 166675 NShFF= 0 MinMC= 7 - NShCPU= 166675 NBCPU= 4369 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 205668 NShNF= 205668 NShFF= 0 MinMC= 7 - NShCPU= 205668 NBCPU= 4776 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 213818 NShNF= 213818 NShFF= 0 MinMC= 7 - NShCPU= 213818 NBCPU= 5130 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 287986 NShNF= 287986 NShFF= 0 MinMC= 7 - NShCPU= 287986 NBCPU= 7416 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 361127 NShNF= 361127 NShFF= 0 MinMC= 7 - NShCPU= 361127 NBCPU= 7756 AvBCPU= 46.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 174632 NShNF= 174632 NShFF= 0 MinMC= 7 - NShCPU= 174632 NBCPU= 4052 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 220928 NShNF= 220928 NShFF= 0 MinMC= 7 - NShCPU= 220928 NBCPU= 4806 AvBCPU= 46.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 196842 NShNF= 196842 NShFF= 0 MinMC= 7 - NShCPU= 196842 NBCPU= 4977 AvBCPU= 39.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 207732 NShNF= 207732 NShFF= 0 MinMC= 7 - NShCPU= 207732 NBCPU= 4962 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 207902 NShNF= 207902 NShFF= 0 MinMC= 7 - NShCPU= 207902 NBCPU= 4968 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 198472 NShNF= 198472 NShFF= 0 MinMC= 7 - NShCPU= 198472 NBCPU= 4340 AvBCPU= 45.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 187425 NShNF= 187425 NShFF= 0 MinMC= 7 - NShCPU= 187425 NBCPU= 4404 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 173908 NShNF= 173908 NShFF= 0 MinMC= 7 - NShCPU= 173908 NBCPU= 4382 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 220237 NShNF= 220237 NShFF= 0 MinMC= 7 - NShCPU= 220237 NBCPU= 4416 AvBCPU= 49.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 180445 NShNF= 180445 NShFF= 0 MinMC= 7 - NShCPU= 180445 NBCPU= 4643 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 230162 NShNF= 230162 NShFF= 0 MinMC= 7 - NShCPU= 230162 NBCPU= 4607 AvBCPU= 50.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 164970 NShNF= 164970 NShFF= 0 MinMC= 7 - NShCPU= 164970 NBCPU= 3960 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 206832 NShNF= 206832 NShFF= 0 MinMC= 7 - NShCPU= 206832 NBCPU= 5006 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5777409 LenVP= 33471119 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 14 11248 of 12854 points in 13 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11111 of 12396 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11274 of 12572 points in 11 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10387 of 11062 points in 9 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11206 of 13232 points in 14 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10130 of 10838 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 17765 of 18612 points in 14 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9775 of 10304 points in 8 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10633 of 11708 points in 11 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10935 of 11954 points in 13 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9408 of 10058 points in 10 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9940 of 10732 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11551 of 13282 points in 13 batches and 80 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10885 of 12508 points in 12 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11307 of 12088 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9905 of 10662 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 11587 of 13210 points in 14 batches and 89 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11407 of 12720 points in 13 batches and 91 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11621 of 12334 points in 11 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 12894 of 14230 points in 12 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.444078740989D-01 Y= 2.365547081356D-01 Z= 5.191405243287D-01 - I= 1 X= 6.093453421363D-05 Y= 1.666585562794D-04 Z= 3.413634317582D-04 - I= 2 X= 1.306858319601D-04 Y= 0.000000000000D+00 Z= -2.191364934312D-04 - I= 3 X= -2.958129238362D-05 Y= -2.463295172284D-07 Z= -2.158067537364D-05 - I= 4 X= -1.432481083352D-05 Y= 6.113814703568D-05 Z= 3.075595145222D-05 - I= 5 X= 3.715704200768D-05 Y= 1.014399901855D-05 Z= 1.449703422829D-05 - I= 6 X= -3.982284911364D-05 Y= -7.831718424223D-06 Z= -6.916248747046D-06 - I= 7 X= 1.371695863339D-05 Y= 1.797115996105D-05 Z= -2.413583357574D-05 - I= 8 X= 4.313375123699D-05 Y= -3.329965391008D-05 Z= 3.914325477350D-05 - I= 9 X= 5.659917843515D-06 Y= -1.955391764286D-06 Z= -5.268659727031D-05 - I= 10 X= -1.596257442911D-04 Y= -1.034896500645D-04 Z= -3.801833861106D-05 - I= 11 X= -4.793333931552D-05 Y= -1.090840280615D-04 Z= -6.328548506079D-05 - Leave Link 703 at Thu May 23 14:37:21 2019, MaxMem= 671088640 cpu: 99.0 elap: 5.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.44407874D-01 2.36554708D-01 5.19140524D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000060935 0.000166659 0.000341363 - 2 8 0.000130686 -0.000000005 -0.000219136 - 3 6 -0.000029581 -0.000000246 -0.000021581 - 4 6 -0.000014325 0.000061138 0.000030756 - 5 1 0.000037157 0.000010144 0.000014497 - 6 1 -0.000039823 -0.000007832 -0.000006916 - 7 1 0.000013717 0.000017971 -0.000024136 - 8 1 0.000043134 -0.000033300 0.000039143 - 9 1 0.000005660 -0.000001955 -0.000052687 - 10 1 -0.000159626 -0.000103490 -0.000038018 - 11 1 -0.000047933 -0.000109084 -0.000063285 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000341363 RMS 0.000093254 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000108947 0.000265808 0.000255917 - 2 8 0.000122761 -0.000193088 -0.000112899 - 3 6 -0.000028781 -0.000022637 -0.000000225 - 4 6 0.000003485 0.000006144 0.000069564 - 5 1 0.000038699 0.000013239 0.000004565 - 6 1 -0.000040525 -0.000007203 0.000000926 - 7 1 0.000017825 -0.000027589 0.000003842 - 8 1 0.000032788 0.000051902 -0.000027069 - 9 1 0.000004216 -0.000047993 -0.000022151 - 10 1 -0.000182450 -0.000013353 -0.000064573 - 11 1 -0.000076965 -0.000025229 -0.000107897 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000265808 RMS 0.000093254 - Final forces over variables, Energy=-2.30712218D+02: - 7.50661193D-05-1.38424209D-05-1.13531070D-05-1.07148656D-05 - -8.59300608D-06 2.87153393D-05 1.53830460D-05-7.34694503D-06 - -3.73784336D-06-1.67584234D-05 1.81176376D-04-9.79117973D-05 - 3.89685447D-04 4.91908445D-06-1.11768440D-05 1.06227340D-05 - 2.77607212D-06-1.12480808D-05 3.85019571D-06-1.36476939D-05 - 1.90861340D-05-1.92388506D-05-5.90654223D-06 7.65807012D-06 - 1.29818525D-05-5.47783563D-05 1.58822879D-05 7.40916133D-05 - -1.58760652D-05 1.14514198D-05 1.52449760D-05-9.01497671D-07 - 1.21947840D-05 1.59883401D-05-1.58133516D-07 7.71154637D-06 - 1.15051025D-05-4.64137111D-06 3.11838386D-05 7.29083150D-06 - 1.10695507D-05 - Leave Link 716 at Thu May 23 14:37:21 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - GSVD: received Info= 1 from GESDD. - Internal Forces: Max 0.000338884 RMS 0.000077756 - Search for a saddle point. - Step number 73 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 72 73 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00000 0.00019 0.00152 0.00328 0.00473 - Eigenvalues --- 0.02166 0.02976 0.03729 0.04520 0.04557 - Eigenvalues --- 0.04691 0.09056 0.11528 0.11918 0.13075 - Eigenvalues --- 0.13587 0.16181 0.17394 0.29851 0.33730 - Eigenvalues --- 0.33923 0.34302 0.34905 0.35158 0.36649 - Eigenvalues --- 0.48724 0.52897 - Eigenvectors required to have negative eigenvalues: - D3 D1 D14 D15 D13 - 1 -0.70810 -0.70195 0.04085 0.04039 0.04018 - A3 R3 D2 A16 A1 - 1 0.02033 0.01707 -0.01208 -0.00975 0.00269 - RFO step: Lambda0=5.988144749D-06 Lambda=-2.76524612D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.03557490 RMS(Int)= 0.03357539 - Iteration 2 RMS(Cart)= 0.01012783 RMS(Int)= 0.00602167 - Iteration 3 RMS(Cart)= 0.00044560 RMS(Int)= 0.00078521 - Iteration 4 RMS(Cart)= 0.00002718 RMS(Int)= 0.00078500 - Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00078500 - ITry= 1 IFail=0 DXMaxC= 1.16D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47357 -0.00023 0.00000 -0.00035 -0.00035 2.47322 - R2 1.83754 -0.00009 0.00000 -0.00015 -0.00015 1.83739 - R3 5.12719 -0.00002 0.00000 -0.07809 -0.07809 5.04911 - R4 2.87876 -0.00002 0.00000 0.00019 0.00019 2.87895 - R5 2.05996 -0.00004 0.00000 -0.00015 -0.00015 2.05981 - R6 2.05938 -0.00002 0.00000 0.00017 0.00017 2.05955 - R7 2.05906 -0.00002 0.00000 -0.00003 -0.00003 2.05903 - R8 2.05986 -0.00006 0.00000 -0.00028 -0.00028 2.05958 - R9 2.05970 -0.00004 0.00000 -0.00023 -0.00023 2.05947 - R10 2.05806 -0.00003 0.00000 -0.00063 -0.00063 2.05744 - A1 1.84435 -0.00010 0.00000 -0.00477 -0.00135 1.84299 - A2 1.29934 0.00018 0.00000 0.01662 0.02001 1.31934 - A3 3.13214 -0.00034 0.00000 -0.04672 -0.04555 3.08658 - A4 1.94432 0.00001 0.00000 0.00144 0.00144 1.94577 - A5 1.93773 0.00001 0.00000 -0.00055 -0.00055 1.93718 - A6 1.93640 -0.00001 0.00000 -0.00021 -0.00021 1.93620 - A7 1.88210 -0.00002 0.00000 -0.00032 -0.00032 1.88177 - A8 1.88454 0.00000 0.00000 0.00002 0.00002 1.88456 - A9 1.87608 0.00000 0.00000 -0.00044 -0.00044 1.87564 - A10 1.94243 -0.00004 0.00000 0.00025 0.00025 1.94268 - A11 1.93969 0.00002 0.00000 0.00105 0.00105 1.94074 - A12 1.93390 0.00003 0.00000 -0.00445 -0.00445 1.92945 - A13 1.87889 0.00000 0.00000 0.00079 0.00079 1.87968 - A14 1.88599 0.00000 0.00000 0.00082 0.00082 1.88681 - A15 1.88045 -0.00002 0.00000 0.00173 0.00173 1.88218 - A16 2.17129 0.00009 0.00000 0.04091 0.04091 2.21220 - D1 -1.79255 0.00001 0.00000 -0.15767 -0.15803 -1.95058 - D2 1.73958 0.00008 0.00000 0.04676 0.04622 1.78579 - D3 -0.05554 -0.00001 0.00000 -0.12344 -0.12290 -0.17844 - D4 1.05153 0.00001 0.00000 0.01046 0.01046 1.06198 - D5 -1.04241 0.00002 0.00000 0.00859 0.00858 -1.03383 - D6 -3.13264 0.00001 0.00000 0.00867 0.00867 -3.12396 - D7 -1.04642 0.00002 0.00000 0.01027 0.01027 -1.03616 - D8 -3.14036 0.00002 0.00000 0.00840 0.00839 -3.13197 - D9 1.05260 0.00001 0.00000 0.00848 0.00848 1.06108 - D10 -3.13151 0.00001 0.00000 0.01132 0.01131 -3.12020 - D11 1.05774 0.00002 0.00000 0.00944 0.00944 1.06718 - D12 -1.03249 0.00001 0.00000 0.00953 0.00953 -1.02296 - D13 -0.38298 0.00003 0.00000 -0.07197 -0.07197 -0.45495 - D14 1.74935 0.00001 0.00000 -0.07390 -0.07390 1.67546 - D15 -2.50832 0.00000 0.00000 -0.07165 -0.07165 -2.57997 - Item Value Threshold Converged? - Maximum Force 0.000339 0.000450 YES - RMS Force 0.000078 0.000300 YES - Maximum Displacement 0.116404 0.001800 NO - RMS Displacement 0.045679 0.001200 NO - Predicted change in Energy=-1.775958D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:37:21 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.499013 -0.455402 -0.530088 - 2 8 0 1.400848 0.814292 -0.228226 - 3 6 0 -1.846256 0.090389 -0.371736 - 4 6 0 -1.555825 -0.398722 1.041556 - 5 1 0 -2.913290 0.062223 -0.592541 - 6 1 0 -1.336301 -0.526981 -1.111069 - 7 1 0 -1.501655 1.115084 -0.507614 - 8 1 0 -1.878756 -1.430726 1.177674 - 9 1 0 -2.072030 0.210508 1.783233 - 10 1 0 2.186464 -0.508722 -1.215614 - 11 1 0 -0.488832 -0.347513 1.251972 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308770 0.000000 - 3 C 3.393198 3.329912 0.000000 - 4 C 3.435887 3.438847 1.523474 0.000000 - 5 H 4.443001 4.394328 1.090004 2.173810 0.000000 - 6 H 2.895111 3.173390 1.089869 2.167587 1.761513 - 7 H 3.386877 2.931391 1.089593 2.166673 1.763078 - 8 H 3.908584 4.215740 2.171524 1.089883 2.536300 - 9 H 4.306651 4.058498 2.170090 1.089823 2.524680 - 10 H 0.972306 1.828249 4.163400 4.371687 5.169303 - 11 H 2.671873 2.666770 2.161200 1.088748 3.073777 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757235 0.000000 - 8 H 2.519793 3.076288 0.000000 - 9 H 3.076064 2.528154 1.760030 0.000000 - 10 H 3.524363 4.091483 4.806655 5.257866 0.000000 - 11 H 2.516818 2.502227 1.763735 1.760722 3.643100 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 9.62D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.677019 -0.173793 0.560980 - 2 8 0 -1.611779 0.108533 -0.715310 - 3 6 0 1.548557 0.771989 0.097353 - 4 6 0 1.655092 -0.739898 -0.056986 - 5 1 0 2.527297 1.228006 0.246432 - 6 1 0 0.924827 1.034249 0.951750 - 7 1 0 1.098620 1.222848 -0.786670 - 8 1 0 2.084751 -1.199540 0.832938 - 9 1 0 2.286098 -1.005943 -0.904786 - 10 1 0 -2.505057 0.227272 0.875429 - 11 1 0 0.671955 -1.177357 -0.222654 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7340005 2.6661519 2.5932949 - Leave Link 202 at Thu May 23 14:37:21 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.7093447451 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:37:21 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.19D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:37:22 2019, MaxMem= 671088640 cpu: 5.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:37:22 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999354 -0.035387 -0.001514 0.006016 Ang= -4.12 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652957441043 - Leave Link 401 at Thu May 23 14:37:23 2019, MaxMem= 671088640 cpu: 12.1 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.710424933014 - DIIS: error= 2.26D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.710424933014 IErMin= 1 ErrMin= 2.26D-03 - ErrMax= 2.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-03 BMatP= 5.05D-03 - IDIUse=3 WtCom= 9.77D-01 WtEn= 2.26D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.36D-04 MaxDP=2.66D-03 OVMax= 9.91D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.712091405096 Delta-E= -0.001666472082 Rises=F Damp=F - DIIS: error= 3.86D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712091405096 IErMin= 2 ErrMin= 3.86D-04 - ErrMax= 3.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-04 BMatP= 5.05D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.86D-03 - Coeff-Com: -0.141D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.141D+00 0.114D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.03D-05 MaxDP=8.88D-04 DE=-1.67D-03 OVMax= 4.24D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712179864900 Delta-E= -0.000088459804 Rises=F Damp=F - DIIS: error= 3.69D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712179864900 IErMin= 3 ErrMin= 3.69D-04 - ErrMax= 3.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-05 BMatP= 1.70D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.69D-03 - Coeff-Com: -0.697D-01 0.456D+00 0.614D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.694D-01 0.454D+00 0.615D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.21D-05 MaxDP=4.62D-04 DE=-8.85D-05 OVMax= 1.59D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.712189453113 Delta-E= -0.000009588214 Rises=F Damp=F - DIIS: error= 1.81D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712189453113 IErMin= 4 ErrMin= 1.81D-04 - ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 5.53D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 - Coeff-Com: 0.785D-02-0.129D+00 0.359D+00 0.761D+00 - Coeff-En: 0.000D+00 0.000D+00 0.605D-01 0.939D+00 - Coeff: 0.784D-02-0.129D+00 0.359D+00 0.762D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.87D-06 MaxDP=3.35D-04 DE=-9.59D-06 OVMax= 2.07D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -230.712191618820 Delta-E= -0.000002165707 Rises=F Damp=F - DIIS: error= 7.13D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712191618820 IErMin= 1 ErrMin= 7.13D-05 - ErrMax= 7.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 1.89D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.87D-06 MaxDP=3.35D-04 DE=-2.17D-06 OVMax= 1.72D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712193614521 Delta-E= -0.000001995701 Rises=F Damp=F - DIIS: error= 6.54D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712193614521 IErMin= 2 ErrMin= 6.54D-05 - ErrMax= 6.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-07 BMatP= 1.89D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.227D+00 0.773D+00 - Coeff: 0.227D+00 0.773D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.54D-06 MaxDP=1.86D-04 DE=-2.00D-06 OVMax= 1.17D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712194723730 Delta-E= -0.000001109208 Rises=F Damp=F - DIIS: error= 6.04D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712194723730 IErMin= 3 ErrMin= 6.04D-05 - ErrMax= 6.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-07 BMatP= 9.16D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.166D+00 0.414D+00 0.752D+00 - Coeff: -0.166D+00 0.414D+00 0.752D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.97D-06 MaxDP=2.24D-04 DE=-1.11D-06 OVMax= 1.37D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712195886435 Delta-E= -0.000001162705 Rises=F Damp=F - DIIS: error= 5.41D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712195886435 IErMin= 4 ErrMin= 5.41D-05 - ErrMax= 5.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 7.20D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.180D+00-0.415D+00 0.112D+00 0.148D+01 - Coeff: -0.180D+00-0.415D+00 0.112D+00 0.148D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.65D-06 MaxDP=4.05D-04 DE=-1.16D-06 OVMax= 2.68D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712197683361 Delta-E= -0.000001796926 Rises=F Damp=F - DIIS: error= 4.15D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712197683361 IErMin= 5 ErrMin= 4.15D-05 - ErrMax= 4.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 4.19D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.918D-01-0.802D+00-0.880D+00 0.955D+00 0.164D+01 - Coeff: 0.918D-01-0.802D+00-0.880D+00 0.955D+00 0.164D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.40D-05 MaxDP=7.61D-04 DE=-1.80D-06 OVMax= 4.91D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712199610691 Delta-E= -0.000001927330 Rises=F Damp=F - DIIS: error= 1.74D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712199610691 IErMin= 6 ErrMin= 1.74D-05 - ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-08 BMatP= 2.58D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.660D-01 0.897D-01-0.770D-01-0.455D+00 0.117D+00 0.126D+01 - Coeff: 0.660D-01 0.897D-01-0.770D-01-0.455D+00 0.117D+00 0.126D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.67D-06 MaxDP=3.10D-04 DE=-1.93D-06 OVMax= 1.99D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712199899709 Delta-E= -0.000000289018 Rises=F Damp=F - DIIS: error= 6.00D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712199899709 IErMin= 7 ErrMin= 6.00D-06 - ErrMax= 6.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-09 BMatP= 4.85D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.279D-01 0.238D+00 0.278D+00-0.304D+00-0.490D+00-0.205D-01 - Coeff-Com: 0.133D+01 - Coeff: -0.279D-01 0.238D+00 0.278D+00-0.304D+00-0.490D+00-0.205D-01 - Coeff: 0.133D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.33D-06 MaxDP=1.30D-04 DE=-2.89D-07 OVMax= 8.12D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712199935165 Delta-E= -0.000000035456 Rises=F Damp=F - DIIS: error= 1.49D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712199935165 IErMin= 8 ErrMin= 1.49D-06 - ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-10 BMatP= 8.48D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.350D-02-0.161D-01 0.466D-03 0.321D-01 0.178D-01-0.754D-01 - Coeff-Com: -0.914D-01 0.114D+01 - Coeff: -0.350D-02-0.161D-01 0.466D-03 0.321D-01 0.178D-01-0.754D-01 - Coeff: -0.914D-01 0.114D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.15D-07 MaxDP=1.18D-05 DE=-3.55D-08 OVMax= 6.92D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712199935828 Delta-E= -0.000000000663 Rises=F Damp=F - DIIS: error= 3.58D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712199935828 IErMin= 9 ErrMin= 3.58D-07 - ErrMax= 3.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-11 BMatP= 4.33D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.279D-02-0.270D-01-0.303D-01 0.333D-01 0.582D-01 0.215D-02 - Coeff-Com: -0.182D+00 0.151D+00 0.992D+00 - Coeff: 0.279D-02-0.270D-01-0.303D-01 0.333D-01 0.582D-01 0.215D-02 - Coeff: -0.182D+00 0.151D+00 0.992D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.48D-08 MaxDP=1.74D-06 DE=-6.63D-10 OVMax= 1.08D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712199935882 Delta-E= -0.000000000054 Rises=F Damp=F - DIIS: error= 1.09D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712199935882 IErMin=10 ErrMin= 1.09D-07 - ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-12 BMatP= 6.50D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.729D-03-0.203D-02-0.466D-02 0.314D-03 0.796D-02 0.118D-01 - Coeff-Com: -0.268D-01-0.934D-01 0.193D+00 0.913D+00 - Coeff: 0.729D-03-0.203D-02-0.466D-02 0.314D-03 0.796D-02 0.118D-01 - Coeff: -0.268D-01-0.934D-01 0.193D+00 0.913D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.06D-08 MaxDP=3.46D-07 DE=-5.42D-11 OVMax= 1.67D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712199935887 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 5.21D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712199935887 IErMin=11 ErrMin= 5.21D-08 - ErrMax= 5.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-12 BMatP= 8.59D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.190D-03 0.369D-02 0.346D-02-0.604D-02-0.619D-02 0.483D-02 - Coeff-Com: 0.185D-01-0.581D-01-0.894D-01 0.308D+00 0.822D+00 - Coeff: -0.190D-03 0.369D-02 0.346D-02-0.604D-02-0.619D-02 0.483D-02 - Coeff: 0.185D-01-0.581D-01-0.894D-01 0.308D+00 0.822D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.02D-09 MaxDP=1.29D-07 DE=-4.49D-12 OVMax= 5.02D-07 - - SCF Done: E(UM062X) = -230.712199936 A.U. after 15 cycles - NFock= 15 Conv=0.40D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294973182416D+02 PE=-7.845525677618D+02 EE= 2.026337048392D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:38:02 2019, MaxMem= 671088640 cpu: 551.7 elap: 39.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.02D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709862 working-precision words and 3270 shell-pairs - IPart= 0 NShTot= 3270 NBatch= 60 AvBLen= 54.5 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461449 working-precision words and 3387 shell-pairs - PRISM was handed 33461449 working-precision words and 3387 shell-pairs - PRISM was handed 33461449 working-precision words and 3387 shell-pairs - PRISM was handed 33461449 working-precision words and 3387 shell-pairs - PRISM was handed 33461449 working-precision words and 3387 shell-pairs - PRISM was handed 33461449 working-precision words and 3387 shell-pairs - PRISM was handed 33461449 working-precision words and 3387 shell-pairs - PRISM was handed 33461449 working-precision words and 3387 shell-pairs - PRISM was handed 33461449 working-precision words and 3387 shell-pairs - PRISM was handed 33461449 working-precision words and 3387 shell-pairs - PRISM was handed 33461449 working-precision words and 3387 shell-pairs - PRISM was handed 33461449 working-precision words and 3387 shell-pairs - PRISM was handed 33461449 working-precision words and 3387 shell-pairs - PRISM was handed 33461449 working-precision words and 3387 shell-pairs - PRISM was handed 33461449 working-precision words and 3387 shell-pairs - PRISM was handed 33461449 working-precision words and 3387 shell-pairs - PRISM was handed 33461449 working-precision words and 3387 shell-pairs - PRISM was handed 33461449 working-precision words and 3387 shell-pairs - PRISM was handed 33461449 working-precision words and 3387 shell-pairs - PRISM was handed 33461449 working-precision words and 3387 shell-pairs - IPart= 0 NShTot= 207 NBatch= 61 AvBLen= 3.4 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 17 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 15 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 1 NShTot= 201 NBatch= 56 AvBLen= 3.6 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 4 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475448 working-precision words and 3148 shell-pairs - PRISM was handed 33475448 working-precision words and 3148 shell-pairs - PRISM was handed 33475448 working-precision words and 3148 shell-pairs - PRISM was handed 33475448 working-precision words and 3148 shell-pairs - PRISM was handed 33475448 working-precision words and 3148 shell-pairs - PRISM was handed 33475448 working-precision words and 3148 shell-pairs - PRISM was handed 33475448 working-precision words and 3148 shell-pairs - PRISM was handed 33475448 working-precision words and 3148 shell-pairs - PRISM was handed 33475448 working-precision words and 3148 shell-pairs - PRISM was handed 33475448 working-precision words and 3148 shell-pairs - PRISM was handed 33475448 working-precision words and 3148 shell-pairs - PRISM was handed 33475448 working-precision words and 3148 shell-pairs - PRISM was handed 33475448 working-precision words and 3148 shell-pairs - PRISM was handed 33475448 working-precision words and 3148 shell-pairs - PRISM was handed 33475448 working-precision words and 3148 shell-pairs - PRISM was handed 33475448 working-precision words and 3148 shell-pairs - PRISM was handed 33475448 working-precision words and 3148 shell-pairs - PRISM was handed 33475448 working-precision words and 3148 shell-pairs - PRISM was handed 33475448 working-precision words and 3148 shell-pairs - PRISM was handed 33475448 working-precision words and 3148 shell-pairs - IPart= 1 NShTot= 2068 NBatch= 188 AvBLen= 11.0 - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 13 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 14 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 0 NShTot= 2112 NBatch= 192 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.202422326114D-01 Y= 2.034452590940D-01 Z= 5.599744745998D-01 - I= 1 X= -7.221483529967D-01 Y= -3.692567186347D+00 Z= 8.955113203068D+00 - I= 2 X= -2.530957712687D+00 Y= 2.197600079936D+00 Z= -1.113470197912D+01 - I= 3 X= 2.517214540760D+00 Y= 2.528073969075D+00 Z= 3.484099151024D-01 - I= 4 X= 2.695676034359D+00 Y= -2.313949904334D+00 Z= -1.618501380828D-01 - I= 5 X= 2.677073214187D+00 Y= 1.485750938413D+00 Z= 4.152572410036D-01 - I= 6 X= -1.230305265882D+00 Y= 1.138046481915D+00 Z= 2.245587521364D+00 - I= 7 X= -8.674567211823D-01 Y= 1.598086964999D+00 Z= -2.212539772783D+00 - I= 8 X= 1.312210792587D+00 Y= -1.535625815612D+00 Z= 2.172781316417D+00 - I= 9 X= 1.809786003820D+00 Y= -1.045727476754D+00 Z= -2.134808282485D+00 - I= 10 X= -3.565978879157D+00 Y= 1.359828063492D+00 Z= 1.998256264466D+00 - I= 11 X= -2.095113653808D+00 Y= -1.719516114782D+00 Z= -4.915052889508D-01 - Leave Link 701 at Thu May 23 14:38:02 2019, MaxMem= 671088640 cpu: 5.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:38:02 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732185 working-precision words and 3275 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5364450 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471368 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471368 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471368 working-precision words and 3275 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471368 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471368 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471368 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471368 working-precision words and 3275 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471368 working-precision words and 3275 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471368 working-precision words and 3275 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471368 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471368 working-precision words and 3275 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471368 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471368 working-precision words and 3275 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471368 working-precision words and 3275 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471368 working-precision words and 3275 shell-pairs - PrismC was handed 33471368 working-precision words and 3275 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471368 working-precision words and 3275 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471368 working-precision words and 3275 shell-pairs - PrismC was handed 33471368 working-precision words and 3275 shell-pairs - PrismC was handed 33471368 working-precision words and 3275 shell-pairs - IPart= 6 NShTot= 202531 NShNF= 202531 NShFF= 0 MinMC= 7 - NShCPU= 202531 NBCPU= 4546 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 228908 NShNF= 228908 NShFF= 0 MinMC= 7 - NShCPU= 228908 NBCPU= 4967 AvBCPU= 46.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 191124 NShNF= 191124 NShFF= 0 MinMC= 7 - NShCPU= 191124 NBCPU= 4429 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 313481 NShNF= 313481 NShFF= 0 MinMC= 7 - NShCPU= 313481 NBCPU= 7083 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 210090 NShNF= 210090 NShFF= 0 MinMC= 7 - NShCPU= 210090 NBCPU= 5264 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 291289 NShNF= 291289 NShFF= 0 MinMC= 7 - NShCPU= 291289 NBCPU= 6488 AvBCPU= 44.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 213972 NShNF= 213972 NShFF= 0 MinMC= 7 - NShCPU= 213972 NBCPU= 4574 AvBCPU= 46.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 312125 NShNF= 312125 NShFF= 0 MinMC= 7 - NShCPU= 312125 NBCPU= 7050 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 152516 NShNF= 152516 NShFF= 0 MinMC= 7 - NShCPU= 152516 NBCPU= 4045 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 322705 NShNF= 322705 NShFF= 0 MinMC= 7 - NShCPU= 322705 NBCPU= 7030 AvBCPU= 45.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 169122 NShNF= 169122 NShFF= 0 MinMC= 7 - NShCPU= 169122 NBCPU= 4270 AvBCPU= 39.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 223939 NShNF= 223939 NShFF= 0 MinMC= 7 - NShCPU= 223939 NBCPU= 4842 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 170328 NShNF= 170328 NShFF= 0 MinMC= 7 - NShCPU= 170328 NBCPU= 4973 AvBCPU= 34.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 164966 NShNF= 164966 NShFF= 0 MinMC= 7 - NShCPU= 164966 NBCPU= 4116 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 168471 NShNF= 168471 NShFF= 0 MinMC= 7 - NShCPU= 168471 NBCPU= 4445 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 233515 NShNF= 233515 NShFF= 0 MinMC= 7 - NShCPU= 233515 NBCPU= 5178 AvBCPU= 45.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 188933 NShNF= 188933 NShFF= 0 MinMC= 7 - NShCPU= 188933 NBCPU= 4528 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 210484 NShNF= 210484 NShFF= 0 MinMC= 7 - NShCPU= 210484 NBCPU= 4984 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 98264 NShNF= 98264 NShFF= 0 MinMC= 7 - NShCPU= 98264 NBCPU= 2721 AvBCPU= 36.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 207776 NShNF= 207776 NShFF= 0 MinMC= 7 - NShCPU= 207776 NBCPU= 4896 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5771265 LenVP= 33471369 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 15 10569 of 11912 points in 11 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10092 of 11238 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 9495 of 10430 points in 10 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 6021 of 6532 points in 7 batches and 36 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11824 of 12684 points in 11 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 8933 of 9854 points in 10 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 16646 of 18620 points in 16 batches and 107 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 12077 of 13400 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 18310 of 21444 points in 21 batches and 120 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 12924 of 14076 points in 13 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10433 of 10796 points in 9 batches and 41 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 9853 of 10662 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 11337 of 12010 points in 9 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10125 of 11638 points in 12 batches and 87 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11814 of 13484 points in 13 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 8646 of 8864 points in 8 batches and 33 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 16853 of 19026 points in 19 batches and 100 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 8920 of 9552 points in 9 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 9385 of 10072 points in 10 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10752 of 11364 points in 9 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.202422326114D-01 Y= 2.034452590940D-01 Z= 5.599744745998D-01 - I= 1 X= 1.809569460214D-04 Y= -8.305898963146D-05 Z= 1.570792709558D-04 - I= 2 X= -3.135445709641D-04 Y= -3.818701127356D-05 Z= 7.946942859682D-05 - I= 3 X= 7.673165569155D-05 Y= 4.751161774363D-05 Z= -5.788802528534D-05 - I= 4 X= 1.997901821609D-04 Y= -2.526656189308D-04 Z= -1.519218955506D-05 - I= 5 X= 2.656236364285D-05 Y= -2.277678361984D-05 Z= 6.472518297163D-06 - I= 6 X= 1.633525446576D-05 Y= 2.676709261396D-05 Z= -1.658370688684D-05 - I= 7 X= 6.079131241365D-05 Y= -8.767176689739D-06 Z= 7.849535085702D-05 - I= 8 X= -1.905489798726D-05 Y= 2.623673643454D-06 Z= 1.047351895478D-05 - I= 9 X= 1.924539542797D-05 Y= -1.931711189540D-05 Z= 2.984280811802D-06 - I= 10 X= -1.176634375644D-04 Y= -1.860033062817D-05 Z= -2.496667665970D-04 - I= 11 X= -1.301502032787D-04 Y= 3.664706387612D-04 Z= 4.356320003840D-06 - Leave Link 703 at Thu May 23 14:38:07 2019, MaxMem= 671088640 cpu: 86.3 elap: 4.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.20242233D-01 2.03445259D-01 5.59974475D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000180957 -0.000083059 0.000157079 - 2 8 -0.000313545 -0.000038187 0.000079469 - 3 6 0.000076732 0.000047512 -0.000057888 - 4 6 0.000199790 -0.000252666 -0.000015192 - 5 1 0.000026562 -0.000022777 0.000006473 - 6 1 0.000016335 0.000026767 -0.000016584 - 7 1 0.000060791 -0.000008767 0.000078495 - 8 1 -0.000019055 0.000002624 0.000010474 - 9 1 0.000019245 -0.000019317 0.000002984 - 10 1 -0.000117663 -0.000018600 -0.000249667 - 11 1 -0.000130150 0.000366471 0.000004356 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000366471 RMS 0.000126414 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000158040 0.000191536 -0.000051531 - 2 8 -0.000310348 0.000062236 0.000076778 - 3 6 0.000084636 -0.000065808 -0.000001447 - 4 6 0.000127559 0.000106234 -0.000276460 - 5 1 0.000019990 0.000017397 -0.000023748 - 6 1 0.000022175 -0.000024714 0.000012482 - 7 1 0.000058769 0.000079855 0.000010170 - 8 1 -0.000017423 0.000006879 0.000011348 - 9 1 0.000013709 0.000012212 -0.000020381 - 10 1 -0.000125764 -0.000228726 -0.000091606 - 11 1 -0.000031343 -0.000157100 0.000354395 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000354395 RMS 0.000126414 - Final forces over variables, Energy=-2.30712200D+02: - -2.25989086D-04-8.68286808D-05-1.94686077D-05-2.02592523D-05 - -3.87659230D-05-1.51220558D-05-2.00884581D-05-6.26488504D-05 - -4.49953976D-05-3.26421545D-05-1.03119041D-04 1.78433118D-04 - -3.38884333D-04 1.06263942D-05 1.25053790D-05-1.41023606D-05 - -1.69405515D-05 4.30786911D-06 3.07634772D-06-3.58646769D-05 - 1.90787979D-05 2.98488128D-05 1.76840451D-06 1.44566259D-06 - -1.69546539D-05 9.49700406D-05 7.13755182D-06 7.57110877D-05 - -8.08976895D-06 1.01406848D-05 1.91318507D-05 8.12108305D-06 - 1.59924734D-05 2.49836392D-05 1.39728716D-05 1.31881027D-05 - 2.21792686D-05 1.11685010D-05 3.27533964D-05 7.91099070D-06 - 1.92222665D-06 - Leave Link 716 at Thu May 23 14:38:07 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001255319 RMS 0.000240962 - Search for a saddle point. - Step number 74 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 73 74 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00120 0.00025 0.00198 0.00351 0.00484 - Eigenvalues --- 0.02241 0.02766 0.03728 0.04520 0.04558 - Eigenvalues --- 0.04698 0.09051 0.11525 0.11918 0.13140 - Eigenvalues --- 0.13672 0.16179 0.17403 0.29851 0.33731 - Eigenvalues --- 0.33923 0.34302 0.34905 0.35159 0.36651 - Eigenvalues --- 0.48733 0.52907 - Eigenvectors required to have negative eigenvalues: - D1 D3 A16 D15 D13 - 1 -0.66152 -0.64616 -0.20952 -0.17070 -0.16913 - D14 R3 A3 A1 D10 - 1 -0.16473 0.10134 0.04704 0.03037 -0.01971 - RFO step: Lambda0=3.629590622D-05 Lambda=-8.28439111D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.02510902 RMS(Int)= 0.00557592 - Iteration 2 RMS(Cart)= 0.00972076 RMS(Int)= 0.00050508 - Iteration 3 RMS(Cart)= 0.00017978 RMS(Int)= 0.00021246 - Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00021246 - ITry= 1 IFail=0 DXMaxC= 9.47D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47322 0.00011 0.00000 0.00010 0.00010 2.47331 - R2 1.83739 -0.00001 0.00000 -0.00003 -0.00003 1.83736 - R3 5.04911 -0.00016 0.00000 0.03993 0.03993 5.08904 - R4 2.87895 -0.00003 0.00000 -0.00012 -0.00012 2.87882 - R5 2.05981 -0.00001 0.00000 0.00002 0.00002 2.05983 - R6 2.05955 0.00002 0.00000 -0.00013 -0.00013 2.05943 - R7 2.05903 0.00009 0.00000 0.00005 0.00005 2.05908 - R8 2.05958 0.00000 0.00000 0.00006 0.00006 2.05964 - R9 2.05947 -0.00001 0.00000 0.00005 0.00005 2.05952 - R10 2.05744 -0.00025 0.00000 0.00028 0.00028 2.05771 - A1 1.84299 0.00036 0.00000 -0.00160 -0.00066 1.84234 - A2 1.31934 -0.00029 0.00000 -0.01144 -0.01050 1.30884 - A3 3.08658 -0.00021 0.00000 0.01630 0.01650 3.10308 - A4 1.94577 0.00006 0.00000 -0.00075 -0.00075 1.94502 - A5 1.93718 -0.00005 0.00000 0.00034 0.00034 1.93752 - A6 1.93620 -0.00004 0.00000 -0.00000 -0.00000 1.93620 - A7 1.88177 0.00000 0.00000 0.00006 0.00006 1.88184 - A8 1.88456 0.00000 0.00000 0.00005 0.00005 1.88461 - A9 1.87564 0.00003 0.00000 0.00033 0.00033 1.87597 - A10 1.94268 0.00009 0.00000 -0.00029 -0.00029 1.94239 - A11 1.94074 0.00012 0.00000 -0.00054 -0.00054 1.94019 - A12 1.92945 -0.00046 0.00000 0.00263 0.00263 1.93208 - A13 1.87968 -0.00004 0.00000 -0.00040 -0.00040 1.87928 - A14 1.88681 0.00017 0.00000 -0.00038 -0.00039 1.88642 - A15 1.88218 0.00014 0.00000 -0.00112 -0.00112 1.88106 - A16 2.21220 -0.00126 0.00000 -0.02601 -0.02601 2.18620 - D1 -1.95058 0.00015 0.00000 0.13354 0.13342 -1.81716 - D2 1.78579 -0.00024 0.00000 -0.03563 -0.03579 1.75001 - D3 -0.17844 -0.00015 0.00000 0.10094 0.10110 -0.07734 - D4 1.06198 0.00004 0.00000 -0.00517 -0.00517 1.05681 - D5 -1.03383 -0.00004 0.00000 -0.00411 -0.00411 -1.03793 - D6 -3.12396 0.00001 0.00000 -0.00409 -0.00409 -3.12805 - D7 -1.03616 0.00003 0.00000 -0.00498 -0.00498 -1.04114 - D8 -3.13197 -0.00005 0.00000 -0.00392 -0.00392 -3.13588 - D9 1.06108 -0.00000 0.00000 -0.00390 -0.00390 1.05719 - D10 -3.12020 0.00006 0.00000 -0.00562 -0.00562 -3.12581 - D11 1.06718 -0.00003 0.00000 -0.00455 -0.00455 1.06263 - D12 -1.02296 0.00003 0.00000 -0.00453 -0.00453 -1.02749 - D13 -0.45495 0.00006 0.00000 0.05699 0.05699 -0.39796 - D14 1.67546 -0.00001 0.00000 0.05802 0.05802 1.73347 - D15 -2.57997 0.00011 0.00000 0.05677 0.05677 -2.52320 - Item Value Threshold Converged? - Maximum Force 0.001255 0.000450 NO - RMS Force 0.000241 0.000300 YES - Maximum Displacement 0.094718 0.001800 NO - RMS Displacement 0.034939 0.001200 NO - Predicted change in Energy=-2.386473D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:38:07 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.479833 -0.444329 -0.553148 - 2 8 0 1.370500 0.815814 -0.216845 - 3 6 0 -1.822409 0.081142 -0.371614 - 4 6 0 -1.562019 -0.401564 1.049641 - 5 1 0 -2.887094 0.076613 -0.605182 - 6 1 0 -1.318685 -0.555254 -1.098889 - 7 1 0 -1.451532 1.096006 -0.512209 - 8 1 0 -1.916612 -1.422283 1.192134 - 9 1 0 -2.069406 0.229815 1.778814 - 10 1 0 2.167659 -0.472262 -1.239779 - 11 1 0 -0.496854 -0.379271 1.274624 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308821 0.000000 - 3 C 3.348712 3.279994 0.000000 - 4 C 3.438550 3.418430 1.523408 0.000000 - 5 H 4.398197 4.338701 1.090014 2.173227 0.000000 - 6 H 2.853391 3.144765 1.089801 2.167721 1.761507 - 7 H 3.311677 2.851247 1.089618 2.166633 1.763135 - 8 H 3.941858 4.218934 2.171282 1.089912 2.533549 - 9 H 4.299955 4.019826 2.169666 1.089850 2.524980 - 10 H 0.972290 1.827839 4.120754 4.376865 5.123915 - 11 H 2.693005 2.672026 2.163140 1.088894 3.074858 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757413 0.000000 - 8 H 2.521516 3.076177 0.000000 - 9 H 3.075889 2.526033 1.759821 0.000000 - 10 H 3.490177 4.010906 4.847475 5.249528 0.000000 - 11 H 2.517924 2.506118 1.763630 1.760146 3.664765 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 7.47D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.669627 -0.137314 0.570206 - 2 8 0 -1.588196 0.048415 -0.722808 - 3 6 0 1.510818 0.780380 0.063768 - 4 6 0 1.664942 -0.732835 -0.021090 - 5 1 0 2.476807 1.273912 0.170632 - 6 1 0 0.895499 1.063220 0.917612 - 7 1 0 1.029442 1.173506 -0.831216 - 8 1 0 2.131632 -1.134160 0.878380 - 9 1 0 2.284710 -1.018198 -0.870931 - 10 1 0 -2.504821 0.280039 0.841527 - 11 1 0 0.694752 -1.212402 -0.141251 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7708979 2.7035995 2.6353806 - Leave Link 202 at Thu May 23 14:38:07 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.0833259165 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:38:07 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.17D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:38:07 2019, MaxMem= 671088640 cpu: 5.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:38:07 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999611 0.027560 0.000620 -0.004162 Ang= 3.20 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652934033857 - Leave Link 401 at Thu May 23 14:38:08 2019, MaxMem= 671088640 cpu: 13.8 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.711339043591 - DIIS: error= 1.61D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711339043591 IErMin= 1 ErrMin= 1.61D-03 - ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-03 BMatP= 2.58D-03 - IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.984 Goal= None Shift= 0.000 - GapD= 0.984 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=9.52D-05 MaxDP=1.97D-03 OVMax= 7.24D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.712185973124 Delta-E= -0.000846929533 Rises=F Damp=F - DIIS: error= 2.83D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712185973124 IErMin= 2 ErrMin= 2.83D-04 - ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-05 BMatP= 2.58D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 - Coeff-Com: -0.140D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.140D+00 0.114D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.76D-05 MaxDP=6.55D-04 DE=-8.47D-04 OVMax= 2.34D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712229530799 Delta-E= -0.000043557675 Rises=F Damp=F - DIIS: error= 2.24D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712229530799 IErMin= 3 ErrMin= 2.24D-04 - ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 8.12D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 - Coeff-Com: -0.646D-01 0.426D+00 0.639D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.644D-01 0.425D+00 0.640D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.83D-06 MaxDP=2.80D-04 DE=-4.36D-05 OVMax= 1.06D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -230.712225615477 Delta-E= 0.000003915322 Rises=F Damp=F - DIIS: error= 1.34D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712225615477 IErMin= 1 ErrMin= 1.34D-04 - ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-06 BMatP= 9.97D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.83D-06 MaxDP=2.80D-04 DE= 3.92D-06 OVMax= 1.21D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.712224223206 Delta-E= 0.000001392271 Rises=F Damp=F - DIIS: error= 2.08D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.712225615477 IErMin= 1 ErrMin= 1.34D-04 - ErrMax= 2.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 9.97D-06 - IDIUse=3 WtCom= 4.09D-01 WtEn= 5.91D-01 - Coeff-Com: 0.606D+00 0.394D+00 - Coeff-En: 0.627D+00 0.373D+00 - Coeff: 0.618D+00 0.382D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.25D-06 MaxDP=1.79D-04 DE= 1.39D-06 OVMax= 7.07D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712227796301 Delta-E= -0.000003573095 Rises=F Damp=F - DIIS: error= 1.66D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712227796301 IErMin= 3 ErrMin= 1.66D-05 - ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-08 BMatP= 9.97D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.174D+00-0.112D+00 0.129D+01 - Coeff: -0.174D+00-0.112D+00 0.129D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.56D-06 MaxDP=4.66D-05 DE=-3.57D-06 OVMax= 2.65D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712227901181 Delta-E= -0.000000104880 Rises=F Damp=F - DIIS: error= 7.21D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712227901181 IErMin= 4 ErrMin= 7.21D-06 - ErrMax= 7.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 9.16D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.749D-02 0.353D-02-0.361D+00 0.135D+01 - Coeff: 0.749D-02 0.353D-02-0.361D+00 0.135D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.66D-07 MaxDP=2.79D-05 DE=-1.05D-07 OVMax= 1.97D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712227927221 Delta-E= -0.000000026041 Rises=F Damp=F - DIIS: error= 4.25D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712227927221 IErMin= 5 ErrMin= 4.25D-06 - ErrMax= 4.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-09 BMatP= 1.45D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.218D-01 0.133D-01-0.253D+00 0.389D+00 0.829D+00 - Coeff: 0.218D-01 0.133D-01-0.253D+00 0.389D+00 0.829D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.49D-07 MaxDP=1.82D-05 DE=-2.60D-08 OVMax= 1.12D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712227935335 Delta-E= -0.000000008113 Rises=F Damp=F - DIIS: error= 4.04D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712227935335 IErMin= 6 ErrMin= 4.04D-06 - ErrMax= 4.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 5.14D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.203D-02-0.903D-03 0.116D+00-0.437D+00-0.552D-01 0.138D+01 - Coeff: -0.203D-02-0.903D-03 0.116D+00-0.437D+00-0.552D-01 0.138D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.82D-07 MaxDP=2.57D-05 DE=-8.11D-09 OVMax= 1.66D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712227944304 Delta-E= -0.000000008970 Rises=F Damp=F - DIIS: error= 3.45D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712227944304 IErMin= 7 ErrMin= 3.45D-06 - ErrMax= 3.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.52D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.896D-02-0.550D-02 0.653D-01 0.305D-01-0.374D+00-0.741D+00 - Coeff-Com: 0.203D+01 - Coeff: -0.896D-02-0.550D-02 0.653D-01 0.305D-01-0.374D+00-0.741D+00 - Coeff: 0.203D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.67D-07 MaxDP=3.67D-05 DE=-8.97D-09 OVMax= 2.34D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712227953343 Delta-E= -0.000000009039 Rises=F Damp=F - DIIS: error= 2.29D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712227953343 IErMin= 8 ErrMin= 2.29D-06 - ErrMax= 2.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-10 BMatP= 1.49D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.650D-02 0.373D-02-0.162D+00 0.481D+00 0.169D+00-0.127D+01 - Coeff-Com: -0.378D+00 0.215D+01 - Coeff: 0.650D-02 0.373D-02-0.162D+00 0.481D+00 0.169D+00-0.127D+01 - Coeff: -0.378D+00 0.215D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.09D-07 MaxDP=4.98D-05 DE=-9.04D-09 OVMax= 3.19D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712227959299 Delta-E= -0.000000005956 Rises=F Damp=F - DIIS: error= 5.60D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712227959299 IErMin= 9 ErrMin= 5.60D-07 - ErrMax= 5.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-11 BMatP= 6.70D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.246D-02 0.136D-02-0.349D-01 0.702D-01 0.673D-01-0.494D-01 - Coeff-Com: -0.343D+00 0.203D+00 0.108D+01 - Coeff: 0.246D-02 0.136D-02-0.349D-01 0.702D-01 0.673D-01-0.494D-01 - Coeff: -0.343D+00 0.203D+00 0.108D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.07D-07 MaxDP=1.12D-05 DE=-5.96D-09 OVMax= 7.26D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712227959618 Delta-E= -0.000000000319 Rises=F Damp=F - DIIS: error= 1.53D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712227959618 IErMin=10 ErrMin= 1.53D-07 - ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 6.38D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.352D-03-0.285D-03 0.174D-01-0.588D-01-0.180D-01 0.204D+00 - Coeff-Com: -0.914D-02-0.353D+00 0.358D+00 0.861D+00 - Coeff: -0.352D-03-0.285D-03 0.174D-01-0.588D-01-0.180D-01 0.204D+00 - Coeff: -0.914D-02-0.353D+00 0.358D+00 0.861D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.74D-08 MaxDP=2.52D-06 DE=-3.19D-10 OVMax= 1.63D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712227959634 Delta-E= -0.000000000016 Rises=F Damp=F - DIIS: error= 3.15D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712227959634 IErMin=11 ErrMin= 3.15D-08 - ErrMax= 3.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-13 BMatP= 1.37D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.361D-03-0.245D-03 0.767D-02-0.198D-01-0.139D-01 0.478D-01 - Coeff-Com: 0.491D-01-0.111D+00-0.458D-01 0.184D+00 0.903D+00 - Coeff: -0.361D-03-0.245D-03 0.767D-02-0.198D-01-0.139D-01 0.478D-01 - Coeff: 0.491D-01-0.111D+00-0.458D-01 0.184D+00 0.903D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.81D-09 MaxDP=3.25D-07 DE=-1.63D-11 OVMax= 2.09D-06 - - SCF Done: E(UM062X) = -230.712227960 A.U. after 14 cycles - NFock= 14 Conv=0.68D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294974782998D+02 PE=-7.853036379352D+02 EE= 2.030106057592D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:38:47 2019, MaxMem= 671088640 cpu: 560.6 elap: 38.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.81D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709480 working-precision words and 3275 shell-pairs - IPart= 0 NShTot= 3275 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461274 working-precision words and 3388 shell-pairs - PRISM was handed 33461274 working-precision words and 3388 shell-pairs - PRISM was handed 33461274 working-precision words and 3388 shell-pairs - PRISM was handed 33461274 working-precision words and 3388 shell-pairs - PRISM was handed 33461274 working-precision words and 3388 shell-pairs - PRISM was handed 33461274 working-precision words and 3388 shell-pairs - PRISM was handed 33461274 working-precision words and 3388 shell-pairs - PRISM was handed 33461274 working-precision words and 3388 shell-pairs - PRISM was handed 33461274 working-precision words and 3388 shell-pairs - PRISM was handed 33461274 working-precision words and 3388 shell-pairs - PRISM was handed 33461274 working-precision words and 3388 shell-pairs - PRISM was handed 33461274 working-precision words and 3388 shell-pairs - PRISM was handed 33461274 working-precision words and 3388 shell-pairs - PRISM was handed 33461274 working-precision words and 3388 shell-pairs - PRISM was handed 33461274 working-precision words and 3388 shell-pairs - PRISM was handed 33461274 working-precision words and 3388 shell-pairs - PRISM was handed 33461274 working-precision words and 3388 shell-pairs - PRISM was handed 33461274 working-precision words and 3388 shell-pairs - PRISM was handed 33461274 working-precision words and 3388 shell-pairs - PRISM was handed 33461274 working-precision words and 3388 shell-pairs - IPart= 2 NShTot= 192 NBatch= 49 AvBLen= 3.9 - IPart= 12 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 1 NShTot= 203 NBatch= 57 AvBLen= 3.6 - IPart= 0 NShTot= 206 NBatch= 60 AvBLen= 3.4 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 10 NShTot= 163 NBatch= 26 AvBLen= 6.3 - IPart= 4 NShTot= 180 NBatch= 37 AvBLen= 4.9 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 3 NShTot= 191 NBatch= 48 AvBLen= 4.0 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 13 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 8 NShTot= 170 NBatch= 30 AvBLen= 5.7 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 5 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 6 NShTot= 175 NBatch= 34 AvBLen= 5.1 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 7 NShTot= 171 NBatch= 30 AvBLen= 5.7 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - IPart= 3 NShTot= 1958 NBatch= 178 AvBLen= 11.0 - IPart= 1 NShTot= 2057 NBatch= 187 AvBLen= 11.0 - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 19 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 4 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 0 NShTot= 2134 NBatch= 194 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 14 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 8 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.296102425076D-01 Y= 2.394568979544D-01 Z= 5.334309219867D-01 - I= 1 X= -8.439130059377D-01 Y= -3.022958118925D+00 Z= 9.243871309224D+00 - I= 2 X= -2.455589633874D+00 Y= 1.331994498993D+00 Z= -1.127884944109D+01 - I= 3 X= 2.532972527628D+00 Y= 2.566570431614D+00 Z= 2.415856621771D-01 - I= 4 X= 2.740678707669D+00 Y= -2.282794511106D+00 Z= -4.594955043291D-02 - I= 5 X= 2.645752966089D+00 Y= 1.585299576627D+00 Z= 2.969124773314D-01 - I= 6 X= -1.223820714728D+00 Y= 1.195711570719D+00 Z= 2.222310273501D+00 - I= 7 X= -9.455798846773D-01 Y= 1.463244886259D+00 Z= -2.266801844489D+00 - I= 8 X= 1.413056692160D+00 Y= -1.390107218706D+00 Z= 2.211351808304D+00 - I= 9 X= 1.794380112643D+00 Y= -1.093250873661D+00 Z= -2.123203264746D+00 - I= 10 X= -3.607658164532D+00 Y= 1.481175016089D+00 Z= 1.839246320048D+00 - I= 11 X= -2.050279602439D+00 Y= -1.834885257903D+00 Z= -3.404737498310D-01 - Leave Link 701 at Thu May 23 14:38:47 2019, MaxMem= 671088640 cpu: 5.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:38:47 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731753 working-precision words and 3277 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5371003 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - PrismC was handed 33471126 working-precision words and 3277 shell-pairs - IPart= 15 NShTot= 295891 NShNF= 295891 NShFF= 0 MinMC= 7 - NShCPU= 295891 NBCPU= 6377 AvBCPU= 46.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 169265 NShNF= 169265 NShFF= 0 MinMC= 7 - NShCPU= 169265 NBCPU= 4146 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 181361 NShNF= 181361 NShFF= 0 MinMC= 7 - NShCPU= 181361 NBCPU= 4830 AvBCPU= 37.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 261628 NShNF= 261628 NShFF= 0 MinMC= 7 - NShCPU= 261628 NBCPU= 5883 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 223721 NShNF= 223721 NShFF= 0 MinMC= 7 - NShCPU= 223721 NBCPU= 4641 AvBCPU= 48.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 223802 NShNF= 223802 NShFF= 0 MinMC= 7 - NShCPU= 223802 NBCPU= 5087 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 228256 NShNF= 228256 NShFF= 0 MinMC= 7 - NShCPU= 228256 NBCPU= 5483 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 232133 NShNF= 232133 NShFF= 0 MinMC= 7 - NShCPU= 232133 NBCPU= 4898 AvBCPU= 47.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 234453 NShNF= 234453 NShFF= 0 MinMC= 7 - NShCPU= 234453 NBCPU= 5361 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 301387 NShNF= 301387 NShFF= 0 MinMC= 7 - NShCPU= 301387 NBCPU= 6523 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 160558 NShNF= 160558 NShFF= 0 MinMC= 7 - NShCPU= 160558 NBCPU= 4566 AvBCPU= 35.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 188113 NShNF= 188113 NShFF= 0 MinMC= 7 - NShCPU= 188113 NBCPU= 4552 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 149656 NShNF= 149656 NShFF= 0 MinMC= 7 - NShCPU= 149656 NBCPU= 4011 AvBCPU= 37.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 224600 NShNF= 224600 NShFF= 0 MinMC= 7 - NShCPU= 224600 NBCPU= 4772 AvBCPU= 47.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 242828 NShNF= 242828 NShFF= 0 MinMC= 7 - NShCPU= 242828 NBCPU= 5715 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 186845 NShNF= 186845 NShFF= 0 MinMC= 7 - NShCPU= 186845 NBCPU= 4673 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 216712 NShNF= 216712 NShFF= 0 MinMC= 7 - NShCPU= 216712 NBCPU= 5017 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 243591 NShNF= 243591 NShFF= 0 MinMC= 7 - NShCPU= 243591 NBCPU= 5328 AvBCPU= 45.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 164823 NShNF= 164823 NShFF= 0 MinMC= 7 - NShCPU= 164823 NBCPU= 4371 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 168666 NShNF= 168666 NShFF= 0 MinMC= 7 - NShCPU= 168666 NBCPU= 4996 AvBCPU= 33.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5776385 LenVP= 33471127 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 3 12735 of 14364 points in 12 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 12620 of 14202 points in 13 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11574 of 13646 points in 12 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 9786 of 10430 points in 10 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 13258 of 14672 points in 15 batches and 95 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 12966 of 14118 points in 13 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11503 of 12496 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 9431 of 10802 points in 13 batches and 88 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 11745 of 13120 points in 13 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10298 of 11266 points in 12 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 13263 of 14680 points in 13 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9786 of 10732 points in 10 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 9271 of 10170 points in 11 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9984 of 10662 points in 11 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10588 of 12016 points in 10 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10422 of 11102 points in 8 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 14605 of 15508 points in 14 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 13523 of 14546 points in 13 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 9716 of 10550 points in 9 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 7886 of 8274 points in 8 batches and 37 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.296102425076D-01 Y= 2.394568979544D-01 Z= 5.334309219867D-01 - I= 1 X= 2.555527159817D-04 Y= 1.577476771386D-05 Z= 3.082100484342D-04 - I= 2 X= -1.466290683796D-04 Y= 4.361428134669D-05 Z= 8.153364286656D-05 - I= 3 X= 3.267820026442D-05 Y= 3.312346612860D-05 Z= -1.551877358136D-05 - I= 4 X= 8.113129436094D-05 Y= -1.056205770222D-04 Z= -4.886473854576D-07 - I= 5 X= 1.246971154956D-05 Y= -1.046699411522D-05 Z= 1.949473148133D-05 - I= 6 X= -1.704717104456D-05 Y= -1.150535553940D-06 Z= -1.944719260116D-05 - I= 7 X= -1.658686744821D-05 Y= -1.850546644344D-05 Z= 8.337145601001D-06 - I= 8 X= -4.502900714520D-07 Y= 8.090558839324D-06 Z= 6.034529401955D-06 - I= 9 X= -1.221947343977D-06 Y= -9.756755235957D-06 Z= -9.272519494896D-06 - I= 10 X= -1.307414273013D-04 Y= -5.888842879398D-05 Z= -3.279357152417D-04 - I= 11 X= -6.915515057715D-05 Y= 1.037856830790D-04 Z= -5.094724938126D-05 - Leave Link 703 at Thu May 23 14:38:52 2019, MaxMem= 671088640 cpu: 86.7 elap: 4.4 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.29610243D-01 2.39456898D-01 5.33430922D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000255553 0.000015775 0.000308210 - 2 8 -0.000146629 0.000043614 0.000081534 - 3 6 0.000032678 0.000033123 -0.000015519 - 4 6 0.000081131 -0.000105621 -0.000000489 - 5 1 0.000012470 -0.000010467 0.000019495 - 6 1 -0.000017047 -0.000001151 -0.000019447 - 7 1 -0.000016587 -0.000018505 0.000008337 - 8 1 -0.000000450 0.000008091 0.000006035 - 9 1 -0.000001222 -0.000009757 -0.000009273 - 10 1 -0.000130741 -0.000058888 -0.000327936 - 11 1 -0.000069155 0.000103786 -0.000050947 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000327936 RMS 0.000104343 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000254883 0.000302565 0.000063549 - 2 8 -0.000128243 0.000047105 0.000106699 - 3 6 0.000040159 -0.000023553 0.000015439 - 4 6 0.000049671 0.000044862 -0.000115145 - 5 1 0.000009476 0.000022968 -0.000005268 - 6 1 -0.000017012 -0.000019115 -0.000003913 - 7 1 -0.000020833 0.000012995 -0.000009176 - 8 1 0.000001835 0.000002631 0.000009581 - 9 1 -0.000003941 -0.000005178 -0.000011846 - 10 1 -0.000146600 -0.000294391 -0.000141227 - 11 1 -0.000039392 -0.000090889 0.000091306 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000302565 RMS 0.000104343 - Final forces over variables, Energy=-2.30712228D+02: - 1.05039716D-04-1.15233637D-05-1.63925464D-04-3.34390503D-05 - -1.47192365D-05 1.68868263D-05 9.02422310D-05 8.31586732D-07 - -1.42230678D-05-2.53473598D-04 3.63011315D-04-2.91541282D-04 - -2.05617144D-04 6.42009745D-05-5.22362116D-05-4.32408508D-05 - 2.04941406D-06 3.20377585D-06 2.73367768D-05 8.77090656D-05 - 1.17773704D-04-4.64989461D-04-4.23914488D-05 1.73627725D-04 - 1.43167008D-04-1.25531898D-03 1.54822079D-04-2.40003917D-04 - -1.54799060D-04 4.15883638D-05-4.33446562D-05 7.23519454D-06 - 3.12308684D-05-5.37021516D-05-3.12230083D-06 5.95110276D-05 - -2.54219924D-05 2.51578583D-05 6.20439714D-05-5.84422329D-06 - 1.09419751D-04 - Leave Link 716 at Thu May 23 14:38:52 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000367628 RMS 0.000085984 - Search for a saddle point. - Step number 75 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 73 74 75 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00068 0.00026 0.00194 0.00380 0.00454 - Eigenvalues --- 0.02243 0.02604 0.03728 0.04520 0.04558 - Eigenvalues --- 0.04695 0.09054 0.11526 0.11917 0.13044 - Eigenvalues --- 0.13556 0.16180 0.17399 0.29851 0.33731 - Eigenvalues --- 0.33923 0.34302 0.34905 0.35159 0.36650 - Eigenvalues --- 0.48718 0.52890 - Eigenvectors required to have negative eigenvalues: - D1 D3 A16 D13 D15 - 1 -0.69580 -0.65654 -0.13098 -0.12178 -0.12106 - D14 A3 R3 A2 D7 - 1 -0.11902 0.11873 0.08408 -0.01891 -0.01803 - RFO step: Lambda0=9.449453940D-08 Lambda=-9.30595418D-06. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.01117269 RMS(Int)= 0.00141717 - Iteration 2 RMS(Cart)= 0.00012922 RMS(Int)= 0.00001626 - Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001626 - ITry= 1 IFail=0 DXMaxC= 4.11D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47331 0.00008 0.00000 0.00001 0.00001 2.47332 - R2 1.83736 0.00000 0.00000 0.00004 0.00004 1.83740 - R3 5.08904 -0.00004 0.00000 -0.01611 -0.01611 5.07294 - R4 2.87882 -0.00000 0.00000 0.00002 0.00002 2.87884 - R5 2.05983 -0.00001 0.00000 0.00001 0.00001 2.05983 - R6 2.05943 0.00001 0.00000 -0.00006 -0.00006 2.05937 - R7 2.05908 0.00001 0.00000 0.00002 0.00002 2.05910 - R8 2.05964 -0.00000 0.00000 0.00001 0.00001 2.05965 - R9 2.05952 -0.00001 0.00000 0.00002 0.00002 2.05954 - R10 2.05771 -0.00003 0.00000 0.00005 0.00005 2.05776 - A1 1.84234 0.00023 0.00000 0.00132 0.00139 1.84373 - A2 1.30884 -0.00014 0.00000 0.00373 0.00381 1.31265 - A3 3.10308 -0.00037 0.00000 -0.01912 -0.01911 3.08397 - A4 1.94502 0.00001 0.00000 -0.00018 -0.00018 1.94484 - A5 1.93752 -0.00000 0.00000 0.00021 0.00021 1.93773 - A6 1.93620 0.00002 0.00000 0.00026 0.00026 1.93646 - A7 1.88184 -0.00001 0.00000 -0.00015 -0.00015 1.88169 - A8 1.88461 -0.00003 0.00000 -0.00033 -0.00033 1.88428 - A9 1.87597 0.00001 0.00000 0.00017 0.00017 1.87614 - A10 1.94239 0.00000 0.00000 -0.00020 -0.00020 1.94219 - A11 1.94019 0.00001 0.00000 -0.00028 -0.00028 1.93991 - A12 1.93208 -0.00002 0.00000 0.00097 0.00097 1.93305 - A13 1.87928 -0.00000 0.00000 -0.00017 -0.00017 1.87911 - A14 1.88642 0.00001 0.00000 -0.00025 -0.00025 1.88617 - A15 1.88106 0.00001 0.00000 -0.00010 -0.00010 1.88097 - A16 2.18620 -0.00028 0.00000 -0.00776 -0.00776 2.17843 - D1 -1.81716 0.00005 0.00000 -0.00539 -0.00540 -1.82256 - D2 1.75001 0.00000 0.00000 -0.00002 -0.00004 1.74997 - D3 -0.07734 -0.00006 0.00000 -0.01041 -0.01039 -0.08774 - D4 1.05681 0.00001 0.00000 0.00057 0.00057 1.05738 - D5 -1.03793 0.00001 0.00000 0.00111 0.00111 -1.03683 - D6 -3.12805 0.00001 0.00000 0.00077 0.00077 -3.12728 - D7 -1.04114 0.00001 0.00000 0.00074 0.00074 -1.04040 - D8 -3.13588 0.00001 0.00000 0.00128 0.00128 -3.13461 - D9 1.05719 0.00001 0.00000 0.00094 0.00094 1.05813 - D10 -3.12581 -0.00000 0.00000 0.00021 0.00021 -3.12560 - D11 1.06263 -0.00000 0.00000 0.00075 0.00075 1.06337 - D12 -1.02749 -0.00001 0.00000 0.00041 0.00041 -1.02708 - D13 -0.39796 0.00002 0.00000 -0.01090 -0.01090 -0.40885 - D14 1.73347 0.00002 0.00000 -0.01071 -0.01071 1.72277 - D15 -2.52320 0.00002 0.00000 -0.01108 -0.01108 -2.53428 - Item Value Threshold Converged? - Maximum Force 0.000368 0.000450 YES - RMS Force 0.000086 0.000300 YES - Maximum Displacement 0.041103 0.001800 NO - RMS Displacement 0.011197 0.001200 NO - Predicted change in Energy=-4.618164D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:38:52 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.472267 -0.446103 -0.543782 - 2 8 0 1.362626 0.817588 -0.221151 - 3 6 0 -1.815643 0.082895 -0.371878 - 4 6 0 -1.559106 -0.401271 1.049590 - 5 1 0 -2.879219 0.072571 -0.610281 - 6 1 0 -1.305033 -0.548972 -1.098256 - 7 1 0 -1.450462 1.100339 -0.508790 - 8 1 0 -1.907937 -1.424553 1.187926 - 9 1 0 -2.074613 0.225111 1.777390 - 10 1 0 2.145909 -0.480314 -1.244087 - 11 1 0 -0.495407 -0.372864 1.280865 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308826 0.000000 - 3 C 3.334627 3.265560 0.000000 - 4 C 3.424919 3.411293 1.523417 0.000000 - 5 H 4.382793 4.324317 1.090017 2.173107 0.000000 - 6 H 2.833976 3.123012 1.089772 2.167858 1.761391 - 7 H 3.306819 2.841856 1.089630 2.166838 1.762939 - 8 H 3.921984 4.208239 2.171153 1.089920 2.533440 - 9 H 4.291705 4.019926 2.169481 1.089860 2.524209 - 10 H 0.972312 1.828792 4.095344 4.358249 5.095027 - 11 H 2.684482 2.669366 2.163862 1.088922 3.075290 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757512 0.000000 - 8 H 2.521262 3.076233 0.000000 - 9 H 3.075841 2.526303 1.759727 0.000000 - 10 H 3.454704 3.996625 4.820782 5.238297 0.000000 - 11 H 2.519271 2.507054 1.763499 1.760114 3.655609 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 2.26D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.661582 -0.154361 0.566585 - 2 8 0 -1.583727 0.065575 -0.721279 - 3 6 0 1.501594 0.779820 0.075295 - 4 6 0 1.660819 -0.731425 -0.032345 - 5 1 0 2.465384 1.274152 0.197286 - 6 1 0 0.879199 1.047563 0.928841 - 7 1 0 1.026166 1.186038 -0.817032 - 8 1 0 2.121382 -1.145518 0.864501 - 9 1 0 2.288772 -1.001176 -0.881289 - 10 1 0 -2.486422 0.271524 0.855809 - 11 1 0 0.693508 -1.212661 -0.168261 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7650258 2.7242498 2.6531752 - Leave Link 202 at Thu May 23 14:38:52 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.2535378130 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:38:52 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:38:52 2019, MaxMem= 671088640 cpu: 6.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:38:52 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999958 -0.009104 0.000033 -0.000481 Ang= -1.04 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652898588657 - Leave Link 401 at Thu May 23 14:38:53 2019, MaxMem= 671088640 cpu: 13.1 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.712113408088 - DIIS: error= 6.81D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712113408088 IErMin= 1 ErrMin= 6.81D-04 - ErrMax= 6.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-04 BMatP= 3.77D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.81D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.006 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - RMSDP=4.37D-05 MaxDP=1.53D-03 OVMax= 3.35D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.712230609355 Delta-E= -0.000117201267 Rises=F Damp=F - DIIS: error= 1.46D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712230609355 IErMin= 2 ErrMin= 1.46D-04 - ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 3.77D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 - Coeff-Com: -0.144D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.144D+00 0.114D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.34D-05 MaxDP=4.60D-04 DE=-1.17D-04 OVMax= 2.52D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712239647753 Delta-E= -0.000009038397 Rises=F Damp=F - DIIS: error= 7.52D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712239647753 IErMin= 3 ErrMin= 7.52D-05 - ErrMax= 7.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-06 BMatP= 1.33D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.401D-01 0.222D+00 0.818D+00 - Coeff: -0.401D-01 0.222D+00 0.818D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.29D-06 MaxDP=2.83D-04 DE=-9.04D-06 OVMax= 1.54D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -230.712227859145 Delta-E= 0.000011788608 Rises=F Damp=F - DIIS: error= 7.05D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712227859145 IErMin= 1 ErrMin= 7.05D-05 - ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-06 BMatP= 3.06D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.29D-06 MaxDP=2.83D-04 DE= 1.18D-05 OVMax= 1.66D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.712229294914 Delta-E= -0.000001435769 Rises=F Damp=F - DIIS: error= 9.57D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712229294914 IErMin= 1 ErrMin= 7.05D-05 - ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 3.06D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.568D+00 0.432D+00 - Coeff: 0.568D+00 0.432D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.74D-06 MaxDP=1.52D-04 DE=-1.44D-06 OVMax= 6.45D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712230483312 Delta-E= -0.000001188398 Rises=F Damp=F - DIIS: error= 6.11D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712230483312 IErMin= 3 ErrMin= 6.11D-05 - ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-07 BMatP= 3.06D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.191D+00 0.230D-01 0.117D+01 - Coeff: -0.191D+00 0.230D-01 0.117D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.07D-06 MaxDP=2.66D-04 DE=-1.19D-06 OVMax= 1.75D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712231921694 Delta-E= -0.000001438383 Rises=F Damp=F - DIIS: error= 5.29D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712231921694 IErMin= 4 ErrMin= 5.29D-05 - ErrMax= 5.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-07 BMatP= 5.64D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.465D-01-0.290D+00-0.218D+01 0.342D+01 - Coeff: 0.465D-01-0.290D+00-0.218D+01 0.342D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.42D-05 MaxDP=7.86D-04 DE=-1.44D-06 OVMax= 4.99D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712234729302 Delta-E= -0.000002807607 Rises=F Damp=F - DIIS: error= 2.86D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712234729302 IErMin= 5 ErrMin= 2.86D-05 - ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 3.63D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.122D+00-0.161D+00-0.176D+01 0.171D+01 0.109D+01 - Coeff: 0.122D+00-0.161D+00-0.176D+01 0.171D+01 0.109D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.03D-05 MaxDP=5.69D-04 DE=-2.81D-06 OVMax= 3.63D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712235635322 Delta-E= -0.000000906021 Rises=F Damp=F - DIIS: error= 9.81D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712235635322 IErMin= 6 ErrMin= 9.81D-06 - ErrMax= 9.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 1.37D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.157D-01 0.953D-01 0.696D+00-0.106D+01-0.473D-01 0.134D+01 - Coeff: -0.157D-01 0.953D-01 0.696D+00-0.106D+01-0.473D-01 0.134D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.73D-06 MaxDP=2.12D-04 DE=-9.06D-07 OVMax= 1.31D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712235729589 Delta-E= -0.000000094266 Rises=F Damp=F - DIIS: error= 2.22D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712235729589 IErMin= 7 ErrMin= 2.22D-06 - ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 1.83D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.157D-01 0.311D-01 0.258D+00-0.284D+00-0.132D+00 0.669D-01 - Coeff-Com: 0.107D+01 - Coeff: -0.157D-01 0.311D-01 0.258D+00-0.284D+00-0.132D+00 0.669D-01 - Coeff: 0.107D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.97D-07 MaxDP=3.51D-05 DE=-9.43D-08 OVMax= 2.04D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712235733190 Delta-E= -0.000000003601 Rises=F Damp=F - DIIS: error= 1.00D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712235733190 IErMin= 8 ErrMin= 1.00D-06 - ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 1.85D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.438D-03-0.824D-02-0.708D-01 0.114D+00-0.248D-02-0.169D+00 - Coeff-Com: 0.767D-01 0.106D+01 - Coeff: 0.438D-03-0.824D-02-0.708D-01 0.114D+00-0.248D-02-0.169D+00 - Coeff: 0.767D-01 0.106D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.14D-07 MaxDP=6.05D-06 DE=-3.60D-09 OVMax= 3.38D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712235733464 Delta-E= -0.000000000274 Rises=F Damp=F - DIIS: error= 2.92D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712235733464 IErMin= 9 ErrMin= 2.92D-07 - ErrMax= 2.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-11 BMatP= 2.54D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.216D-02-0.610D-02-0.541D-01 0.698D-01 0.155D-01-0.556D-01 - Coeff-Com: -0.127D+00 0.324D+00 0.832D+00 - Coeff: 0.216D-02-0.610D-02-0.541D-01 0.698D-01 0.155D-01-0.556D-01 - Coeff: -0.127D+00 0.324D+00 0.832D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.85D-08 MaxDP=1.26D-06 DE=-2.74D-10 OVMax= 6.57D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712235733494 Delta-E= -0.000000000030 Rises=F Damp=F - DIIS: error= 9.29D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712235733494 IErMin=10 ErrMin= 9.29D-08 - ErrMax= 9.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-12 BMatP= 5.21D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.192D-03 0.548D-03 0.278D-02-0.726D-02 0.225D-02 0.206D-01 - Coeff-Com: -0.405D-01-0.117D+00 0.153D+00 0.986D+00 - Coeff: 0.192D-03 0.548D-03 0.278D-02-0.726D-02 0.225D-02 0.206D-01 - Coeff: -0.405D-01-0.117D+00 0.153D+00 0.986D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.01D-08 MaxDP=3.42D-07 DE=-3.04D-11 OVMax= 1.87D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712235733501 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 4.54D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712235733501 IErMin=11 ErrMin= 4.54D-08 - ErrMax= 4.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-13 BMatP= 6.76D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.210D-03 0.939D-03 0.613D-02-0.854D-02-0.152D-02 0.848D-02 - Coeff-Com: 0.931D-02-0.454D-01-0.827D-01 0.856D-01 0.103D+01 - Coeff: -0.210D-03 0.939D-03 0.613D-02-0.854D-02-0.152D-02 0.848D-02 - Coeff: 0.931D-02-0.454D-01-0.827D-01 0.856D-01 0.103D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.39D-09 MaxDP=9.75D-08 DE=-6.93D-12 OVMax= 5.89D-07 - - SCF Done: E(UM062X) = -230.712235734 A.U. after 14 cycles - NFock= 14 Conv=0.34D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294973077146D+02 PE=-7.856425507196D+02 EE= 2.031794694585D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:39:33 2019, MaxMem= 671088640 cpu: 575.7 elap: 39.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.39D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709274 working-precision words and 3277 shell-pairs - IPart= 0 NShTot= 3277 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 5 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 4 NShTot= 181 NBatch= 38 AvBLen= 4.8 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 1 NShTot= 202 NBatch= 56 AvBLen= 3.6 - IPart= 0 NShTot= 207 NBatch= 61 AvBLen= 3.4 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 7 NShTot= 171 NBatch= 30 AvBLen= 5.7 - IPart= 6 NShTot= 175 NBatch= 34 AvBLen= 5.1 - IPart= 3 NShTot= 191 NBatch= 48 AvBLen= 4.0 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 10 NShTot= 163 NBatch= 26 AvBLen= 6.3 - IPart= 15 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475075 working-precision words and 3161 shell-pairs - PRISM was handed 33475075 working-precision words and 3161 shell-pairs - PRISM was handed 33475075 working-precision words and 3161 shell-pairs - PRISM was handed 33475075 working-precision words and 3161 shell-pairs - PRISM was handed 33475075 working-precision words and 3161 shell-pairs - PRISM was handed 33475075 working-precision words and 3161 shell-pairs - PRISM was handed 33475075 working-precision words and 3161 shell-pairs - PRISM was handed 33475075 working-precision words and 3161 shell-pairs - PRISM was handed 33475075 working-precision words and 3161 shell-pairs - PRISM was handed 33475075 working-precision words and 3161 shell-pairs - PRISM was handed 33475075 working-precision words and 3161 shell-pairs - PRISM was handed 33475075 working-precision words and 3161 shell-pairs - PRISM was handed 33475075 working-precision words and 3161 shell-pairs - PRISM was handed 33475075 working-precision words and 3161 shell-pairs - PRISM was handed 33475075 working-precision words and 3161 shell-pairs - PRISM was handed 33475075 working-precision words and 3161 shell-pairs - PRISM was handed 33475075 working-precision words and 3161 shell-pairs - PRISM was handed 33475075 working-precision words and 3161 shell-pairs - PRISM was handed 33475075 working-precision words and 3161 shell-pairs - PRISM was handed 33475075 working-precision words and 3161 shell-pairs - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 8 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 1 NShTot= 2057 NBatch= 187 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 19 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 7 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 0 NShTot= 2145 NBatch= 195 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 4 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.203641975759D-01 Y= 2.359694601582D-01 Z= 5.438832958045D-01 - I= 1 X= -8.734405635756D-01 Y= -3.332339331425D+00 Z= 9.145105759106D+00 - I= 2 X= -2.503532473046D+00 Y= 1.618120566452D+00 Z= -1.124861226158D+01 - I= 3 X= 2.549726992053D+00 Y= 2.566940742482D+00 Z= 2.815396623704D-01 - I= 4 X= 2.754972113041D+00 Y= -2.276380518833D+00 Z= -8.148087603884D-02 - I= 5 X= 2.642500848481D+00 Y= 1.587834285127D+00 Z= 3.400232022131D-01 - I= 6 X= -1.238198942061D+00 Y= 1.160575200156D+00 Z= 2.230764228374D+00 - I= 7 X= -9.348804070081D-01 Y= 1.496381013474D+00 Z= -2.252246774140D+00 - I= 8 X= 1.400800578930D+00 Y= -1.422276989824D+00 Z= 2.200576634089D+00 - I= 9 X= 1.815916166226D+00 Y= -1.054489507707D+00 Z= -2.127001869943D+00 - I= 10 X= -3.571150076683D+00 Y= 1.497322425800D+00 Z= 1.903805608663D+00 - I= 11 X= -2.042714236357D+00 Y= -1.841687885703D+00 Z= -3.924733131125D-01 - Leave Link 701 at Thu May 23 14:39:33 2019, MaxMem= 671088640 cpu: 6.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:39:33 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731657 working-precision words and 3279 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5377560 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471083 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471083 working-precision words and 3279 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471083 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471083 working-precision words and 3279 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471083 working-precision words and 3279 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471083 working-precision words and 3279 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471083 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471083 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471083 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471083 working-precision words and 3279 shell-pairs - PrismC was handed 33471083 working-precision words and 3279 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471083 working-precision words and 3279 shell-pairs - PrismC was handed 33471083 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471083 working-precision words and 3279 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471083 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471083 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471083 working-precision words and 3279 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471083 working-precision words and 3279 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471083 working-precision words and 3279 shell-pairs - PrismC was handed 33471083 working-precision words and 3279 shell-pairs - IPart= 2 NShTot= 341169 NShNF= 341169 NShFF= 0 MinMC= 7 - NShCPU= 341169 NBCPU= 7870 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 202147 NShNF= 202147 NShFF= 0 MinMC= 7 - NShCPU= 202147 NBCPU= 4538 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 171925 NShNF= 171925 NShFF= 0 MinMC= 7 - NShCPU= 171925 NBCPU= 4602 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 343030 NShNF= 343030 NShFF= 0 MinMC= 7 - NShCPU= 343030 NBCPU= 7622 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 327816 NShNF= 327816 NShFF= 0 MinMC= 7 - NShCPU= 327816 NBCPU= 7632 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 169392 NShNF= 169392 NShFF= 0 MinMC= 7 - NShCPU= 169392 NBCPU= 4869 AvBCPU= 34.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 214207 NShNF= 214207 NShFF= 0 MinMC= 7 - NShCPU= 214207 NBCPU= 4849 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 192900 NShNF= 192900 NShFF= 0 MinMC= 7 - NShCPU= 192900 NBCPU= 4279 AvBCPU= 45.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 211485 NShNF= 211485 NShFF= 0 MinMC= 7 - NShCPU= 211485 NBCPU= 5077 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 223453 NShNF= 223453 NShFF= 0 MinMC= 7 - NShCPU= 223453 NBCPU= 5275 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 195163 NShNF= 195163 NShFF= 0 MinMC= 7 - NShCPU= 195163 NBCPU= 4921 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 256021 NShNF= 256021 NShFF= 0 MinMC= 7 - NShCPU= 256021 NBCPU= 5183 AvBCPU= 49.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 223208 NShNF= 223208 NShFF= 0 MinMC= 7 - NShCPU= 223208 NBCPU= 5496 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 183093 NShNF= 183093 NShFF= 0 MinMC= 7 - NShCPU= 183093 NBCPU= 4776 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 180666 NShNF= 180666 NShFF= 0 MinMC= 7 - NShCPU= 180666 NBCPU= 4348 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 211144 NShNF= 211144 NShFF= 0 MinMC= 7 - NShCPU= 211144 NBCPU= 4725 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 175919 NShNF= 175919 NShFF= 0 MinMC= 7 - NShCPU= 175919 NBCPU= 4034 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 212362 NShNF= 212362 NShFF= 0 MinMC= 7 - NShCPU= 212362 NBCPU= 4483 AvBCPU= 47.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 175801 NShNF= 175801 NShFF= 0 MinMC= 7 - NShCPU= 175801 NBCPU= 3982 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 101067 NShNF= 101067 NShFF= 0 MinMC= 7 - NShCPU= 101067 NBCPU= 3025 AvBCPU= 33.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5783553 LenVP= 33471084 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 3 9746 of 10676 points in 11 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 12194 of 13632 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 8857 of 9658 points in 9 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 12265 of 14314 points in 15 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 6416 of 6862 points in 6 batches and 40 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 8995 of 9524 points in 8 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10589 of 11652 points in 12 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10502 of 11940 points in 12 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 17844 of 19498 points in 18 batches and 111 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 16096 of 17026 points in 12 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 8719 of 9482 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10481 of 10978 points in 9 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10032 of 10676 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10584 of 12234 points in 13 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 19085 of 21282 points in 19 batches and 112 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10782 of 11414 points in 10 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10295 of 11006 points in 10 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9341 of 10072 points in 10 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10384 of 11974 points in 11 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11755 of 13456 points in 13 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.203641975759D-01 Y= 2.359694601582D-01 Z= 5.438832958045D-01 - I= 1 X= 1.890150367369D-04 Y= 1.132956882230D-04 Z= 2.498227446797D-04 - I= 2 X= -1.976530887404D-05 Y= 6.392330301752D-06 Z= -3.446384778094D-05 - I= 3 X= -8.762789241779D-06 Y= 1.676406908979D-05 Z= 1.185956628125D-06 - I= 4 X= 2.901381257692D-05 Y= -6.843265764278D-05 Z= 1.706292412126D-06 - I= 5 X= -1.685366867843D-06 Y= 6.408032272365D-06 Z= 1.337898549397D-05 - I= 6 X= -1.720327844779D-05 Y= 3.749811922749D-06 Z= -1.569323767958D-05 - I= 7 X= 1.116385771183D-05 Y= -3.977117302156D-06 Z= -2.352710798625D-06 - I= 8 X= -5.703953816161D-06 Y= 9.204547228858D-06 Z= 6.307064170041D-06 - I= 9 X= -8.544999237081D-07 Y= -8.367324559222D-06 Z= -7.154138829346D-06 - I= 10 X= -1.029210069650D-04 Y= -1.003277092166D-04 Z= -1.557157244207D-04 - I= 11 X= -7.229650287988D-05 Y= 2.529032973286D-05 Z= -5.702138387664D-05 - Leave Link 703 at Thu May 23 14:39:38 2019, MaxMem= 671088640 cpu: 92.4 elap: 4.6 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.20364198D-01 2.35969460D-01 5.43883296D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000189015 0.000113296 0.000249823 - 2 8 -0.000019765 0.000006392 -0.000034464 - 3 6 -0.000008763 0.000016764 0.000001186 - 4 6 0.000029014 -0.000068433 0.000001706 - 5 1 -0.000001685 0.000006408 0.000013379 - 6 1 -0.000017203 0.000003750 -0.000015693 - 7 1 0.000011164 -0.000003977 -0.000002353 - 8 1 -0.000005704 0.000009205 0.000006307 - 9 1 -0.000000854 -0.000008367 -0.000007154 - 10 1 -0.000102921 -0.000100328 -0.000155716 - 11 1 -0.000072297 0.000025290 -0.000057021 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000249823 RMS 0.000072553 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000217321 0.000204175 0.000148520 - 2 8 -0.000017963 -0.000035915 -0.000002591 - 3 6 -0.000003890 -0.000005989 0.000017556 - 4 6 0.000009500 0.000029896 -0.000067407 - 5 1 0.000000363 0.000009775 0.000011279 - 6 1 -0.000015851 -0.000017386 0.000001664 - 7 1 0.000009630 0.000000304 -0.000007291 - 8 1 -0.000002887 0.000001849 0.000012053 - 9 1 -0.000003217 -0.000003518 -0.000009960 - 10 1 -0.000129136 -0.000114767 -0.000122712 - 11 1 -0.000063869 -0.000068424 0.000018889 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000217321 RMS 0.000072553 - Final forces over variables, Energy=-2.30712236D+02: - 8.31348048D-05 4.75847647D-06-3.51776286D-05-1.82593719D-06 - -8.27436738D-06 5.37796925D-06 6.66949691D-06-1.46663377D-06 - -9.39175396D-06-3.43668556D-05 2.32178241D-04-1.40417391D-04 - -3.67628436D-04 1.17489424D-05-3.18501428D-06 1.81052804D-05 - -7.86992824D-06-2.61765058D-05 5.89539237D-06 2.15576035D-06 - 5.82597810D-06-1.50911237D-05-4.43691688D-06 6.68541082D-06 - 5.30216809D-06-2.75452431D-04 4.56047142D-05 3.19251722D-06 - -5.59901071D-05 8.09345737D-06 8.33769455D-06 7.83564518D-06 - 1.23225600D-05 1.25667972D-05 1.20647478D-05-4.88901144D-06 - -4.64477426D-06-5.14682363D-06 2.21968813D-05 1.98186070D-05 - 2.08361006D-05 - Leave Link 716 at Thu May 23 14:39:38 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000329051 RMS 0.000055293 - Search for a saddle point. - Step number 76 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 73 74 75 76 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00175 -0.00014 0.00084 0.00331 0.00412 - Eigenvalues --- 0.01949 0.02394 0.03729 0.04520 0.04558 - Eigenvalues --- 0.04700 0.09055 0.11526 0.11917 0.12949 - Eigenvalues --- 0.13516 0.16181 0.17398 0.29850 0.33731 - Eigenvalues --- 0.33923 0.34301 0.34905 0.35159 0.36649 - Eigenvalues --- 0.48711 0.52881 - Eigenvectors required to have negative eigenvalues: - A3 R3 D1 A16 A2 - 1 0.66613 0.44064 -0.39744 -0.20942 -0.16871 - D2 D3 D8 D7 D9 - 1 0.11767 -0.10876 -0.10346 -0.10092 -0.10037 - Eigenvalue 2 is -1.41D-04 should be greater than 0.000000 Eigenvector: - D3 D1 A3 R3 A2 - 1 -0.72386 -0.59003 -0.20221 -0.19577 0.08577 - D2 D12 D10 D11 D13 - 1 -0.08565 0.05409 0.05287 0.05286 -0.05174 - RFO step: Lambda0=2.718136993D-05 Lambda=-1.70657444D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.02692895 RMS(Int)= 0.10115200 - Iteration 2 RMS(Cart)= 0.00900126 RMS(Int)= 0.05770076 - Iteration 3 RMS(Cart)= 0.00772461 RMS(Int)= 0.01391845 - Iteration 4 RMS(Cart)= 0.00284113 RMS(Int)= 0.00307989 - Iteration 5 RMS(Cart)= 0.00020034 RMS(Int)= 0.00307690 - Iteration 6 RMS(Cart)= 0.00000083 RMS(Int)= 0.00307690 - ITry= 1 IFail=0 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47332 -0.00003 0.00000 -0.00055 -0.00055 2.47277 - R2 1.83740 0.00000 0.00000 -0.00003 -0.00003 1.83737 - R3 5.07294 0.00004 0.00000 -0.08390 -0.08390 4.98903 - R4 2.87884 -0.00002 0.00000 -0.00016 -0.00016 2.87868 - R5 2.05983 -0.00000 0.00000 -0.00013 -0.00013 2.05971 - R6 2.05937 0.00000 0.00000 0.00007 0.00007 2.05944 - R7 2.05910 0.00001 0.00000 0.00044 0.00044 2.05955 - R8 2.05965 0.00000 0.00000 -0.00008 -0.00008 2.05957 - R9 2.05954 -0.00001 0.00000 0.00003 0.00003 2.05956 - R10 2.05776 0.00001 0.00000 -0.00021 -0.00021 2.05755 - A1 1.84373 0.00007 0.00000 0.00249 0.01484 1.85857 - A2 1.31265 0.00002 0.00000 0.04487 0.05694 1.36959 - A3 3.08397 -0.00033 0.00000 -0.07646 -0.06859 3.01539 - A4 1.94484 -0.00001 0.00000 0.00045 0.00045 1.94528 - A5 1.93773 -0.00000 0.00000 -0.00092 -0.00092 1.93681 - A6 1.93646 0.00001 0.00000 -0.00081 -0.00081 1.93564 - A7 1.88169 0.00000 0.00000 0.00006 0.00006 1.88174 - A8 1.88428 0.00000 0.00000 0.00221 0.00221 1.88649 - A9 1.87614 0.00000 0.00000 -0.00092 -0.00092 1.87522 - A10 1.94219 -0.00001 0.00000 0.00040 0.00040 1.94260 - A11 1.93991 -0.00001 0.00000 -0.00011 -0.00011 1.93980 - A12 1.93305 0.00004 0.00000 -0.00137 -0.00137 1.93167 - A13 1.87911 -0.00000 0.00000 -0.00012 -0.00012 1.87899 - A14 1.88617 -0.00000 0.00000 0.00158 0.00158 1.88775 - A15 1.88097 -0.00002 0.00000 -0.00032 -0.00032 1.88064 - A16 2.17843 0.00001 0.00000 0.00883 0.00883 2.18727 - D1 -1.82256 0.00004 0.00000 -0.48960 -0.49183 -2.31438 - D2 1.74997 0.00001 0.00000 -0.05315 -0.05656 1.69341 - D3 -0.08774 -0.00004 0.00000 -0.55960 -0.55620 -0.64393 - D4 1.05738 -0.00000 0.00000 0.02544 0.02544 1.08283 - D5 -1.03683 0.00001 0.00000 0.02540 0.02540 -1.01143 - D6 -3.12728 0.00002 0.00000 0.02679 0.02679 -3.10049 - D7 -1.04040 0.00000 0.00000 0.02570 0.02570 -1.01470 - D8 -3.13461 0.00002 0.00000 0.02565 0.02565 -3.10896 - D9 1.05813 0.00002 0.00000 0.02704 0.02704 1.08516 - D10 -3.12560 -0.00000 0.00000 0.02799 0.02799 -3.09761 - D11 1.06337 0.00001 0.00000 0.02795 0.02795 1.09132 - D12 -1.02708 0.00001 0.00000 0.02934 0.02933 -0.99774 - D13 -0.40885 0.00002 0.00000 -0.01959 -0.01959 -0.42844 - D14 1.72277 0.00003 0.00000 -0.01891 -0.01891 1.70385 - D15 -2.53428 0.00002 0.00000 -0.01841 -0.01841 -2.55269 - Item Value Threshold Converged? - Maximum Force 0.000329 0.000450 YES - RMS Force 0.000055 0.000300 YES - Maximum Displacement 0.116931 0.001800 NO - RMS Displacement 0.036814 0.001200 NO - Predicted change in Energy=-8.252685D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:39:38 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.466562 -0.428174 -0.495789 - 2 8 0 1.345769 0.857283 -0.283028 - 3 6 0 -1.811388 0.089232 -0.371248 - 4 6 0 -1.551254 -0.409865 1.044301 - 5 1 0 -2.876268 0.091927 -0.603662 - 6 1 0 -1.311449 -0.542153 -1.105477 - 7 1 0 -1.434050 1.103359 -0.501508 - 8 1 0 -1.886319 -1.439439 1.168961 - 9 1 0 -2.076717 0.200055 1.778952 - 10 1 0 2.116997 -0.529523 -1.211346 - 11 1 0 -0.488501 -0.368273 1.277393 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308533 0.000000 - 3 C 3.320870 3.250435 0.000000 - 4 C 3.388131 3.429316 1.523334 0.000000 - 5 H 4.375193 4.302810 1.089951 2.173302 0.000000 - 6 H 2.846411 3.113784 1.089806 2.167153 1.761401 - 7 H 3.280118 2.799228 1.089865 2.166359 1.764490 - 8 H 3.877610 4.222510 2.171334 1.089876 2.543083 - 9 H 4.257224 4.049336 2.169342 1.089875 2.515517 - 10 H 0.972295 1.838423 4.064583 4.307938 5.068350 - 11 H 2.640082 2.702118 2.162721 1.088810 3.074343 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757134 0.000000 - 8 H 2.511706 3.075847 0.000000 - 9 H 3.075133 2.535641 1.759626 0.000000 - 10 H 3.430103 3.972418 4.745561 5.202058 0.000000 - 11 H 2.526965 2.494845 1.764384 1.759827 3.606722 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.98D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.640506 -0.279790 0.520824 - 2 8 0 -1.594416 0.221856 -0.686854 - 3 6 0 1.493124 0.763096 0.173077 - 4 6 0 1.655241 -0.721086 -0.129359 - 5 1 0 2.457038 1.243394 0.340936 - 6 1 0 0.884984 0.915349 1.064515 - 7 1 0 0.998418 1.276198 -0.651422 - 8 1 0 2.109360 -1.248748 0.709198 - 9 1 0 2.290115 -0.877539 -1.001303 - 10 1 0 -2.439986 0.081939 0.939563 - 11 1 0 0.689249 -1.179182 -0.335548 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7393681 2.7588929 2.6604181 - Leave Link 202 at Thu May 23 14:39:38 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.4335357678 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:39:38 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:39:38 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:39:39 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.996869 -0.079048 -0.001926 -0.000688 Ang= -9.07 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652851860866 - Leave Link 401 at Thu May 23 14:39:39 2019, MaxMem= 671088640 cpu: 11.7 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.708325422723 - DIIS: error= 3.43D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.708325422723 IErMin= 1 ErrMin= 3.43D-03 - ErrMax= 3.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-03 BMatP= 9.57D-03 - IDIUse=3 WtCom= 9.66D-01 WtEn= 3.43D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.005 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.98D-04 MaxDP=5.18D-03 OVMax= 2.13D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711870953644 Delta-E= -0.003545530921 Rises=F Damp=F - DIIS: error= 9.99D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711870953644 IErMin= 2 ErrMin= 9.99D-04 - ErrMax= 9.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-04 BMatP= 9.57D-03 - IDIUse=3 WtCom= 9.90D-01 WtEn= 9.99D-03 - Coeff-Com: -0.164D+00 0.116D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.162D+00 0.116D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.73D-05 MaxDP=2.08D-03 DE=-3.55D-03 OVMax= 8.33D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712109586320 Delta-E= -0.000238632676 Rises=F Damp=F - DIIS: error= 7.35D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712109586320 IErMin= 3 ErrMin= 7.35D-04 - ErrMax= 7.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-04 BMatP= 4.82D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.35D-03 - Coeff-Com: -0.101D+00 0.564D+00 0.537D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.101D+00 0.560D+00 0.541D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.18D-05 MaxDP=8.71D-04 DE=-2.39D-04 OVMax= 2.87D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.712155262406 Delta-E= -0.000045676086 Rises=F Damp=F - DIIS: error= 2.59D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712155262406 IErMin= 4 ErrMin= 2.59D-04 - ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-05 BMatP= 2.58D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 - Coeff-Com: 0.935D-02-0.134D+00 0.244D+00 0.880D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.933D-02-0.134D+00 0.244D+00 0.881D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.57D-05 MaxDP=5.84D-04 DE=-4.57D-05 OVMax= 3.60D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.712172803152 Delta-E= -0.000017540746 Rises=F Damp=F - DIIS: error= 1.22D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712172803152 IErMin= 5 ErrMin= 1.22D-04 - ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-06 BMatP= 4.16D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 - Coeff-Com: 0.104D-01-0.721D-01-0.119D-01 0.148D+00 0.926D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.104D-01-0.720D-01-0.119D-01 0.148D+00 0.926D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.06D-06 MaxDP=4.80D-04 DE=-1.75D-05 OVMax= 2.86D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.712188386606 Delta-E= -0.000015583454 Rises=F Damp=F - DIIS: error= 1.03D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712188386606 IErMin= 1 ErrMin= 1.03D-04 - ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-06 BMatP= 3.18D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.06D-06 MaxDP=4.80D-04 DE=-1.56D-05 OVMax= 2.43D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712192341642 Delta-E= -0.000003955036 Rises=F Damp=F - DIIS: error= 9.32D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712192341642 IErMin= 2 ErrMin= 9.32D-05 - ErrMax= 9.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 3.18D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.682D-01 0.107D+01 - Coeff: -0.682D-01 0.107D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.71D-06 MaxDP=3.59D-04 DE=-3.96D-06 OVMax= 2.28D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712195278232 Delta-E= -0.000002936590 Rises=F Damp=F - DIIS: error= 8.37D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712195278232 IErMin= 3 ErrMin= 8.37D-05 - ErrMax= 8.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-07 BMatP= 1.31D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.209D+00 0.146D+00 0.106D+01 - Coeff: -0.209D+00 0.146D+00 0.106D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.02D-06 MaxDP=3.91D-04 DE=-2.94D-06 OVMax= 2.44D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712197959873 Delta-E= -0.000002681641 Rises=F Damp=F - DIIS: error= 7.22D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712197959873 IErMin= 4 ErrMin= 7.22D-05 - ErrMax= 7.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-07 BMatP= 9.92D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.705D-01-0.146D+01 0.207D+00 0.218D+01 - Coeff: 0.705D-01-0.146D+01 0.207D+00 0.218D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.93D-05 MaxDP=1.05D-03 DE=-2.68D-06 OVMax= 6.75D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712203017525 Delta-E= -0.000005057652 Rises=F Damp=F - DIIS: error= 3.92D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712203017525 IErMin= 5 ErrMin= 3.92D-05 - ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-07 BMatP= 7.12D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.154D+00-0.116D+01-0.355D+00 0.163D+01 0.733D+00 - Coeff: 0.154D+00-0.116D+01-0.355D+00 0.163D+01 0.733D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.09D-05 MaxDP=6.21D-04 DE=-5.06D-06 OVMax= 3.82D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712204447645 Delta-E= -0.000001430120 Rises=F Damp=F - DIIS: error= 1.98D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712204447645 IErMin= 6 ErrMin= 1.98D-05 - ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-08 BMatP= 4.14D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.387D-01 0.770D+00-0.129D+00-0.112D+01 0.114D-01 0.150D+01 - Coeff: -0.387D-01 0.770D+00-0.129D+00-0.112D+01 0.114D-01 0.150D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.94D-06 MaxDP=4.07D-04 DE=-1.43D-06 OVMax= 2.44D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712204817543 Delta-E= -0.000000369898 Rises=F Damp=F - DIIS: error= 6.13D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712204817543 IErMin= 7 ErrMin= 6.13D-06 - ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-09 BMatP= 7.42D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.315D-01 0.332D+00 0.352D-01-0.464D+00-0.155D+00 0.285D+00 - Coeff-Com: 0.998D+00 - Coeff: -0.315D-01 0.332D+00 0.352D-01-0.464D+00-0.155D+00 0.285D+00 - Coeff: 0.998D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.54D-06 MaxDP=9.37D-05 DE=-3.70D-07 OVMax= 5.35D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712204839235 Delta-E= -0.000000021693 Rises=F Damp=F - DIIS: error= 1.56D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712204839235 IErMin= 8 ErrMin= 1.56D-06 - ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 9.44D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.115D-02-0.397D-01 0.314D-01 0.611D-01-0.543D-01-0.162D+00 - Coeff-Com: 0.311D+00 0.854D+00 - Coeff: -0.115D-02-0.397D-01 0.314D-01 0.611D-01-0.543D-01-0.162D+00 - Coeff: 0.311D+00 0.854D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.23D-07 MaxDP=1.75D-05 DE=-2.17D-08 OVMax= 1.07D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712204840637 Delta-E= -0.000000001402 Rises=F Damp=F - DIIS: error= 3.93D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712204840637 IErMin= 9 ErrMin= 3.93D-07 - ErrMax= 3.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 1.64D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.264D-02-0.447D-01 0.496D-02 0.638D-01 0.336D-02-0.708D-01 - Coeff-Com: -0.502D-01 0.180D+00 0.911D+00 - Coeff: 0.264D-02-0.447D-01 0.496D-02 0.638D-01 0.336D-02-0.708D-01 - Coeff: -0.502D-01 0.180D+00 0.911D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.79D-08 MaxDP=3.78D-06 DE=-1.40D-09 OVMax= 2.30D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712204840736 Delta-E= -0.000000000099 Rises=F Damp=F - DIIS: error= 1.09D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712204840736 IErMin=10 ErrMin= 1.09D-07 - ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-12 BMatP= 1.27D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.145D-03 0.682D-02-0.327D-02-0.930D-02 0.338D-02 0.183D-01 - Coeff-Com: -0.189D-01-0.757D-01-0.989D-01 0.118D+01 - Coeff: -0.145D-03 0.682D-02-0.327D-02-0.930D-02 0.338D-02 0.183D-01 - Coeff: -0.189D-01-0.757D-01-0.989D-01 0.118D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.62D-08 MaxDP=6.76D-07 DE=-9.92D-11 OVMax= 2.41D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.712204840738 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 5.46D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712204840738 IErMin=11 ErrMin= 5.46D-08 - ErrMax= 5.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 6.16D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.126D-03 0.253D-02-0.669D-03-0.310D-02-0.765D-03 0.508D-02 - Coeff-Com: 0.121D-02-0.124D-01-0.539D-01 0.325D-01 0.103D+01 - Coeff: -0.126D-03 0.253D-02-0.669D-03-0.310D-02-0.765D-03 0.508D-02 - Coeff: 0.121D-02-0.124D-01-0.539D-01 0.325D-01 0.103D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.42D-09 MaxDP=1.80D-07 DE=-1.65D-12 OVMax= 9.13D-07 - - SCF Done: E(UM062X) = -230.712204841 A.U. after 16 cycles - NFock= 16 Conv=0.44D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294959766097D+02 PE=-7.859984360825D+02 EE= 2.033567188642D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 14:40:21 2019, MaxMem= 671088640 cpu: 600.6 elap: 42.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.42D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709176 working-precision words and 3277 shell-pairs - IPart= 0 NShTot= 3277 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - IPart= 0 NShTot= 207 NBatch= 61 AvBLen= 3.4 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 2 NShTot= 194 NBatch= 49 AvBLen= 4.0 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 11 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 4 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 3 NShTot= 190 NBatch= 47 AvBLen= 4.0 - IPart= 14 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 1 NShTot= 202 NBatch= 56 AvBLen= 3.6 - IPart= 6 NShTot= 175 NBatch= 34 AvBLen= 5.1 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 7 NShTot= 171 NBatch= 30 AvBLen= 5.7 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33474965 working-precision words and 3164 shell-pairs - PRISM was handed 33474965 working-precision words and 3164 shell-pairs - PRISM was handed 33474965 working-precision words and 3164 shell-pairs - PRISM was handed 33474965 working-precision words and 3164 shell-pairs - PRISM was handed 33474965 working-precision words and 3164 shell-pairs - PRISM was handed 33474965 working-precision words and 3164 shell-pairs - PRISM was handed 33474965 working-precision words and 3164 shell-pairs - PRISM was handed 33474965 working-precision words and 3164 shell-pairs - PRISM was handed 33474965 working-precision words and 3164 shell-pairs - PRISM was handed 33474965 working-precision words and 3164 shell-pairs - PRISM was handed 33474965 working-precision words and 3164 shell-pairs - PRISM was handed 33474965 working-precision words and 3164 shell-pairs - PRISM was handed 33474965 working-precision words and 3164 shell-pairs - PRISM was handed 33474965 working-precision words and 3164 shell-pairs - PRISM was handed 33474965 working-precision words and 3164 shell-pairs - PRISM was handed 33474965 working-precision words and 3164 shell-pairs - PRISM was handed 33474965 working-precision words and 3164 shell-pairs - PRISM was handed 33474965 working-precision words and 3164 shell-pairs - PRISM was handed 33474965 working-precision words and 3164 shell-pairs - PRISM was handed 33474965 working-precision words and 3164 shell-pairs - IPart= 3 NShTot= 1925 NBatch= 175 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 7 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 8 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 15 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 2 NShTot= 1969 NBatch= 179 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 4 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 11 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 0 NShTot= 2145 NBatch= 195 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 19 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 16 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 1 NShTot= 2068 NBatch= 188 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 12 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -6.922408825492D-01 Y= 1.168520823974D-01 Z= 6.102704967481D-01 - I= 1 X= -7.956011831732D-01 Y= -5.301957890062D+00 Z= 8.061243784305D+00 - I= 2 X= -2.755550769729D+00 Y= 4.053706353804D+00 Z= -1.063476429378D+01 - I= 3 X= 2.581560912584D+00 Y= 2.511991625075D+00 Z= 6.151740726420D-01 - I= 4 X= 2.775071928918D+00 Y= -2.254448659005D+00 Z= -3.714094353556D-01 - I= 5 X= 2.650451879540D+00 Y= 1.546703714316D+00 Z= 4.942643737295D-01 - I= 6 X= -1.201664337237D+00 Y= 8.523696878286D-01 Z= 2.386802090167D+00 - I= 7 X= -9.888927168282D-01 Y= 1.763363201199D+00 Z= -2.021732599546D+00 - I= 8 X= 1.391999005490D+00 Y= -1.696196898373D+00 Z= 2.009141357634D+00 - I= 9 X= 1.831360688226D+00 Y= -7.685081147629D-01 Z= -2.235006929459D+00 - I= 10 X= -3.444923735407D+00 Y= 1.055817648356D+00 Z= 2.369016303006D+00 - I= 11 X= -2.043811672385D+00 Y= -1.762840668374D+00 Z= -6.727287233410D-01 - Leave Link 701 at Thu May 23 14:40:22 2019, MaxMem= 671088640 cpu: 9.1 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:40:22 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731435 working-precision words and 3281 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5384121 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3281 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3281 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3281 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3281 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3281 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33470965 working-precision words and 3281 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3281 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3281 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3281 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3281 shell-pairs - PrismC was handed 33470965 working-precision words and 3281 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3281 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3281 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33470965 working-precision words and 3281 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3281 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3281 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3281 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3281 shell-pairs - PrismC was handed 33470965 working-precision words and 3281 shell-pairs - PrismC was handed 33470965 working-precision words and 3281 shell-pairs - IPart= 7 NShTot= 359331 NShNF= 359331 NShFF= 0 MinMC= 7 - NShCPU= 359331 NBCPU= 7973 AvBCPU= 45.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 184325 NShNF= 184325 NShFF= 0 MinMC= 7 - NShCPU= 184325 NBCPU= 4982 AvBCPU= 37.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 366504 NShNF= 366504 NShFF= 0 MinMC= 7 - NShCPU= 366504 NBCPU= 7907 AvBCPU= 46.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 205300 NShNF= 205300 NShFF= 0 MinMC= 7 - NShCPU= 205300 NBCPU= 4907 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 200003 NShNF= 200003 NShFF= 0 MinMC= 7 - NShCPU= 200003 NBCPU= 4880 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 215378 NShNF= 215378 NShFF= 0 MinMC= 7 - NShCPU= 215378 NBCPU= 4905 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 189058 NShNF= 189058 NShFF= 0 MinMC= 7 - NShCPU= 189058 NBCPU= 5182 AvBCPU= 36.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 168015 NShNF= 168015 NShFF= 0 MinMC= 7 - NShCPU= 168015 NBCPU= 4385 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 203415 NShNF= 203415 NShFF= 0 MinMC= 7 - NShCPU= 203415 NBCPU= 4533 AvBCPU= 44.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 189217 NShNF= 189217 NShFF= 0 MinMC= 7 - NShCPU= 189217 NBCPU= 4409 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 354387 NShNF= 354387 NShFF= 0 MinMC= 7 - NShCPU= 354387 NBCPU= 8122 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 181251 NShNF= 181251 NShFF= 0 MinMC= 7 - NShCPU= 181251 NBCPU= 4488 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 178844 NShNF= 178844 NShFF= 0 MinMC= 7 - NShCPU= 178844 NBCPU= 4101 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 168948 NShNF= 168948 NShFF= 0 MinMC= 7 - NShCPU= 168948 NBCPU= 4341 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 162296 NShNF= 162296 NShFF= 0 MinMC= 7 - NShCPU= 162296 NBCPU= 4197 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 202951 NShNF= 202951 NShFF= 0 MinMC= 7 - NShCPU= 202951 NBCPU= 5109 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 182769 NShNF= 182769 NShFF= 0 MinMC= 7 - NShCPU= 182769 NBCPU= 4103 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 185719 NShNF= 185719 NShFF= 0 MinMC= 7 - NShCPU= 185719 NBCPU= 4693 AvBCPU= 39.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 224227 NShNF= 224227 NShFF= 0 MinMC= 7 - NShCPU= 224227 NBCPU= 4567 AvBCPU= 49.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 208119 NShNF= 208119 NShFF= 0 MinMC= 7 - NShCPU= 208119 NBCPU= 4336 AvBCPU= 48.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5788673 LenVP= 33470966 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 8 9795 of 10732 points in 10 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 11154 of 12966 points in 13 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11094 of 12390 points in 10 batches and 41 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11398 of 12496 points in 10 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10439 of 11140 points in 10 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10816 of 12894 points in 13 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11422 of 13022 points in 13 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10198 of 10838 points in 10 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10702 of 11652 points in 12 batches and 88 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 12387 of 13190 points in 13 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 16326 of 17860 points in 15 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11164 of 12038 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 11075 of 12262 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11441 of 12320 points in 11 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10242 of 11034 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10321 of 11350 points in 12 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10424 of 11062 points in 9 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9543 of 10058 points in 10 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 13222 of 14770 points in 14 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11723 of 12678 points in 11 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -6.922408825492D-01 Y= 1.168520823974D-01 Z= 6.102704967481D-01 - I= 1 X= -1.327594315865D-03 Y= 1.380875412751D-03 Z= -3.213085772593D-04 - I= 2 X= 1.049103087374D-03 Y= -2.379764808715D-04 Z= -1.055608219987D-03 - I= 3 X= 1.503872343567D-04 Y= -3.180661808821D-05 Z= 3.551425113368D-05 - I= 4 X= -4.008695783142D-05 Y= -2.434736502570D-04 Z= 3.014748706165D-04 - I= 5 X= 2.004383530352D-05 Y= -2.848738558092D-05 Z= -1.849563726769D-05 - I= 6 X= 4.806208843666D-05 Y= -6.853047577859D-05 Z= -1.570344549995D-05 - I= 7 X= -3.065401490484D-04 Y= -8.000056299862D-06 Z= -1.143417044029D-04 - I= 8 X= 4.882842291365D-05 Y= 6.199151754505D-05 Z= 1.959440692234D-05 - I= 9 X= 4.571259529751D-05 Y= -1.276491555657D-05 Z= 2.453702862804D-05 - I= 10 X= 4.140161509043D-04 Y= -1.093255108001D-03 Z= 1.353729959715D-03 - I= 11 X= -1.019319918782D-04 Y= 2.814277601706D-04 Z= -2.093929325878D-04 - Leave Link 703 at Thu May 23 14:40:27 2019, MaxMem= 671088640 cpu: 97.4 elap: 4.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-6.92240883D-01 1.16852082D-01 6.10270497D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001327594 0.001380875 -0.000321309 - 2 8 0.001049103 -0.000237976 -0.001055608 - 3 6 0.000150387 -0.000031807 0.000035514 - 4 6 -0.000040087 -0.000243474 0.000301475 - 5 1 0.000020044 -0.000028487 -0.000018496 - 6 1 0.000048062 -0.000068530 -0.000015703 - 7 1 -0.000306540 -0.000008000 -0.000114342 - 8 1 0.000048828 0.000061992 0.000019594 - 9 1 0.000045713 -0.000012765 0.000024537 - 10 1 0.000414016 -0.001093255 0.001353730 - 11 1 -0.000101932 0.000281428 -0.000209393 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001380875 RMS 0.000541569 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000918966 -0.001096882 0.001313360 - 2 8 0.000892725 -0.000686845 -0.001001422 - 3 6 0.000137742 0.000061069 -0.000046765 - 4 6 -0.000089600 0.000377351 -0.000036764 - 5 1 0.000010666 0.000000308 -0.000037967 - 6 1 0.000026919 0.000025487 -0.000076673 - 7 1 -0.000302507 -0.000124076 0.000014134 - 8 1 0.000064667 -0.000009463 0.000048371 - 9 1 0.000041705 0.000031933 -0.000009782 - 10 1 0.000168836 0.001752068 -0.000317729 - 11 1 -0.000032186 -0.000330951 0.000151237 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001752068 RMS 0.000541569 - Final forces over variables, Energy=-2.30712205D+02: - -3.44879585D-05 3.39426332D-06 3.51370201D-05-2.48889902D-05 - -2.99480691D-06 7.46048825D-07 5.13088067D-06 1.10358718D-06 - -7.49569901D-06 1.39906892D-05 6.58590743D-05 1.90588977D-05 - -3.29051464D-04-1.18811906D-05-4.65713245D-06 8.12008284D-06 - 4.05475373D-06 1.02658359D-06 3.91232923D-06-9.77072707D-06 - -7.34006041D-06 4.19012855D-05-2.51700365D-07-3.43294280D-06 - -2.25897985D-05 8.27435199D-06 3.56479234D-05 1.07688262D-05 - -4.15215925D-05-1.18226018D-06 1.06358536D-05 1.61233244D-05 - 4.83081345D-06 1.66489272D-05 2.21363980D-05-2.36810233D-06 - 9.45001140D-06 1.49374822D-05 1.96049448D-05 3.13888463D-05 - 1.75686374D-05 - Leave Link 716 at Thu May 23 14:40:27 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001752901 RMS 0.000400065 - Search for a saddle point. - Step number 77 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 48 76 77 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00182 0.00034 0.00057 0.00218 0.00393 - Eigenvalues --- 0.01595 0.02405 0.03727 0.04520 0.04559 - Eigenvalues --- 0.04700 0.09053 0.11525 0.11917 0.13160 - Eigenvalues --- 0.13669 0.16180 0.17401 0.29850 0.33731 - Eigenvalues --- 0.33922 0.34302 0.34904 0.35159 0.36649 - Eigenvalues --- 0.48744 0.52915 - Eigenvectors required to have negative eigenvalues: - A3 D1 R3 D3 A2 - 1 0.56047 -0.39765 0.31388 -0.30839 -0.29611 - D8 D9 D7 D11 D12 - 1 -0.15902 -0.15881 -0.15615 -0.15591 -0.15571 - RFO step: Lambda0=2.930836718D-05 Lambda=-1.09285338D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.02288472 RMS(Int)= 0.01508511 - Iteration 2 RMS(Cart)= 0.00685143 RMS(Int)= 0.00050160 - Iteration 3 RMS(Cart)= 0.00058224 RMS(Int)= 0.00037218 - Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00037217 - ITry= 1 IFail=0 DXMaxC= 9.32D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47277 -0.00092 0.00000 0.00037 0.00037 2.47314 - R2 1.83737 0.00016 0.00000 0.00005 0.00005 1.83743 - R3 4.98903 0.00011 0.00000 0.03399 0.03399 5.02302 - R4 2.87868 0.00015 0.00000 0.00012 0.00012 2.87880 - R5 2.05971 -0.00000 0.00000 0.00009 0.00009 2.05980 - R6 2.05944 0.00005 0.00000 0.00011 0.00011 2.05954 - R7 2.05955 -0.00022 0.00000 -0.00052 -0.00052 2.05902 - R8 2.05957 -0.00001 0.00000 0.00012 0.00012 2.05969 - R9 2.05956 -0.00001 0.00000 -0.00009 -0.00009 2.05947 - R10 2.05755 0.00012 0.00000 0.00025 0.00025 2.05780 - A1 1.85857 -0.00175 0.00000 -0.01608 -0.01462 1.84394 - A2 1.36959 0.00120 0.00000 -0.02620 -0.02480 1.34479 - A3 3.01539 0.00079 0.00000 0.02780 0.02835 3.04373 - A4 1.94528 -0.00001 0.00000 -0.00062 -0.00062 1.94466 - A5 1.93681 0.00009 0.00000 0.00105 0.00105 1.93786 - A6 1.93564 0.00010 0.00000 0.00087 0.00087 1.93651 - A7 1.88174 -0.00004 0.00000 -0.00032 -0.00032 1.88142 - A8 1.88649 -0.00012 0.00000 -0.00209 -0.00209 1.88440 - A9 1.87522 -0.00002 0.00000 0.00107 0.00107 1.87629 - A10 1.94260 -0.00005 0.00000 -0.00065 -0.00065 1.94195 - A11 1.93980 -0.00008 0.00000 0.00018 0.00018 1.93998 - A12 1.93167 0.00042 0.00000 0.00210 0.00210 1.93377 - A13 1.87899 0.00005 0.00000 0.00011 0.00011 1.87910 - A14 1.88775 -0.00027 0.00000 -0.00209 -0.00209 1.88566 - A15 1.88064 -0.00009 0.00000 0.00027 0.00027 1.88091 - A16 2.18727 0.00015 0.00000 0.00523 0.00523 2.19250 - D1 -2.31438 -0.00001 0.00000 0.25287 0.25231 -2.06208 - D2 1.69341 -0.00010 0.00000 0.01423 0.01354 1.70695 - D3 -0.64393 0.00017 0.00000 0.26623 0.26692 -0.37701 - D4 1.08283 -0.00001 0.00000 -0.01131 -0.01131 1.07152 - D5 -1.01143 0.00002 0.00000 -0.01113 -0.01113 -1.02256 - D6 -3.10049 -0.00010 0.00000 -0.01297 -0.01297 -3.11346 - D7 -1.01470 -0.00001 0.00000 -0.01120 -0.01120 -1.02590 - D8 -3.10896 0.00003 0.00000 -0.01102 -0.01101 -3.11997 - D9 1.08516 -0.00009 0.00000 -0.01286 -0.01286 1.07231 - D10 -3.09761 -0.00010 0.00000 -0.01379 -0.01379 -3.11140 - D11 1.09132 -0.00007 0.00000 -0.01361 -0.01361 1.07771 - D12 -0.99774 -0.00019 0.00000 -0.01545 -0.01545 -1.01319 - D13 -0.42844 0.00007 0.00000 0.04355 0.04355 -0.38489 - D14 1.70385 0.00009 0.00000 0.04269 0.04269 1.74655 - D15 -2.55269 -0.00004 0.00000 0.04188 0.04188 -2.51081 - Item Value Threshold Converged? - Maximum Force 0.001753 0.000450 NO - RMS Force 0.000400 0.000300 NO - Maximum Displacement 0.093230 0.001800 NO - RMS Displacement 0.030140 0.001200 NO - Predicted change in Energy=-4.798544D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:40:27 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.473294 -0.430957 -0.518012 - 2 8 0 1.362080 0.841662 -0.233693 - 3 6 0 -1.814660 0.079748 -0.374208 - 4 6 0 -1.555891 -0.406813 1.046015 - 5 1 0 -2.880461 0.093923 -0.602166 - 6 1 0 -1.326488 -0.566010 -1.103927 - 7 1 0 -1.426857 1.087861 -0.517453 - 8 1 0 -1.914776 -1.426391 1.186132 - 9 1 0 -2.061136 0.224914 1.776337 - 10 1 0 2.129155 -0.483442 -1.233907 - 11 1 0 -0.490879 -0.390066 1.272428 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308727 0.000000 - 3 C 3.330486 3.269853 0.000000 - 4 C 3.409212 3.422119 1.523397 0.000000 - 5 H 4.386087 4.323661 1.089999 2.172953 0.000000 - 6 H 2.863619 3.157095 1.089864 2.167999 1.761279 - 7 H 3.273787 2.814126 1.089588 2.166825 1.762968 - 8 H 3.920971 4.230573 2.170976 1.089940 2.538092 - 9 H 4.264551 4.017338 2.169486 1.089826 2.519073 - 10 H 0.972324 1.828861 4.075529 4.333991 5.082194 - 11 H 2.658068 2.686822 2.164378 1.088942 3.075460 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757644 0.000000 - 8 H 2.516090 3.075992 0.000000 - 9 H 3.075904 2.531493 1.759707 0.000000 - 10 H 3.459072 3.953165 4.806154 5.207866 0.000000 - 11 H 2.525126 2.502797 1.763207 1.760066 3.626984 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.36D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.651647 -0.196601 0.555936 - 2 8 0 -1.594076 0.116474 -0.713488 - 3 6 0 1.501896 0.775665 0.106486 - 4 6 0 1.657762 -0.729956 -0.065412 - 5 1 0 2.469220 1.266224 0.214812 - 6 1 0 0.909127 1.009086 0.990761 - 7 1 0 0.996214 1.215642 -0.752530 - 8 1 0 2.135902 -1.179772 0.804656 - 9 1 0 2.268460 -0.965152 -0.936877 - 10 1 0 -2.458945 0.226817 0.894168 - 11 1 0 0.687860 -1.206082 -0.201018 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7439715 2.7312680 2.6533789 - Leave Link 202 at Thu May 23 14:40:27 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.2807120455 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:40:27 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:40:27 2019, MaxMem= 671088640 cpu: 6.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:40:28 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.998544 0.053930 -0.000091 0.000661 Ang= 6.18 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652843691026 - Leave Link 401 at Thu May 23 14:40:28 2019, MaxMem= 671088640 cpu: 13.8 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.710463484323 - DIIS: error= 2.27D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.710463484323 IErMin= 1 ErrMin= 2.27D-03 - ErrMax= 2.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-03 BMatP= 4.49D-03 - IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.006 Goal= None Shift= 0.000 - Gap= 0.984 Goal= None Shift= 0.000 - GapD= 0.984 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.30D-04 MaxDP=4.15D-03 OVMax= 1.41D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.712110189405 Delta-E= -0.001646705081 Rises=F Damp=F - DIIS: error= 6.96D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712110189405 IErMin= 2 ErrMin= 6.96D-04 - ErrMax= 6.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 4.49D-03 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.96D-03 - Coeff-Com: -0.167D+00 0.117D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.166D+00 0.117D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.38D-05 MaxDP=1.35D-03 DE=-1.65D-03 OVMax= 5.97D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712222851113 Delta-E= -0.000112661709 Rises=F Damp=F - DIIS: error= 3.68D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712222851113 IErMin= 3 ErrMin= 3.68D-04 - ErrMax= 3.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-05 BMatP= 1.99D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.68D-03 - Coeff-Com: -0.872D-01 0.490D+00 0.597D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.869D-01 0.488D+00 0.599D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.29D-05 MaxDP=4.71D-04 DE=-1.13D-04 OVMax= 1.82D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.712235223133 Delta-E= -0.000012372019 Rises=F Damp=F - DIIS: error= 1.93D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712235223133 IErMin= 4 ErrMin= 1.93D-04 - ErrMax= 1.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 7.10D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 - Coeff-Com: 0.158D-01-0.178D+00 0.336D+00 0.827D+00 - Coeff-En: 0.000D+00 0.000D+00 0.305D-01 0.970D+00 - Coeff: 0.158D-01-0.178D+00 0.335D+00 0.827D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.75D-06 MaxDP=3.10D-04 DE=-1.24D-05 OVMax= 1.54D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -230.712243661463 Delta-E= -0.000008438330 Rises=F Damp=F - DIIS: error= 4.94D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712243661463 IErMin= 1 ErrMin= 4.94D-05 - ErrMax= 4.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 1.79D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.75D-06 MaxDP=3.10D-04 DE=-8.44D-06 OVMax= 7.68D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712244633684 Delta-E= -0.000000972221 Rises=F Damp=F - DIIS: error= 3.14D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712244633684 IErMin= 2 ErrMin= 3.14D-05 - ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-07 BMatP= 1.79D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.124D+00 0.876D+00 - Coeff: 0.124D+00 0.876D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.34D-06 MaxDP=1.02D-04 DE=-9.72D-07 OVMax= 5.94D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712244974877 Delta-E= -0.000000341193 Rises=F Damp=F - DIIS: error= 2.62D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712244974877 IErMin= 3 ErrMin= 2.62D-05 - ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-07 BMatP= 4.63D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.127D+00 0.501D+00 0.627D+00 - Coeff: -0.127D+00 0.501D+00 0.627D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.67D-06 MaxDP=9.60D-05 DE=-3.41D-07 OVMax= 4.91D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712245228704 Delta-E= -0.000000253828 Rises=F Damp=F - DIIS: error= 2.16D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712245228704 IErMin= 4 ErrMin= 2.16D-05 - ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 4.00D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.716D-01-0.122D+00 0.158D+00 0.104D+01 - Coeff: -0.716D-01-0.122D+00 0.158D+00 0.104D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.10D-06 MaxDP=1.15D-04 DE=-2.54D-07 OVMax= 7.02D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712245467461 Delta-E= -0.000000238756 Rises=F Damp=F - DIIS: error= 1.98D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712245467461 IErMin= 5 ErrMin= 1.98D-05 - ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-08 BMatP= 1.10D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.398D-01-0.298D+00-0.273D+00 0.366D+00 0.116D+01 - Coeff: 0.398D-01-0.298D+00-0.273D+00 0.366D+00 0.116D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.58D-06 MaxDP=1.48D-04 DE=-2.39D-07 OVMax= 8.93D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712245697506 Delta-E= -0.000000230046 Rises=F Damp=F - DIIS: error= 1.65D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712245697506 IErMin= 6 ErrMin= 1.65D-05 - ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-08 BMatP= 6.48D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.237D-01 0.175D+00 0.671D-02-0.725D+00-0.346D+00 0.187D+01 - Coeff: 0.237D-01 0.175D+00 0.671D-02-0.725D+00-0.346D+00 0.187D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.27D-06 MaxDP=1.84D-04 DE=-2.30D-07 OVMax= 1.15D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712245904447 Delta-E= -0.000000206941 Rises=F Damp=F - DIIS: error= 1.07D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712245904447 IErMin= 7 ErrMin= 1.07D-05 - ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 3.41D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.364D-01 0.319D+00 0.266D+00-0.441D+00-0.114D+01 0.142D+00 - Coeff-Com: 0.189D+01 - Coeff: -0.364D-01 0.319D+00 0.266D+00-0.441D+00-0.114D+01 0.142D+00 - Coeff: 0.189D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.28D-06 MaxDP=2.45D-04 DE=-2.07D-07 OVMax= 1.51D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712246032859 Delta-E= -0.000000128412 Rises=F Damp=F - DIIS: error= 2.39D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712246032859 IErMin= 8 ErrMin= 2.39D-06 - ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 1.53D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.110D-01 0.281D-01 0.437D-01 0.400D-01-0.130D+00-0.290D+00 - Coeff-Com: 0.302D+00 0.102D+01 - Coeff: -0.110D-01 0.281D-01 0.437D-01 0.400D-01-0.130D+00-0.290D+00 - Coeff: 0.302D+00 0.102D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.24D-07 MaxDP=5.29D-05 DE=-1.28D-07 OVMax= 3.24D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712246038714 Delta-E= -0.000000005855 Rises=F Damp=F - DIIS: error= 7.91D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712246038714 IErMin= 9 ErrMin= 7.91D-07 - ErrMax= 7.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-10 BMatP= 1.45D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.354D-02-0.487D-01-0.359D-01 0.827D-01 0.175D+00-0.889D-01 - Coeff-Com: -0.276D+00 0.290D+00 0.899D+00 - Coeff: 0.354D-02-0.487D-01-0.359D-01 0.827D-01 0.175D+00-0.889D-01 - Coeff: -0.276D+00 0.290D+00 0.899D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.71D-07 MaxDP=1.03D-05 DE=-5.86D-09 OVMax= 5.70D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712246038953 Delta-E= -0.000000000239 Rises=F Damp=F - DIIS: error= 1.37D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712246038953 IErMin=10 ErrMin= 1.37D-07 - ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 2.42D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.866D-03-0.444D-02-0.464D-02 0.102D-02 0.201D-01 0.194D-01 - Coeff-Com: -0.447D-01-0.608D-01 0.733D-01 0.100D+01 - Coeff: 0.866D-03-0.444D-02-0.464D-02 0.102D-02 0.201D-01 0.194D-01 - Coeff: -0.447D-01-0.608D-01 0.733D-01 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.91D-08 MaxDP=8.66D-07 DE=-2.39D-10 OVMax= 4.47D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712246038958 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 5.32D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712246038958 IErMin=11 ErrMin= 5.32D-08 - ErrMax= 5.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 1.15D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.225D-03 0.458D-02 0.323D-02-0.950D-02-0.155D-01 0.139D-01 - Coeff-Com: 0.224D-01-0.424D-01-0.866D-01 0.159D+00 0.951D+00 - Coeff: -0.225D-03 0.458D-02 0.323D-02-0.950D-02-0.155D-01 0.139D-01 - Coeff: 0.224D-01-0.424D-01-0.866D-01 0.159D+00 0.951D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.63D-09 MaxDP=1.90D-07 DE=-5.51D-12 OVMax= 4.39D-07 - - SCF Done: E(UM062X) = -230.712246039 A.U. after 15 cycles - NFock= 15 Conv=0.46D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294974848750D+02 PE=-7.856933996140D+02 EE= 2.032029566546D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:41:04 2019, MaxMem= 671088640 cpu: 473.4 elap: 35.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.63D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709330 working-precision words and 3277 shell-pairs - IPart= 0 NShTot= 3277 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461174 working-precision words and 3390 shell-pairs - PRISM was handed 33461174 working-precision words and 3390 shell-pairs - PRISM was handed 33461174 working-precision words and 3390 shell-pairs - PRISM was handed 33461174 working-precision words and 3390 shell-pairs - PRISM was handed 33461174 working-precision words and 3390 shell-pairs - PRISM was handed 33461174 working-precision words and 3390 shell-pairs - PRISM was handed 33461174 working-precision words and 3390 shell-pairs - PRISM was handed 33461174 working-precision words and 3390 shell-pairs - PRISM was handed 33461174 working-precision words and 3390 shell-pairs - PRISM was handed 33461174 working-precision words and 3390 shell-pairs - PRISM was handed 33461174 working-precision words and 3390 shell-pairs - PRISM was handed 33461174 working-precision words and 3390 shell-pairs - PRISM was handed 33461174 working-precision words and 3390 shell-pairs - PRISM was handed 33461174 working-precision words and 3390 shell-pairs - PRISM was handed 33461174 working-precision words and 3390 shell-pairs - PRISM was handed 33461174 working-precision words and 3390 shell-pairs - PRISM was handed 33461174 working-precision words and 3390 shell-pairs - PRISM was handed 33461174 working-precision words and 3390 shell-pairs - PRISM was handed 33461174 working-precision words and 3390 shell-pairs - PRISM was handed 33461174 working-precision words and 3390 shell-pairs - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 7 NShTot= 170 NBatch= 29 AvBLen= 5.9 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 15 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 0 NShTot= 208 NBatch= 62 AvBLen= 3.4 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 4 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 10 NShTot= 164 NBatch= 25 AvBLen= 6.6 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 2 NShTot= 194 NBatch= 49 AvBLen= 4.0 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 1 NShTot= 203 NBatch= 57 AvBLen= 3.6 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 14 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 6 NShTot= 175 NBatch= 34 AvBLen= 5.1 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - PRISM was handed 33475100 working-precision words and 3160 shell-pairs - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 1 NShTot= 2068 NBatch= 188 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 4 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 14 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 0 NShTot= 2134 NBatch= 194 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 15 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 8 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -6.997176299318D-01 Y= 2.091436941876D-01 Z= 5.736752648579D-01 - I= 1 X= -7.982486311572D-01 Y= -4.051255616751D+00 Z= 8.829929595521D+00 - I= 2 X= -2.662851795993D+00 Y= 2.416195257343D+00 Z= -1.110230920211D+01 - I= 3 X= 2.552557563872D+00 Y= 2.552284292777D+00 Z= 3.924677470338D-01 - I= 4 X= 2.759008263775D+00 Y= -2.270529373617D+00 Z= -1.828906481682D-01 - I= 5 X= 2.654469995015D+00 Y= 1.576254175639D+00 Z= 3.159656621926D-01 - I= 6 X= -1.171483919637D+00 Y= 1.064219869297D+00 Z= 2.322222690970D+00 - I= 7 X= -1.002739455050D+00 Y= 1.586752873978D+00 Z= -2.150796240536D+00 - I= 8 X= 1.442727432000D+00 Y= -1.508278023558D+00 Z= 2.116033882278D+00 - I= 9 X= 1.774684952186D+00 Y= -9.694848600445D-01 Z= -2.201592741338D+00 - I= 10 X= -3.494822075723D+00 Y= 1.430036775965D+00 Z= 2.083015147965D+00 - I= 11 X= -2.053302329289D+00 Y= -1.826195371030D+00 Z= -4.220458938053D-01 - Leave Link 701 at Thu May 23 14:41:04 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:41:04 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731644 working-precision words and 3280 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5380840 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471082 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471082 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471082 working-precision words and 3280 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471082 working-precision words and 3280 shell-pairs - PrismC was handed 33471082 working-precision words and 3280 shell-pairs - PrismC was handed 33471082 working-precision words and 3280 shell-pairs - PrismC was handed 33471082 working-precision words and 3280 shell-pairs - PrismC was handed 33471082 working-precision words and 3280 shell-pairs - PrismC was handed 33471082 working-precision words and 3280 shell-pairs - PrismC was handed 33471082 working-precision words and 3280 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471082 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471082 working-precision words and 3280 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471082 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471082 working-precision words and 3280 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471082 working-precision words and 3280 shell-pairs - PrismC was handed 33471082 working-precision words and 3280 shell-pairs - PrismC was handed 33471082 working-precision words and 3280 shell-pairs - PrismC was handed 33471082 working-precision words and 3280 shell-pairs - PrismC was handed 33471082 working-precision words and 3280 shell-pairs - PrismC was handed 33471082 working-precision words and 3280 shell-pairs - IPart= 9 NShTot= 192280 NShNF= 192280 NShFF= 0 MinMC= 7 - NShCPU= 192280 NBCPU= 4804 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 202000 NShNF= 202000 NShFF= 0 MinMC= 7 - NShCPU= 202000 NBCPU= 4978 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 211881 NShNF= 211881 NShFF= 0 MinMC= 7 - NShCPU= 211881 NBCPU= 4942 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 366756 NShNF= 366756 NShFF= 0 MinMC= 7 - NShCPU= 366756 NBCPU= 7989 AvBCPU= 45.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 188736 NShNF= 188736 NShFF= 0 MinMC= 7 - NShCPU= 188736 NBCPU= 4442 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 354248 NShNF= 354248 NShFF= 0 MinMC= 7 - NShCPU= 354248 NBCPU= 7777 AvBCPU= 45.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 184464 NShNF= 184464 NShFF= 0 MinMC= 7 - NShCPU= 184464 NBCPU= 4220 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 162117 NShNF= 162117 NShFF= 0 MinMC= 7 - NShCPU= 162117 NBCPU= 3988 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 354443 NShNF= 354443 NShFF= 0 MinMC= 7 - NShCPU= 354443 NBCPU= 7881 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 165065 NShNF= 165065 NShFF= 0 MinMC= 7 - NShCPU= 165065 NBCPU= 4361 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 216208 NShNF= 216208 NShFF= 0 MinMC= 7 - NShCPU= 216208 NBCPU= 5133 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 256287 NShNF= 256287 NShFF= 0 MinMC= 7 - NShCPU= 256287 NBCPU= 5270 AvBCPU= 48.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 163905 NShNF= 163905 NShFF= 0 MinMC= 7 - NShCPU= 163905 NBCPU= 3866 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 180168 NShNF= 180168 NShFF= 0 MinMC= 7 - NShCPU= 180168 NBCPU= 4608 AvBCPU= 39.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 209317 NShNF= 209317 NShFF= 0 MinMC= 7 - NShCPU= 209317 NBCPU= 4687 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 193763 NShNF= 193763 NShFF= 0 MinMC= 7 - NShCPU= 193763 NBCPU= 4686 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 176097 NShNF= 176097 NShFF= 0 MinMC= 7 - NShCPU= 176097 NBCPU= 4538 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 157735 NShNF= 157735 NShFF= 0 MinMC= 7 - NShCPU= 157735 NBCPU= 3954 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 192422 NShNF= 192422 NShFF= 0 MinMC= 7 - NShCPU= 192422 NBCPU= 4415 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 187678 NShNF= 187678 NShFF= 0 MinMC= 7 - NShCPU= 187678 NBCPU= 5101 AvBCPU= 36.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5786625 LenVP= 33471083 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 7 8752 of 9600 points in 8 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9848 of 11336 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10390 of 11526 points in 10 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 9884 of 11182 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 9002 of 10100 points in 11 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 9985 of 10732 points in 10 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9729 of 10444 points in 10 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 16740 of 17904 points in 16 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 8106 of 8892 points in 9 batches and 38 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 16604 of 18626 points in 18 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 18879 of 21156 points in 21 batches and 142 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10281 of 11960 points in 11 batches and 43 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10595 of 11384 points in 11 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10729 of 11652 points in 10 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11758 of 12994 points in 12 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9808 of 10486 points in 9 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 9374 of 10100 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 12088 of 13528 points in 11 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 12042 of 12994 points in 12 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10333 of 10760 points in 8 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -6.997176299318D-01 Y= 2.091436941876D-01 Z= 5.736752648579D-01 - I= 1 X= 2.622717324241D-04 Y= 3.754728290684D-05 Z= 8.461505140112D-05 - I= 2 X= -9.666681674592D-05 Y= 3.344004516670D-05 Z= 6.748067286644D-05 - I= 3 X= 2.187236460527D-05 Y= 2.400658487112D-05 Z= -2.563270346290D-05 - I= 4 X= 2.938583462120D-05 Y= -3.114084958789D-05 Z= -2.714882368110D-06 - I= 5 X= 7.059284119038D-06 Y= 2.331721601578D-06 Z= -4.966772219012D-05 - I= 6 X= 3.281070419781D-05 Y= 2.998790982645D-06 Z= 2.876760847137D-05 - I= 7 X= -2.226981518438D-05 Y= -5.494445340259D-06 Z= 4.423308688750D-05 - I= 8 X= -5.135249682087D-05 Y= 5.442734668071D-06 Z= 2.976838507784D-05 - I= 9 X= 3.982852949069D-05 Y= -1.705562231180D-05 Z= 2.834368144722D-05 - I= 10 X= -1.245311171267D-04 Y= -7.184333025290D-05 Z= -1.463189427371D-04 - I= 11 X= -9.840820358820D-05 Y= 1.976708736451D-05 Z= -5.887423534762D-05 - Leave Link 703 at Thu May 23 14:41:09 2019, MaxMem= 671088640 cpu: 94.1 elap: 4.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-6.99717630D-01 2.09143694D-01 5.73675265D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000262272 0.000037547 0.000084615 - 2 8 -0.000096667 0.000033440 0.000067481 - 3 6 0.000021872 0.000024007 -0.000025633 - 4 6 0.000029386 -0.000031141 -0.000002715 - 5 1 0.000007059 0.000002332 -0.000049668 - 6 1 0.000032811 0.000002999 0.000028768 - 7 1 -0.000022270 -0.000005494 0.000044233 - 8 1 -0.000051352 0.000005443 0.000029768 - 9 1 0.000039829 -0.000017056 0.000028344 - 10 1 -0.000124531 -0.000071843 -0.000146319 - 11 1 -0.000098408 0.000019767 -0.000058874 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000262272 RMS 0.000070645 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000264532 0.000085864 0.000002481 - 2 8 -0.000082572 0.000037867 0.000082245 - 3 6 0.000026944 -0.000031089 0.000004387 - 4 6 0.000019858 0.000013317 -0.000035623 - 5 1 0.000006312 -0.000045204 -0.000020951 - 6 1 0.000033044 0.000027888 0.000006594 - 7 1 -0.000021930 0.000040157 0.000019726 - 8 1 -0.000047316 0.000019752 0.000030397 - 9 1 0.000034397 0.000036527 -0.000012775 - 10 1 -0.000142511 -0.000114236 -0.000093377 - 11 1 -0.000090757 -0.000070843 0.000016895 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000264532 RMS 0.000070645 - Final forces over variables, Energy=-2.30712246D+02: - -9.22835628D-04 1.64303270D-04 1.12275242D-04 1.46398914D-04 - -2.30086756D-06 4.93905338D-05-2.22046820D-04-7.96695350D-06 - -6.73148140D-06 1.23760506D-04-1.75290112D-03 1.20001997D-03 - 7.87034322D-04-1.07012908D-05 8.76935273D-05 9.87696841D-05 - -4.36590509D-05-1.18667014D-04-2.25842967D-05-5.45385091D-05 - -7.95663026D-05 4.22730242D-04 4.66101040D-05-2.66505872D-04 - -8.53895871D-05 1.52480416D-04-9.93437563D-06-1.00483892D-04 - 1.74625160D-04-9.07429933D-06 2.21202277D-05-9.76535814D-05 - -5.97272200D-06 2.52218051D-05-9.45520040D-05-9.95906371D-05 - -6.83961100D-05-1.88169919D-04 6.68298358D-05 8.96615075D-05 - -3.81614704D-05 - Leave Link 716 at Thu May 23 14:41:09 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000268563 RMS 0.000067545 - Search for a saddle point. - Step number 78 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 73 74 75 76 77 - 78 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00213 0.00031 0.00066 0.00208 0.00364 - Eigenvalues --- 0.01604 0.02423 0.03728 0.04520 0.04559 - Eigenvalues --- 0.04701 0.09056 0.11527 0.11917 0.13054 - Eigenvalues --- 0.13576 0.16181 0.17402 0.29850 0.33731 - Eigenvalues --- 0.33922 0.34302 0.34904 0.35159 0.36649 - Eigenvalues --- 0.48726 0.52895 - Eigenvectors required to have negative eigenvalues: - A3 D1 D3 R3 A2 - 1 0.58310 -0.48423 -0.30946 0.27888 -0.22075 - D8 D9 D7 D5 D6 - 1 -0.14391 -0.14362 -0.14107 -0.14021 -0.13991 - RFO step: Lambda0=3.502731368D-06 Lambda=-8.36900901D-06. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.02217896 RMS(Int)= 0.00032769 - Iteration 2 RMS(Cart)= 0.00045475 RMS(Int)= 0.00003662 - Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00003662 - ITry= 1 IFail=0 DXMaxC= 4.88D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47314 0.00006 0.00000 -0.00004 -0.00004 2.47310 - R2 1.83743 -0.00002 0.00000 -0.00003 -0.00003 1.83740 - R3 5.02302 0.00004 0.00000 0.00889 0.00889 5.03191 - R4 2.87880 -0.00002 0.00000 -0.00003 -0.00003 2.87877 - R5 2.05980 -0.00000 0.00000 0.00001 0.00001 2.05981 - R6 2.05954 -0.00001 0.00000 -0.00007 -0.00007 2.05947 - R7 2.05902 0.00003 0.00000 0.00005 0.00005 2.05907 - R8 2.05969 0.00000 0.00000 -0.00001 -0.00001 2.05968 - R9 2.05947 -0.00000 0.00000 -0.00001 -0.00001 2.05947 - R10 2.05780 -0.00005 0.00000 0.00005 0.00005 2.05785 - A1 1.84394 0.00019 0.00000 0.00067 0.00051 1.84445 - A2 1.34479 -0.00006 0.00000 -0.00329 -0.00345 1.34134 - A3 3.04373 -0.00027 0.00000 0.01135 0.01127 3.05500 - A4 1.94466 0.00001 0.00000 -0.00014 -0.00014 1.94452 - A5 1.93786 -0.00000 0.00000 0.00022 0.00022 1.93808 - A6 1.93651 -0.00002 0.00000 -0.00028 -0.00028 1.93623 - A7 1.88142 -0.00000 0.00000 0.00000 0.00000 1.88142 - A8 1.88440 0.00001 0.00000 -0.00007 -0.00007 1.88433 - A9 1.87629 0.00001 0.00000 0.00029 0.00029 1.87657 - A10 1.94195 0.00003 0.00000 0.00025 0.00025 1.94220 - A11 1.93998 0.00002 0.00000 -0.00039 -0.00039 1.93960 - A12 1.93377 -0.00010 0.00000 0.00043 0.00043 1.93420 - A13 1.87910 -0.00001 0.00000 0.00008 0.00008 1.87918 - A14 1.88566 0.00003 0.00000 -0.00005 -0.00005 1.88562 - A15 1.88091 0.00004 0.00000 -0.00035 -0.00035 1.88056 - A16 2.19250 -0.00019 0.00000 -0.01248 -0.01248 2.18002 - D1 -2.06208 0.00003 0.00000 -0.03455 -0.03455 -2.09662 - D2 1.70695 0.00002 0.00000 0.00152 0.00154 1.70849 - D3 -0.37701 -0.00002 0.00000 -0.03027 -0.03028 -0.40729 - D4 1.07152 -0.00002 0.00000 -0.00609 -0.00609 1.06543 - D5 -1.02256 -0.00004 0.00000 -0.00610 -0.00610 -1.02866 - D6 -3.11346 -0.00003 0.00000 -0.00569 -0.00569 -3.11915 - D7 -1.02590 -0.00002 0.00000 -0.00614 -0.00614 -1.03204 - D8 -3.11997 -0.00004 0.00000 -0.00615 -0.00615 -3.12612 - D9 1.07231 -0.00003 0.00000 -0.00574 -0.00574 1.06657 - D10 -3.11140 -0.00002 0.00000 -0.00646 -0.00646 -3.11786 - D11 1.07771 -0.00003 0.00000 -0.00647 -0.00647 1.07124 - D12 -1.01319 -0.00003 0.00000 -0.00606 -0.00606 -1.01925 - D13 -0.38489 0.00003 0.00000 0.03825 0.03825 -0.34664 - D14 1.74655 0.00002 0.00000 0.03880 0.03880 1.78535 - D15 -2.51081 0.00004 0.00000 0.03869 0.03869 -2.47212 - Item Value Threshold Converged? - Maximum Force 0.000269 0.000450 YES - RMS Force 0.000068 0.000300 YES - Maximum Displacement 0.048782 0.001800 NO - RMS Displacement 0.022223 0.001200 NO - Predicted change in Energy=-2.435544D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:41:09 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.456332 -0.421470 -0.534244 - 2 8 0 1.360911 0.842291 -0.207878 - 3 6 0 -1.803691 0.071806 -0.375854 - 4 6 0 -1.558222 -0.407638 1.049124 - 5 1 0 -2.868182 0.099186 -0.608694 - 6 1 0 -1.321422 -0.586029 -1.098620 - 7 1 0 -1.401315 1.073442 -0.524427 - 8 1 0 -1.937455 -1.418692 1.197152 - 9 1 0 -2.052885 0.240385 1.772372 - 10 1 0 2.113076 -0.459092 -1.250244 - 11 1 0 -0.493766 -0.409761 1.278860 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308706 0.000000 - 3 C 3.300933 3.261376 0.000000 - 4 C 3.405111 3.415219 1.523379 0.000000 - 5 H 4.356380 4.312551 1.090003 2.172838 0.000000 - 6 H 2.839281 3.166770 1.089826 2.168111 1.761254 - 7 H 3.225058 2.789897 1.089613 2.166628 1.762945 - 8 H 3.938270 4.238559 2.171134 1.089936 2.535998 - 9 H 4.251251 3.992204 2.169192 1.089822 2.520739 - 10 H 0.972309 1.829174 4.048145 4.332225 5.053336 - 11 H 2.662773 2.686606 2.164691 1.088968 3.075669 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757818 0.000000 - 8 H 2.518610 3.076038 0.000000 - 9 H 3.075808 2.528599 1.759755 0.000000 - 10 H 3.440186 3.902104 4.828808 5.194296 0.000000 - 11 H 2.523588 2.505070 1.763195 1.759857 3.632413 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 9.86D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.640497 -0.139770 0.572977 - 2 8 0 -1.592091 0.039430 -0.722498 - 3 6 0 1.486398 0.783093 0.056247 - 4 6 0 1.660600 -0.728394 -0.019529 - 5 1 0 2.448423 1.292040 0.116136 - 6 1 0 0.904465 1.066480 0.933041 - 7 1 0 0.961386 1.159026 -0.821417 - 8 1 0 2.164152 -1.113482 0.867096 - 9 1 0 2.255559 -1.012283 -0.887368 - 10 1 0 -2.450567 0.308399 0.870157 - 11 1 0 0.695293 -1.225654 -0.101784 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7530899 2.7452717 2.6762447 - Leave Link 202 at Thu May 23 14:41:09 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.4523559938 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:41:09 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:41:09 2019, MaxMem= 671088640 cpu: 5.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:41:09 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999272 0.038096 -0.000862 -0.001783 Ang= 4.37 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652839399756 - Leave Link 401 at Thu May 23 14:41:10 2019, MaxMem= 671088640 cpu: 13.2 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.711467354259 - DIIS: error= 1.65D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711467354259 IErMin= 1 ErrMin= 1.65D-03 - ErrMax= 1.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-03 BMatP= 1.82D-03 - IDIUse=3 WtCom= 9.84D-01 WtEn= 1.65D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.006 Goal= None Shift= 0.000 - Gap= 0.984 Goal= None Shift= 0.000 - GapD= 0.984 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=8.69D-05 MaxDP=3.04D-03 OVMax= 1.08D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.712188470730 Delta-E= -0.000721116472 Rises=F Damp=F - DIIS: error= 5.00D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712188470730 IErMin= 2 ErrMin= 5.00D-04 - ErrMax= 5.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-05 BMatP= 1.82D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.00D-03 - Coeff-Com: -0.183D+00 0.118D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.182D+00 0.118D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.95D-05 MaxDP=1.06D-03 DE=-7.21D-04 OVMax= 4.74D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712246323566 Delta-E= -0.000057852836 Rises=F Damp=F - DIIS: error= 1.32D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712246323566 IErMin= 3 ErrMin= 1.32D-04 - ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-06 BMatP= 8.35D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 - Coeff-Com: -0.134D-01-0.275D-01 0.104D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.134D-01-0.275D-01 0.104D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.58D-06 MaxDP=2.67D-04 DE=-5.79D-05 OVMax= 1.73D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -230.712243857610 Delta-E= 0.000002465957 Rises=F Damp=F - DIIS: error= 1.32D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712243857610 IErMin= 1 ErrMin= 1.32D-04 - ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-06 BMatP= 9.48D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.58D-06 MaxDP=2.67D-04 DE= 2.47D-06 OVMax= 1.17D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.712243206776 Delta-E= 0.000000650834 Rises=F Damp=F - DIIS: error= 1.92D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.712243857610 IErMin= 1 ErrMin= 1.32D-04 - ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 9.48D-06 - IDIUse=3 WtCom= 4.19D-01 WtEn= 5.81D-01 - Coeff-Com: 0.597D+00 0.403D+00 - Coeff-En: 0.572D+00 0.428D+00 - Coeff: 0.583D+00 0.417D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.42D-06 MaxDP=1.87D-04 DE= 6.51D-07 OVMax= 6.89D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712246372077 Delta-E= -0.000003165301 Rises=F Damp=F - DIIS: error= 2.65D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712246372077 IErMin= 3 ErrMin= 2.65D-05 - ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-07 BMatP= 9.48D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.164D+00 0.340D-03 0.116D+01 - Coeff: -0.164D+00 0.340D-03 0.116D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.53D-06 MaxDP=1.06D-04 DE=-3.17D-06 OVMax= 6.74D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712246745157 Delta-E= -0.000000373080 Rises=F Damp=F - DIIS: error= 1.87D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712246745157 IErMin= 4 ErrMin= 1.87D-05 - ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-08 BMatP= 3.58D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.189D-01-0.524D-01-0.361D+00 0.143D+01 - Coeff: -0.189D-01-0.524D-01-0.361D+00 0.143D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.26D-06 MaxDP=1.18D-04 DE=-3.73D-07 OVMax= 7.38D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712246965610 Delta-E= -0.000000220453 Rises=F Damp=F - DIIS: error= 1.63D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712246965610 IErMin= 5 ErrMin= 1.63D-05 - ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-08 BMatP= 7.72D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.374D-01-0.601D-02-0.312D+00 0.947D-01 0.119D+01 - Coeff: 0.374D-01-0.601D-02-0.312D+00 0.947D-01 0.119D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.82D-06 MaxDP=1.02D-04 DE=-2.20D-07 OVMax= 6.29D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712247099178 Delta-E= -0.000000133568 Rises=F Damp=F - DIIS: error= 1.38D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712247099178 IErMin= 6 ErrMin= 1.38D-05 - ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 3.88D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.172D-01 0.404D-01 0.487D+00-0.110D+01-0.630D+00 0.222D+01 - Coeff: -0.172D-01 0.404D-01 0.487D+00-0.110D+01-0.630D+00 0.222D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.02D-06 MaxDP=1.71D-04 DE=-1.34D-07 OVMax= 1.06D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712247257810 Delta-E= -0.000000158632 Rises=F Damp=F - DIIS: error= 8.46D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712247257810 IErMin= 7 ErrMin= 8.46D-06 - ErrMax= 8.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 2.43D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.355D-01 0.234D-01 0.461D+00-0.571D+00-0.110D+01 0.852D+00 - Coeff-Com: 0.137D+01 - Coeff: -0.355D-01 0.234D-01 0.461D+00-0.571D+00-0.110D+01 0.852D+00 - Coeff: 0.137D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.97D-06 MaxDP=1.70D-04 DE=-1.59D-07 OVMax= 1.04D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712247335120 Delta-E= -0.000000077310 Rises=F Damp=F - DIIS: error= 2.88D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712247335120 IErMin= 8 ErrMin= 2.88D-06 - ErrMax= 2.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 1.07D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.477D-02-0.126D-01-0.152D+00 0.337D+00 0.221D+00-0.747D+00 - Coeff-Com: 0.165D-01 0.133D+01 - Coeff: 0.477D-02-0.126D-01-0.152D+00 0.337D+00 0.221D+00-0.747D+00 - Coeff: 0.165D-01 0.133D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.26D-06 MaxDP=7.24D-05 DE=-7.73D-08 OVMax= 4.42D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712247343737 Delta-E= -0.000000008616 Rises=F Damp=F - DIIS: error= 3.57D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712247343737 IErMin= 9 ErrMin= 3.57D-07 - ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-11 BMatP= 1.42D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.293D-02-0.376D-02-0.577D-01 0.973D-01 0.117D+00-0.193D+00 - Coeff-Com: -0.878D-01 0.259D+00 0.867D+00 - Coeff: 0.293D-02-0.376D-02-0.577D-01 0.973D-01 0.117D+00-0.193D+00 - Coeff: -0.878D-01 0.259D+00 0.867D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.27D-08 MaxDP=4.22D-06 DE=-8.62D-09 OVMax= 2.37D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712247343795 Delta-E= -0.000000000059 Rises=F Damp=F - DIIS: error= 1.50D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712247343795 IErMin=10 ErrMin= 1.50D-07 - ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 8.08D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.215D-03 0.746D-03 0.448D-02-0.181D-01 0.255D-02 0.475D-01 - Coeff-Com: -0.258D-01-0.116D+00 0.231D+00 0.873D+00 - Coeff: 0.215D-03 0.746D-03 0.448D-02-0.181D-01 0.255D-02 0.475D-01 - Coeff: -0.258D-01-0.116D+00 0.231D+00 0.873D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.49D-08 MaxDP=6.21D-07 DE=-5.86D-11 OVMax= 3.11D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712247343805 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 4.02D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712247343805 IErMin=11 ErrMin= 4.02D-08 - ErrMax= 4.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-12 BMatP= 1.42D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.331D-03 0.602D-03 0.751D-02-0.142D-01-0.133D-01 0.310D-01 - Coeff-Com: 0.561D-02-0.539D-01-0.482D-01 0.185D+00 0.900D+00 - Coeff: -0.331D-03 0.602D-03 0.751D-02-0.142D-01-0.133D-01 0.310D-01 - Coeff: 0.561D-02-0.539D-01-0.482D-01 0.185D+00 0.900D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.54D-09 MaxDP=1.75D-07 DE=-9.44D-12 OVMax= 6.53D-07 - - SCF Done: E(UM062X) = -230.712247344 A.U. after 14 cycles - NFock= 14 Conv=0.45D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294976799313D+02 PE=-7.860372014839D+02 EE= 2.033749182150D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 14:41:46 2019, MaxMem= 671088640 cpu: 504.8 elap: 35.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.54D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709176 working-precision words and 3277 shell-pairs - IPart= 0 NShTot= 3277 NBatch= 60 AvBLen= 54.6 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - PRISM was handed 33461124 working-precision words and 3390 shell-pairs - IPart= 0 NShTot= 206 NBatch= 60 AvBLen= 3.4 - IPart= 4 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 2 NShTot= 194 NBatch= 49 AvBLen= 4.0 - IPart= 1 NShTot= 204 NBatch= 58 AvBLen= 3.5 - IPart= 13 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 14 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 5 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 6 NShTot= 175 NBatch= 34 AvBLen= 5.1 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 3 NShTot= 191 NBatch= 48 AvBLen= 4.0 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 7 NShTot= 170 NBatch= 29 AvBLen= 5.9 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33474964 working-precision words and 3165 shell-pairs - PRISM was handed 33474964 working-precision words and 3165 shell-pairs - PRISM was handed 33474964 working-precision words and 3165 shell-pairs - PRISM was handed 33474964 working-precision words and 3165 shell-pairs - PRISM was handed 33474964 working-precision words and 3165 shell-pairs - PRISM was handed 33474964 working-precision words and 3165 shell-pairs - PRISM was handed 33474964 working-precision words and 3165 shell-pairs - PRISM was handed 33474964 working-precision words and 3165 shell-pairs - PRISM was handed 33474964 working-precision words and 3165 shell-pairs - PRISM was handed 33474964 working-precision words and 3165 shell-pairs - PRISM was handed 33474964 working-precision words and 3165 shell-pairs - PRISM was handed 33474964 working-precision words and 3165 shell-pairs - PRISM was handed 33474964 working-precision words and 3165 shell-pairs - PRISM was handed 33474964 working-precision words and 3165 shell-pairs - PRISM was handed 33474964 working-precision words and 3165 shell-pairs - PRISM was handed 33474964 working-precision words and 3165 shell-pairs - PRISM was handed 33474964 working-precision words and 3165 shell-pairs - PRISM was handed 33474964 working-precision words and 3165 shell-pairs - PRISM was handed 33474964 working-precision words and 3165 shell-pairs - PRISM was handed 33474964 working-precision words and 3165 shell-pairs - IPart= 5 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 4 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 7 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 12 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 11 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 9 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 0 NShTot= 2134 NBatch= 194 AvBLen= 11.0 - IPart= 1 NShTot= 2090 NBatch= 190 AvBLen= 11.0 - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -6.996683019649D-01 Y= 2.616005036180D-01 Z= 5.525032508231D-01 - I= 1 X= -7.436360265324D-01 Y= -3.099879122166D+00 Z= 9.191113063990D+00 - I= 2 X= -2.747980462277D+00 Y= 1.244670488260D+00 Z= -1.130448864436D+01 - I= 3 X= 2.557300605980D+00 Y= 2.586491518995D+00 Z= 2.220959636390D-01 - I= 4 X= 2.784778812242D+00 Y= -2.263924130741D+00 Z= -3.589110645619D-02 - I= 5 X= 2.642597757479D+00 Y= 1.626412697469D+00 Z= 1.759894852169D-01 - I= 6 X= -1.154527825334D+00 Y= 1.194869681744D+00 Z= 2.270712336920D+00 - I= 7 X= -1.046967960693D+00 Y= 1.430859742520D+00 Z= -2.233252923357D+00 - I= 8 X= 1.508757669128D+00 Y= -1.349331026734D+00 Z= 2.179598311667D+00 - I= 9 X= 1.740874798701D+00 Y= -1.091366045663D+00 Z= -2.170989223332D+00 - I= 10 X= -3.504108080905D+00 Y= 1.606662587789D+00 Z= 1.945575275615D+00 - I= 11 X= -2.037089287788D+00 Y= -1.885466391474D+00 Z= -2.404625395454D-01 - Leave Link 701 at Thu May 23 14:41:46 2019, MaxMem= 671088640 cpu: 6.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:41:46 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731588 working-precision words and 3280 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5380840 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471049 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471049 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471049 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471049 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471049 working-precision words and 3280 shell-pairs - PrismC was handed 33471049 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471049 working-precision words and 3280 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471049 working-precision words and 3280 shell-pairs - PrismC was handed 33471049 working-precision words and 3280 shell-pairs - PrismC was handed 33471049 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471049 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471049 working-precision words and 3280 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471049 working-precision words and 3280 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471049 working-precision words and 3280 shell-pairs - PrismC was handed 33471049 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471049 working-precision words and 3280 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471049 working-precision words and 3280 shell-pairs - PrismC was handed 33471049 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471049 working-precision words and 3280 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471049 working-precision words and 3280 shell-pairs - IPart= 12 NShTot= 361904 NShNF= 361904 NShFF= 0 MinMC= 7 - NShCPU= 361904 NBCPU= 8280 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 167193 NShNF= 167193 NShFF= 0 MinMC= 7 - NShCPU= 167193 NBCPU= 4513 AvBCPU= 37.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 353612 NShNF= 353612 NShFF= 0 MinMC= 7 - NShCPU= 353612 NBCPU= 8084 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 200155 NShNF= 200155 NShFF= 0 MinMC= 7 - NShCPU= 200155 NBCPU= 5016 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 172344 NShNF= 172344 NShFF= 0 MinMC= 7 - NShCPU= 172344 NBCPU= 4691 AvBCPU= 36.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 219933 NShNF= 219933 NShFF= 0 MinMC= 7 - NShCPU= 219933 NBCPU= 4890 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 224072 NShNF= 224072 NShFF= 0 MinMC= 7 - NShCPU= 224072 NBCPU= 5020 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 190204 NShNF= 190204 NShFF= 0 MinMC= 7 - NShCPU= 190204 NBCPU= 4497 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 199446 NShNF= 199446 NShFF= 0 MinMC= 7 - NShCPU= 199446 NBCPU= 4466 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 364731 NShNF= 364731 NShFF= 0 MinMC= 7 - NShCPU= 364731 NBCPU= 8209 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 188302 NShNF= 188302 NShFF= 0 MinMC= 7 - NShCPU= 188302 NBCPU= 4540 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 199400 NShNF= 199400 NShFF= 0 MinMC= 7 - NShCPU= 199400 NBCPU= 4714 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 174828 NShNF= 174828 NShFF= 0 MinMC= 7 - NShCPU= 174828 NBCPU= 4384 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 171639 NShNF= 171639 NShFF= 0 MinMC= 7 - NShCPU= 171639 NBCPU= 4488 AvBCPU= 38.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 197969 NShNF= 197969 NShFF= 0 MinMC= 7 - NShCPU= 197969 NBCPU= 4638 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 199667 NShNF= 199667 NShFF= 0 MinMC= 7 - NShCPU= 199667 NBCPU= 4213 AvBCPU= 47.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 174272 NShNF= 174272 NShFF= 0 MinMC= 7 - NShCPU= 174272 NBCPU= 4175 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 182984 NShNF= 182984 NShFF= 0 MinMC= 7 - NShCPU= 182984 NBCPU= 4438 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 195752 NShNF= 195752 NShFF= 0 MinMC= 7 - NShCPU= 195752 NBCPU= 4360 AvBCPU= 44.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 188818 NShNF= 188818 NShFF= 0 MinMC= 7 - NShCPU= 188818 NBCPU= 4414 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5787649 LenVP= 33471050 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 3 7865 of 8288 points in 8 batches and 27 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10383 of 11694 points in 11 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9988 of 11154 points in 11 batches and 80 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 9760 of 10852 points in 10 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10805 of 12108 points in 11 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 9841 of 11076 points in 12 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10087 of 10514 points in 7 batches and 38 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 8300 of 8920 points in 10 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 17707 of 19610 points in 18 batches and 106 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 18956 of 21374 points in 20 batches and 110 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10919 of 12088 points in 10 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9827 of 10444 points in 10 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11174 of 12810 points in 13 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 12217 of 13682 points in 13 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9328 of 10072 points in 10 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 16833 of 17116 points in 13 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9398 of 10128 points in 9 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10507 of 11498 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11217 of 12894 points in 14 batches and 92 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9844 of 10732 points in 10 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -6.996683019649D-01 Y= 2.616005036180D-01 Z= 5.525032508231D-01 - I= 1 X= 2.365141846836D-04 Y= 1.699284704539D-04 Z= 1.002963626799D-04 - I= 2 X= -6.855728797017D-05 Y= 1.529289578062D-05 Z= -1.232101187298D-05 - I= 3 X= -7.879936314881D-05 Y= -2.907988848300D-05 Z= -2.413212429789D-05 - I= 4 X= 2.531503070813D-05 Y= -1.929896453134D-05 Z= -4.908373555164D-06 - I= 5 X= -1.142011364541D-05 Y= 1.701093474371D-05 Z= -2.713862842457D-05 - I= 6 X= 9.224580680645D-06 Y= 1.292943234410D-05 Z= 2.618492144446D-05 - I= 7 X= 4.017354742625D-05 Y= 5.555482160524D-06 Z= 2.191312194944D-05 - I= 8 X= -4.351822549187D-05 Y= -1.032457860761D-05 Z= 2.061454437285D-05 - I= 9 X= 2.598330730419D-05 Y= 7.797039109247D-06 Z= 1.279316626368D-05 - I= 10 X= -7.630206098641D-05 Y= -1.382012963662D-04 Z= -8.153384294540D-05 - I= 11 X= -5.861359958903D-05 Y= -3.160952660197D-05 Z= -3.176813561351D-05 - Leave Link 703 at Thu May 23 14:41:51 2019, MaxMem= 671088640 cpu: 94.1 elap: 4.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-6.99668302D-01 2.61600504D-01 5.52503251D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000236514 0.000169928 0.000100296 - 2 8 -0.000068557 0.000015293 -0.000012321 - 3 6 -0.000078799 -0.000029080 -0.000024132 - 4 6 0.000025315 -0.000019299 -0.000004908 - 5 1 -0.000011420 0.000017011 -0.000027139 - 6 1 0.000009225 0.000012929 0.000026185 - 7 1 0.000040174 0.000005555 0.000021913 - 8 1 -0.000043518 -0.000010325 0.000020615 - 9 1 0.000025983 0.000007797 0.000012793 - 10 1 -0.000076302 -0.000138201 -0.000081534 - 11 1 -0.000058614 -0.000031610 -0.000031768 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000236514 RMS 0.000068134 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000273956 0.000057110 0.000128688 - 2 8 -0.000061770 -0.000023709 0.000026611 - 3 6 -0.000083749 -0.000020090 -0.000014828 - 4 6 0.000019077 0.000004764 -0.000025510 - 5 1 -0.000006339 -0.000032388 0.000008191 - 6 1 0.000012409 0.000020733 0.000018817 - 7 1 0.000040165 0.000022451 0.000002782 - 8 1 -0.000044681 0.000018468 0.000009375 - 9 1 0.000027126 0.000011756 0.000005057 - 10 1 -0.000111170 -0.000034808 -0.000134160 - 11 1 -0.000065023 -0.000024286 -0.000025022 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000273956 RMS 0.000068134 - Final forces over variables, Energy=-2.30712247D+02: - 6.27563030D-05-2.07060069D-05 3.61646566D-05-2.15479744D-05 - -2.13550842D-06-5.94470270D-06 2.56974666D-05 8.81849231D-07 - -3.30218127D-06-5.04661213D-05 1.93910620D-04-6.41119835D-05 - -2.68562640D-04 9.40041374D-06-1.87224581D-06-1.65661725D-05 - -3.92066999D-06 6.85246764D-06 6.58350772D-06 2.51294227D-05 - 1.74527260D-05-9.69029040D-05-1.08096158D-05 3.22344370D-05 - 3.61331712D-05-1.93702229D-04 3.29812326D-05 1.54614564D-05 - -2.34655716D-05-2.24559623D-05-3.73794874D-05-3.00812147D-05 - -2.25431762D-05-3.74667013D-05-3.01684287D-05-1.86823400D-05 - -3.36058651D-05-2.63075925D-05 3.00431767D-05 2.18245681D-05 - 4.45645406D-05 - Leave Link 716 at Thu May 23 14:41:51 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000233666 RMS 0.000053867 - Search for a saddle point. - Step number 79 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 73 74 75 76 77 - 78 79 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00243 -0.00026 0.00124 0.00213 0.00360 - Eigenvalues --- 0.01557 0.02468 0.03729 0.04520 0.04559 - Eigenvalues --- 0.04706 0.09056 0.11528 0.11918 0.13088 - Eigenvalues --- 0.13592 0.16182 0.17403 0.29850 0.33731 - Eigenvalues --- 0.33922 0.34302 0.34904 0.35159 0.36649 - Eigenvalues --- 0.48728 0.52897 - Eigenvectors required to have negative eigenvalues: - A3 D14 D15 D13 D1 - 1 -0.48176 0.39489 0.39369 0.39249 0.26420 - R3 A2 A16 D9 D8 - 1 -0.23951 0.20644 0.13555 0.11095 0.10836 - Eigenvalue 2 is -2.57D-04 should be greater than 0.000000 Eigenvector: - D3 D1 D14 D13 D15 - 1 -0.70813 -0.53589 0.21175 0.21172 0.20934 - D2 A3 A16 D7 D4 - 1 -0.20493 0.12091 0.07294 -0.04352 -0.04325 - RFO step: Lambda0=8.949516664D-06 Lambda=-2.57270784D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.10034158 RMS(Int)= 0.06679924 - Iteration 2 RMS(Cart)= 0.01936856 RMS(Int)= 0.02300923 - Iteration 3 RMS(Cart)= 0.00733221 RMS(Int)= 0.00346351 - Iteration 4 RMS(Cart)= 0.00060455 RMS(Int)= 0.00343638 - Iteration 5 RMS(Cart)= 0.00000448 RMS(Int)= 0.00343638 - Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.00343638 - ITry= 1 IFail=0 DXMaxC= 2.38D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47310 -0.00001 0.00000 0.00006 0.00006 2.47316 - R2 1.83740 0.00003 0.00000 -0.00015 -0.00015 1.83724 - R3 5.03191 0.00006 0.00000 0.00478 0.00478 5.03669 - R4 2.87877 -0.00001 0.00000 0.00001 0.00001 2.87878 - R5 2.05981 0.00000 0.00000 0.00010 0.00010 2.05991 - R6 2.05947 -0.00002 0.00000 -0.00034 -0.00034 2.05913 - R7 2.05907 0.00003 0.00000 -0.00001 -0.00001 2.05906 - R8 2.05968 -0.00000 0.00000 -0.00010 -0.00010 2.05958 - R9 2.05947 -0.00000 0.00000 0.00006 0.00006 2.05952 - R10 2.05785 0.00003 0.00000 -0.00022 -0.00022 2.05763 - A1 1.84445 0.00014 0.00000 0.00926 -0.00613 1.83832 - A2 1.34134 -0.00002 0.00000 0.00453 -0.01082 1.33052 - A3 3.05500 -0.00023 0.00000 -0.08208 -0.08447 2.97054 - A4 1.94452 -0.00002 0.00000 0.00052 0.00052 1.94504 - A5 1.93808 -0.00001 0.00000 0.00039 0.00039 1.93847 - A6 1.93623 -0.00001 0.00000 0.00124 0.00124 1.93747 - A7 1.88142 0.00001 0.00000 -0.00062 -0.00062 1.88081 - A8 1.88433 0.00003 0.00000 -0.00249 -0.00249 1.88184 - A9 1.87657 -0.00000 0.00000 0.00085 0.00085 1.87743 - A10 1.94220 -0.00003 0.00000 0.00067 0.00067 1.94287 - A11 1.93960 -0.00000 0.00000 -0.00084 -0.00083 1.93876 - A12 1.93420 0.00007 0.00000 -0.00208 -0.00208 1.93213 - A13 1.87918 0.00000 0.00000 0.00054 0.00054 1.87973 - A14 1.88562 0.00001 0.00000 0.00014 0.00014 1.88576 - A15 1.88056 -0.00005 0.00000 0.00168 0.00168 1.88224 - A16 2.18002 0.00014 0.00000 -0.05429 -0.05429 2.12573 - D1 -2.09662 0.00004 0.00000 0.38926 0.38824 -1.70839 - D2 1.70849 -0.00001 0.00000 0.14619 0.14776 1.85625 - D3 -0.40729 -0.00003 0.00000 0.51279 0.51122 0.10393 - D4 1.06543 -0.00003 0.00000 0.02721 0.02721 1.09264 - D5 -1.02866 -0.00001 0.00000 0.02663 0.02663 -1.00202 - D6 -3.11915 0.00000 0.00000 0.02644 0.02644 -3.09271 - D7 -1.03204 -0.00003 0.00000 0.02738 0.02738 -1.00466 - D8 -3.12612 -0.00001 0.00000 0.02680 0.02680 -3.09932 - D9 1.06657 0.00001 0.00000 0.02661 0.02661 1.09318 - D10 -3.11786 -0.00001 0.00000 0.02523 0.02523 -3.09262 - D11 1.07124 0.00001 0.00000 0.02466 0.02466 1.09590 - D12 -1.01925 0.00002 0.00000 0.02447 0.02447 -0.99479 - D13 -0.34664 0.00002 0.00000 -0.19694 -0.19694 -0.54358 - D14 1.78535 0.00003 0.00000 -0.19731 -0.19731 1.58804 - D15 -2.47212 0.00001 0.00000 -0.19572 -0.19572 -2.66784 - Item Value Threshold Converged? - Maximum Force 0.000234 0.000450 YES - RMS Force 0.000054 0.000300 YES - Maximum Displacement 0.238307 0.001800 NO - RMS Displacement 0.094130 0.001200 NO - Predicted change in Energy=-6.996028D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:41:51 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.443243 -0.469087 -0.499575 - 2 8 0 1.385671 0.811310 -0.234875 - 3 6 0 -1.795346 0.099193 -0.370953 - 4 6 0 -1.547531 -0.394519 1.048742 - 5 1 0 -2.851238 0.039390 -0.635035 - 6 1 0 -1.237504 -0.494109 -1.094925 - 7 1 0 -1.481514 1.136468 -0.484176 - 8 1 0 -1.813870 -1.446029 1.154720 - 9 1 0 -2.138089 0.171126 1.769207 - 10 1 0 2.027685 -0.545662 -1.272744 - 11 1 0 -0.498126 -0.283654 1.317161 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308738 0.000000 - 3 C 3.290584 3.262590 0.000000 - 4 C 3.368616 3.421311 1.523384 0.000000 - 5 H 4.326600 4.325204 1.090057 2.173254 0.000000 - 6 H 2.746173 3.053661 1.089647 2.168258 1.760755 - 7 H 3.336502 2.896313 1.089610 2.167514 1.761387 - 8 H 3.781519 4.154951 2.171574 1.089881 2.546728 - 9 H 4.287561 4.104030 2.168624 1.089853 2.511237 - 10 H 0.972228 1.825027 3.980531 4.265479 4.955083 - 11 H 2.665300 2.675155 2.163118 1.088849 3.074502 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758220 0.000000 - 8 H 2.509830 3.076643 0.000000 - 9 H 3.075197 2.537855 1.760086 0.000000 - 10 H 3.270433 3.970627 4.632579 5.207775 0.000000 - 11 H 2.531625 2.495719 1.763146 1.760866 3.627117 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.13D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.621311 -0.210021 0.556225 - 2 8 0 -1.604937 0.119195 -0.710323 - 3 6 0 1.485038 0.777083 0.104378 - 4 6 0 1.647722 -0.727412 -0.070916 - 5 1 0 2.440461 1.259944 0.309892 - 6 1 0 0.812902 1.004640 0.931289 - 7 1 0 1.067732 1.232104 -0.793431 - 8 1 0 2.018603 -1.194771 0.841150 - 9 1 0 2.352790 -0.955004 -0.870205 - 10 1 0 -2.374479 0.272317 0.937428 - 11 1 0 0.695412 -1.190649 -0.324111 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7080842 2.7715894 2.6898367 - Leave Link 202 at Thu May 23 14:41:51 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.6211680784 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:41:51 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.15D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:41:51 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:41:51 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999149 -0.041215 0.001427 0.001193 Ang= -4.73 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652680580823 - Leave Link 401 at Thu May 23 14:41:52 2019, MaxMem= 671088640 cpu: 12.4 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.704025928023 - DIIS: error= 6.93D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.704025928023 IErMin= 1 ErrMin= 6.93D-03 - ErrMax= 6.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-02 BMatP= 2.56D-02 - IDIUse=3 WtCom= 9.31D-01 WtEn= 6.93D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.004 Goal= None Shift= 0.000 - Gap= 0.984 Goal= None Shift= 0.000 - GapD= 0.984 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.17D-04 MaxDP=6.77D-03 OVMax= 2.28D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711616415806 Delta-E= -0.007590487783 Rises=F Damp=F - DIIS: error= 9.41D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711616415806 IErMin= 2 ErrMin= 9.41D-04 - ErrMax= 9.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-04 BMatP= 2.56D-02 - IDIUse=3 WtCom= 9.91D-01 WtEn= 9.41D-03 - Coeff-Com: -0.125D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.124D+00 0.112D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.68D-05 MaxDP=2.04D-03 DE=-7.59D-03 OVMax= 1.11D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712014070886 Delta-E= -0.000397655080 Rises=F Damp=F - DIIS: error= 3.66D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712014070886 IErMin= 3 ErrMin= 3.66D-04 - ErrMax= 3.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-05 BMatP= 6.40D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.66D-03 - Coeff-Com: -0.270D-01 0.146D+00 0.881D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.269D-01 0.146D+00 0.881D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.90D-05 MaxDP=1.36D-03 DE=-3.98D-04 OVMax= 7.27D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.712053782258 Delta-E= -0.000039711372 Rises=F Damp=F - DIIS: error= 3.52D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712053782258 IErMin= 4 ErrMin= 3.52D-04 - ErrMax= 3.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-05 BMatP= 7.65D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.52D-03 - Coeff-Com: 0.769D-02-0.134D+00 0.569D+00 0.557D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.767D-02-0.133D+00 0.567D+00 0.558D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.84D-05 MaxDP=1.01D-03 DE=-3.97D-05 OVMax= 5.33D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.712088275098 Delta-E= -0.000034492840 Rises=F Damp=F - DIIS: error= 2.87D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712088275098 IErMin= 5 ErrMin= 2.87D-04 - ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 7.65D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03 - Coeff-Com: 0.445D-02-0.394D-01-0.201D-01 0.815D-01 0.974D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.444D-02-0.393D-01-0.200D-01 0.813D-01 0.974D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.98D-05 MaxDP=1.14D-03 DE=-3.45D-05 OVMax= 6.87D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.712114578651 Delta-E= -0.000026303553 Rises=F Damp=F - DIIS: error= 2.56D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712114578651 IErMin= 6 ErrMin= 2.56D-04 - ErrMax= 2.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-06 BMatP= 1.20D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 - Coeff-Com: -0.747D-02 0.121D+00-0.459D+00-0.505D+00-0.375D+00 0.223D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.745D-02 0.121D+00-0.458D+00-0.504D+00-0.374D+00 0.222D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.17D-05 MaxDP=3.06D-03 DE=-2.63D-05 OVMax= 1.81D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.712166606215 Delta-E= -0.000052027564 Rises=F Damp=F - DIIS: error= 1.67D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712166606215 IErMin= 7 ErrMin= 1.67D-04 - ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 8.33D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 - Coeff-Com: -0.572D-02 0.659D-01-0.102D+00-0.195D+00-0.820D+00 0.586D+00 - Coeff-Com: 0.147D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.571D-02 0.658D-01-0.102D+00-0.195D+00-0.818D+00 0.585D+00 - Coeff: 0.147D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.18D-05 MaxDP=3.08D-03 DE=-5.20D-05 OVMax= 1.82D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.712194831189 Delta-E= -0.000028224974 Rises=F Damp=F - DIIS: error= 7.05D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712194831189 IErMin= 8 ErrMin= 7.05D-05 - ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-07 BMatP= 3.74D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.265D-02-0.447D-01 0.165D+00 0.196D+00 0.199D+00-0.958D+00 - Coeff-Com: 0.149D-01 0.142D+01 - Coeff: 0.265D-02-0.447D-01 0.165D+00 0.196D+00 0.199D+00-0.958D+00 - Coeff: 0.149D-01 0.142D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.90D-05 MaxDP=1.79D-03 DE=-2.82D-05 OVMax= 1.02D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.712200156366 Delta-E= -0.000005325177 Rises=F Damp=F - DIIS: error= 1.27D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712200156366 IErMin= 9 ErrMin= 1.27D-05 - ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-08 BMatP= 8.00D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.445D-03-0.524D-02 0.602D-02 0.100D-01 0.101D+00-0.716D-01 - Coeff-Com: -0.139D+00-0.184D-01 0.112D+01 - Coeff: 0.445D-03-0.524D-02 0.602D-02 0.100D-01 0.101D+00-0.716D-01 - Coeff: -0.139D+00-0.184D-01 0.112D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.28D-06 MaxDP=2.71D-04 DE=-5.33D-06 OVMax= 1.49D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 10 Pass 1 IDiag 1: - E= -230.712207569297 Delta-E= -0.000007412931 Rises=F Damp=F - DIIS: error= 3.45D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712207569297 IErMin= 1 ErrMin= 3.45D-05 - ErrMax= 3.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-07 BMatP= 7.90D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.28D-06 MaxDP=2.71D-04 DE=-7.41D-06 OVMax= 1.66D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712207747316 Delta-E= -0.000000178019 Rises=F Damp=F - DIIS: error= 5.20D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712207747316 IErMin= 2 ErrMin= 5.20D-06 - ErrMax= 5.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 7.90D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.391D-01 0.104D+01 - Coeff: -0.391D-01 0.104D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.06D-06 MaxDP=4.08D-05 DE=-1.78D-07 OVMax= 4.31D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712207753627 Delta-E= -0.000000006311 Rises=F Damp=F - DIIS: error= 5.30D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712207753627 IErMin= 2 ErrMin= 5.20D-06 - ErrMax= 5.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 2.26D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.404D-01 0.415D+00 0.625D+00 - Coeff: -0.404D-01 0.415D+00 0.625D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.33D-07 MaxDP=7.44D-06 DE=-6.31D-09 OVMax= 1.60D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712207756619 Delta-E= -0.000000002992 Rises=F Damp=F - DIIS: error= 1.31D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712207756619 IErMin= 4 ErrMin= 1.31D-06 - ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-10 BMatP= 1.08D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.534D-02-0.140D+00 0.284D-01 0.111D+01 - Coeff: 0.534D-02-0.140D+00 0.284D-01 0.111D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.81D-07 MaxDP=5.50D-06 DE=-2.99D-09 OVMax= 2.69D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712207757285 Delta-E= -0.000000000666 Rises=F Damp=F - DIIS: error= 1.01D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712207757285 IErMin= 5 ErrMin= 1.01D-06 - ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 6.79D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.338D-02-0.568D-01-0.323D-01 0.253D+00 0.832D+00 - Coeff: 0.338D-02-0.568D-01-0.323D-01 0.253D+00 0.832D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.83D-08 MaxDP=3.72D-06 DE=-6.66D-10 OVMax= 1.78D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712207757524 Delta-E= -0.000000000239 Rises=F Damp=F - DIIS: error= 8.77D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712207757524 IErMin= 6 ErrMin= 8.77D-07 - ErrMax= 8.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 1.78D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.254D-03 0.270D-01-0.359D-01-0.349D+00 0.558D+00 0.801D+00 - Coeff: -0.254D-03 0.270D-01-0.359D-01-0.349D+00 0.558D+00 0.801D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.63D-08 MaxDP=4.02D-06 DE=-2.39D-10 OVMax= 2.25D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.712207757775 Delta-E= -0.000000000251 Rises=F Damp=F - DIIS: error= 7.12D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712207757775 IErMin= 7 ErrMin= 7.12D-07 - ErrMax= 7.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-11 BMatP= 1.43D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.168D-02 0.217D-01 0.288D-01-0.416D-01-0.628D+00-0.224D+00 - Coeff-Com: 0.185D+01 - Coeff: -0.168D-02 0.217D-01 0.288D-01-0.416D-01-0.628D+00-0.224D+00 - Coeff: 0.185D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.15D-07 MaxDP=7.26D-06 DE=-2.51D-10 OVMax= 4.05D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.712207758101 Delta-E= -0.000000000326 Rises=F Damp=F - DIIS: error= 4.57D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712207758101 IErMin= 8 ErrMin= 4.57D-07 - ErrMax= 4.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-11 BMatP= 6.13D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.128D-02-0.380D-01 0.177D-01 0.332D+00-0.219D+00-0.582D+00 - Coeff-Com: -0.820D+00 0.231D+01 - Coeff: 0.128D-02-0.380D-01 0.177D-01 0.332D+00-0.219D+00-0.582D+00 - Coeff: -0.820D+00 0.231D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.68D-07 MaxDP=1.02D-05 DE=-3.26D-10 OVMax= 5.91D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.712207758366 Delta-E= -0.000000000265 Rises=F Damp=F - DIIS: error= 1.42D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712207758366 IErMin= 9 ErrMin= 1.42D-07 - ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-12 BMatP= 2.97D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.579D-03-0.703D-02-0.112D-01 0.853D-02 0.197D+00 0.117D+00 - Coeff-Com: -0.482D+00-0.252D+00 0.143D+01 - Coeff: 0.579D-03-0.703D-02-0.112D-01 0.853D-02 0.197D+00 0.117D+00 - Coeff: -0.482D+00-0.252D+00 0.143D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.79D-08 MaxDP=4.06D-06 DE=-2.65D-10 OVMax= 2.38D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.712207758399 Delta-E= -0.000000000033 Rises=F Damp=F - DIIS: error= 4.40D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712207758399 IErMin=10 ErrMin= 4.40D-08 - ErrMax= 4.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-13 BMatP= 5.37D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.140D-03 0.592D-02-0.610D-02-0.637D-01 0.842D-01 0.140D+00 - Coeff-Com: 0.635D-01-0.522D+00 0.317D+00 0.981D+00 - Coeff: -0.140D-03 0.592D-02-0.610D-02-0.637D-01 0.842D-01 0.140D+00 - Coeff: 0.635D-01-0.522D+00 0.317D+00 0.981D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.70D-08 MaxDP=1.03D-06 DE=-3.33D-11 OVMax= 5.86D-06 - - Cycle 20 Pass 1 IDiag 1: - E= -230.712207758402 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 1.48D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712207758402 IErMin=11 ErrMin= 1.48D-08 - ErrMax= 1.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 8.36D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.976D-04 0.196D-02 0.352D-03-0.132D-01-0.114D-01 0.983D-02 - Coeff-Com: 0.721D-01-0.508D-01-0.156D+00 0.242D+00 0.906D+00 - Coeff: -0.976D-04 0.196D-02 0.352D-03-0.132D-01-0.114D-01 0.983D-02 - Coeff: 0.721D-01-0.508D-01-0.156D+00 0.242D+00 0.906D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.85D-09 MaxDP=1.65D-07 DE=-2.44D-12 OVMax= 9.11D-07 - - SCF Done: E(UM062X) = -230.712207758 A.U. after 20 cycles - NFock= 20 Conv=0.28D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294995238781D+02 PE=-7.863640697230D+02 EE= 2.035311700081D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 14:42:41 2019, MaxMem= 671088640 cpu: 683.8 elap: 48.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 2.85D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670708972 working-precision words and 3280 shell-pairs - IPart= 0 NShTot= 3280 NBatch= 61 AvBLen= 53.8 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461023 working-precision words and 3392 shell-pairs - PRISM was handed 33461023 working-precision words and 3392 shell-pairs - PRISM was handed 33461023 working-precision words and 3392 shell-pairs - PRISM was handed 33461023 working-precision words and 3392 shell-pairs - PRISM was handed 33461023 working-precision words and 3392 shell-pairs - PRISM was handed 33461023 working-precision words and 3392 shell-pairs - PRISM was handed 33461023 working-precision words and 3392 shell-pairs - PRISM was handed 33461023 working-precision words and 3392 shell-pairs - PRISM was handed 33461023 working-precision words and 3392 shell-pairs - PRISM was handed 33461023 working-precision words and 3392 shell-pairs - PRISM was handed 33461023 working-precision words and 3392 shell-pairs - PRISM was handed 33461023 working-precision words and 3392 shell-pairs - PRISM was handed 33461023 working-precision words and 3392 shell-pairs - PRISM was handed 33461023 working-precision words and 3392 shell-pairs - PRISM was handed 33461023 working-precision words and 3392 shell-pairs - PRISM was handed 33461023 working-precision words and 3392 shell-pairs - PRISM was handed 33461023 working-precision words and 3392 shell-pairs - PRISM was handed 33461023 working-precision words and 3392 shell-pairs - PRISM was handed 33461023 working-precision words and 3392 shell-pairs - PRISM was handed 33461023 working-precision words and 3392 shell-pairs - IPart= 5 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 0 NShTot= 208 NBatch= 60 AvBLen= 3.5 - IPart= 4 NShTot= 181 NBatch= 38 AvBLen= 4.8 - IPart= 13 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 2 NShTot= 194 NBatch= 49 AvBLen= 4.0 - IPart= 11 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 10 NShTot= 164 NBatch= 25 AvBLen= 6.6 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 15 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 14 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 6 NShTot= 173 NBatch= 32 AvBLen= 5.4 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 1 NShTot= 202 NBatch= 56 AvBLen= 3.6 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33474819 working-precision words and 3173 shell-pairs - PRISM was handed 33474819 working-precision words and 3173 shell-pairs - PRISM was handed 33474819 working-precision words and 3173 shell-pairs - PRISM was handed 33474819 working-precision words and 3173 shell-pairs - PRISM was handed 33474819 working-precision words and 3173 shell-pairs - PRISM was handed 33474819 working-precision words and 3173 shell-pairs - PRISM was handed 33474819 working-precision words and 3173 shell-pairs - PRISM was handed 33474819 working-precision words and 3173 shell-pairs - PRISM was handed 33474819 working-precision words and 3173 shell-pairs - PRISM was handed 33474819 working-precision words and 3173 shell-pairs - PRISM was handed 33474819 working-precision words and 3173 shell-pairs - PRISM was handed 33474819 working-precision words and 3173 shell-pairs - PRISM was handed 33474819 working-precision words and 3173 shell-pairs - PRISM was handed 33474819 working-precision words and 3173 shell-pairs - PRISM was handed 33474819 working-precision words and 3173 shell-pairs - PRISM was handed 33474819 working-precision words and 3173 shell-pairs - PRISM was handed 33474819 working-precision words and 3173 shell-pairs - PRISM was handed 33474819 working-precision words and 3173 shell-pairs - PRISM was handed 33474819 working-precision words and 3173 shell-pairs - PRISM was handed 33474819 working-precision words and 3173 shell-pairs - IPart= 4 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 17 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 9 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 19 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 11 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 13 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 18 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 3 NShTot= 1925 NBatch= 175 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 0 NShTot= 2145 NBatch= 195 AvBLen= 11.0 - IPart= 7 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 8 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 2 NShTot= 2002 NBatch= 182 AvBLen= 11.0 - IPart= 6 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 1 NShTot= 2068 NBatch= 188 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -6.451708237238D-01 Y= 2.436788290393D-01 Z= 6.033824530347D-01 - I= 1 X= -7.215048927744D-01 Y= -4.467351938808D+00 Z= 8.697544117159D+00 - I= 2 X= -3.020621061299D+00 Y= 2.535924073953D+00 Z= -1.107695441706D+01 - I= 3 X= 2.575409669858D+00 Y= 2.553418932841D+00 Z= 3.793859517298D-01 - I= 4 X= 2.788582388521D+00 Y= -2.266328001488D+00 Z= -2.079934238489D-01 - I= 5 X= 2.625326899114D+00 Y= 1.558563331538D+00 Z= 5.597004842624D-01 - I= 6 X= -1.332926487618D+00 Y= 1.076847945752D+00 Z= 2.199324207934D+00 - I= 7 X= -8.135793658625D-01 Y= 1.608678434475D+00 Z= -2.242038215310D+00 - I= 8 X= 1.185360999811D+00 Y= -1.560796638194D+00 Z= 2.236149283277D+00 - I= 9 X= 2.005582002697D+00 Y= -9.459165684966D-01 Z= -2.019135145187D+00 - I= 10 X= -3.288742097554D+00 Y= 1.695803506970D+00 Z= 2.214410870164D+00 - I= 11 X= -2.002888054892D+00 Y= -1.788843078543D+00 Z= -7.403937131203D-01 - Leave Link 701 at Thu May 23 14:42:41 2019, MaxMem= 671088640 cpu: 6.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:42:41 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731422 working-precision words and 3282 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5387403 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33470965 working-precision words and 3282 shell-pairs - PrismC was handed 33470965 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3282 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3282 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3282 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3282 shell-pairs - PrismC was handed 33470965 working-precision words and 3282 shell-pairs - PrismC was handed 33470965 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33470965 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33470965 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3282 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3282 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3282 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3282 shell-pairs - PrismC was handed 33470965 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470965 working-precision words and 3282 shell-pairs - IPart= 4 NShTot= 215877 NShNF= 215877 NShFF= 0 MinMC= 7 - NShCPU= 215877 NBCPU= 5069 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 218441 NShNF= 218441 NShFF= 0 MinMC= 7 - NShCPU= 218441 NBCPU= 5099 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 215227 NShNF= 215227 NShFF= 0 MinMC= 7 - NShCPU= 215227 NBCPU= 5194 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 232264 NShNF= 232264 NShFF= 0 MinMC= 7 - NShCPU= 232264 NBCPU= 5022 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 212011 NShNF= 212011 NShFF= 0 MinMC= 7 - NShCPU= 212011 NBCPU= 5050 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 218887 NShNF= 218887 NShFF= 0 MinMC= 7 - NShCPU= 218887 NBCPU= 5401 AvBCPU= 40.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 219634 NShNF= 219634 NShFF= 0 MinMC= 7 - NShCPU= 219634 NBCPU= 5051 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 224361 NShNF= 224361 NShFF= 0 MinMC= 7 - NShCPU= 224361 NBCPU= 5261 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 219150 NShNF= 219150 NShFF= 0 MinMC= 7 - NShCPU= 219150 NBCPU= 4992 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 216705 NShNF= 216705 NShFF= 0 MinMC= 7 - NShCPU= 216705 NBCPU= 4995 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 214142 NShNF= 214142 NShFF= 0 MinMC= 7 - NShCPU= 214142 NBCPU= 5205 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 205946 NShNF= 205946 NShFF= 0 MinMC= 7 - NShCPU= 205946 NBCPU= 4878 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 215465 NShNF= 215465 NShFF= 0 MinMC= 7 - NShCPU= 215465 NBCPU= 5256 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 226049 NShNF= 226049 NShFF= 0 MinMC= 7 - NShCPU= 226049 NBCPU= 5344 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 210500 NShNF= 210500 NShFF= 0 MinMC= 7 - NShCPU= 210500 NBCPU= 5132 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 220143 NShNF= 220143 NShFF= 0 MinMC= 7 - NShCPU= 220143 NBCPU= 5091 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 210250 NShNF= 210250 NShFF= 0 MinMC= 7 - NShCPU= 210250 NBCPU= 5131 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 214567 NShNF= 214567 NShFF= 0 MinMC= 7 - NShCPU= 214567 NBCPU= 5224 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 216868 NShNF= 216868 NShFF= 0 MinMC= 7 - NShCPU= 216868 NBCPU= 5334 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 226800 NShNF= 226800 NShFF= 0 MinMC= 7 - NShCPU= 226800 NBCPU= 4985 AvBCPU= 45.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5794817 LenVP= 33470966 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 17 11508 of 13296 points in 12 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10217 of 11336 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10200 of 11048 points in 11 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 12258 of 13316 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11813 of 12692 points in 11 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 9418 of 10156 points in 10 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11762 of 13654 points in 13 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10814 of 11758 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10157 of 10824 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11179 of 12066 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 13585 of 16342 points in 18 batches and 94 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10958 of 11610 points in 11 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10549 of 11442 points in 11 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11002 of 11336 points in 8 batches and 43 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11646 of 12938 points in 12 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10780 of 11638 points in 12 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 12163 of 13892 points in 13 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10795 of 11610 points in 11 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 12091 of 12924 points in 12 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11866 of 12874 points in 12 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -6.451708237238D-01 Y= 2.436788290393D-01 Z= 6.033824530347D-01 - I= 1 X= 1.016130762153D-03 Y= -3.995050098098D-04 Z= 2.451899809817D-04 - I= 2 X= -7.158995371834D-04 Y= 2.113183041179D-04 Z= 5.364919448336D-04 - I= 3 X= -4.697394692723D-04 Y= -2.546438931605D-04 Z= -1.727682491143D-04 - I= 4 X= 1.343000489427D-04 Y= -1.999897609326D-04 Z= 1.284322288707D-04 - I= 5 X= -3.861807652594D-05 Y= 9.832620208772D-05 Z= -1.204896069698D-04 - I= 6 X= 5.626184396967D-05 Y= 3.721610544738D-05 Z= 1.322610926051D-04 - I= 7 X= 2.352747308991D-04 Y= 4.049529080730D-05 Z= 8.974451750676D-05 - I= 8 X= -1.067100078005D-04 Y= -5.044143265254D-05 Z= 5.171147428396D-05 - I= 9 X= 9.661187559207D-05 Y= 8.915954520283D-05 Z= 3.119922692640D-05 - I= 10 X= -1.634857326867D-04 Y= 2.538595359598D-04 Z= -8.051864267151D-04 - I= 11 X= -4.412643814833D-05 Y= 1.742051129929D-04 Z= -1.165861832823D-04 - Leave Link 703 at Thu May 23 14:42:47 2019, MaxMem= 671088640 cpu: 122.2 elap: 6.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-6.45170824D-01 2.43678829D-01 6.03382453D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001016131 -0.000399505 0.000245190 - 2 8 -0.000715900 0.000211318 0.000536492 - 3 6 -0.000469739 -0.000254644 -0.000172768 - 4 6 0.000134300 -0.000199990 0.000128432 - 5 1 -0.000038618 0.000098326 -0.000120490 - 6 1 0.000056262 0.000037216 0.000132261 - 7 1 0.000235275 0.000040495 0.000089745 - 8 1 -0.000106710 -0.000050441 0.000051711 - 9 1 0.000096612 0.000089160 0.000031199 - 10 1 -0.000163486 0.000253860 -0.000805186 - 11 1 -0.000044126 0.000174205 -0.000116586 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001016131 RMS 0.000321932 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000882213 0.000474958 -0.000498356 - 2 8 -0.000614717 0.000334677 0.000595907 - 3 6 -0.000526270 -0.000086765 -0.000175669 - 4 6 0.000081073 0.000211808 -0.000151961 - 5 1 -0.000015499 -0.000153570 0.000043047 - 6 1 0.000068807 0.000108147 0.000074921 - 7 1 0.000240659 0.000083282 0.000013989 - 8 1 -0.000114333 0.000059169 0.000005692 - 9 1 0.000117822 -0.000001670 0.000066119 - 10 1 -0.000119176 -0.000847337 -0.000085528 - 11 1 -0.000000579 -0.000182699 0.000111838 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000882213 RMS 0.000321932 - Final forces over variables, Energy=-2.30712208D+02: - -1.11668407D-05 2.50305017D-05 5.95652379D-05-1.12222875D-05 - 3.69460900D-06-1.91959686D-05 3.46223273D-05-3.58805612D-07 - -1.93804926D-06 3.43899482D-05 1.41209922D-04-2.29145037D-05 - -2.33666414D-04-1.69585006D-05-8.90716718D-06-1.46376104D-05 - 1.21139117D-05 3.26300642D-05-1.93700167D-06-3.07121874D-05 - -1.06141131D-06 6.79999639D-05 9.55629399D-07 8.11573099D-06 - -4.74827453D-05 1.40440492D-04 4.40078406D-05-1.34146956D-05 - -2.78425161D-05-3.13655668D-05-1.12563585D-05 4.12945453D-06 - -2.92737951D-05-9.16458674D-06 6.22122625D-06-1.13423487D-05 - 8.76685961D-06 2.41526726D-05 2.10237938D-05 3.07088546D-05 - 1.13652801D-05 - Leave Link 716 at Thu May 23 14:42:47 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000984781 RMS 0.000271496 - Search for a saddle point. - Step number 80 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 73 74 75 76 79 - 80 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00184 0.00006 0.00115 0.00214 0.00352 - Eigenvalues --- 0.01586 0.02468 0.03728 0.04520 0.04560 - Eigenvalues --- 0.04707 0.09053 0.11526 0.11918 0.12718 - Eigenvalues --- 0.13471 0.16180 0.17401 0.29850 0.33731 - Eigenvalues --- 0.33922 0.34302 0.34904 0.35159 0.36649 - Eigenvalues --- 0.48691 0.52858 - Eigenvectors required to have negative eigenvalues: - D15 D14 D13 A3 D1 - 1 -0.43465 -0.43412 -0.43246 0.42896 -0.29696 - R3 A16 D2 D9 D6 - 1 0.19786 -0.15539 0.13401 -0.09549 -0.09254 - RFO step: Lambda0=3.537746118D-06 Lambda=-7.37764952D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.03288858 RMS(Int)= 0.00514925 - Iteration 2 RMS(Cart)= 0.00906949 RMS(Int)= 0.00053738 - Iteration 3 RMS(Cart)= 0.00007289 RMS(Int)= 0.00052534 - Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00052534 - ITry= 1 IFail=0 DXMaxC= 1.54D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47316 0.00048 0.00000 0.00008 0.00008 2.47324 - R2 1.83724 0.00006 0.00000 0.00017 0.00017 1.83742 - R3 5.03669 0.00010 0.00000 -0.00102 -0.00102 5.03567 - R4 2.87878 0.00006 0.00000 0.00007 0.00007 2.87885 - R5 2.05991 0.00001 0.00000 -0.00011 -0.00011 2.05980 - R6 2.05913 -0.00007 0.00000 0.00013 0.00013 2.05926 - R7 2.05906 0.00015 0.00000 0.00011 0.00011 2.05918 - R8 2.05958 -0.00003 0.00000 0.00012 0.00012 2.05970 - R9 2.05952 -0.00002 0.00000 0.00003 0.00003 2.05956 - R10 2.05763 0.00015 0.00000 0.00014 0.00014 2.05776 - A1 1.83832 0.00098 0.00000 0.01094 0.00862 1.84694 - A2 1.33052 -0.00096 0.00000 0.00029 -0.00205 1.32847 - A3 2.97054 -0.00018 0.00000 0.04401 0.04337 3.01391 - A4 1.94504 -0.00008 0.00000 -0.00045 -0.00045 1.94459 - A5 1.93847 -0.00003 0.00000 -0.00083 -0.00083 1.93764 - A6 1.93747 -0.00009 0.00000 -0.00044 -0.00044 1.93702 - A7 1.88081 0.00006 0.00000 0.00077 0.00077 1.88157 - A8 1.88184 0.00018 0.00000 0.00293 0.00293 1.88476 - A9 1.87743 -0.00003 0.00000 -0.00189 -0.00190 1.87553 - A10 1.94287 -0.00015 0.00000 -0.00122 -0.00122 1.94164 - A11 1.93876 0.00001 0.00000 0.00136 0.00136 1.94012 - A12 1.93213 0.00043 0.00000 0.00235 0.00235 1.93448 - A13 1.87973 0.00001 0.00000 -0.00132 -0.00132 1.87840 - A14 1.88576 -0.00006 0.00000 -0.00064 -0.00064 1.88512 - A15 1.88224 -0.00026 0.00000 -0.00067 -0.00067 1.88157 - A16 2.12573 0.00059 0.00000 0.03709 0.03709 2.16282 - D1 -1.70839 0.00011 0.00000 -0.11355 -0.11376 -1.82215 - D2 1.85625 -0.00010 0.00000 -0.09895 -0.09888 1.75737 - D3 0.10393 -0.00021 0.00000 -0.20134 -0.20141 -0.09748 - D4 1.09264 -0.00012 0.00000 -0.02586 -0.02586 1.06678 - D5 -1.00202 -0.00004 0.00000 -0.02429 -0.02428 -1.02631 - D6 -3.09271 0.00000 0.00000 -0.02590 -0.02590 -3.11861 - D7 -1.00466 -0.00012 0.00000 -0.02597 -0.02597 -1.03063 - D8 -3.09932 -0.00004 0.00000 -0.02440 -0.02440 -3.12372 - D9 1.09318 -0.00001 0.00000 -0.02601 -0.02601 1.06717 - D10 -3.09262 -0.00000 0.00000 -0.02275 -0.02275 -3.11537 - D11 1.09590 0.00008 0.00000 -0.02117 -0.02117 1.07472 - D12 -0.99479 0.00012 0.00000 -0.02279 -0.02279 -1.01758 - D13 -0.54358 0.00003 0.00000 0.01781 0.01781 -0.52577 - D14 1.58804 0.00008 0.00000 0.01735 0.01735 1.60539 - D15 -2.66784 -0.00007 0.00000 0.01512 0.01512 -2.65273 - Item Value Threshold Converged? - Maximum Force 0.000985 0.000450 NO - RMS Force 0.000271 0.000300 YES - Maximum Displacement 0.153915 0.001800 NO - RMS Displacement 0.041721 0.001200 NO - Predicted change in Energy=-4.028560D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:42:48 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.478340 -0.471769 -0.492134 - 2 8 0 1.343720 0.814104 -0.288860 - 3 6 0 -1.814236 0.107127 -0.367527 - 4 6 0 -1.547804 -0.397935 1.044827 - 5 1 0 -2.872858 0.044552 -0.619518 - 6 1 0 -1.261617 -0.477634 -1.102474 - 7 1 0 -1.503418 1.145923 -0.475573 - 8 1 0 -1.832799 -1.444656 1.150346 - 9 1 0 -2.113400 0.173826 1.780359 - 10 1 0 2.109133 -0.559407 -1.226861 - 11 1 0 -0.491680 -0.309703 1.294961 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308783 0.000000 - 3 C 3.345401 3.237080 0.000000 - 4 C 3.394886 3.407150 1.523424 0.000000 - 5 H 4.383576 4.298962 1.089998 2.172926 0.000000 - 6 H 2.807118 3.019657 1.089716 2.167754 1.761256 - 7 H 3.392357 2.872483 1.089669 2.167277 1.763265 - 8 H 3.822027 4.154947 2.170787 1.089945 2.536116 - 9 H 4.299025 4.079620 2.169645 1.089870 2.520495 - 10 H 0.972319 1.830911 4.071308 4.308112 5.055084 - 11 H 2.664761 2.672100 2.164895 1.088921 3.075831 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757103 0.000000 - 8 H 2.517256 3.076233 0.000000 - 9 H 3.075818 2.531063 1.759301 0.000000 - 10 H 3.374035 4.064863 4.687602 5.235532 0.000000 - 11 H 2.523628 2.505445 1.762848 1.760508 3.631276 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.46D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.658162 -0.291854 0.511729 - 2 8 0 -1.575250 0.239252 -0.681571 - 3 6 0 1.500725 0.759231 0.182543 - 4 6 0 1.646695 -0.723845 -0.133680 - 5 1 0 2.460326 1.207684 0.439739 - 6 1 0 0.824260 0.915027 1.022545 - 7 1 0 1.093468 1.301786 -0.670191 - 8 1 0 2.029040 -1.275120 0.725325 - 9 1 0 2.336812 -0.883444 -0.961982 - 10 1 0 -2.448178 0.099486 0.921769 - 11 1 0 0.687044 -1.156919 -0.411648 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7407636 2.7635058 2.6582668 - Leave Link 202 at Thu May 23 14:42:48 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.4411327392 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:42:48 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:42:48 2019, MaxMem= 671088640 cpu: 6.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:42:48 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.998304 -0.058067 0.003340 0.002353 Ang= -6.67 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652807260321 - Leave Link 401 at Thu May 23 14:42:49 2019, MaxMem= 671088640 cpu: 13.2 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.708272621323 - DIIS: error= 3.36D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.708272621323 IErMin= 1 ErrMin= 3.36D-03 - ErrMax= 3.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-03 BMatP= 8.42D-03 - IDIUse=3 WtCom= 9.66D-01 WtEn= 3.36D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.008 Goal= None Shift= 0.000 - Gap= 0.984 Goal= None Shift= 0.000 - GapD= 0.984 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.94D-04 MaxDP=4.74D-03 OVMax= 2.69D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711814868817 Delta-E= -0.003542247495 Rises=F Damp=F - DIIS: error= 1.08D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711814868817 IErMin= 2 ErrMin= 1.08D-03 - ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-04 BMatP= 8.42D-03 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 - Coeff-Com: -0.193D+00 0.119D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.191D+00 0.119D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.94D-05 MaxDP=1.82D-03 DE=-3.54D-03 OVMax= 1.23D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712152073012 Delta-E= -0.000337204195 Rises=F Damp=F - DIIS: error= 3.53D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712152073012 IErMin= 3 ErrMin= 3.53D-04 - ErrMax= 3.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-05 BMatP= 4.31D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.53D-03 - Coeff-Com: -0.350D-02-0.118D+00 0.112D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.349D-02-0.117D+00 0.112D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.26D-05 MaxDP=7.89D-04 DE=-3.37D-04 OVMax= 4.80D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.712184219139 Delta-E= -0.000032146127 Rises=F Damp=F - DIIS: error= 1.93D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712184219139 IErMin= 4 ErrMin= 1.93D-04 - ErrMax= 1.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 3.69D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 - Coeff-Com: 0.224D-01-0.200D+00 0.506D+00 0.672D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.224D-01-0.200D+00 0.505D+00 0.673D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.02D-05 MaxDP=4.44D-04 DE=-3.21D-05 OVMax= 2.41D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.712193907637 Delta-E= -0.000009688498 Rises=F Damp=F - DIIS: error= 1.44D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712193907637 IErMin= 5 ErrMin= 1.44D-04 - ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-06 BMatP= 1.98D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 - Coeff-Com: 0.789D-02-0.435D-01-0.409D-01 0.260D+00 0.816D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.787D-02-0.435D-01-0.408D-01 0.260D+00 0.816D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.57D-06 MaxDP=5.53D-04 DE=-9.69D-06 OVMax= 2.62D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.712220480442 Delta-E= -0.000026572805 Rises=F Damp=F - DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712220480442 IErMin= 1 ErrMin= 1.19D-04 - ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-06 BMatP= 3.54D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.57D-06 MaxDP=5.53D-04 DE=-2.66D-05 OVMax= 2.35D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712224100356 Delta-E= -0.000003619914 Rises=F Damp=F - DIIS: error= 1.03D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712224100356 IErMin= 2 ErrMin= 1.03D-04 - ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-06 BMatP= 3.54D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 - Coeff-Com: 0.472D+00 0.528D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.471D+00 0.529D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.64D-06 MaxDP=2.43D-04 DE=-3.62D-06 OVMax= 1.11D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712225853859 Delta-E= -0.000001753503 Rises=F Damp=F - DIIS: error= 9.57D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712225853859 IErMin= 3 ErrMin= 9.57D-05 - ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 3.17D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.235D+00 0.191D+00 0.104D+01 - Coeff: -0.235D+00 0.191D+00 0.104D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.17D-06 MaxDP=4.29D-04 DE=-1.75D-06 OVMax= 2.50D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712228852238 Delta-E= -0.000002998380 Rises=F Damp=F - DIIS: error= 7.96D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712228852238 IErMin= 4 ErrMin= 7.96D-05 - ErrMax= 7.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-07 BMatP= 1.32D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.276D+00-0.289D+00 0.271D-01 0.154D+01 - Coeff: -0.276D+00-0.289D+00 0.271D-01 0.154D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.14D-05 MaxDP=6.80D-04 DE=-3.00D-06 OVMax= 4.00D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712232561375 Delta-E= -0.000003709136 Rises=F Damp=F - DIIS: error= 5.60D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712232561375 IErMin= 5 ErrMin= 5.60D-05 - ErrMax= 5.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-07 BMatP= 7.95D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.198D+00-0.361D+00-0.130D+01 0.563D+00 0.190D+01 - Coeff: 0.198D+00-0.361D+00-0.130D+01 0.563D+00 0.190D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.10D-05 MaxDP=1.26D-03 DE=-3.71D-06 OVMax= 7.40D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712236281112 Delta-E= -0.000003719737 Rises=F Damp=F - DIIS: error= 1.60D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712236281112 IErMin= 6 ErrMin= 1.60D-05 - ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-08 BMatP= 4.40D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.660D-01 0.337D+00 0.944D+00-0.841D+00-0.135D+01 0.198D+01 - Coeff: -0.660D-01 0.337D+00 0.944D+00-0.841D+00-0.135D+01 0.198D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.58D-06 MaxDP=4.27D-04 DE=-3.72D-06 OVMax= 2.64D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712236674696 Delta-E= -0.000000393584 Rises=F Damp=F - DIIS: error= 4.28D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712236674696 IErMin= 7 ErrMin= 4.28D-06 - ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 6.22D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.289D-01 0.864D-01 0.245D+00-0.157D+00-0.394D+00 0.261D+00 - Coeff-Com: 0.988D+00 - Coeff: -0.289D-01 0.864D-01 0.245D+00-0.157D+00-0.394D+00 0.261D+00 - Coeff: 0.988D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.41D-06 MaxDP=7.85D-05 DE=-3.94D-07 OVMax= 4.90D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712236688520 Delta-E= -0.000000013824 Rises=F Damp=F - DIIS: error= 8.84D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712236688520 IErMin= 8 ErrMin= 8.84D-07 - ErrMax= 8.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-10 BMatP= 4.88D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.184D-02-0.198D-01-0.564D-01 0.667D-01 0.688D-01-0.181D+00 - Coeff-Com: 0.197D+00 0.923D+00 - Coeff: 0.184D-02-0.198D-01-0.564D-01 0.667D-01 0.688D-01-0.181D+00 - Coeff: 0.197D+00 0.923D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.91D-07 MaxDP=9.97D-06 DE=-1.38D-08 OVMax= 5.86D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712236689003 Delta-E= -0.000000000483 Rises=F Damp=F - DIIS: error= 4.74D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712236689003 IErMin= 9 ErrMin= 4.74D-07 - ErrMax= 4.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 6.35D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.337D-02-0.157D-01-0.424D-01 0.382D-01 0.637D-01-0.907D-01 - Coeff-Com: -0.420D-01 0.322D+00 0.764D+00 - Coeff: 0.337D-02-0.157D-01-0.424D-01 0.382D-01 0.637D-01-0.907D-01 - Coeff: -0.420D-01 0.322D+00 0.764D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.92D-08 MaxDP=9.07D-07 DE=-4.83D-10 OVMax= 5.21D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712236689041 Delta-E= -0.000000000038 Rises=F Damp=F - DIIS: error= 6.96D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712236689041 IErMin=10 ErrMin= 6.96D-08 - ErrMax= 6.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-12 BMatP= 1.03D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.184D-03-0.301D-03-0.142D-03-0.149D-02 0.248D-02 0.358D-02 - Coeff-Com: -0.218D-01-0.297D-01 0.121D+00 0.926D+00 - Coeff: 0.184D-03-0.301D-03-0.142D-03-0.149D-02 0.248D-02 0.358D-02 - Coeff: -0.218D-01-0.297D-01 0.121D+00 0.926D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.04D-09 MaxDP=2.87D-07 DE=-3.80D-11 OVMax= 1.59D-06 - - SCF Done: E(UM062X) = -230.712236689 A.U. after 15 cycles - NFock= 15 Conv=0.90D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294970892641D+02 PE=-7.860123081606D+02 EE= 2.033618494682D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 14:43:25 2019, MaxMem= 671088640 cpu: 503.5 elap: 36.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 9.04D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709190 working-precision words and 3277 shell-pairs - IPart= 0 NShTot= 3277 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461208 working-precision words and 3388 shell-pairs - PRISM was handed 33461208 working-precision words and 3388 shell-pairs - PRISM was handed 33461208 working-precision words and 3388 shell-pairs - PRISM was handed 33461208 working-precision words and 3388 shell-pairs - PRISM was handed 33461208 working-precision words and 3388 shell-pairs - PRISM was handed 33461208 working-precision words and 3388 shell-pairs - PRISM was handed 33461208 working-precision words and 3388 shell-pairs - PRISM was handed 33461208 working-precision words and 3388 shell-pairs - PRISM was handed 33461208 working-precision words and 3388 shell-pairs - PRISM was handed 33461208 working-precision words and 3388 shell-pairs - PRISM was handed 33461208 working-precision words and 3388 shell-pairs - PRISM was handed 33461208 working-precision words and 3388 shell-pairs - PRISM was handed 33461208 working-precision words and 3388 shell-pairs - PRISM was handed 33461208 working-precision words and 3388 shell-pairs - PRISM was handed 33461208 working-precision words and 3388 shell-pairs - PRISM was handed 33461208 working-precision words and 3388 shell-pairs - PRISM was handed 33461208 working-precision words and 3388 shell-pairs - PRISM was handed 33461208 working-precision words and 3388 shell-pairs - PRISM was handed 33461208 working-precision words and 3388 shell-pairs - PRISM was handed 33461208 working-precision words and 3388 shell-pairs - IPart= 4 NShTot= 180 NBatch= 37 AvBLen= 4.9 - IPart= 0 NShTot= 207 NBatch= 61 AvBLen= 3.4 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 1 NShTot= 202 NBatch= 56 AvBLen= 3.6 - IPart= 14 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 6 NShTot= 174 NBatch= 32 AvBLen= 5.4 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 2 NShTot= 194 NBatch= 49 AvBLen= 4.0 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 10 NShTot= 164 NBatch= 25 AvBLen= 6.6 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33474944 working-precision words and 3171 shell-pairs - PRISM was handed 33474944 working-precision words and 3171 shell-pairs - PRISM was handed 33474944 working-precision words and 3171 shell-pairs - PRISM was handed 33474944 working-precision words and 3171 shell-pairs - PRISM was handed 33474944 working-precision words and 3171 shell-pairs - PRISM was handed 33474944 working-precision words and 3171 shell-pairs - PRISM was handed 33474944 working-precision words and 3171 shell-pairs - PRISM was handed 33474944 working-precision words and 3171 shell-pairs - PRISM was handed 33474944 working-precision words and 3171 shell-pairs - PRISM was handed 33474944 working-precision words and 3171 shell-pairs - PRISM was handed 33474944 working-precision words and 3171 shell-pairs - PRISM was handed 33474944 working-precision words and 3171 shell-pairs - PRISM was handed 33474944 working-precision words and 3171 shell-pairs - PRISM was handed 33474944 working-precision words and 3171 shell-pairs - PRISM was handed 33474944 working-precision words and 3171 shell-pairs - PRISM was handed 33474944 working-precision words and 3171 shell-pairs - PRISM was handed 33474944 working-precision words and 3171 shell-pairs - PRISM was handed 33474944 working-precision words and 3171 shell-pairs - PRISM was handed 33474944 working-precision words and 3171 shell-pairs - PRISM was handed 33474944 working-precision words and 3171 shell-pairs - IPart= 5 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 3 NShTot= 1958 NBatch= 178 AvBLen= 11.0 - IPart= 18 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 17 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 16 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 7 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 19 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 4 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 0 NShTot= 2112 NBatch= 192 AvBLen= 11.0 - IPart= 8 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 12 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 13 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 1 NShTot= 2068 NBatch= 188 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -6.938231542523D-01 Y= 1.288718120719D-01 Z= 6.001303763618D-01 - I= 1 X= -1.051208398603D+00 Y= -5.669514076170D+00 Z= 7.974924523840D+00 - I= 2 X= -2.499784268796D+00 Y= 4.314628333262D+00 Z= -1.051161141332D+01 - I= 3 X= 2.590421672950D+00 Y= 2.492242363022D+00 Z= 6.483562820170D-01 - I= 4 X= 2.753282420770D+00 Y= -2.250390328012D+00 Z= -4.096179184492D-01 - I= 5 X= 2.638670934002D+00 Y= 1.465888052989D+00 Z= 7.236098314597D-01 - I= 6 X= -1.343023969403D+00 Y= 8.763977876179D-01 Z= 2.278523947866D+00 - I= 7 X= -7.903634771152D-01 Y= 1.820471809342D+00 Z= -2.080701509469D+00 - I= 8 X= 1.211119386854D+00 Y= -1.760755560286D+00 Z= 2.063028035122D+00 - I= 9 X= 1.962815140412D+00 Y= -7.761258388992D-01 Z= -2.124518125943D+00 - I= 10 X= -3.444993250107D+00 Y= 1.192700670222D+00 Z= 2.296520900174D+00 - I= 11 X= -2.026936190964D+00 Y= -1.705543213087D+00 Z= -8.585145532928D-01 - Leave Link 701 at Thu May 23 14:43:25 2019, MaxMem= 671088640 cpu: 5.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:43:25 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731520 working-precision words and 3282 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5387403 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471023 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471023 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471023 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471023 working-precision words and 3282 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471023 working-precision words and 3282 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471023 working-precision words and 3282 shell-pairs - PrismC was handed 33471023 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471023 working-precision words and 3282 shell-pairs - PrismC was handed 33471023 working-precision words and 3282 shell-pairs - PrismC was handed 33471023 working-precision words and 3282 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471023 working-precision words and 3282 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471023 working-precision words and 3282 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471023 working-precision words and 3282 shell-pairs - PrismC was handed 33471023 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471023 working-precision words and 3282 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471023 working-precision words and 3282 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471023 working-precision words and 3282 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471023 working-precision words and 3282 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471023 working-precision words and 3282 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471023 working-precision words and 3282 shell-pairs - IPart= 10 NShTot= 216497 NShNF= 216497 NShFF= 0 MinMC= 7 - NShCPU= 216497 NBCPU= 5031 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 353991 NShNF= 353991 NShFF= 0 MinMC= 7 - NShCPU= 353991 NBCPU= 8255 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 186354 NShNF= 186354 NShFF= 0 MinMC= 7 - NShCPU= 186354 NBCPU= 4604 AvBCPU= 40.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 179461 NShNF= 179461 NShFF= 0 MinMC= 7 - NShCPU= 179461 NBCPU= 4535 AvBCPU= 39.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 224140 NShNF= 224140 NShFF= 0 MinMC= 7 - NShCPU= 224140 NBCPU= 5036 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 226106 NShNF= 226106 NShFF= 0 MinMC= 7 - NShCPU= 226106 NBCPU= 4787 AvBCPU= 47.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 221430 NShNF= 221430 NShFF= 0 MinMC= 7 - NShCPU= 221430 NBCPU= 4719 AvBCPU= 46.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 217764 NShNF= 217764 NShFF= 0 MinMC= 7 - NShCPU= 217764 NBCPU= 5645 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 188815 NShNF= 188815 NShFF= 0 MinMC= 7 - NShCPU= 188815 NBCPU= 4951 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 192909 NShNF= 192909 NShFF= 0 MinMC= 7 - NShCPU= 192909 NBCPU= 4529 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 227472 NShNF= 227472 NShFF= 0 MinMC= 7 - NShCPU= 227472 NBCPU= 5258 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 209187 NShNF= 209187 NShFF= 0 MinMC= 7 - NShCPU= 209187 NBCPU= 5054 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 377285 NShNF= 377285 NShFF= 0 MinMC= 7 - NShCPU= 377285 NBCPU= 8593 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 201076 NShNF= 201076 NShFF= 0 MinMC= 7 - NShCPU= 201076 NBCPU= 4456 AvBCPU= 45.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 234437 NShNF= 234437 NShFF= 0 MinMC= 7 - NShCPU= 234437 NBCPU= 5401 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 197348 NShNF= 197348 NShFF= 0 MinMC= 7 - NShCPU= 197348 NBCPU= 4557 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 191544 NShNF= 191544 NShFF= 0 MinMC= 7 - NShCPU= 191544 NBCPU= 4373 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 192579 NShNF= 192579 NShFF= 0 MinMC= 7 - NShCPU= 192579 NBCPU= 4453 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 184905 NShNF= 184905 NShFF= 0 MinMC= 7 - NShCPU= 184905 NBCPU= 5068 AvBCPU= 36.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 109870 NShNF= 109870 NShFF= 0 MinMC= 7 - NShCPU= 109870 NBCPU= 2822 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5793793 LenVP= 33471024 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 14 10646 of 12362 points in 12 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9833 of 11034 points in 11 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 9791 of 11026 points in 11 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 11227 of 12236 points in 10 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9434 of 10072 points in 10 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 17084 of 18676 points in 18 batches and 101 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10276 of 11062 points in 9 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 8730 of 9510 points in 11 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9912 of 10606 points in 8 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10698 of 11652 points in 12 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 12289 of 14740 points in 14 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9359 of 10072 points in 10 batches and 42 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10581 of 11224 points in 8 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11227 of 11728 points in 9 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10609 of 11786 points in 12 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 12636 of 13900 points in 13 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 9347 of 10058 points in 10 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 16858 of 17686 points in 14 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11904 of 13458 points in 12 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 12480 of 14166 points in 15 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -6.938231542523D-01 Y= 1.288718120719D-01 Z= 6.001303763618D-01 - I= 1 X= -6.159506883607D-05 Y= 3.246283729750D-04 Z= 7.027604884247D-05 - I= 2 X= 1.625206108105D-04 Y= -4.329627080324D-05 Z= -1.967239258960D-04 - I= 3 X= 4.578385028875D-05 Y= 4.915620198842D-05 Z= 7.660644767915D-05 - I= 4 X= -1.069603304678D-04 Y= 3.083896067535D-05 Z= -5.198946062229D-05 - I= 5 X= 3.857098183069D-07 Y= -9.250895269819D-07 Z= 9.388556546530D-06 - I= 6 X= -1.790432955828D-05 Y= -3.002139248087D-06 Z= -3.971475845477D-05 - I= 7 X= -2.017392641318D-05 Y= -1.685965632436D-06 Z= -1.429284644239D-05 - I= 8 X= -1.827308037572D-05 Y= 1.731299809316D-05 Z= 1.552706173902D-05 - I= 9 X= 3.220218439748D-05 Y= -4.838941573360D-05 Z= 3.602846689832D-05 - I= 10 X= 1.039237864031D-05 Y= -2.642609197279D-04 Z= 1.645816465503D-04 - I= 11 X= -2.637799830119D-05 Y= -6.037673303583D-05 Z= -6.968723690648D-05 - Leave Link 703 at Thu May 23 14:43:30 2019, MaxMem= 671088640 cpu: 94.8 elap: 4.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-6.93823154D-01 1.28871812D-01 6.00130376D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000061595 0.000324628 0.000070276 - 2 8 0.000162521 -0.000043296 -0.000196724 - 3 6 0.000045784 0.000049156 0.000076606 - 4 6 -0.000106960 0.000030839 -0.000051989 - 5 1 0.000000386 -0.000000925 0.000009389 - 6 1 -0.000017904 -0.000003002 -0.000039715 - 7 1 -0.000020174 -0.000001686 -0.000014293 - 8 1 -0.000018273 0.000017313 0.000015527 - 9 1 0.000032202 -0.000048389 0.000036028 - 10 1 0.000010392 -0.000264261 0.000164582 - 11 1 -0.000026378 -0.000060377 -0.000069687 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000324628 RMS 0.000098622 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000029840 -0.000111933 0.000317328 - 2 8 0.000131598 -0.000133125 -0.000178738 - 3 6 0.000062196 0.000043614 0.000067901 - 4 6 -0.000098640 -0.000068509 0.000025906 - 5 1 0.000000785 0.000008521 0.000003990 - 6 1 -0.000020791 -0.000033739 -0.000018337 - 7 1 -0.000020865 -0.000012889 -0.000003558 - 8 1 -0.000012025 0.000002931 0.000026862 - 9 1 0.000020965 0.000058160 -0.000029231 - 10 1 -0.000047129 0.000277401 -0.000133628 - 11 1 -0.000045935 -0.000030432 -0.000078494 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000317328 RMS 0.000098622 - Final forces over variables, Energy=-2.30712237D+02: - 4.79331489D-04 6.36055100D-05 1.01798497D-04 5.95122010D-05 - 1.35285419D-05-7.29944844D-05 1.45315396D-04-2.67901192D-05 - -2.24529521D-05 1.51398472D-04 9.84780959D-04-9.57174832D-04 - -1.76150675D-04-7.86131813D-05-2.79979645D-05-9.22679153D-05 - 6.16436466D-05 1.81686015D-04-3.29939973D-05-1.45754268D-04 - 6.45366335D-06 4.28475794D-04 9.75785845D-06-5.76724833D-05 - -2.58040286D-04 5.89798968D-04 1.14363464D-04-1.00597784D-04 - -2.07228902D-04-1.16896043D-04-3.58382604D-05 1.16379224D-06 - -1.23114290D-04-4.20565082D-05-5.05445551D-06-2.02668566D-06 - 7.90310966D-05 1.16033149D-04 3.18872935D-05 8.06299950D-05 - -7.22985155D-05 - Leave Link 716 at Thu May 23 14:43:30 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000253570 RMS 0.000077710 - Search for a saddle point. - Step number 81 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 73 74 75 76 78 - 79 80 81 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00192 0.00023 0.00053 0.00214 0.00331 - Eigenvalues --- 0.01528 0.02494 0.03729 0.04520 0.04561 - Eigenvalues --- 0.04707 0.09057 0.11528 0.11918 0.12860 - Eigenvalues --- 0.13496 0.16182 0.17401 0.29850 0.33731 - Eigenvalues --- 0.33922 0.34302 0.34904 0.35159 0.36649 - Eigenvalues --- 0.48702 0.52870 - Eigenvectors required to have negative eigenvalues: - A3 R3 D3 D13 D14 - 1 -0.56138 -0.33810 -0.29183 0.29096 0.29056 - D15 D2 A16 A2 D1 - 1 0.28939 -0.27387 0.20088 0.16631 0.11415 - RFO step: Lambda0=2.253342834D-05 Lambda=-1.37541730D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.01095576 RMS(Int)= 0.00519765 - Iteration 2 RMS(Cart)= 0.00446162 RMS(Int)= 0.00071263 - Iteration 3 RMS(Cart)= 0.00032598 RMS(Int)= 0.00058027 - Iteration 4 RMS(Cart)= 0.00000222 RMS(Int)= 0.00058026 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058026 - ITry= 1 IFail=0 DXMaxC= 4.71D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47324 -0.00017 0.00000 0.00020 0.00020 2.47345 - R2 1.83742 0.00004 0.00000 -0.00005 -0.00005 1.83737 - R3 5.03567 0.00008 0.00000 0.04983 0.04983 5.08550 - R4 2.87885 -0.00005 0.00000 -0.00001 -0.00001 2.87884 - R5 2.05980 -0.00000 0.00000 0.00003 0.00003 2.05983 - R6 2.05926 0.00002 0.00000 -0.00009 -0.00009 2.05917 - R7 2.05918 -0.00002 0.00000 -0.00002 -0.00002 2.05916 - R8 2.05970 0.00000 0.00000 -0.00003 -0.00003 2.05967 - R9 2.05956 -0.00000 0.00000 0.00003 0.00003 2.05959 - R10 2.05776 0.00005 0.00000 0.00003 0.00003 2.05779 - A1 1.84694 -0.00022 0.00000 -0.00129 0.00130 1.84825 - A2 1.32847 0.00025 0.00000 -0.02611 -0.02355 1.30492 - A3 3.01391 -0.00014 0.00000 0.04237 0.04262 3.05653 - A4 1.94459 -0.00001 0.00000 0.00005 0.00005 1.94464 - A5 1.93764 0.00001 0.00000 -0.00005 -0.00005 1.93759 - A6 1.93702 0.00002 0.00000 -0.00002 -0.00002 1.93700 - A7 1.88157 -0.00001 0.00000 0.00021 0.00021 1.88178 - A8 1.88476 -0.00001 0.00000 -0.00018 -0.00018 1.88458 - A9 1.87553 0.00001 0.00000 0.00000 0.00000 1.87553 - A10 1.94164 0.00001 0.00000 0.00025 0.00025 1.94190 - A11 1.94012 -0.00003 0.00000 -0.00003 -0.00003 1.94009 - A12 1.93448 -0.00001 0.00000 -0.00050 -0.00050 1.93398 - A13 1.87840 0.00001 0.00000 0.00018 0.00018 1.87858 - A14 1.88512 0.00002 0.00000 0.00023 0.00023 1.88535 - A15 1.88157 -0.00002 0.00000 -0.00011 -0.00011 1.88145 - A16 2.16282 0.00023 0.00000 -0.01196 -0.01196 2.15086 - D1 -1.82215 0.00004 0.00000 0.12694 0.12671 -1.69545 - D2 1.75737 -0.00002 0.00000 0.03239 0.03193 1.78931 - D3 -0.09748 0.00001 0.00000 0.16740 0.16785 0.07037 - D4 1.06678 -0.00000 0.00000 -0.00671 -0.00671 1.06007 - D5 -1.02631 -0.00001 0.00000 -0.00709 -0.00709 -1.03339 - D6 -3.11861 0.00003 0.00000 -0.00659 -0.00659 -3.12520 - D7 -1.03063 0.00001 0.00000 -0.00697 -0.00697 -1.03760 - D8 -3.12372 0.00000 0.00000 -0.00735 -0.00735 -3.13106 - D9 1.06717 0.00005 0.00000 -0.00685 -0.00685 1.06032 - D10 -3.11537 -0.00001 0.00000 -0.00693 -0.00693 -3.12230 - D11 1.07472 -0.00002 0.00000 -0.00730 -0.00730 1.06742 - D12 -1.01758 0.00002 0.00000 -0.00681 -0.00681 -1.02438 - D13 -0.52577 0.00003 0.00000 -0.01325 -0.01325 -0.53901 - D14 1.60539 0.00005 0.00000 -0.01309 -0.01309 1.59229 - D15 -2.65273 0.00008 0.00000 -0.01283 -0.01283 -2.66555 - Item Value Threshold Converged? - Maximum Force 0.000254 0.000450 YES - RMS Force 0.000078 0.000300 YES - Maximum Displacement 0.047127 0.001800 NO - RMS Displacement 0.015489 0.001200 NO - Predicted change in Energy= 7.502098D-06 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:43:30 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.478433 -0.482598 -0.517072 - 2 8 0 1.347261 0.797974 -0.280167 - 3 6 0 -1.817211 0.108923 -0.365324 - 4 6 0 -1.551940 -0.394225 1.047925 - 5 1 0 -2.873557 0.032964 -0.623188 - 6 1 0 -1.252894 -0.467660 -1.097767 - 7 1 0 -1.519472 1.151824 -0.470510 - 8 1 0 -1.830162 -1.442806 1.152895 - 9 1 0 -2.123457 0.174063 1.781597 - 10 1 0 2.133530 -0.555467 -1.231842 - 11 1 0 -0.497150 -0.298564 1.300999 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308891 0.000000 - 3 C 3.351745 3.239741 0.000000 - 4 C 3.411772 3.404487 1.523417 0.000000 - 5 H 4.383707 4.303279 1.090015 2.172965 0.000000 - 6 H 2.792415 3.005180 1.089666 2.167675 1.761363 - 7 H 3.414812 2.894753 1.089659 2.167249 1.763152 - 8 H 3.828524 4.143764 2.170949 1.089930 2.533977 - 9 H 4.323043 4.084852 2.169632 1.089889 2.523004 - 10 H 0.972295 1.831859 4.098856 4.336592 5.078153 - 11 H 2.691131 2.665396 2.164541 1.088935 3.075665 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757056 0.000000 - 8 H 2.519847 3.076374 0.000000 - 9 H 3.075781 2.528400 1.759418 0.000000 - 10 H 3.390215 4.103522 4.710117 5.266400 0.000000 - 11 H 2.520679 2.507392 1.762992 1.760461 3.660842 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 3.77D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.667250 -0.262956 0.524890 - 2 8 0 -1.570739 0.205664 -0.693419 - 3 6 0 1.503043 0.763573 0.164791 - 4 6 0 1.651924 -0.726693 -0.114032 - 5 1 0 2.458311 1.216160 0.430800 - 6 1 0 0.810043 0.939984 0.986985 - 7 1 0 1.114433 1.286973 -0.708359 - 8 1 0 2.022094 -1.257811 0.762800 - 9 1 0 2.352770 -0.906331 -0.929142 - 10 1 0 -2.479047 0.123269 0.895258 - 11 1 0 0.695500 -1.165190 -0.394660 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7612580 2.7478664 2.6521020 - Leave Link 202 at Thu May 23 14:43:30 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.3480071986 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:43:30 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:43:31 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:43:31 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999872 0.015920 0.001369 0.000079 Ang= 1.83 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652884032859 - Leave Link 401 at Thu May 23 14:43:32 2019, MaxMem= 671088640 cpu: 16.0 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.711646138532 - DIIS: error= 1.24D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711646138532 IErMin= 1 ErrMin= 1.24D-03 - ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-03 BMatP= 1.54D-03 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.984 Goal= None Shift= 0.000 - GapD= 0.984 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=8.89D-05 MaxDP=2.54D-03 OVMax= 6.48D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.712150870663 Delta-E= -0.000504732131 Rises=F Damp=F - DIIS: error= 3.00D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712150870663 IErMin= 2 ErrMin= 3.00D-04 - ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-05 BMatP= 1.54D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 - Coeff-Com: -0.149D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.148D+00 0.115D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.78D-05 MaxDP=8.65D-04 DE=-5.05D-04 OVMax= 4.79D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712187767724 Delta-E= -0.000036897060 Rises=F Damp=F - DIIS: error= 1.88D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712187767724 IErMin= 3 ErrMin= 1.88D-04 - ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 6.17D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 - Coeff-Com: -0.723D-01 0.451D+00 0.621D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.722D-01 0.450D+00 0.622D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.23D-06 MaxDP=4.85D-04 DE=-3.69D-05 OVMax= 2.16D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -230.712195212694 Delta-E= -0.000007444971 Rises=F Damp=F - DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712195212694 IErMin= 1 ErrMin= 1.29D-04 - ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-06 BMatP= 9.89D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.23D-06 MaxDP=4.85D-04 DE=-7.44D-06 OVMax= 3.08D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.712199597000 Delta-E= -0.000004384306 Rises=F Damp=F - DIIS: error= 1.95D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712199597000 IErMin= 1 ErrMin= 1.29D-04 - ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 9.89D-06 - IDIUse=3 WtCom= 4.17D-01 WtEn= 5.83D-01 - Coeff-Com: 0.597D+00 0.403D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.249D+00 0.751D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.11D-06 MaxDP=5.06D-04 DE=-4.38D-06 OVMax= 2.02D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712203053096 Delta-E= -0.000003456095 Rises=F Damp=F - DIIS: error= 1.62D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712203053096 IErMin= 1 ErrMin= 1.29D-04 - ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 9.89D-06 - IDIUse=3 WtCom= 4.40D-01 WtEn= 5.60D-01 - Coeff-Com: -0.445D+00 0.565D+00 0.880D+00 - Coeff-En: 0.000D+00 0.154D+00 0.846D+00 - Coeff: -0.196D+00 0.335D+00 0.861D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.62D-06 MaxDP=5.59D-04 DE=-3.46D-06 OVMax= 2.73D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712208398756 Delta-E= -0.000005345660 Rises=F Damp=F - DIIS: error= 1.24D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712208398756 IErMin= 4 ErrMin= 1.24D-04 - ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-06 BMatP= 9.89D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 - Coeff-Com: 0.280D+00-0.227D+01-0.416D+00 0.340D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.280D+00-0.226D+01-0.416D+00 0.340D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.01D-05 MaxDP=1.69D-03 DE=-5.35D-06 OVMax= 1.05D-02 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712219312549 Delta-E= -0.000010913793 Rises=F Damp=F - DIIS: error= 4.48D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712219312549 IErMin= 5 ErrMin= 4.48D-05 - ErrMax= 4.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-07 BMatP= 7.09D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.179D+00-0.390D+00-0.362D+00 0.271D+00 0.130D+01 - Coeff: 0.179D+00-0.390D+00-0.362D+00 0.271D+00 0.130D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.41D-05 MaxDP=7.95D-04 DE=-1.09D-05 OVMax= 4.96D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712221234911 Delta-E= -0.000001922362 Rises=F Damp=F - DIIS: error= 1.79D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712221234911 IErMin= 6 ErrMin= 1.79D-05 - ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-08 BMatP= 2.75D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.575D-01 0.812D+00 0.475D-01-0.132D+01 0.460D+00 0.106D+01 - Coeff: -0.575D-01 0.812D+00 0.475D-01-0.132D+01 0.460D+00 0.106D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.80D-06 MaxDP=3.93D-04 DE=-1.92D-06 OVMax= 2.38D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712221536477 Delta-E= -0.000000301565 Rises=F Damp=F - DIIS: error= 4.72D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712221536477 IErMin= 7 ErrMin= 4.72D-06 - ErrMax= 4.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-09 BMatP= 7.83D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.232D-01 0.112D+00 0.465D-01-0.138D+00-0.126D+00 0.834D-01 - Coeff-Com: 0.104D+01 - Coeff: -0.232D-01 0.112D+00 0.465D-01-0.138D+00-0.126D+00 0.834D-01 - Coeff: 0.104D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.91D-07 MaxDP=5.18D-05 DE=-3.02D-07 OVMax= 3.01D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712221545682 Delta-E= -0.000000009206 Rises=F Damp=F - DIIS: error= 1.70D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712221545682 IErMin= 8 ErrMin= 1.70D-06 - ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-10 BMatP= 5.42D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.561D-02-0.114D+00-0.119D-02 0.192D+00-0.882D-01-0.157D+00 - Coeff-Com: 0.142D+00 0.102D+01 - Coeff: 0.561D-02-0.114D+00-0.119D-02 0.192D+00-0.882D-01-0.157D+00 - Coeff: 0.142D+00 0.102D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.06D-07 MaxDP=1.09D-05 DE=-9.21D-09 OVMax= 6.15D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712221546532 Delta-E= -0.000000000849 Rises=F Damp=F - DIIS: error= 5.04D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712221546532 IErMin= 9 ErrMin= 5.04D-07 - ErrMax= 5.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 8.64D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.471D-02-0.504D-01-0.666D-02 0.777D-01-0.103D-01-0.579D-01 - Coeff-Com: -0.857D-01 0.270D+00 0.859D+00 - Coeff: 0.471D-02-0.504D-01-0.666D-02 0.777D-01-0.103D-01-0.579D-01 - Coeff: -0.857D-01 0.270D+00 0.859D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.26D-08 MaxDP=2.01D-06 DE=-8.49D-10 OVMax= 8.73D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712221546603 Delta-E= -0.000000000071 Rises=F Damp=F - DIIS: error= 1.84D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712221546603 IErMin=10 ErrMin= 1.84D-07 - ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 1.33D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.346D-03 0.103D-01-0.195D-03-0.176D-01 0.929D-02 0.151D-01 - Coeff-Com: -0.225D-01-0.125D+00 0.126D+00 0.100D+01 - Coeff: -0.346D-03 0.103D-01-0.195D-03-0.176D-01 0.929D-02 0.151D-01 - Coeff: -0.225D-01-0.125D+00 0.126D+00 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.39D-08 MaxDP=3.93D-07 DE=-7.14D-11 OVMax= 2.82D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712221546611 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 3.85D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712221546611 IErMin=11 ErrMin= 3.85D-08 - ErrMax= 3.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-13 BMatP= 1.39D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.343D-03 0.424D-02 0.513D-03-0.661D-02 0.107D-02 0.516D-02 - Coeff-Com: 0.515D-02-0.293D-01-0.562D-01 0.653D-01 0.101D+01 - Coeff: -0.343D-03 0.424D-02 0.513D-03-0.661D-02 0.107D-02 0.516D-02 - Coeff: 0.515D-02-0.293D-01-0.562D-01 0.653D-01 0.101D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.90D-09 MaxDP=1.02D-07 DE=-8.41D-12 OVMax= 5.62D-07 - - SCF Done: E(UM062X) = -230.712221547 A.U. after 14 cycles - NFock= 14 Conv=0.39D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294965170319D+02 PE=-7.858298086997D+02 EE= 2.032730629226D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 14:44:10 2019, MaxMem= 671088640 cpu: 546.2 elap: 38.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.90D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709272 working-precision words and 3276 shell-pairs - IPart= 0 NShTot= 3276 NBatch= 60 AvBLen= 54.6 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - PRISM was handed 33461225 working-precision words and 3388 shell-pairs - IPart= 0 NShTot= 208 NBatch= 62 AvBLen= 3.4 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 1 NShTot= 202 NBatch= 56 AvBLen= 3.6 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 6 NShTot= 174 NBatch= 32 AvBLen= 5.4 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 4 NShTot= 180 NBatch= 37 AvBLen= 4.9 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 2 NShTot= 194 NBatch= 49 AvBLen= 4.0 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 10 NShTot= 164 NBatch= 25 AvBLen= 6.6 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475049 working-precision words and 3162 shell-pairs - PRISM was handed 33475049 working-precision words and 3162 shell-pairs - PRISM was handed 33475049 working-precision words and 3162 shell-pairs - PRISM was handed 33475049 working-precision words and 3162 shell-pairs - PRISM was handed 33475049 working-precision words and 3162 shell-pairs - PRISM was handed 33475049 working-precision words and 3162 shell-pairs - PRISM was handed 33475049 working-precision words and 3162 shell-pairs - PRISM was handed 33475049 working-precision words and 3162 shell-pairs - PRISM was handed 33475049 working-precision words and 3162 shell-pairs - PRISM was handed 33475049 working-precision words and 3162 shell-pairs - PRISM was handed 33475049 working-precision words and 3162 shell-pairs - PRISM was handed 33475049 working-precision words and 3162 shell-pairs - PRISM was handed 33475049 working-precision words and 3162 shell-pairs - PRISM was handed 33475049 working-precision words and 3162 shell-pairs - PRISM was handed 33475049 working-precision words and 3162 shell-pairs - PRISM was handed 33475049 working-precision words and 3162 shell-pairs - PRISM was handed 33475049 working-precision words and 3162 shell-pairs - PRISM was handed 33475049 working-precision words and 3162 shell-pairs - PRISM was handed 33475049 working-precision words and 3162 shell-pairs - PRISM was handed 33475049 working-precision words and 3162 shell-pairs - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 13 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 12 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 7 NShTot= 1771 NBatch= 161 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 0 NShTot= 2123 NBatch= 193 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 16 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 3 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 19 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 1 NShTot= 2057 NBatch= 187 AvBLen= 11.0 - IPart= 4 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.159832356299D-01 Y= 1.422915072877D-01 Z= 5.787841664548D-01 - I= 1 X= -1.064676253973D+00 Y= -5.156530146536D+00 Z= 8.308983346876D+00 - I= 2 X= -2.379998707549D+00 Y= 3.782628095165D+00 Z= -1.071504478440D+01 - I= 3 X= 2.579308864346D+00 Y= 2.505831937698D+00 Z= 5.841605087314D-01 - I= 4 X= 2.743217567451D+00 Y= -2.261230886898D+00 Z= -3.486633217712D-01 - I= 5 X= 2.623823589191D+00 Y= 1.478371040651D+00 Z= 7.397775035760D-01 - I= 6 X= -1.381765186334D+00 Y= 9.355850048369D-01 Z= 2.225488349559D+00 - I= 7 X= -7.461879574904D-01 Y= 1.771261454153D+00 Z= -2.143232601267D+00 - I= 8 X= 1.180889964121D+00 Y= -1.712989413615D+00 Z= 2.117709463981D+00 - I= 9 X= 1.987295737607D+00 Y= -8.258198653951D-01 Z= -2.080572744860D+00 - I= 10 X= -3.528897697290D+00 Y= 1.205130529108D+00 Z= 2.158858328766D+00 - I= 11 X= -2.013009920080D+00 Y= -1.722237749168D+00 Z= -8.474640491879D-01 - Leave Link 701 at Thu May 23 14:44:11 2019, MaxMem= 671088640 cpu: 5.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:44:11 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731631 working-precision words and 3281 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5384121 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471082 working-precision words and 3281 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471082 working-precision words and 3281 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471082 working-precision words and 3281 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471082 working-precision words and 3281 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471082 working-precision words and 3281 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471082 working-precision words and 3281 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471082 working-precision words and 3281 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471082 working-precision words and 3281 shell-pairs - PrismC was handed 33471082 working-precision words and 3281 shell-pairs - PrismC was handed 33471082 working-precision words and 3281 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471082 working-precision words and 3281 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471082 working-precision words and 3281 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471082 working-precision words and 3281 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471082 working-precision words and 3281 shell-pairs - PrismC was handed 33471082 working-precision words and 3281 shell-pairs - PrismC was handed 33471082 working-precision words and 3281 shell-pairs - PrismC was handed 33471082 working-precision words and 3281 shell-pairs - PrismC was handed 33471082 working-precision words and 3281 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471082 working-precision words and 3281 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471082 working-precision words and 3281 shell-pairs - IPart= 0 NShTot= 250925 NShNF= 250925 NShFF= 0 MinMC= 7 - NShCPU= 250925 NBCPU= 5266 AvBCPU= 47.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 285129 NShNF= 285129 NShFF= 0 MinMC= 7 - NShCPU= 285129 NBCPU= 6379 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 250407 NShNF= 250407 NShFF= 0 MinMC= 7 - NShCPU= 250407 NBCPU= 5919 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 194113 NShNF= 194113 NShFF= 0 MinMC= 7 - NShCPU= 194113 NBCPU= 4674 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 262729 NShNF= 262729 NShFF= 0 MinMC= 7 - NShCPU= 262729 NBCPU= 5366 AvBCPU= 49.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 219343 NShNF= 219343 NShFF= 0 MinMC= 7 - NShCPU= 219343 NBCPU= 5229 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 285319 NShNF= 285319 NShFF= 0 MinMC= 7 - NShCPU= 285319 NBCPU= 6315 AvBCPU= 45.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 239312 NShNF= 239312 NShFF= 0 MinMC= 7 - NShCPU= 239312 NBCPU= 5031 AvBCPU= 47.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 251630 NShNF= 251630 NShFF= 0 MinMC= 7 - NShCPU= 251630 NBCPU= 5740 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 178884 NShNF= 178884 NShFF= 0 MinMC= 7 - NShCPU= 178884 NBCPU= 4838 AvBCPU= 37.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 284077 NShNF= 284077 NShFF= 0 MinMC= 7 - NShCPU= 284077 NBCPU= 6405 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 165835 NShNF= 165835 NShFF= 0 MinMC= 7 - NShCPU= 165835 NBCPU= 4267 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 199001 NShNF= 199001 NShFF= 0 MinMC= 7 - NShCPU= 199001 NBCPU= 4901 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 145890 NShNF= 145890 NShFF= 0 MinMC= 7 - NShCPU= 145890 NBCPU= 3882 AvBCPU= 37.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 162666 NShNF= 162666 NShFF= 0 MinMC= 7 - NShCPU= 162666 NBCPU= 4274 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 205147 NShNF= 205147 NShFF= 0 MinMC= 7 - NShCPU= 205147 NBCPU= 4926 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 142424 NShNF= 142424 NShFF= 0 MinMC= 7 - NShCPU= 142424 NBCPU= 3918 AvBCPU= 36.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 215532 NShNF= 215532 NShFF= 0 MinMC= 7 - NShCPU= 215532 NBCPU= 5495 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 191125 NShNF= 191125 NShFF= 0 MinMC= 7 - NShCPU= 191125 NBCPU= 4945 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 194628 NShNF= 194628 NShFF= 0 MinMC= 7 - NShCPU= 194628 NBCPU= 4081 AvBCPU= 47.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5789697 LenVP= 33471083 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 17 11992 of 13366 points in 12 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 12946 of 15500 points in 16 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10066 of 11048 points in 11 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 11917 of 13100 points in 11 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10237 of 11680 points in 13 batches and 105 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 12391 of 14216 points in 15 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9851 of 10858 points in 9 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 9380 of 10142 points in 10 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10301 of 11006 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 12897 of 13514 points in 12 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10505 of 11280 points in 12 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 9719 of 10662 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10067 of 10838 points in 10 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11018 of 12038 points in 10 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 12636 of 14624 points in 12 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9912 of 10676 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11560 of 12332 points in 10 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 9543 of 10478 points in 9 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 16115 of 17362 points in 14 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11878 of 12334 points in 11 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.159832356299D-01 Y= 1.422915072877D-01 Z= 5.787841664548D-01 - I= 1 X= -3.419572638883D-04 Y= 4.290203000874D-04 Z= 1.632122916302D-04 - I= 2 X= 3.779034971041D-04 Y= -7.291802172471D-05 Z= -4.145794283232D-04 - I= 3 X= 9.686151573263D-06 Y= 2.853186668172D-05 Z= 4.814459966329D-05 - I= 4 X= -7.802940865886D-05 Y= 2.054531546136D-05 Z= -2.677260477640D-05 - I= 5 X= -1.097815857953D-05 Y= -7.202684455532D-07 Z= 3.495384405539D-05 - I= 6 X= -1.297347747298D-05 Y= 1.850267964976D-05 Z= -3.863035134888D-05 - I= 7 X= 1.520850358316D-05 Y= 4.566712822562D-06 Z= -1.941547765716D-05 - I= 8 X= -3.166853449255D-06 Y= 8.934090111934D-06 Z= 7.888515183296D-07 - I= 9 X= -3.655051494800D-07 Y= -3.357564630113D-05 Z= 9.800795761628D-06 - I= 10 X= 4.493376728210D-05 Y= -3.352449880802D-04 Z= 3.319456475896D-04 - I= 11 X= -2.612523251067D-07 Y= -6.764204028697D-05 Z= -8.944816805811D-05 - Leave Link 703 at Thu May 23 14:44:15 2019, MaxMem= 671088640 cpu: 84.8 elap: 4.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.15983236D-01 1.42291507D-01 5.78784166D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000341957 0.000429020 0.000163212 - 2 8 0.000377903 -0.000072918 -0.000414579 - 3 6 0.000009686 0.000028532 0.000048145 - 4 6 -0.000078029 0.000020545 -0.000026773 - 5 1 -0.000010978 -0.000000720 0.000034954 - 6 1 -0.000012973 0.000018503 -0.000038630 - 7 1 0.000015209 0.000004567 -0.000019415 - 8 1 -0.000003167 0.000008934 0.000000789 - 9 1 -0.000000366 -0.000033576 0.000009801 - 10 1 0.000044934 -0.000335245 0.000331946 - 11 1 -0.000000261 -0.000067642 -0.000089448 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000429020 RMS 0.000165195 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000205871 -0.000094292 0.000525697 - 2 8 0.000316147 -0.000296600 -0.000363434 - 3 6 0.000020107 0.000028386 0.000044897 - 4 6 -0.000071608 -0.000038918 0.000024188 - 5 1 -0.000008343 0.000029884 0.000019498 - 6 1 -0.000010326 -0.000043546 -0.000000309 - 7 1 0.000014494 -0.000018001 -0.000009746 - 8 1 -0.000000660 -0.000003944 0.000008630 - 9 1 -0.000008447 0.000025018 -0.000022941 - 10 1 -0.000021388 0.000456275 -0.000126299 - 11 1 -0.000024104 -0.000044261 -0.000100182 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000525697 RMS 0.000165195 - Final forces over variables, Energy=-2.30712222D+02: - -1.72166875D-04 4.47340832D-05 7.72442635D-05-4.59853651D-05 - -2.41641225D-06 2.00851090D-05-1.71796294D-05 3.50621232D-06 - -4.50071203D-07 5.10626881D-05-2.19311719D-04 2.53570024D-04 - -1.44650155D-04-8.54712782D-06 5.36414061D-06 1.63148478D-05 - -9.46081964D-06-1.16515188D-05 7.40420061D-06 1.40940395D-05 - -2.71899089D-05-9.09725799D-06 1.48004555D-05 2.40180519D-05 - -1.54865636D-05 2.29458229D-04 3.68390652D-05-2.36692358D-05 - 6.92554171D-06-2.27684700D-06-1.21945349D-05 3.13499030D-05 - 1.18288420D-05 1.91115409D-06 4.54555920D-05-1.17346755D-05 - -2.16523634D-05 2.18920745D-05 2.69128176D-05 5.43878937D-05 - 7.60908771D-05 - Leave Link 716 at Thu May 23 14:44:15 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000520986 RMS 0.000137198 - Search for a saddle point. - Step number 82 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 73 74 75 76 80 - 81 82 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00068 0.00005 0.00068 0.00209 0.00310 - Eigenvalues --- 0.01555 0.02486 0.03728 0.04520 0.04561 - Eigenvalues --- 0.04706 0.09056 0.11528 0.11918 0.12879 - Eigenvalues --- 0.13499 0.16182 0.17401 0.29851 0.33731 - Eigenvalues --- 0.33922 0.34302 0.34904 0.35159 0.36649 - Eigenvalues --- 0.48705 0.52874 - Eigenvectors required to have negative eigenvalues: - D1 D2 A3 D13 D14 - 1 -0.62281 0.41481 0.36028 -0.25737 -0.25350 - D15 A16 R3 D3 A2 - 1 -0.24980 -0.22894 0.22194 -0.11022 -0.04073 - RFO step: Lambda0=5.408331637D-05 Lambda=-6.56734386D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.04938267 RMS(Int)= 0.05449577 - Iteration 2 RMS(Cart)= 0.00432278 RMS(Int)= 0.01025149 - Iteration 3 RMS(Cart)= 0.00101964 RMS(Int)= 0.00066313 - Iteration 4 RMS(Cart)= 0.00001090 RMS(Int)= 0.00066309 - Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066309 - ITry= 1 IFail=0 DXMaxC= 1.37D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47345 -0.00039 0.00000 -0.00090 -0.00090 2.47254 - R2 1.83737 0.00004 0.00000 0.00029 0.00029 1.83766 - R3 5.08550 0.00004 0.00000 -0.02882 -0.02882 5.05668 - R4 2.87884 -0.00006 0.00000 0.00014 0.00014 2.87898 - R5 2.05983 0.00000 0.00000 -0.00002 -0.00002 2.05981 - R6 2.05917 0.00002 0.00000 0.00004 0.00004 2.05921 - R7 2.05916 -0.00001 0.00000 0.00006 0.00006 2.05922 - R8 2.05967 0.00001 0.00000 -0.00014 -0.00014 2.05952 - R9 2.05959 0.00000 0.00000 -0.00002 -0.00002 2.05957 - R10 2.05779 0.00005 0.00000 0.00006 0.00006 2.05785 - A1 1.84825 -0.00050 0.00000 0.00266 -0.00006 1.84818 - A2 1.30492 0.00052 0.00000 0.03425 0.03150 1.33642 - A3 3.05653 -0.00018 0.00000 0.00927 0.00766 3.06419 - A4 1.94464 -0.00001 0.00000 0.00010 0.00010 1.94474 - A5 1.93759 -0.00003 0.00000 0.00047 0.00047 1.93806 - A6 1.93700 0.00001 0.00000 -0.00092 -0.00092 1.93608 - A7 1.88178 0.00002 0.00000 -0.00043 -0.00043 1.88135 - A8 1.88458 -0.00000 0.00000 0.00023 0.00023 1.88481 - A9 1.87553 0.00001 0.00000 0.00057 0.00057 1.87610 - A10 1.94190 0.00000 0.00000 0.00109 0.00109 1.94299 - A11 1.94009 -0.00001 0.00000 -0.00113 -0.00114 1.93896 - A12 1.93398 -0.00002 0.00000 -0.00056 -0.00056 1.93342 - A13 1.87858 0.00001 0.00000 0.00086 0.00086 1.87944 - A14 1.88535 0.00003 0.00000 0.00097 0.00097 1.88632 - A15 1.88145 -0.00001 0.00000 -0.00121 -0.00121 1.88025 - A16 2.15086 0.00021 0.00000 -0.00856 -0.00856 2.14229 - D1 -1.69545 0.00003 0.00000 -0.45537 -0.45588 -2.15132 - D2 1.78931 -0.00002 0.00000 0.00693 0.00660 1.79590 - D3 0.07037 0.00001 0.00000 -0.44297 -0.44264 -0.37227 - D4 1.06007 0.00001 0.00000 0.01719 0.01719 1.07726 - D5 -1.03339 0.00001 0.00000 0.01613 0.01613 -1.01726 - D6 -3.12520 0.00004 0.00000 0.01877 0.01877 -3.10643 - D7 -1.03760 0.00002 0.00000 0.01735 0.01735 -1.02025 - D8 -3.13106 0.00001 0.00000 0.01629 0.01629 -3.11477 - D9 1.06032 0.00004 0.00000 0.01893 0.01893 1.07924 - D10 -3.12230 0.00001 0.00000 0.01693 0.01693 -3.10537 - D11 1.06742 0.00001 0.00000 0.01587 0.01587 1.08329 - D12 -1.02438 0.00004 0.00000 0.01851 0.01851 -1.00588 - D13 -0.53901 0.00003 0.00000 0.08103 0.08104 -0.45798 - D14 1.59229 0.00004 0.00000 0.08267 0.08267 1.67496 - D15 -2.66555 0.00006 0.00000 0.08356 0.08356 -2.58200 - Item Value Threshold Converged? - Maximum Force 0.000521 0.000450 NO - RMS Force 0.000137 0.000300 YES - Maximum Displacement 0.137497 0.001800 NO - RMS Displacement 0.050002 0.001200 NO - Predicted change in Energy=-1.657418D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:44:15 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.440003 -0.445007 -0.535562 - 2 8 0 1.371744 0.827293 -0.238005 - 3 6 0 -1.799928 0.089178 -0.370195 - 4 6 0 -1.556373 -0.401664 1.051348 - 5 1 0 -2.859854 0.065743 -0.623410 - 6 1 0 -1.270868 -0.530169 -1.094020 - 7 1 0 -1.446712 1.112508 -0.494539 - 8 1 0 -1.874093 -1.437051 1.173036 - 9 1 0 -2.106711 0.200633 1.773985 - 10 1 0 2.095379 -0.516517 -1.250419 - 11 1 0 -0.499206 -0.340518 1.305328 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308414 0.000000 - 3 C 3.287834 3.259109 0.000000 - 4 C 3.390934 3.427337 1.523493 0.000000 - 5 H 4.330976 4.316818 1.090005 2.173096 0.000000 - 6 H 2.769107 3.091741 1.089686 2.168094 1.761096 - 7 H 3.280344 2.844442 1.089692 2.166682 1.763320 - 8 H 3.858328 4.201637 2.171736 1.089853 2.541128 - 9 H 4.281360 4.066996 2.168882 1.089879 2.516530 - 10 H 0.972446 1.831516 4.039193 4.318173 5.028569 - 11 H 2.675879 2.691861 2.164231 1.088965 3.075343 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757465 0.000000 - 8 H 2.515125 3.076315 0.000000 - 9 H 3.075411 2.532453 1.759903 0.000000 - 10 H 3.369907 3.971333 4.741015 5.226747 0.000000 - 11 H 2.527508 2.499715 1.763576 1.759703 3.646189 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.47D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.627876 -0.179843 0.563684 - 2 8 0 -1.600773 0.088823 -0.716562 - 3 6 0 1.480625 0.780194 0.088914 - 4 6 0 1.661515 -0.725857 -0.052926 - 5 1 0 2.435585 1.283408 0.240362 - 6 1 0 0.840058 1.019140 0.937440 - 7 1 0 1.015434 1.201959 -0.801671 - 8 1 0 2.092995 -1.159888 0.848862 - 9 1 0 2.323779 -0.964751 -0.884897 - 10 1 0 -2.437468 0.236131 0.905996 - 11 1 0 0.705968 -1.213865 -0.238999 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7510822 2.7550517 2.6808704 - Leave Link 202 at Thu May 23 14:44:15 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.5185093314 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:44:15 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.15D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:44:15 2019, MaxMem= 671088640 cpu: 6.6 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:44:15 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.998394 0.056299 -0.005025 -0.003943 Ang= 6.50 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652815036656 - Leave Link 401 at Thu May 23 14:44:16 2019, MaxMem= 671088640 cpu: 14.3 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.708049409465 - DIIS: error= 3.28D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.708049409465 IErMin= 1 ErrMin= 3.28D-03 - ErrMax= 3.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-03 BMatP= 9.81D-03 - IDIUse=3 WtCom= 9.67D-01 WtEn= 3.28D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.984 Goal= None Shift= 0.000 - GapD= 0.984 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.06D-04 MaxDP=5.40D-03 OVMax= 2.53D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711894398091 Delta-E= -0.003844988626 Rises=F Damp=F - DIIS: error= 9.85D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711894398091 IErMin= 2 ErrMin= 9.85D-04 - ErrMax= 9.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-04 BMatP= 9.81D-03 - IDIUse=3 WtCom= 9.90D-01 WtEn= 9.85D-03 - Coeff-Com: -0.175D+00 0.117D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.173D+00 0.117D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.89D-05 MaxDP=1.93D-03 DE=-3.84D-03 OVMax= 1.10D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712194969277 Delta-E= -0.000300571186 Rises=F Damp=F - DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712194969277 IErMin= 3 ErrMin= 3.88D-04 - ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-05 BMatP= 4.48D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 - Coeff-Com: -0.572D-01 0.272D+00 0.785D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.569D-01 0.271D+00 0.786D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.91D-05 MaxDP=7.87D-04 DE=-3.01D-04 OVMax= 3.26D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.712213439114 Delta-E= -0.000018469837 Rises=F Damp=F - DIIS: error= 3.28D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712213439114 IErMin= 4 ErrMin= 3.28D-04 - ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-05 BMatP= 8.09D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 - Coeff-Com: 0.188D-01-0.202D+00 0.530D+00 0.653D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.187D-01-0.201D+00 0.529D+00 0.654D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.26D-05 MaxDP=5.16D-04 DE=-1.85D-05 OVMax= 2.44D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.712230509514 Delta-E= -0.000017070400 Rises=F Damp=F - DIIS: error= 9.60D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712230509514 IErMin= 5 ErrMin= 9.60D-05 - ErrMax= 9.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 6.68D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.511D-02-0.211D-01-0.966D-01-0.172D-01 0.113D+01 - Coeff: 0.511D-02-0.211D-01-0.966D-01-0.172D-01 0.113D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.28D-06 MaxDP=3.03D-04 DE=-1.71D-05 OVMax= 1.85D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.712215555832 Delta-E= 0.000014953682 Rises=F Damp=F - DIIS: error= 5.18D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712215555832 IErMin= 1 ErrMin= 5.18D-05 - ErrMax= 5.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 1.36D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.28D-06 MaxDP=3.03D-04 DE= 1.50D-05 OVMax= 1.25D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712216777888 Delta-E= -0.000001222057 Rises=F Damp=F - DIIS: error= 4.50D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712216777888 IErMin= 2 ErrMin= 4.50D-05 - ErrMax= 4.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-07 BMatP= 1.36D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.504D-01 0.950D+00 - Coeff: 0.504D-01 0.950D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.14D-06 MaxDP=1.73D-04 DE=-1.22D-06 OVMax= 1.04D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712217508900 Delta-E= -0.000000731012 Rises=F Damp=F - DIIS: error= 4.21D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712217508900 IErMin= 3 ErrMin= 4.21D-05 - ErrMax= 4.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-07 BMatP= 4.32D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.158D+00 0.243D+00 0.914D+00 - Coeff: -0.158D+00 0.243D+00 0.914D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.11D-06 MaxDP=1.83D-04 DE=-7.31D-07 OVMax= 1.07D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712218141969 Delta-E= -0.000000633069 Rises=F Damp=F - DIIS: error= 3.80D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712218141969 IErMin= 4 ErrMin= 3.80D-05 - ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 3.04D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.522D-01-0.592D+00 0.157D+00 0.149D+01 - Coeff: -0.522D-01-0.592D+00 0.157D+00 0.149D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.60D-06 MaxDP=3.11D-04 DE=-6.33D-07 OVMax= 1.95D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712219044378 Delta-E= -0.000000902408 Rises=F Damp=F - DIIS: error= 2.94D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712219044378 IErMin= 5 ErrMin= 2.94D-05 - ErrMax= 2.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 2.09D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.103D+00-0.748D+00-0.665D+00 0.132D+01 0.989D+00 - Coeff: 0.103D+00-0.748D+00-0.665D+00 0.132D+01 0.989D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.58D-06 MaxDP=3.74D-04 DE=-9.02D-07 OVMax= 2.30D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712219753393 Delta-E= -0.000000709016 Rises=F Damp=F - DIIS: error= 1.83D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712219753393 IErMin= 6 ErrMin= 1.83D-05 - ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-08 BMatP= 1.59D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.221D-01 0.480D+00 0.406D-01-0.110D+01-0.240D+00 0.180D+01 - Coeff: 0.221D-01 0.480D+00 0.406D-01-0.110D+01-0.240D+00 0.180D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.51D-06 MaxDP=3.11D-04 DE=-7.09D-07 OVMax= 1.94D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712220059360 Delta-E= -0.000000305966 Rises=F Damp=F - DIIS: error= 7.27D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712220059360 IErMin= 7 ErrMin= 7.27D-06 - ErrMax= 7.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-09 BMatP= 4.47D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.336D-01 0.373D+00 0.276D+00-0.732D+00-0.452D+00 0.350D+00 - Coeff-Com: 0.122D+01 - Coeff: -0.336D-01 0.373D+00 0.276D+00-0.732D+00-0.452D+00 0.350D+00 - Coeff: 0.122D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.86D-06 MaxDP=1.63D-04 DE=-3.06D-07 OVMax= 1.00D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712220108581 Delta-E= -0.000000049222 Rises=F Damp=F - DIIS: error= 7.70D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712220108581 IErMin= 8 ErrMin= 7.70D-07 - ErrMax= 7.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-10 BMatP= 8.54D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.257D-02-0.234D-01 0.956D-02 0.574D-01-0.390D-02-0.130D+00 - Coeff-Com: 0.673D-01 0.103D+01 - Coeff: -0.257D-02-0.234D-01 0.956D-02 0.574D-01-0.390D-02-0.130D+00 - Coeff: 0.673D-01 0.103D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.68D-07 MaxDP=1.50D-05 DE=-4.92D-08 OVMax= 9.06D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712220109152 Delta-E= -0.000000000571 Rises=F Damp=F - DIIS: error= 3.46D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712220109152 IErMin= 9 ErrMin= 3.46D-07 - ErrMax= 3.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-11 BMatP= 3.07D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.190D-02-0.389D-01-0.192D-01 0.812D-01 0.350D-01-0.767D-01 - Coeff-Com: -0.768D-01 0.369D+00 0.724D+00 - Coeff: 0.190D-02-0.389D-01-0.192D-01 0.812D-01 0.350D-01-0.767D-01 - Coeff: -0.768D-01 0.369D+00 0.724D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.67D-08 MaxDP=1.71D-06 DE=-5.71D-10 OVMax= 1.07D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712220109172 Delta-E= -0.000000000019 Rises=F Damp=F - DIIS: error= 7.78D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712220109172 IErMin=10 ErrMin= 7.78D-08 - ErrMax= 7.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-12 BMatP= 5.96D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.501D-03-0.388D-02-0.437D-02 0.779D-02 0.591D-02 0.117D-02 - Coeff-Com: -0.214D-01-0.447D-01 0.137D+00 0.922D+00 - Coeff: 0.501D-03-0.388D-02-0.437D-02 0.779D-02 0.591D-02 0.117D-02 - Coeff: -0.214D-01-0.447D-01 0.137D+00 0.922D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.12D-08 MaxDP=3.90D-07 DE=-1.95D-11 OVMax= 2.42D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.712220109179 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 2.31D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712220109179 IErMin=11 ErrMin= 2.31D-08 - ErrMax= 2.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-13 BMatP= 3.74D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.142D-03 0.373D-02 0.123D-02-0.748D-02-0.324D-02 0.887D-02 - Coeff-Com: 0.523D-02-0.454D-01-0.572D-01 0.124D+00 0.970D+00 - Coeff: -0.142D-03 0.373D-02 0.123D-02-0.748D-02-0.324D-02 0.887D-02 - Coeff: 0.523D-02-0.454D-01-0.572D-01 0.124D+00 0.970D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.17D-09 MaxDP=8.00D-08 DE=-7.45D-12 OVMax= 4.23D-07 - - SCF Done: E(UM062X) = -230.712220109 A.U. after 16 cycles - NFock= 16 Conv=0.32D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294974353693D+02 PE=-7.861692106499D+02 EE= 2.034410458400D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 14:44:57 2019, MaxMem= 671088640 cpu: 585.1 elap: 40.9 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.17D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709050 working-precision words and 3277 shell-pairs - IPart= 0 NShTot= 3277 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461107 working-precision words and 3391 shell-pairs - PRISM was handed 33461107 working-precision words and 3391 shell-pairs - PRISM was handed 33461107 working-precision words and 3391 shell-pairs - PRISM was handed 33461107 working-precision words and 3391 shell-pairs - PRISM was handed 33461107 working-precision words and 3391 shell-pairs - PRISM was handed 33461107 working-precision words and 3391 shell-pairs - PRISM was handed 33461107 working-precision words and 3391 shell-pairs - PRISM was handed 33461107 working-precision words and 3391 shell-pairs - PRISM was handed 33461107 working-precision words and 3391 shell-pairs - PRISM was handed 33461107 working-precision words and 3391 shell-pairs - PRISM was handed 33461107 working-precision words and 3391 shell-pairs - PRISM was handed 33461107 working-precision words and 3391 shell-pairs - PRISM was handed 33461107 working-precision words and 3391 shell-pairs - PRISM was handed 33461107 working-precision words and 3391 shell-pairs - PRISM was handed 33461107 working-precision words and 3391 shell-pairs - PRISM was handed 33461107 working-precision words and 3391 shell-pairs - PRISM was handed 33461107 working-precision words and 3391 shell-pairs - PRISM was handed 33461107 working-precision words and 3391 shell-pairs - PRISM was handed 33461107 working-precision words and 3391 shell-pairs - PRISM was handed 33461107 working-precision words and 3391 shell-pairs - IPart= 0 NShTot= 205 NBatch= 59 AvBLen= 3.5 - IPart= 1 NShTot= 202 NBatch= 56 AvBLen= 3.6 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 7 NShTot= 170 NBatch= 29 AvBLen= 5.9 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 11 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 2 NShTot= 194 NBatch= 49 AvBLen= 4.0 - IPart= 15 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 4 NShTot= 180 NBatch= 37 AvBLen= 4.9 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 14 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 6 NShTot= 175 NBatch= 34 AvBLen= 5.1 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 5 NShTot= 180 NBatch= 37 AvBLen= 4.9 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33474880 working-precision words and 3168 shell-pairs - PRISM was handed 33474880 working-precision words and 3168 shell-pairs - PRISM was handed 33474880 working-precision words and 3168 shell-pairs - PRISM was handed 33474880 working-precision words and 3168 shell-pairs - PRISM was handed 33474880 working-precision words and 3168 shell-pairs - PRISM was handed 33474880 working-precision words and 3168 shell-pairs - PRISM was handed 33474880 working-precision words and 3168 shell-pairs - PRISM was handed 33474880 working-precision words and 3168 shell-pairs - PRISM was handed 33474880 working-precision words and 3168 shell-pairs - PRISM was handed 33474880 working-precision words and 3168 shell-pairs - PRISM was handed 33474880 working-precision words and 3168 shell-pairs - PRISM was handed 33474880 working-precision words and 3168 shell-pairs - PRISM was handed 33474880 working-precision words and 3168 shell-pairs - PRISM was handed 33474880 working-precision words and 3168 shell-pairs - PRISM was handed 33474880 working-precision words and 3168 shell-pairs - PRISM was handed 33474880 working-precision words and 3168 shell-pairs - PRISM was handed 33474880 working-precision words and 3168 shell-pairs - PRISM was handed 33474880 working-precision words and 3168 shell-pairs - PRISM was handed 33474880 working-precision words and 3168 shell-pairs - PRISM was handed 33474880 working-precision words and 3168 shell-pairs - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 18 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 19 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 1 NShTot= 2035 NBatch= 185 AvBLen= 11.0 - IPart= 17 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 15 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 11 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 4 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 7 NShTot= 1771 NBatch= 161 AvBLen= 11.0 - IPart= 8 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 14 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 9 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 0 NShTot= 2145 NBatch= 195 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -6.944202014654D-01 Y= 2.148610438475D-01 Z= 5.793316075543D-01 - I= 1 X= -6.156076482613D-01 Y= -3.708927179756D+00 Z= 8.923087823951D+00 - I= 2 X= -2.904103633293D+00 Y= 2.028465938386D+00 Z= -1.120050238170D+01 - I= 3 X= 2.566137014795D+00 Y= 2.572709082616D+00 Z= 3.239586164796D-01 - I= 4 X= 2.783414117106D+00 Y= -2.259964970076D+00 Z= -1.390622088935D-01 - I= 5 X= 2.622391663746D+00 Y= 1.612062526078D+00 Z= 4.223572152171D-01 - I= 6 X= -1.275463312236D+00 Y= 1.096926173117D+00 Z= 2.235353131723D+00 - I= 7 X= -9.211377919857D-01 Y= 1.533955630472D+00 Z= -2.240939726281D+00 - I= 8 X= 1.337951274864D+00 Y= -1.472869873531D+00 Z= 2.209953416636D+00 - I= 9 X= 1.901083005131D+00 Y= -9.749958468393D-01 Z= -2.093680545111D+00 - I= 10 X= -3.490668983764D+00 Y= 1.428979315287D+00 Z= 2.109418659473D+00 - I= 11 X= -2.003995706102D+00 Y= -1.856340795753D+00 Z= -5.499440014957D-01 - Leave Link 701 at Thu May 23 14:44:57 2019, MaxMem= 671088640 cpu: 5.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:44:57 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731450 working-precision words and 3282 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5387403 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470981 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470981 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470981 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33470981 working-precision words and 3282 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470981 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470981 working-precision words and 3282 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470981 working-precision words and 3282 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470981 working-precision words and 3282 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470981 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33470981 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470981 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470981 working-precision words and 3282 shell-pairs - PrismC was handed 33470981 working-precision words and 3282 shell-pairs - PrismC was handed 33470981 working-precision words and 3282 shell-pairs - PrismC was handed 33470981 working-precision words and 3282 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470981 working-precision words and 3282 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470981 working-precision words and 3282 shell-pairs - PrismC was handed 33470981 working-precision words and 3282 shell-pairs - PrismC was handed 33470981 working-precision words and 3282 shell-pairs - PrismC was handed 33470981 working-precision words and 3282 shell-pairs - IPart= 8 NShTot= 286282 NShNF= 286282 NShFF= 0 MinMC= 7 - NShCPU= 286282 NBCPU= 6510 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 277743 NShNF= 277743 NShFF= 0 MinMC= 7 - NShCPU= 277743 NBCPU= 6138 AvBCPU= 45.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 269304 NShNF= 269304 NShFF= 0 MinMC= 7 - NShCPU= 269304 NBCPU= 6374 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 265398 NShNF= 265398 NShFF= 0 MinMC= 7 - NShCPU= 265398 NBCPU= 6315 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 279985 NShNF= 279985 NShFF= 0 MinMC= 7 - NShCPU= 279985 NBCPU= 6510 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 236930 NShNF= 236930 NShFF= 0 MinMC= 7 - NShCPU= 236930 NBCPU= 4538 AvBCPU= 52.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 222077 NShNF= 222077 NShFF= 0 MinMC= 7 - NShCPU= 222077 NBCPU= 4636 AvBCPU= 47.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 123954 NShNF= 123954 NShFF= 0 MinMC= 7 - NShCPU= 123954 NBCPU= 3281 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 248826 NShNF= 248826 NShFF= 0 MinMC= 7 - NShCPU= 248826 NBCPU= 6200 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 128026 NShNF= 128026 NShFF= 0 MinMC= 7 - NShCPU= 128026 NBCPU= 3150 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 124090 NShNF= 124090 NShFF= 0 MinMC= 7 - NShCPU= 124090 NBCPU= 3198 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 224193 NShNF= 224193 NShFF= 0 MinMC= 7 - NShCPU= 224193 NBCPU= 5008 AvBCPU= 44.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 201824 NShNF= 201824 NShFF= 0 MinMC= 7 - NShCPU= 201824 NBCPU= 5459 AvBCPU= 37.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 262040 NShNF= 262040 NShFF= 0 MinMC= 7 - NShCPU= 262040 NBCPU= 6000 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 185788 NShNF= 185788 NShFF= 0 MinMC= 7 - NShCPU= 185788 NBCPU= 4380 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 173990 NShNF= 173990 NShFF= 0 MinMC= 7 - NShCPU= 173990 NBCPU= 5266 AvBCPU= 33.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 186019 NShNF= 186019 NShFF= 0 MinMC= 7 - NShCPU= 186019 NBCPU= 4249 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 261371 NShNF= 261371 NShFF= 0 MinMC= 7 - NShCPU= 261371 NBCPU= 6361 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 188278 NShNF= 188278 NShFF= 0 MinMC= 7 - NShCPU= 188278 NBCPU= 4557 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 190508 NShNF= 190508 NShFF= 0 MinMC= 7 - NShCPU= 190508 NBCPU= 4177 AvBCPU= 45.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5794817 LenVP= 33470982 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 4 10946 of 12242 points in 13 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 12288 of 14088 points in 14 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10684 of 11870 points in 13 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 8704 of 9482 points in 10 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9408 of 10072 points in 10 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 9662 of 10802 points in 10 batches and 29 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 6566 of 7108 points in 7 batches and 36 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9365 of 9974 points in 9 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 13253 of 14012 points in 14 batches and 80 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 18365 of 20924 points in 17 batches and 114 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11465 of 12242 points in 10 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10811 of 11610 points in 11 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10308 of 12030 points in 13 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11862 of 12910 points in 11 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 13304 of 15142 points in 14 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10249 of 11048 points in 9 batches and 36 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10195 of 11140 points in 10 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10688 of 11258 points in 9 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 12310 of 13240 points in 13 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 14296 of 15558 points in 12 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -6.944202014654D-01 Y= 2.148610438475D-01 Z= 5.793316075543D-01 - I= 1 X= -4.709284037574D-05 Y= 4.534114525776D-04 Z= -2.870924112148D-04 - I= 2 X= 1.628933015936D-04 Y= -1.490424173989D-04 Z= -7.429645888379D-05 - I= 3 X= -1.211501817950D-04 Y= -3.461557360174D-05 Z= -1.039210000012D-04 - I= 4 X= 7.089593979170D-05 Y= -1.473675111714D-04 Z= 2.352287144294D-04 - I= 5 X= -2.744940609611D-05 Y= 2.664181745171D-05 Z= 3.035279445313D-05 - I= 6 X= 8.010159973360D-05 Y= 6.987154375304D-05 Z= 6.129362451102D-05 - I= 7 X= -7.089200249333D-05 Y= -4.376913252213D-05 Z= -2.255330006218D-05 - I= 8 X= -5.040786340116D-05 Y= -7.651136347597D-06 Z= 9.112459348426D-06 - I= 9 X= -5.400376591247D-06 Y= 3.513253473442D-05 Z= -1.067861928172D-05 - I= 10 X= -1.908412007667D-05 Y= -2.055052722838D-04 Z= 3.684047468862D-04 - I= 11 X= 2.758594968721D-05 Y= 2.893694794448D-06 Z= -2.058505503202D-04 - Leave Link 703 at Thu May 23 14:45:01 2019, MaxMem= 671088640 cpu: 80.7 elap: 4.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-6.94420201D-01 2.14861044D-01 5.79331608D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000047093 0.000453411 -0.000287092 - 2 8 0.000162893 -0.000149042 -0.000074296 - 3 6 -0.000121150 -0.000034616 -0.000103921 - 4 6 0.000070896 -0.000147368 0.000235229 - 5 1 -0.000027449 0.000026642 0.000030353 - 6 1 0.000080102 0.000069872 0.000061294 - 7 1 -0.000070892 -0.000043769 -0.000022553 - 8 1 -0.000050408 -0.000007651 0.000009112 - 9 1 -0.000005400 0.000035133 -0.000010679 - 10 1 -0.000019084 -0.000205505 0.000368405 - 11 1 0.000027586 0.000002894 -0.000205851 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000453411 RMS 0.000146023 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000072256 -0.000447745 0.000290732 - 2 8 0.000113771 0.000006861 -0.000203167 - 3 6 -0.000128528 -0.000091907 -0.000041340 - 4 6 0.000033453 0.000279968 -0.000050741 - 5 1 -0.000018312 0.000014489 0.000042887 - 6 1 0.000097709 0.000035173 0.000065353 - 7 1 -0.000080726 -0.000009480 -0.000029043 - 8 1 -0.000050328 0.000006778 0.000010181 - 9 1 0.000004201 -0.000024309 0.000027729 - 10 1 -0.000065721 0.000416471 -0.000023472 - 11 1 0.000022224 -0.000186300 -0.000089119 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000447745 RMS 0.000146023 - Final forces over variables, Energy=-2.30712220D+02: - -3.87363215D-04 4.49560932D-05 3.76449155D-05-5.60075714D-05 - 1.38570314D-06 1.71847784D-05-1.20806843D-05 5.51427845D-06 - 1.43623236D-06 4.86216235D-05-4.98550508D-04 5.20986212D-04 - -1.79616789D-04-1.08709162D-05-2.52529809D-05 1.30628618D-05 - 1.53649441D-05-2.64968160D-06 1.17492147D-05 1.13339084D-06 - -1.36980660D-05-1.56779236D-05 8.22071292D-06 2.91423663D-05 - -7.56989634D-06 2.13411299D-04 2.58073249D-05-1.70957860D-05 - 5.29870796D-06 1.03804597D-05 8.42288454D-06 3.74166808D-05 - 1.53233981D-05 1.33658230D-05 4.23596192D-05 8.56372217D-06 - 6.60614704D-06 3.55999433D-05 2.73027263D-05 3.79708719D-05 - 5.87197540D-05 - Leave Link 716 at Thu May 23 14:45:01 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000478293 RMS 0.000119521 - Search for a saddle point. - Step number 83 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 73 74 75 76 77 - 78 79 81 82 83 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00024 0.00006 0.00132 0.00308 0.00395 - Eigenvalues --- 0.01542 0.02565 0.03729 0.04521 0.04562 - Eigenvalues --- 0.04719 0.09056 0.11528 0.11918 0.13148 - Eigenvalues --- 0.13680 0.16183 0.17424 0.29851 0.33731 - Eigenvalues --- 0.33922 0.34302 0.34905 0.35159 0.36652 - Eigenvalues --- 0.48742 0.52913 - Eigenvectors required to have negative eigenvalues: - D1 D14 D15 D13 D3 - 1 -0.53402 -0.43207 -0.43051 -0.42961 -0.27986 - D2 A3 A16 R3 A2 - 1 0.21476 0.15810 -0.05851 0.05848 -0.03946 - RFO step: Lambda0=1.006653130D-05 Lambda=-3.42164515D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.06287947 RMS(Int)= 0.00257275 - Iteration 2 RMS(Cart)= 0.00310187 RMS(Int)= 0.00006169 - Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00006153 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006153 - ITry= 1 IFail=0 DXMaxC= 1.69D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47254 -0.00005 0.00000 0.00054 0.00054 2.47308 - R2 1.83766 -0.00006 0.00000 -0.00022 -0.00022 1.83744 - R3 5.05668 0.00005 0.00000 -0.02328 -0.02328 5.03340 - R4 2.87898 -0.00003 0.00000 -0.00037 -0.00037 2.87862 - R5 2.05981 0.00001 0.00000 0.00002 0.00002 2.05983 - R6 2.05921 -0.00002 0.00000 0.00019 0.00019 2.05940 - R7 2.05922 -0.00003 0.00000 -0.00032 -0.00032 2.05890 - R8 2.05952 0.00001 0.00000 0.00019 0.00019 2.05971 - R9 2.05957 0.00000 0.00000 -0.00003 -0.00003 2.05954 - R10 2.05785 0.00012 0.00000 -0.00002 -0.00002 2.05782 - A1 1.84818 -0.00029 0.00000 -0.00510 -0.00535 1.84283 - A2 1.33642 0.00025 0.00000 0.01026 0.01000 1.34643 - A3 3.06419 0.00008 0.00000 0.00366 0.00350 3.06769 - A4 1.94474 -0.00005 0.00000 -0.00005 -0.00005 1.94468 - A5 1.93806 -0.00008 0.00000 -0.00097 -0.00097 1.93710 - A6 1.93608 0.00008 0.00000 0.00097 0.00097 1.93706 - A7 1.88135 0.00009 0.00000 0.00114 0.00114 1.88249 - A8 1.88481 -0.00003 0.00000 -0.00021 -0.00021 1.88460 - A9 1.87610 -0.00001 0.00000 -0.00089 -0.00089 1.87521 - A10 1.94299 -0.00009 0.00000 -0.00096 -0.00096 1.94203 - A11 1.93896 -0.00003 0.00000 0.00159 0.00159 1.94055 - A12 1.93342 0.00030 0.00000 -0.00049 -0.00049 1.93293 - A13 1.87944 0.00000 0.00000 -0.00056 -0.00056 1.87888 - A14 1.88632 -0.00010 0.00000 -0.00124 -0.00124 1.88508 - A15 1.88025 -0.00009 0.00000 0.00167 0.00167 1.88191 - A16 2.14229 0.00048 0.00000 0.03040 0.03040 2.17269 - D1 -2.15132 0.00005 0.00000 -0.11307 -0.11306 -2.26438 - D2 1.79590 -0.00010 0.00000 -0.04741 -0.04739 1.74852 - D3 -0.37227 -0.00001 0.00000 -0.15789 -0.15792 -0.53018 - D4 1.07726 -0.00004 0.00000 -0.00931 -0.00931 1.06795 - D5 -1.01726 0.00004 0.00000 -0.00903 -0.00903 -1.02629 - D6 -3.10643 -0.00003 0.00000 -0.01184 -0.01184 -3.11827 - D7 -1.02025 -0.00007 0.00000 -0.01006 -0.01006 -1.03031 - D8 -3.11477 0.00001 0.00000 -0.00978 -0.00978 -3.12455 - D9 1.07924 -0.00006 0.00000 -0.01260 -0.01260 1.06665 - D10 -3.10537 -0.00006 0.00000 -0.00895 -0.00895 -3.11432 - D11 1.08329 0.00001 0.00000 -0.00867 -0.00867 1.07462 - D12 -1.00588 -0.00005 0.00000 -0.01149 -0.01149 -1.01736 - D13 -0.45798 0.00002 0.00000 -0.08197 -0.08197 -0.53994 - D14 1.67496 0.00002 0.00000 -0.08427 -0.08427 1.59069 - D15 -2.58200 -0.00007 0.00000 -0.08470 -0.08470 -2.66670 - Item Value Threshold Converged? - Maximum Force 0.000478 0.000450 NO - RMS Force 0.000120 0.000300 YES - Maximum Displacement 0.169148 0.001800 NO - RMS Displacement 0.064152 0.001200 NO - Predicted change in Energy=-1.193192D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:45:02 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.481801 -0.472782 -0.498043 - 2 8 0 1.351147 0.818163 -0.327515 - 3 6 0 -1.829139 0.112978 -0.364116 - 4 6 0 -1.549061 -0.400036 1.042587 - 5 1 0 -2.889374 0.046666 -0.608316 - 6 1 0 -1.278404 -0.463853 -1.106807 - 7 1 0 -1.524645 1.153952 -0.467633 - 8 1 0 -1.826658 -1.449212 1.143402 - 9 1 0 -2.111590 0.163626 1.786661 - 10 1 0 2.160503 -0.578023 -1.186309 - 11 1 0 -0.491199 -0.307050 1.283633 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308697 0.000000 - 3 C 3.365022 3.257736 0.000000 - 4 C 3.400728 3.431092 1.523299 0.000000 - 5 H 4.403311 4.319268 1.090013 2.172893 0.000000 - 6 H 2.826553 3.027441 1.089785 2.167307 1.761916 - 7 H 3.418465 2.898718 1.089523 2.167081 1.763054 - 8 H 3.820164 4.171694 2.170957 1.089951 2.536835 - 9 H 4.305502 4.109587 2.169836 1.089863 2.520822 - 10 H 0.972329 1.828092 4.131674 4.331342 5.121091 - 11 H 2.663562 2.693722 2.163697 1.088954 3.075033 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756835 0.000000 - 8 H 2.516934 3.076217 0.000000 - 9 H 3.075725 2.531224 1.759606 0.000000 - 10 H 3.441720 4.134798 4.699359 5.257317 0.000000 - 11 H 2.521603 2.503891 1.762852 1.760750 3.633946 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 2.45D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.661314 -0.321805 0.494188 - 2 8 0 -1.589431 0.290018 -0.660451 - 3 6 0 1.515879 0.749789 0.210467 - 4 6 0 1.651396 -0.720830 -0.162839 - 5 1 0 2.477902 1.180197 0.488659 - 6 1 0 0.836408 0.877646 1.052847 - 7 1 0 1.116625 1.328448 -0.621885 - 8 1 0 2.024681 -1.308817 0.675566 - 9 1 0 2.343582 -0.854017 -0.994067 - 10 1 0 -2.485689 -0.009530 0.904449 - 11 1 0 0.688807 -1.133387 -0.461233 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7525979 2.7405842 2.6253075 - Leave Link 202 at Thu May 23 14:45:02 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.1965391975 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:45:02 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:45:02 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:45:02 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.995282 -0.096850 0.003160 0.004938 Ang= -11.14 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652826326572 - Leave Link 401 at Thu May 23 14:45:03 2019, MaxMem= 671088640 cpu: 16.1 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.704650212270 - DIIS: error= 4.84D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.704650212270 IErMin= 1 ErrMin= 4.84D-03 - ErrMax= 4.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-02 BMatP= 1.66D-02 - IDIUse=3 WtCom= 9.52D-01 WtEn= 4.84D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.009 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.62D-04 MaxDP=7.65D-03 OVMax= 3.54D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711537253035 Delta-E= -0.006887040765 Rises=F Damp=F - DIIS: error= 1.60D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711537253035 IErMin= 2 ErrMin= 1.60D-03 - ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-04 BMatP= 1.66D-02 - IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 - Coeff-Com: -0.188D+00 0.119D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.185D+00 0.119D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.25D-05 MaxDP=2.95D-03 DE=-6.89D-03 OVMax= 1.61D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712128656063 Delta-E= -0.000591403028 Rises=F Damp=F - DIIS: error= 4.52D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712128656063 IErMin= 3 ErrMin= 4.52D-04 - ErrMax= 4.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-05 BMatP= 8.25D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.52D-03 - Coeff-Com: -0.337D-01 0.869D-01 0.947D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.335D-01 0.865D-01 0.947D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.59D-05 MaxDP=8.81D-04 DE=-5.91D-04 OVMax= 5.45D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.712162483574 Delta-E= -0.000033827512 Rises=F Damp=F - DIIS: error= 4.44D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712162483574 IErMin= 4 ErrMin= 4.44D-04 - ErrMax= 4.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-05 BMatP= 9.22D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.44D-03 - Coeff-Com: 0.189D-01-0.195D+00 0.593D+00 0.584D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.188D-01-0.195D+00 0.590D+00 0.585D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.36D-05 MaxDP=6.07D-04 DE=-3.38D-05 OVMax= 2.76D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.712184002902 Delta-E= -0.000021519327 Rises=F Damp=F - DIIS: error= 1.47D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712184002902 IErMin= 5 ErrMin= 1.47D-04 - ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-06 BMatP= 9.22D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 - Coeff-Com: 0.913D-02-0.558D-01-0.152D-01 0.148D+00 0.914D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.911D-02-0.558D-01-0.151D-01 0.148D+00 0.914D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.70D-06 MaxDP=2.39D-04 DE=-2.15D-05 OVMax= 1.74D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.712216460906 Delta-E= -0.000032458004 Rises=F Damp=F - DIIS: error= 5.79D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712216460906 IErMin= 1 ErrMin= 5.79D-05 - ErrMax= 5.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 2.06D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.70D-06 MaxDP=2.39D-04 DE=-3.25D-05 OVMax= 6.74D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712217362093 Delta-E= -0.000000901187 Rises=F Damp=F - DIIS: error= 3.73D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712217362093 IErMin= 2 ErrMin= 3.73D-05 - ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-07 BMatP= 2.06D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.304D+00 0.696D+00 - Coeff: 0.304D+00 0.696D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.83D-06 MaxDP=1.03D-04 DE=-9.01D-07 OVMax= 3.55D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712217656783 Delta-E= -0.000000294690 Rises=F Damp=F - DIIS: error= 2.70D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712217656783 IErMin= 3 ErrMin= 2.70D-05 - ErrMax= 2.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 8.18D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.991D-01 0.314D+00 0.786D+00 - Coeff: -0.991D-01 0.314D+00 0.786D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.62D-06 MaxDP=7.41D-05 DE=-2.95D-07 OVMax= 4.35D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712217877827 Delta-E= -0.000000221044 Rises=F Damp=F - DIIS: error= 2.20D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712217877827 IErMin= 4 ErrMin= 2.20D-05 - ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 3.30D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.128D+00-0.549D-02 0.402D+00 0.731D+00 - Coeff: -0.128D+00-0.549D-02 0.402D+00 0.731D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.28D-06 MaxDP=7.15D-05 DE=-2.21D-07 OVMax= 4.02D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712218010811 Delta-E= -0.000000132985 Rises=F Damp=F - DIIS: error= 1.82D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712218010811 IErMin= 5 ErrMin= 1.82D-05 - ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-08 BMatP= 1.26D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.394D-01-0.153D+00-0.369D+00 0.287D-01 0.145D+01 - Coeff: 0.394D-01-0.153D+00-0.369D+00 0.287D-01 0.145D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.12D-06 MaxDP=1.21D-04 DE=-1.33D-07 OVMax= 7.24D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712218166462 Delta-E= -0.000000155650 Rises=F Damp=F - DIIS: error= 1.26D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712218166462 IErMin= 6 ErrMin= 1.26D-05 - ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 4.32D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.108D-01 0.203D+00 0.362D+00-0.251D+00-0.189D+01 0.259D+01 - Coeff: -0.108D-01 0.203D+00 0.362D+00-0.251D+00-0.189D+01 0.259D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.64D-06 MaxDP=1.44D-04 DE=-1.56D-07 OVMax= 9.28D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712218299090 Delta-E= -0.000000132629 Rises=F Damp=F - DIIS: error= 7.46D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712218299090 IErMin= 7 ErrMin= 7.46D-06 - ErrMax= 7.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-09 BMatP= 2.06D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.341D-01 0.172D+00 0.379D+00-0.906D-01-0.166D+01 0.520D+00 - Coeff-Com: 0.171D+01 - Coeff: -0.341D-01 0.172D+00 0.379D+00-0.906D-01-0.166D+01 0.520D+00 - Coeff: 0.171D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.34D-06 MaxDP=1.82D-04 DE=-1.33D-07 OVMax= 1.18D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712218377031 Delta-E= -0.000000077941 Rises=F Damp=F - DIIS: error= 1.47D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712218377031 IErMin= 8 ErrMin= 1.47D-06 - ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-10 BMatP= 8.83D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.566D-02-0.965D-04 0.164D-01 0.277D-01 0.301D-03-0.381D+00 - Coeff-Com: 0.356D+00 0.986D+00 - Coeff: -0.566D-02-0.965D-04 0.164D-01 0.277D-01 0.301D-03-0.381D+00 - Coeff: 0.356D+00 0.986D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.54D-07 MaxDP=4.08D-05 DE=-7.79D-08 OVMax= 2.65D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712218380737 Delta-E= -0.000000003706 Rises=F Damp=F - DIIS: error= 4.66D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712218380737 IErMin= 9 ErrMin= 4.66D-07 - ErrMax= 4.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 9.03D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.354D-02-0.262D-01-0.522D-01 0.234D-01 0.259D+00-0.210D+00 - Coeff-Com: -0.154D+00 0.353D+00 0.804D+00 - Coeff: 0.354D-02-0.262D-01-0.522D-01 0.234D-01 0.259D+00-0.210D+00 - Coeff: -0.154D+00 0.353D+00 0.804D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.30D-07 MaxDP=6.71D-06 DE=-3.71D-09 OVMax= 4.47D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712218380869 Delta-E= -0.000000000132 Rises=F Damp=F - DIIS: error= 7.45D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712218380869 IErMin=10 ErrMin= 7.45D-08 - ErrMax= 7.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-12 BMatP= 1.49D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.260D-03-0.106D-03-0.465D-03-0.191D-02-0.142D-02 0.264D-01 - Coeff-Com: -0.251D-01-0.572D-01 0.140D-01 0.105D+01 - Coeff: 0.260D-03-0.106D-03-0.465D-03-0.191D-02-0.142D-02 0.264D-01 - Coeff: -0.251D-01-0.572D-01 0.140D-01 0.105D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.21D-08 MaxDP=4.57D-07 DE=-1.32D-10 OVMax= 2.98D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.712218380873 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 3.10D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712218380873 IErMin=11 ErrMin= 3.10D-08 - ErrMax= 3.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-13 BMatP= 4.19D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.282D-03 0.249D-02 0.516D-02-0.295D-02-0.252D-01 0.263D-01 - Coeff-Com: 0.856D-02-0.440D-01-0.741D-01 0.160D+00 0.944D+00 - Coeff: -0.282D-03 0.249D-02 0.516D-02-0.295D-02-0.252D-01 0.263D-01 - Coeff: 0.856D-02-0.440D-01-0.741D-01 0.160D+00 0.944D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.23D-09 MaxDP=8.66D-08 DE=-4.49D-12 OVMax= 4.02D-07 - - SCF Done: E(UM062X) = -230.712218381 A.U. after 16 cycles - NFock= 16 Conv=0.32D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294979552600D+02 PE=-7.855286506457D+02 EE= 2.031219378072D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:45:42 2019, MaxMem= 671088640 cpu: 533.7 elap: 39.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.23D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709368 working-precision words and 3275 shell-pairs - IPart= 0 NShTot= 3275 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - PRISM was handed 33461283 working-precision words and 3388 shell-pairs - IPart= 0 NShTot= 208 NBatch= 62 AvBLen= 3.4 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 5 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 1 NShTot= 201 NBatch= 56 AvBLen= 3.6 - IPart= 4 NShTot= 181 NBatch= 38 AvBLen= 4.8 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 10 NShTot= 164 NBatch= 25 AvBLen= 6.6 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475107 working-precision words and 3163 shell-pairs - PRISM was handed 33475107 working-precision words and 3163 shell-pairs - PRISM was handed 33475107 working-precision words and 3163 shell-pairs - PRISM was handed 33475107 working-precision words and 3163 shell-pairs - PRISM was handed 33475107 working-precision words and 3163 shell-pairs - PRISM was handed 33475107 working-precision words and 3163 shell-pairs - PRISM was handed 33475107 working-precision words and 3163 shell-pairs - PRISM was handed 33475107 working-precision words and 3163 shell-pairs - PRISM was handed 33475107 working-precision words and 3163 shell-pairs - PRISM was handed 33475107 working-precision words and 3163 shell-pairs - PRISM was handed 33475107 working-precision words and 3163 shell-pairs - PRISM was handed 33475107 working-precision words and 3163 shell-pairs - PRISM was handed 33475107 working-precision words and 3163 shell-pairs - PRISM was handed 33475107 working-precision words and 3163 shell-pairs - PRISM was handed 33475107 working-precision words and 3163 shell-pairs - PRISM was handed 33475107 working-precision words and 3163 shell-pairs - PRISM was handed 33475107 working-precision words and 3163 shell-pairs - PRISM was handed 33475107 working-precision words and 3163 shell-pairs - PRISM was handed 33475107 working-precision words and 3163 shell-pairs - PRISM was handed 33475107 working-precision words and 3163 shell-pairs - IPart= 0 NShTot= 2134 NBatch= 194 AvBLen= 11.0 - IPart= 2 NShTot= 2002 NBatch= 182 AvBLen= 11.0 - IPart= 3 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 4 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 16 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 7 NShTot= 1771 NBatch= 161 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 1 NShTot= 2090 NBatch= 190 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.176900100516D-01 Y= 5.217358927294D-02 Z= 5.915471229034D-01 - I= 1 X= -8.304024155935D-01 Y= -5.997923621905D+00 Z= 7.663111662023D+00 - I= 2 X= -2.545050522452D+00 Y= 5.046526370209D+00 Z= -1.016977354757D+01 - I= 3 X= 2.569325765286D+00 Y= 2.450069578069D+00 Z= 7.379537605873D-01 - I= 4 X= 2.731155796113D+00 Y= -2.248679448711D+00 Z= -5.006555856239D-01 - I= 5 X= 2.640038532132D+00 Y= 1.418190169302D+00 Z= 7.858409824057D-01 - I= 6 X= -1.349987228574D+00 Y= 7.954449524245D-01 Z= 2.304848229543D+00 - I= 7 X= -7.651191610199D-01 Y= 1.907860167994D+00 Z= -2.013376122571D+00 - I= 8 X= 1.186982834460D+00 Y= -1.847713893646D+00 Z= 1.997596069762D+00 - I= 9 X= 1.961078022673D+00 Y= -7.064091376808D-01 Z= -2.146560178355D+00 - I= 10 X= -3.564783242939D+00 Y= 8.219344538802D-01 Z= 2.278801305527D+00 - I= 11 X= -2.033238380086D+00 Y= -1.639299589937D+00 Z= -9.377865757312D-01 - Leave Link 701 at Thu May 23 14:45:43 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:45:43 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731796 working-precision words and 3278 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5374281 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471158 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471158 working-precision words and 3278 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471158 working-precision words and 3278 shell-pairs - PrismC was handed 33471158 working-precision words and 3278 shell-pairs - PrismC was handed 33471158 working-precision words and 3278 shell-pairs - PrismC was handed 33471158 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471158 working-precision words and 3278 shell-pairs - PrismC was handed 33471158 working-precision words and 3278 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471158 working-precision words and 3278 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471158 working-precision words and 3278 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471158 working-precision words and 3278 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471158 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471158 working-precision words and 3278 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471158 working-precision words and 3278 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471158 working-precision words and 3278 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471158 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471158 working-precision words and 3278 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471158 working-precision words and 3278 shell-pairs - PrismC was handed 33471158 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471158 working-precision words and 3278 shell-pairs - IPart= 18 NShTot= 268679 NShNF= 268679 NShFF= 0 MinMC= 7 - NShCPU= 268679 NBCPU= 5517 AvBCPU= 48.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 357323 NShNF= 357323 NShFF= 0 MinMC= 7 - NShCPU= 357323 NBCPU= 7866 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 195701 NShNF= 195701 NShFF= 0 MinMC= 7 - NShCPU= 195701 NBCPU= 5231 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 198111 NShNF= 198111 NShFF= 0 MinMC= 7 - NShCPU= 198111 NBCPU= 4755 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 193858 NShNF= 193858 NShFF= 0 MinMC= 7 - NShCPU= 193858 NBCPU= 4871 AvBCPU= 39.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 196243 NShNF= 196243 NShFF= 0 MinMC= 7 - NShCPU= 196243 NBCPU= 4855 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 199799 NShNF= 199799 NShFF= 0 MinMC= 7 - NShCPU= 199799 NBCPU= 4910 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 209997 NShNF= 209997 NShFF= 0 MinMC= 7 - NShCPU= 209997 NBCPU= 4892 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 229383 NShNF= 229383 NShFF= 0 MinMC= 7 - NShCPU= 229383 NBCPU= 4954 AvBCPU= 46.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 167228 NShNF= 167228 NShFF= 0 MinMC= 7 - NShCPU= 167228 NBCPU= 4144 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 192429 NShNF= 192429 NShFF= 0 MinMC= 7 - NShCPU= 192429 NBCPU= 4452 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 189980 NShNF= 189980 NShFF= 0 MinMC= 7 - NShCPU= 189980 NBCPU= 4174 AvBCPU= 45.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 206200 NShNF= 206200 NShFF= 0 MinMC= 7 - NShCPU= 206200 NBCPU= 5150 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 202775 NShNF= 202775 NShFF= 0 MinMC= 7 - NShCPU= 202775 NBCPU= 4650 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 175813 NShNF= 175813 NShFF= 0 MinMC= 7 - NShCPU= 175813 NBCPU= 4625 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 198026 NShNF= 198026 NShFF= 0 MinMC= 7 - NShCPU= 198026 NBCPU= 4436 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 244316 NShNF= 244316 NShFF= 0 MinMC= 7 - NShCPU= 244316 NBCPU= 5180 AvBCPU= 47.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 354841 NShNF= 354841 NShFF= 0 MinMC= 7 - NShCPU= 354841 NBCPU= 8169 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 140530 NShNF= 140530 NShFF= 0 MinMC= 7 - NShCPU= 140530 NBCPU= 3926 AvBCPU= 35.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 191591 NShNF= 191591 NShFF= 0 MinMC= 7 - NShCPU= 191591 NBCPU= 4803 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5780481 LenVP= 33471159 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 4 10922 of 12172 points in 10 batches and 92 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 7562 of 8920 points in 10 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10435 of 12304 points in 12 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10054 of 10606 points in 8 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10604 of 12102 points in 11 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 9801 of 10290 points in 8 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10973 of 11792 points in 10 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10299 of 11456 points in 11 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 11382 of 12516 points in 12 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11841 of 12888 points in 13 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10358 of 10704 points in 9 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10210 of 10852 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 9412 of 10058 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10387 of 10634 points in 10 batches and 39 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 21561 of 24884 points in 26 batches and 144 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10779 of 11576 points in 9 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10104 of 11384 points in 11 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10003 of 11020 points in 11 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 17130 of 18984 points in 17 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11161 of 11912 points in 11 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.176900100516D-01 Y= 5.217358927294D-02 Z= 5.915471229034D-01 - I= 1 X= 3.861647400593D-04 Y= -7.172968273750D-05 Z= -2.202694184383D-05 - I= 2 X= -2.483726138003D-04 Y= 8.585656583016D-06 Z= 2.872857799474D-04 - I= 3 X= 4.591141911092D-05 Y= -4.243162976980D-06 Z= 1.029498302862D-05 - I= 4 X= 4.335628193175D-05 Y= -1.901129550275D-05 Z= 2.483066536274D-05 - I= 5 X= 2.382149808344D-05 Y= 1.968517161055D-06 Z= -6.925489874832D-05 - I= 6 X= -6.623750062706D-05 Y= -4.231015756095D-05 Z= -1.884228487858D-05 - I= 7 X= -1.439386139412D-05 Y= -8.573320999794D-07 Z= 2.181481213315D-05 - I= 8 X= -2.081736096948D-05 Y= 1.411895469117D-05 Z= 3.069950157664D-05 - I= 9 X= 2.735818279254D-05 Y= -2.961455501671D-05 Z= 2.346149974342D-05 - I= 10 X= -1.263109992786D-04 Y= 8.189414046067D-05 Z= -2.525713134127D-04 - I= 11 X= -5.047978588690D-05 Y= 6.119891698919D-05 Z= -3.569180289287D-05 - Leave Link 703 at Thu May 23 14:45:47 2019, MaxMem= 671088640 cpu: 97.6 elap: 4.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.17690010D-01 5.21735893D-02 5.91547123D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000386165 -0.000071730 -0.000022027 - 2 8 -0.000248373 0.000008586 0.000287286 - 3 6 0.000045911 -0.000004243 0.000010295 - 4 6 0.000043356 -0.000019011 0.000024831 - 5 1 0.000023821 0.000001969 -0.000069255 - 6 1 -0.000066238 -0.000042310 -0.000018842 - 7 1 -0.000014394 -0.000000857 0.000021815 - 8 1 -0.000020817 0.000014119 0.000030700 - 9 1 0.000027358 -0.000029615 0.000023461 - 10 1 -0.000126311 0.000081894 -0.000252571 - 11 1 -0.000050480 0.000061199 -0.000035692 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000386165 RMS 0.000112073 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000351359 0.000050740 -0.000169488 - 2 8 -0.000212879 0.000214805 0.000229864 - 3 6 0.000043956 0.000014384 -0.000009633 - 4 6 0.000038900 0.000034414 -0.000012657 - 5 1 0.000017657 -0.000056757 -0.000042830 - 6 1 -0.000076243 0.000002697 -0.000026688 - 7 1 -0.000012255 0.000017485 0.000015096 - 8 1 -0.000013833 0.000016096 0.000033537 - 9 1 0.000020652 0.000037918 -0.000017653 - 10 1 -0.000121533 -0.000264500 -0.000041507 - 11 1 -0.000035781 -0.000067281 0.000041958 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000351359 RMS 0.000112073 - Final forces over variables, Energy=-2.30712218D+02: - -4.78530336D-05-5.62601003D-05 4.66026532D-05-3.26638526D-05 - 7.11373309D-06-1.85827215D-05-2.91051340D-05 1.08064137D-05 - 1.63504980D-06 1.18184986D-04-2.93619206D-04 2.47056098D-04 - 7.60253116D-05-4.70713355D-05-7.82042224D-05 7.60634985D-05 - 9.16370346D-05-3.35370973D-05-6.06121557D-06-9.11781384D-05 - -2.90602016D-05 3.01864196D-04 3.84633469D-06-1.04526821D-04 - -9.13335004D-05 4.78292982D-04 4.92888231D-05-9.56234585D-05 - -1.19178105D-05-3.87353398D-05 3.71433265D-05-2.83400849D-05 - -7.02244499D-05 5.65421644D-06-5.98291950D-05-6.13025451D-05 - 1.45761212D-05-5.09072903D-05 1.73232173D-05 2.46231843D-05 - -7.22938666D-05 - Leave Link 716 at Thu May 23 14:45:48 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000406967 RMS 0.000098112 - Search for a saddle point. - Step number 84 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 48 74 77 78 79 - 83 84 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00026 -0.00004 0.00153 0.00310 0.00451 - Eigenvalues --- 0.01502 0.02559 0.03728 0.04521 0.04562 - Eigenvalues --- 0.04712 0.09056 0.11528 0.11918 0.13212 - Eigenvalues --- 0.13741 0.16183 0.17411 0.29850 0.33731 - Eigenvalues --- 0.33922 0.34302 0.34905 0.35159 0.36650 - Eigenvalues --- 0.48754 0.52927 - Eigenvectors required to have negative eigenvalues: - D1 D13 D14 D15 D2 - 1 -0.56230 -0.40573 -0.40427 -0.40418 0.33431 - D3 A16 A3 R3 A2 - 1 -0.20356 -0.13891 0.09917 0.08799 -0.04069 - Eigenvalue 2 is -3.98D-05 should be greater than 0.000000 Eigenvector: - D3 D1 D15 D14 D13 - 1 -0.65342 -0.51765 0.30350 0.30102 0.30049 - D2 A3 R3 A16 A1 - 1 -0.15329 0.05344 -0.05137 0.04892 -0.01960 - RFO step: Lambda0=1.772014472D-05 Lambda=-5.27845531D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.01143055 RMS(Int)= 0.29477953 - New curvilinear step failed, DQL= 4.38D+00 SP=-8.20D-02. - ITry= 1 IFail=1 DXMaxC= 2.83D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01121392 RMS(Int)= 0.26469467 - Iteration 2 RMS(Cart)= 0.00806535 RMS(Int)= 0.25966800 - Iteration 3 RMS(Cart)= 0.00788998 RMS(Int)= 0.25474027 - New curvilinear step failed, DQL= 4.40D+00 SP=-6.37D-02. - ITry= 2 IFail=1 DXMaxC= 6.66D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01103466 RMS(Int)= 0.23460541 - Iteration 2 RMS(Cart)= 0.00821402 RMS(Int)= 0.22948563 - Iteration 3 RMS(Cart)= 0.00804488 RMS(Int)= 0.22447613 - Iteration 4 RMS(Cart)= 0.00789957 RMS(Int)= 0.21956690 - Iteration 5 RMS(Cart)= 0.00777405 RMS(Int)= 0.21474964 - Iteration 6 RMS(Cart)= 0.00766493 RMS(Int)= 0.21001748 - Iteration 7 RMS(Cart)= 0.00756972 RMS(Int)= 0.20536469 - Iteration 8 RMS(Cart)= 0.00748625 RMS(Int)= 0.20078649 - Iteration 9 RMS(Cart)= 0.00741281 RMS(Int)= 0.19627891 - New curvilinear step failed, DQL= 4.42D+00 SP=-2.58D-02. - ITry= 3 IFail=1 DXMaxC= 1.74D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.01089447 RMS(Int)= 0.20451220 - Iteration 2 RMS(Cart)= 0.00908488 RMS(Int)= 0.19885419 - Iteration 3 RMS(Cart)= 0.00891666 RMS(Int)= 0.19332472 - Iteration 4 RMS(Cart)= 0.00877506 RMS(Int)= 0.18791259 - Iteration 5 RMS(Cart)= 0.00865564 RMS(Int)= 0.18260873 - Iteration 6 RMS(Cart)= 0.00855485 RMS(Int)= 0.17740593 - Iteration 7 RMS(Cart)= 0.00847024 RMS(Int)= 0.17229836 - Iteration 8 RMS(Cart)= 0.00839975 RMS(Int)= 0.16728146 - Iteration 9 RMS(Cart)= 0.00834213 RMS(Int)= 0.16235165 - Iteration 10 RMS(Cart)= 0.00788071 RMS(Int)= 0.15751977 - Iteration 11 RMS(Cart)= 0.00729230 RMS(Int)= 0.15277952 - Iteration 12 RMS(Cart)= 0.00674819 RMS(Int)= 0.14811164 - Iteration 13 RMS(Cart)= 0.00624624 RMS(Int)= 0.14349738 - Iteration 14 RMS(Cart)= 0.00578510 RMS(Int)= 0.13891740 - Iteration 15 RMS(Cart)= 0.00536310 RMS(Int)= 0.13435139 - Iteration 16 RMS(Cart)= 0.00497909 RMS(Int)= 0.12977681 - Iteration 17 RMS(Cart)= 0.00463222 RMS(Int)= 0.12516748 - Iteration 18 RMS(Cart)= 0.00432360 RMS(Int)= 0.12048969 - Iteration 19 RMS(Cart)= 0.00405228 RMS(Int)= 0.11570162 - Iteration 20 RMS(Cart)= 0.00382497 RMS(Int)= 0.11073948 - Iteration 21 RMS(Cart)= 0.00364905 RMS(Int)= 0.10550585 - Iteration 22 RMS(Cart)= 0.00354031 RMS(Int)= 0.09983765 - Iteration 23 RMS(Cart)= 0.00352584 RMS(Int)= 0.09344325 - Iteration 24 RMS(Cart)= 0.00366006 RMS(Int)= 0.08573833 - Iteration 25 RMS(Cart)= 0.00400645 RMS(Int)= 0.07552077 - Iteration 26 RMS(Cart)= 0.00461620 RMS(Int)= 0.06012515 - Iteration 27 RMS(Cart)= 0.00528406 RMS(Int)= 0.03408665 - Iteration 28 RMS(Cart)= 0.00504461 RMS(Int)= 0.00514697 - Iteration 29 RMS(Cart)= 0.00148937 RMS(Int)= 0.00460719 - Iteration 30 RMS(Cart)= 0.00000507 RMS(Int)= 0.00460551 - Iteration 31 RMS(Cart)= 0.00000025 RMS(Int)= 0.00460551 - ITry= 4 IFail=0 DXMaxC= 4.04D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47308 0.00026 0.00000 0.00014 0.00010 2.47318 - R2 1.83744 -0.00003 0.00000 -0.00008 -0.00006 1.83738 - R3 5.03340 -0.00000 0.00000 -0.07472 -0.05230 4.98110 - R4 2.87862 0.00006 0.00000 0.00058 0.00040 2.87902 - R5 2.05983 -0.00000 0.00000 0.00009 0.00006 2.05989 - R6 2.05940 -0.00002 0.00000 0.00058 0.00040 2.05980 - R7 2.05890 0.00001 0.00000 -0.00046 -0.00033 2.05857 - R8 2.05971 -0.00001 0.00000 -0.00025 -0.00018 2.05953 - R9 2.05954 -0.00000 0.00000 -0.00029 -0.00020 2.05934 - R10 2.05782 -0.00001 0.00000 0.00028 0.00019 2.05802 - A1 1.84283 0.00041 0.00000 -0.03203 -0.03891 1.80392 - A2 1.34643 -0.00027 0.00000 0.01450 -0.00634 1.34009 - A3 3.06769 -0.00021 0.00000 0.12547 0.07148 3.13917 - A4 1.94468 0.00001 0.00000 0.00064 0.00044 1.94513 - A5 1.93710 0.00007 0.00000 0.00171 0.00120 1.93829 - A6 1.93706 -0.00002 0.00000 -0.00403 -0.00282 1.93423 - A7 1.88249 -0.00007 0.00000 -0.00191 -0.00134 1.88115 - A8 1.88460 0.00001 0.00000 0.00118 0.00083 1.88543 - A9 1.87521 0.00000 0.00000 0.00253 0.00177 1.87698 - A10 1.94203 -0.00002 0.00000 0.00256 0.00179 1.94383 - A11 1.94055 -0.00002 0.00000 -0.00175 -0.00123 1.93932 - A12 1.93293 0.00008 0.00000 -0.00349 -0.00245 1.93048 - A13 1.87888 0.00001 0.00000 0.00476 0.00333 1.88221 - A14 1.88508 -0.00003 0.00000 0.00142 0.00100 1.88608 - A15 1.88191 -0.00003 0.00000 -0.00338 -0.00237 1.87954 - A16 2.17269 -0.00002 0.00000 0.05013 0.03509 2.20779 - D1 -2.26438 0.00001 0.00000 -1.14293 -0.79564 -3.06002 - D2 1.74852 0.00004 0.00000 -0.18723 -0.12664 1.62187 - D3 -0.53018 -0.00001 0.00000 -1.29085 -0.90801 -1.43820 - D4 1.06795 -0.00003 0.00000 0.00943 0.00660 1.07456 - D5 -1.02629 -0.00002 0.00000 0.00286 0.00201 -1.02428 - D6 -3.11827 -0.00002 0.00000 0.01059 0.00741 -3.11086 - D7 -1.03031 0.00001 0.00000 0.01028 0.00719 -1.02312 - D8 -3.12455 0.00002 0.00000 0.00371 0.00260 -3.12196 - D9 1.06665 0.00002 0.00000 0.01143 0.00800 1.07465 - D10 -3.11432 -0.00002 0.00000 0.00862 0.00604 -3.10829 - D11 1.07462 -0.00001 0.00000 0.00205 0.00144 1.07606 - D12 -1.01736 -0.00001 0.00000 0.00978 0.00684 -1.01052 - D13 -0.53994 0.00006 0.00000 0.48173 0.33721 -0.20273 - D14 1.59069 0.00007 0.00000 0.48366 0.33856 1.92925 - D15 -2.66670 0.00005 0.00000 0.48821 0.34175 -2.32496 - Item Value Threshold Converged? - Maximum Force 0.000407 0.000450 YES - RMS Force 0.000098 0.000300 YES - Maximum Displacement 0.404297 0.001800 NO - RMS Displacement 0.175051 0.001200 NO - Predicted change in Energy= 7.700661D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:45:48 2019, MaxMem= 671088640 cpu: 1.8 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.442533 -0.398705 -0.555386 - 2 8 0 1.337398 0.844162 -0.159083 - 3 6 0 -1.808345 0.051008 -0.384577 - 4 6 0 -1.556323 -0.417233 1.043123 - 5 1 0 -2.873735 0.167046 -0.583779 - 6 1 0 -1.410425 -0.662064 -1.106578 - 7 1 0 -1.324576 1.009492 -0.568862 - 8 1 0 -2.008443 -1.391653 1.227194 - 9 1 0 -1.971176 0.285206 1.765650 - 10 1 0 2.154207 -0.364078 -1.216962 - 11 1 0 -0.487733 -0.498751 1.236808 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308750 0.000000 - 3 C 3.286279 3.252021 0.000000 - 4 C 3.398339 3.377875 1.523513 0.000000 - 5 H 4.353281 4.286315 1.090047 2.173423 0.000000 - 6 H 2.917626 3.273682 1.089999 2.168512 1.761255 - 7 H 3.104850 2.698399 1.089351 2.165121 1.763471 - 8 H 4.009086 4.256205 2.172352 1.089857 2.541239 - 9 H 4.184298 3.868293 2.169064 1.089756 2.519602 - 10 H 0.972298 1.801702 4.070256 4.344980 5.095412 - 11 H 2.635886 2.661396 2.162207 1.089056 3.074220 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758012 0.000000 - 8 H 2.517224 3.075547 0.000000 - 9 H 3.075948 2.528365 1.761585 0.000000 - 10 H 3.578769 3.795875 4.935328 5.131894 0.000000 - 11 H 2.523785 2.497108 1.763498 1.759223 3.608181 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 4.58D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.637176 -0.047973 0.586896 - 2 8 0 -1.573691 -0.063353 -0.720223 - 3 6 0 1.484863 0.784885 -0.012139 - 4 6 0 1.648087 -0.728734 0.046231 - 5 1 0 2.448098 1.286287 -0.106885 - 6 1 0 1.000687 1.161591 0.888841 - 7 1 0 0.868524 1.075430 -0.862077 - 8 1 0 2.235657 -1.031740 0.912683 - 9 1 0 2.149855 -1.104144 -0.845321 - 10 1 0 -2.490209 0.383156 0.765292 - 11 1 0 0.676621 -1.216884 0.109529 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7911366 2.7682973 2.7020967 - Leave Link 202 at Thu May 23 14:45:48 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.7148959522 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:45:48 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:45:48 2019, MaxMem= 671088640 cpu: 6.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:45:48 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.984199 0.176915 -0.006504 -0.003292 Ang= 20.40 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652391541709 - Leave Link 401 at Thu May 23 14:45:49 2019, MaxMem= 671088640 cpu: 13.6 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.677845959675 - DIIS: error= 1.21D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.677845959675 IErMin= 1 ErrMin= 1.21D-02 - ErrMax= 1.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-02 BMatP= 9.56D-02 - IDIUse=3 WtCom= 8.79D-01 WtEn= 1.21D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.47D-03 MaxDP=3.27D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.545595282560 Delta-E= 0.132250677115 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.70D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.677845959675 IErMin= 1 ErrMin= 1.21D-02 - ErrMax= 4.70D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.73D-01 BMatP= 9.56D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.892D+00 0.108D+00 - Coeff: 0.892D+00 0.108D+00 - Gap= 0.476 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=6.25D-04 MaxDP=1.67D-02 DE= 1.32D-01 OVMax= 1.38D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.708826024341 Delta-E= -0.163230741781 Rises=F Damp=F - DIIS: error= 4.10D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.708826024341 IErMin= 3 ErrMin= 4.10D-03 - ErrMax= 4.10D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.97D-03 BMatP= 9.56D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.952D-01 0.815D-01 0.101D+01 - Coeff: -0.952D-01 0.815D-01 0.101D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=2.01D-04 MaxDP=4.99D-03 DE=-1.63D-01 OVMax= 1.98D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711685508904 Delta-E= -0.002859484563 Rises=F Damp=F - DIIS: error= 1.69D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711685508904 IErMin= 4 ErrMin= 1.69D-03 - ErrMax= 1.69D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-03 BMatP= 8.97D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.445D-01 0.121D-01 0.304D+00 0.728D+00 - Coeff: -0.445D-01 0.121D-01 0.304D+00 0.728D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=5.27D-05 MaxDP=2.08D-03 DE=-2.86D-03 OVMax= 9.42D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711872435004 Delta-E= -0.000186926100 Rises=F Damp=F - DIIS: error= 9.41D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711872435004 IErMin= 5 ErrMin= 9.41D-04 - ErrMax= 9.41D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.79D-04 BMatP= 1.07D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.123D-01-0.438D-02 0.321D-01 0.426D+00 0.558D+00 - Coeff: -0.123D-01-0.438D-02 0.321D-01 0.426D+00 0.558D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.74D-05 MaxDP=1.13D-03 DE=-1.87D-04 OVMax= 3.37D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711964462598 Delta-E= -0.000092027594 Rises=F Damp=F - DIIS: error= 3.13D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711964462598 IErMin= 6 ErrMin= 3.13D-04 - ErrMax= 3.13D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.54D-05 BMatP= 4.79D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.399D-02-0.212D-02-0.495D-01-0.306D-01 0.116D+00 0.962D+00 - Coeff: 0.399D-02-0.212D-02-0.495D-01-0.306D-01 0.116D+00 0.962D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.77D-05 MaxDP=8.25D-04 DE=-9.20D-05 OVMax= 4.08D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711986096321 Delta-E= -0.000021633723 Rises=F Damp=F - DIIS: error= 1.40D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711986096321 IErMin= 7 ErrMin= 1.40D-04 - ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.43D-06 BMatP= 2.54D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.110D-02 0.976D-03 0.314D-02-0.467D-01-0.121D+00-0.114D+00 - Coeff-Com: 0.128D+01 - Coeff: 0.110D-02 0.976D-03 0.314D-02-0.467D-01-0.121D+00-0.114D+00 - Coeff: 0.128D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.50D-05 MaxDP=8.02D-04 DE=-2.16D-05 OVMax= 4.56D-03 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711997001442 Delta-E= -0.000010905121 Rises=F Damp=F - DIIS: error= 1.02D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711997001442 IErMin= 8 ErrMin= 1.02D-04 - ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D-06 BMatP= 5.43D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.787D-03-0.444D-04 0.817D-02 0.223D-01-0.190D-02-0.150D+00 - Coeff-Com: -0.376D+00 0.150D+01 - Coeff: -0.787D-03-0.444D-04 0.817D-02 0.223D-01-0.190D-02-0.150D+00 - Coeff: -0.376D+00 0.150D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.41D-05 MaxDP=7.83D-04 DE=-1.09D-05 OVMax= 4.77D-03 - - Cycle 9 Pass 0 IDiag 1: - E= -230.712004171502 Delta-E= -0.000007170061 Rises=F Damp=F - DIIS: error= 8.64D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712004171502 IErMin= 9 ErrMin= 8.64D-05 - ErrMax= 8.64D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.13D-06 BMatP= 2.02D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.407D-03-0.183D-03 0.385D-03 0.137D-01 0.304D-01 0.142D-01 - Coeff-Com: -0.349D+00 0.113D+00 0.118D+01 - Coeff: -0.407D-03-0.183D-03 0.385D-03 0.137D-01 0.304D-01 0.142D-01 - Coeff: -0.349D+00 0.113D+00 0.118D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.02D-05 MaxDP=5.71D-04 DE=-7.17D-06 OVMax= 3.56D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.712008214262 Delta-E= -0.000004042759 Rises=F Damp=F - DIIS: error= 7.06D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712008214262 IErMin=10 ErrMin= 7.06D-05 - ErrMax= 7.06D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.21D-07 BMatP= 1.13D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.103D-02-0.566D-04-0.117D-01-0.286D-01 0.974D-02 0.201D+00 - Coeff-Com: 0.460D+00-0.193D+01-0.745D-01 0.238D+01 - Coeff: 0.103D-02-0.566D-04-0.117D-01-0.286D-01 0.974D-02 0.201D+00 - Coeff: 0.460D+00-0.193D+01-0.745D-01 0.238D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.42D-05 MaxDP=1.30D-03 DE=-4.04D-06 OVMax= 8.50D-03 - - Cycle 11 Pass 0 IDiag 1: - E= -230.712014121615 Delta-E= -0.000005907353 Rises=F Damp=F - DIIS: error= 2.74D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712014121615 IErMin=11 ErrMin= 2.74D-05 - ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-07 BMatP= 7.21D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.631D-04 0.990D-04 0.214D-02-0.954D-03-0.109D-01-0.481D-01 - Coeff-Com: 0.419D-01 0.329D+00-0.452D+00-0.408D+00 0.155D+01 - Coeff: -0.631D-04 0.990D-04 0.214D-02-0.954D-03-0.109D-01-0.481D-01 - Coeff: 0.419D-01 0.329D+00-0.452D+00-0.408D+00 0.155D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.16D-05 MaxDP=6.11D-04 DE=-5.91D-06 OVMax= 4.09D-03 - - Cycle 12 Pass 0 IDiag 1: - E= -230.712015075605 Delta-E= -0.000000953990 Rises=F Damp=F - DIIS: error= 7.81D-06 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.712015075605 IErMin=12 ErrMin= 7.81D-06 - ErrMax= 7.81D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.29D-08 BMatP= 1.29D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.167D-03-0.255D-05 0.204D-02 0.425D-02 0.215D-02-0.369D-01 - Coeff-Com: -0.827D-01 0.342D+00-0.161D-02-0.391D+00-0.207D-01 0.118D+01 - Coeff: -0.167D-03-0.255D-05 0.204D-02 0.425D-02 0.215D-02-0.369D-01 - Coeff: -0.827D-01 0.342D+00-0.161D-02-0.391D+00-0.207D-01 0.118D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.31D-06 MaxDP=1.18D-04 DE=-9.54D-07 OVMax= 7.97D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 13 Pass 1 IDiag 1: - E= -230.711987957685 Delta-E= 0.000027117920 Rises=F Damp=F - DIIS: error= 3.54D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711987957685 IErMin= 1 ErrMin= 3.54D-05 - ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.31D-07 BMatP= 9.31D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.31D-06 MaxDP=1.18D-04 DE= 2.71D-05 OVMax= 1.43D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711988165585 Delta-E= -0.000000207900 Rises=F Damp=F - DIIS: error= 6.07D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711988165585 IErMin= 2 ErrMin= 6.07D-06 - ErrMax= 6.07D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.44D-08 BMatP= 9.31D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.401D-01 0.104D+01 - Coeff: -0.401D-01 0.104D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=9.26D-07 MaxDP=3.36D-05 DE=-2.08D-07 OVMax= 3.13D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711988170860 Delta-E= -0.000000005275 Rises=F Damp=F - DIIS: error= 5.70D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711988170860 IErMin= 3 ErrMin= 5.70D-06 - ErrMax= 5.70D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D-08 BMatP= 2.44D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.399D-01 0.463D+00 0.577D+00 - Coeff: -0.399D-01 0.463D+00 0.577D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.98D-07 MaxDP=7.20D-06 DE=-5.28D-09 OVMax= 1.36D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711988174294 Delta-E= -0.000000003435 Rises=F Damp=F - DIIS: error= 1.99D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711988174294 IErMin= 4 ErrMin= 1.99D-06 - ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.10D-10 BMatP= 1.51D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.506D-02 0.490D-02 0.130D+00 0.870D+00 - Coeff: -0.506D-02 0.490D-02 0.130D+00 0.870D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.13D-07 MaxDP=3.75D-06 DE=-3.43D-09 OVMax= 1.62D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711988174634 Delta-E= -0.000000000340 Rises=F Damp=F - DIIS: error= 1.20D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711988174634 IErMin= 5 ErrMin= 1.20D-06 - ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.22D-10 BMatP= 8.10D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.419D-02-0.852D-01-0.303D-01 0.570D+00 0.541D+00 - Coeff: 0.419D-02-0.852D-01-0.303D-01 0.570D+00 0.541D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.45D-08 MaxDP=2.08D-06 DE=-3.40D-10 OVMax= 1.15D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711988174870 Delta-E= -0.000000000236 Rises=F Damp=F - DIIS: error= 5.53D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711988174870 IErMin= 6 ErrMin= 5.53D-07 - ErrMax= 5.53D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.85D-11 BMatP= 7.22D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.393D-03 0.820D-02-0.273D-01-0.202D+00-0.171D+00 0.139D+01 - Coeff: 0.393D-03 0.820D-02-0.273D-01-0.202D+00-0.171D+00 0.139D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.46D-08 MaxDP=2.99D-06 DE=-2.36D-10 OVMax= 2.08D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711988175056 Delta-E= -0.000000000186 Rises=F Damp=F - DIIS: error= 4.77D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711988175056 IErMin= 7 ErrMin= 4.77D-07 - ErrMax= 4.77D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.99D-11 BMatP= 6.85D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.117D-02 0.243D-01 0.821D-02-0.136D+00-0.204D+00-0.803D-01 - Coeff-Com: 0.139D+01 - Coeff: -0.117D-02 0.243D-01 0.821D-02-0.136D+00-0.204D+00-0.803D-01 - Coeff: 0.139D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.47D-08 MaxDP=3.31D-06 DE=-1.86D-10 OVMax= 2.22D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711988175204 Delta-E= -0.000000000148 Rises=F Damp=F - DIIS: error= 3.80D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711988175204 IErMin= 8 ErrMin= 3.80D-07 - ErrMax= 3.80D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.18D-11 BMatP= 3.99D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.289D-03-0.426D-02 0.156D-01 0.118D+00 0.972D-01-0.824D+00 - Coeff-Com: -0.745D-02 0.161D+01 - Coeff: -0.289D-03-0.426D-02 0.156D-01 0.118D+00 0.972D-01-0.824D+00 - Coeff: -0.745D-02 0.161D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.88D-08 MaxDP=4.02D-06 DE=-1.48D-10 OVMax= 2.74D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.711988175328 Delta-E= -0.000000000124 Rises=F Damp=F - DIIS: error= 2.49D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711988175328 IErMin= 9 ErrMin= 2.49D-07 - ErrMax= 2.49D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-11 BMatP= 2.18D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.865D-03-0.187D-01-0.334D-02 0.103D+00 0.191D+00-0.961D-01 - Coeff-Com: -0.892D+00 0.214D+00 0.150D+01 - Coeff: 0.865D-03-0.187D-01-0.334D-02 0.103D+00 0.191D+00-0.961D-01 - Coeff: -0.892D+00 0.214D+00 0.150D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.19D-08 MaxDP=3.79D-06 DE=-1.24D-10 OVMax= 2.52D-05 - - Cycle 22 Pass 1 IDiag 1: - E= -230.711988175392 Delta-E= -0.000000000064 Rises=F Damp=F - DIIS: error= 1.18D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711988175392 IErMin=10 ErrMin= 1.18D-07 - ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.44D-12 BMatP= 1.07D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.135D-03 0.764D-02-0.516D-02-0.103D+00-0.674D-01 0.389D+00 - Coeff-Com: 0.313D+00-0.888D+00-0.474D+00 0.183D+01 - Coeff: -0.135D-03 0.764D-02-0.516D-02-0.103D+00-0.674D-01 0.389D+00 - Coeff: 0.313D+00-0.888D+00-0.474D+00 0.183D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.19D-08 MaxDP=2.91D-06 DE=-6.42D-11 OVMax= 1.82D-05 - - Cycle 23 Pass 1 IDiag 1: - E= -230.711988175414 Delta-E= -0.000000000022 Rises=F Damp=F - DIIS: error= 2.67D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711988175414 IErMin=11 ErrMin= 2.67D-08 - ErrMax= 2.67D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.76D-13 BMatP= 3.44D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.163D-03 0.394D-02 0.579D-03-0.291D-01-0.299D-01 0.353D-01 - Coeff-Com: 0.184D+00-0.972D-01-0.316D+00 0.147D+00 0.110D+01 - Coeff: -0.163D-03 0.394D-02 0.579D-03-0.291D-01-0.299D-01 0.353D-01 - Coeff: 0.184D+00-0.972D-01-0.316D+00 0.147D+00 0.110D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.17D-08 MaxDP=6.77D-07 DE=-2.16D-11 OVMax= 4.02D-06 - - Cycle 24 Pass 1 IDiag 1: - E= -230.711988175416 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 7.90D-09 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.711988175416 IErMin=12 ErrMin= 7.90D-09 - ErrMax= 7.90D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.41D-14 BMatP= 3.76D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.268D-05-0.707D-03 0.886D-03 0.112D-01 0.938D-02-0.549D-01 - Coeff-Com: -0.263D-01 0.122D+00 0.270D-01-0.240D+00 0.109D+00 0.104D+01 - Coeff: 0.268D-05-0.707D-03 0.886D-03 0.112D-01 0.938D-02-0.549D-01 - Coeff: -0.263D-01 0.122D+00 0.270D-01-0.240D+00 0.109D+00 0.104D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.06D-09 MaxDP=1.21D-07 DE=-1.48D-12 OVMax= 6.64D-07 - - SCF Done: E(UM062X) = -230.711988175 A.U. after 24 cycles - NFock= 24 Conv=0.21D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295059112966D+02 PE=-7.865696205170D+02 EE= 2.036368250928D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:46:46 2019, MaxMem= 671088640 cpu: 779.6 elap: 56.9 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 2.06D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670708920 working-precision words and 3282 shell-pairs - IPart= 0 NShTot= 3282 NBatch= 61 AvBLen= 53.8 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461082 working-precision words and 3390 shell-pairs - PRISM was handed 33461082 working-precision words and 3390 shell-pairs - PRISM was handed 33461082 working-precision words and 3390 shell-pairs - PRISM was handed 33461082 working-precision words and 3390 shell-pairs - PRISM was handed 33461082 working-precision words and 3390 shell-pairs - PRISM was handed 33461082 working-precision words and 3390 shell-pairs - PRISM was handed 33461082 working-precision words and 3390 shell-pairs - PRISM was handed 33461082 working-precision words and 3390 shell-pairs - PRISM was handed 33461082 working-precision words and 3390 shell-pairs - PRISM was handed 33461082 working-precision words and 3390 shell-pairs - PRISM was handed 33461082 working-precision words and 3390 shell-pairs - PRISM was handed 33461082 working-precision words and 3390 shell-pairs - PRISM was handed 33461082 working-precision words and 3390 shell-pairs - PRISM was handed 33461082 working-precision words and 3390 shell-pairs - PRISM was handed 33461082 working-precision words and 3390 shell-pairs - PRISM was handed 33461082 working-precision words and 3390 shell-pairs - PRISM was handed 33461082 working-precision words and 3390 shell-pairs - PRISM was handed 33461082 working-precision words and 3390 shell-pairs - PRISM was handed 33461082 working-precision words and 3390 shell-pairs - PRISM was handed 33461082 working-precision words and 3390 shell-pairs - IPart= 1 NShTot= 204 NBatch= 58 AvBLen= 3.5 - IPart= 0 NShTot= 207 NBatch= 61 AvBLen= 3.4 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 10 NShTot= 164 NBatch= 25 AvBLen= 6.6 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 4 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 7 NShTot= 170 NBatch= 29 AvBLen= 5.9 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 6 NShTot= 175 NBatch= 34 AvBLen= 5.1 - IPart= 13 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 5 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 2 NShTot= 194 NBatch= 49 AvBLen= 4.0 - IPart= 11 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33474795 working-precision words and 3171 shell-pairs - PRISM was handed 33474795 working-precision words and 3171 shell-pairs - PRISM was handed 33474795 working-precision words and 3171 shell-pairs - PRISM was handed 33474795 working-precision words and 3171 shell-pairs - PRISM was handed 33474795 working-precision words and 3171 shell-pairs - PRISM was handed 33474795 working-precision words and 3171 shell-pairs - PRISM was handed 33474795 working-precision words and 3171 shell-pairs - PRISM was handed 33474795 working-precision words and 3171 shell-pairs - PRISM was handed 33474795 working-precision words and 3171 shell-pairs - PRISM was handed 33474795 working-precision words and 3171 shell-pairs - PRISM was handed 33474795 working-precision words and 3171 shell-pairs - PRISM was handed 33474795 working-precision words and 3171 shell-pairs - PRISM was handed 33474795 working-precision words and 3171 shell-pairs - PRISM was handed 33474795 working-precision words and 3171 shell-pairs - PRISM was handed 33474795 working-precision words and 3171 shell-pairs - PRISM was handed 33474795 working-precision words and 3171 shell-pairs - PRISM was handed 33474795 working-precision words and 3171 shell-pairs - PRISM was handed 33474795 working-precision words and 3171 shell-pairs - PRISM was handed 33474795 working-precision words and 3171 shell-pairs - PRISM was handed 33474795 working-precision words and 3171 shell-pairs - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 1 NShTot= 2068 NBatch= 188 AvBLen= 11.0 - IPart= 0 NShTot= 2145 NBatch= 195 AvBLen= 11.0 - IPart= 9 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 4 NShTot= 1848 NBatch= 168 AvBLen= 11.0 - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 3 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 6 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 7 NShTot= 1771 NBatch= 161 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 11 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 18 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 17 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 8 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.365382584102D-01 Y= 3.010455178671D-01 Z= 4.813182375796D-01 - I= 1 X= -6.306851431749D-01 Y= -1.516190791597D+00 Z= 9.710489912321D+00 - I= 2 X= -2.698291228422D+00 Y= -4.028771750791D-01 Z= -1.131990716892D+01 - I= 3 X= 2.581338056988D+00 Y= 2.593689652317D+00 Z= -2.579233133665D-03 - I= 4 X= 2.857484479037D+00 Y= -2.274837494796D+00 Z= 1.853249748454D-01 - I= 5 X= 2.643431831799D+00 Y= 1.609917894565D+00 Z= -2.448161585302D-01 - I= 6 X= -9.460966113625D-01 Y= 1.413721895233D+00 Z= 2.274842935461D+00 - I= 7 X= -1.238464306441D+00 Y= 1.236457857906D+00 Z= -2.219800156733D+00 - I= 8 X= 1.704690858210D+00 Y= -1.147332183419D+00 Z= 2.163421394811D+00 - I= 9 X= 1.512635162540D+00 Y= -1.323643399769D+00 Z= -2.212403091023D+00 - I= 10 X= -3.724078504703D+00 Y= 1.668727799605D+00 Z= 1.464406630358D+00 - I= 11 X= -2.061964594471D+00 Y= -1.857634054966D+00 Z= 2.010199605408D-01 - Leave Link 701 at Thu May 23 14:46:46 2019, MaxMem= 671088640 cpu: 4.0 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:46:46 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731313 working-precision words and 3285 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5397255 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470921 working-precision words and 3285 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470921 working-precision words and 3285 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470921 working-precision words and 3285 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33470921 working-precision words and 3285 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470921 working-precision words and 3285 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470921 working-precision words and 3285 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470921 working-precision words and 3285 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470921 working-precision words and 3285 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470921 working-precision words and 3285 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470921 working-precision words and 3285 shell-pairs - PrismC was handed 33470921 working-precision words and 3285 shell-pairs - PrismC was handed 33470921 working-precision words and 3285 shell-pairs - PrismC was handed 33470921 working-precision words and 3285 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470921 working-precision words and 3285 shell-pairs - PrismC was handed 33470921 working-precision words and 3285 shell-pairs - PrismC was handed 33470921 working-precision words and 3285 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470921 working-precision words and 3285 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470921 working-precision words and 3285 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470921 working-precision words and 3285 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470921 working-precision words and 3285 shell-pairs - IPart= 5 NShTot= 186683 NShNF= 186683 NShFF= 0 MinMC= 7 - NShCPU= 186683 NBCPU= 4570 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 334591 NShNF= 334591 NShFF= 0 MinMC= 7 - NShCPU= 334591 NBCPU= 8109 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 198818 NShNF= 198818 NShFF= 0 MinMC= 7 - NShCPU= 198818 NBCPU= 5051 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 216631 NShNF= 216631 NShFF= 0 MinMC= 7 - NShCPU= 216631 NBCPU= 5414 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 212812 NShNF= 212812 NShFF= 0 MinMC= 7 - NShCPU= 212812 NBCPU= 5196 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 211159 NShNF= 211159 NShFF= 0 MinMC= 7 - NShCPU= 211159 NBCPU= 5097 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 209124 NShNF= 209124 NShFF= 0 MinMC= 7 - NShCPU= 209124 NBCPU= 5230 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 243711 NShNF= 243711 NShFF= 0 MinMC= 7 - NShCPU= 243711 NBCPU= 5435 AvBCPU= 44.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 234654 NShNF= 234654 NShFF= 0 MinMC= 7 - NShCPU= 234654 NBCPU= 5322 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 311158 NShNF= 311158 NShFF= 0 MinMC= 7 - NShCPU= 311158 NBCPU= 5758 AvBCPU= 54.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 213106 NShNF= 213106 NShFF= 0 MinMC= 7 - NShCPU= 213106 NBCPU= 4845 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 213379 NShNF= 213379 NShFF= 0 MinMC= 7 - NShCPU= 213379 NBCPU= 4979 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 224012 NShNF= 224012 NShFF= 0 MinMC= 7 - NShCPU= 224012 NBCPU= 4987 AvBCPU= 44.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 224368 NShNF= 224368 NShFF= 0 MinMC= 7 - NShCPU= 224368 NBCPU= 5205 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 193982 NShNF= 193982 NShFF= 0 MinMC= 7 - NShCPU= 193982 NBCPU= 4789 AvBCPU= 40.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 123192 NShNF= 123192 NShFF= 0 MinMC= 7 - NShCPU= 123192 NBCPU= 3321 AvBCPU= 37.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 234533 NShNF= 234533 NShFF= 0 MinMC= 7 - NShCPU= 234533 NBCPU= 5222 AvBCPU= 44.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 182318 NShNF= 182318 NShFF= 0 MinMC= 7 - NShCPU= 182318 NBCPU= 4963 AvBCPU= 36.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 138386 NShNF= 138386 NShFF= 0 MinMC= 7 - NShCPU= 138386 NBCPU= 3531 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 227140 NShNF= 227140 NShFF= 0 MinMC= 7 - NShCPU= 227140 NBCPU= 5278 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5803009 LenVP= 33470922 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 4 10201 of 11624 points in 12 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 12781 of 15366 points in 16 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 11085 of 12060 points in 12 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10340 of 11470 points in 12 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 7266 of 7712 points in 8 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11573 of 13050 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10741 of 11484 points in 9 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9457 of 10156 points in 11 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 12153 of 12994 points in 12 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 12120 of 13286 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 12346 of 13310 points in 10 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 13081 of 14728 points in 14 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10924 of 11758 points in 11 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 17778 of 19014 points in 16 batches and 88 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 9236 of 10072 points in 10 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10912 of 11280 points in 9 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 12045 of 13528 points in 13 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10133 of 11034 points in 11 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10328 of 11442 points in 11 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10356 of 11686 points in 11 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.365382584102D-01 Y= 3.010455178671D-01 Z= 4.813182375796D-01 - I= 1 X= 4.986437899278D-03 Y= -2.325434775763D-03 Z= 2.131598621451D-03 - I= 2 X= -3.443346008076D-03 Y= 1.890384917691D-03 Z= 3.225502088965D-03 - I= 3 X= -3.281474774726D-04 Y= -3.015203451806D-06 Z= -2.306216928301D-04 - I= 4 X= 5.971386399488D-04 Y= -2.207161324095D-04 Z= 5.633193376320D-05 - I= 5 X= 2.047727576659D-05 Y= 1.040523806584D-05 Z= -4.740777898896D-05 - I= 6 X= 8.155512331642D-05 Y= 3.277425483050D-05 Z= 7.323642475177D-05 - I= 7 X= -1.117633460779D-04 Y= -1.063346916550D-04 Z= 1.408403575489D-04 - I= 8 X= -2.077116458143D-04 Y= -4.833801180881D-05 Z= 1.194905126494D-04 - I= 9 X= -7.139394780431D-05 Y= 8.328839913307D-05 Z= -9.686555379673D-05 - I= 10 X= -1.236102450140D-03 Y= 4.680975094600D-04 Z= -5.315945265365D-03 - I= 11 X= -2.871440629484D-04 Y= 2.188884959062D-04 Z= -5.615964816977D-05 - Leave Link 703 at Thu May 23 14:46:51 2019, MaxMem= 671088640 cpu: 107.0 elap: 5.4 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.36538258D-01 3.01045518D-01 4.81318238D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.004986438 -0.002325435 0.002131599 - 2 8 -0.003443346 0.001890385 0.003225502 - 3 6 -0.000328147 -0.000003015 -0.000230622 - 4 6 0.000597139 -0.000220716 0.000056332 - 5 1 0.000020477 0.000010405 -0.000047408 - 6 1 0.000081555 0.000032774 0.000073236 - 7 1 -0.000111763 -0.000106335 0.000140840 - 8 1 -0.000207712 -0.000048338 0.000119491 - 9 1 -0.000071394 0.000083288 -0.000096866 - 10 1 -0.001236102 0.000468098 -0.005315945 - 11 1 -0.000287144 0.000218888 -0.000056160 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.005315945 RMS 0.001665149 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.004095507 0.003196663 -0.002797158 - 2 8 -0.002924706 0.002224363 0.003511745 - 3 6 -0.000308145 -0.000256370 0.000014062 - 4 6 0.000513308 0.000176937 -0.000337152 - 5 1 0.000024253 -0.000045943 -0.000008721 - 6 1 0.000084608 0.000070642 0.000030662 - 7 1 -0.000141349 0.000150564 -0.000031383 - 8 1 -0.000217316 0.000104466 0.000040238 - 9 1 -0.000042751 -0.000122436 0.000067815 - 10 1 -0.000867963 -0.005356540 -0.000748638 - 11 1 -0.000215445 -0.000142347 0.000258531 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.005356540 RMS 0.001665149 - Final forces over variables, Energy=-2.30711988D+02: - 2.63592204D-04-2.73222480D-05-2.06040393D-06 5.83191636D-05 - -4.29076760D-06-2.15840420D-05 1.22891685D-05-8.05391980D-06 - -3.65745487D-06-9.02433002D-06 4.06967148D-04-2.71091450D-04 - -2.08795750D-04 1.01743364D-05 6.70867253D-05-1.78212208D-05 - -7.33469073D-05 9.91210392D-06 7.92110845D-07-1.85372941D-05 - -1.64464084D-05 8.03221402D-05 1.01271166D-05-2.53081856D-05 - -3.28812600D-05-2.39872713D-05 1.03967483D-05 4.40658558D-05 - -6.18964784D-06-2.97535625D-05-1.90455559D-05-2.01735215D-05 - 1.09082507D-05 2.16162572D-05 2.04882917D-05-2.24283921D-05 - -1.17203856D-05-1.28483512D-05 6.21843013D-05 7.26740224D-05 - 5.43840751D-05 - Leave Link 716 at Thu May 23 14:46:52 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006453064 RMS 0.001358920 - Search for a saddle point. - Step number 85 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 84 85 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00048 -0.00012 0.00182 0.00311 0.00582 - Eigenvalues --- 0.01603 0.02582 0.03728 0.04521 0.04564 - Eigenvalues --- 0.04711 0.09053 0.11525 0.11918 0.13313 - Eigenvalues --- 0.14142 0.16182 0.17413 0.29850 0.33731 - Eigenvalues --- 0.33922 0.34302 0.34905 0.35159 0.36650 - Eigenvalues --- 0.48798 0.52976 - Eigenvectors required to have negative eigenvalues: - D1 D13 D14 D15 D2 - 1 -0.55382 -0.40298 -0.40145 -0.40089 0.36684 - D3 A16 A3 R3 A2 - 1 -0.18502 -0.13827 0.08586 0.07817 -0.07815 - Eigenvalue 2 is -1.25D-04 should be greater than 0.000000 Eigenvector: - D3 D1 D13 D14 D15 - 1 -0.69020 -0.50962 0.26478 0.26345 0.26125 - D2 R3 A3 A2 A16 - 1 -0.17924 -0.09361 -0.08489 0.06474 0.05614 - RFO step: Lambda0=1.514303217D-06 Lambda=-7.72450486D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.972 - Iteration 1 RMS(Cart)= 0.09563029 RMS(Int)= 0.10763465 - Iteration 2 RMS(Cart)= 0.02218476 RMS(Int)= 0.06407952 - Iteration 3 RMS(Cart)= 0.01154096 RMS(Int)= 0.02034158 - Iteration 4 RMS(Cart)= 0.00621586 RMS(Int)= 0.00272494 - Iteration 5 RMS(Cart)= 0.00023953 RMS(Int)= 0.00271906 - Iteration 6 RMS(Cart)= 0.00000062 RMS(Int)= 0.00271906 - ITry= 1 IFail=0 DXMaxC= 2.88D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47318 0.00341 0.00000 -0.00105 -0.00105 2.47213 - R2 1.83738 -0.00032 0.00000 0.00042 0.00042 1.83780 - R3 4.98110 0.00024 0.00000 -0.11628 -0.11628 4.86482 - R4 2.87902 0.00003 0.00000 -0.00039 -0.00039 2.87863 - R5 2.05989 -0.00003 0.00000 -0.00031 -0.00031 2.05958 - R6 2.05980 -0.00003 0.00000 0.00077 0.00077 2.06057 - R7 2.05857 0.00007 0.00000 0.00014 0.00014 2.05871 - R8 2.05953 0.00000 0.00000 0.00084 0.00084 2.06037 - R9 2.05934 -0.00002 0.00000 -0.00020 -0.00020 2.05914 - R10 2.05802 0.00013 0.00000 -0.00005 -0.00005 2.05797 - A1 1.80392 0.00645 0.00000 0.08434 0.07720 1.88112 - A2 1.34009 -0.00286 0.00000 0.12252 0.11610 1.45619 - A3 3.13917 -0.00360 0.00000 -0.20745 -0.21292 2.92625 - A4 1.94513 -0.00003 0.00000 -0.00191 -0.00191 1.94322 - A5 1.93829 -0.00002 0.00000 0.00029 0.00029 1.93858 - A6 1.93423 0.00011 0.00000 0.00166 0.00166 1.93590 - A7 1.88115 0.00002 0.00000 -0.00075 -0.00075 1.88040 - A8 1.88543 -0.00008 0.00000 -0.00019 -0.00018 1.88524 - A9 1.87698 -0.00002 0.00000 0.00091 0.00091 1.87789 - A10 1.94383 -0.00025 0.00000 -0.00635 -0.00634 1.93748 - A11 1.93932 -0.00004 0.00000 0.00231 0.00226 1.94158 - A12 1.93048 0.00068 0.00000 0.01125 0.01123 1.94171 - A13 1.88221 -0.00004 0.00000 -0.00607 -0.00608 1.87613 - A14 1.88608 -0.00018 0.00000 -0.00335 -0.00332 1.88276 - A15 1.87954 -0.00019 0.00000 0.00191 0.00186 1.88140 - A16 2.20779 0.00039 0.00000 0.04632 0.04632 2.25410 - D1 -3.06002 -0.00011 0.00000 -0.51610 -0.52323 2.69993 - D2 1.62187 0.00029 0.00000 -0.16269 -0.17075 1.45112 - D3 -1.43820 0.00011 0.00000 -0.68247 -0.67441 -2.11261 - D4 1.07456 -0.00016 0.00000 0.00314 0.00314 1.07770 - D5 -1.02428 0.00009 0.00000 0.01356 0.01357 -1.01071 - D6 -3.11086 -0.00010 0.00000 0.00226 0.00224 -3.10862 - D7 -1.02312 -0.00016 0.00000 0.00518 0.00518 -1.01794 - D8 -3.12196 0.00009 0.00000 0.01560 0.01561 -3.10634 - D9 1.07465 -0.00010 0.00000 0.00430 0.00428 1.07893 - D10 -3.10829 -0.00020 0.00000 0.00275 0.00275 -3.10553 - D11 1.07606 0.00005 0.00000 0.01317 0.01318 1.08925 - D12 -1.01052 -0.00014 0.00000 0.00187 0.00185 -1.00867 - D13 -0.20273 0.00008 0.00000 0.21647 0.21648 0.01376 - D14 1.92925 0.00008 0.00000 0.21344 0.21344 2.14270 - D15 -2.32496 -0.00016 0.00000 0.20559 0.20558 -2.11938 - Item Value Threshold Converged? - Maximum Force 0.006453 0.000450 NO - RMS Force 0.001359 0.000300 NO - Maximum Displacement 0.288382 0.001800 NO - RMS Displacement 0.102489 0.001200 NO - Predicted change in Energy=-5.916426D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:46:52 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.450319 -0.303865 -0.525408 - 2 8 0 1.383970 0.946336 -0.145982 - 3 6 0 -1.847303 0.031423 -0.396744 - 4 6 0 -1.540843 -0.436525 1.020142 - 5 1 0 -2.910050 0.235800 -0.525744 - 6 1 0 -1.563030 -0.724493 -1.129384 - 7 1 0 -1.297952 0.942049 -0.633004 - 8 1 0 -2.061597 -1.367525 1.245559 - 9 1 0 -1.856310 0.301887 1.756735 - 10 1 0 2.210405 -0.392110 -1.125642 - 11 1 0 -0.474230 -0.608549 1.157020 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308193 0.000000 - 3 C 3.317120 3.367652 0.000000 - 4 C 3.369477 3.438995 1.523306 0.000000 - 5 H 4.393638 4.368946 1.089881 2.171754 0.000000 - 6 H 3.101934 3.527543 1.090404 2.168843 1.760967 - 7 H 3.019416 2.725787 1.089424 2.166184 1.763278 - 8 H 4.074463 4.377473 2.167979 1.090301 2.535358 - 9 H 4.063115 3.812488 2.170415 1.089651 2.514845 - 10 H 0.972522 1.853150 4.144354 4.321832 5.193574 - 11 H 2.574351 2.751070 2.170041 1.089033 3.078610 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758983 0.000000 - 8 H 2.510461 3.073480 0.000000 - 9 H 3.077198 2.536222 1.757947 0.000000 - 10 H 3.788048 3.785663 4.982372 5.032683 0.000000 - 11 H 2.535068 2.507400 1.761709 1.760312 3.530532 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 6.73D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.615880 -0.046081 0.585728 - 2 8 0 -1.647545 -0.026693 -0.721938 - 3 6 0 1.543048 0.776694 -0.003769 - 4 6 0 1.632251 -0.743756 0.023345 - 5 1 0 2.509046 1.226613 -0.232377 - 6 1 0 1.214255 1.167377 0.959686 - 7 1 0 0.829184 1.111107 -0.755708 - 8 1 0 2.319064 -1.081245 0.799969 - 9 1 0 1.994522 -1.135022 -0.926923 - 10 1 0 -2.470082 0.288547 0.908468 - 11 1 0 0.659616 -1.192812 0.219106 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7034917 2.6989469 2.6380283 - Leave Link 202 at Thu May 23 14:46:52 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.0350330998 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:46:52 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.18D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:46:52 2019, MaxMem= 671088640 cpu: 6.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:46:52 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999864 -0.012029 -0.009020 0.006817 Ang= -1.89 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652942824842 - Leave Link 401 at Thu May 23 14:46:53 2019, MaxMem= 671088640 cpu: 15.0 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.701014813477 - DIIS: error= 7.24D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.701014813477 IErMin= 1 ErrMin= 7.24D-03 - ErrMax= 7.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-02 BMatP= 3.51D-02 - IDIUse=3 WtCom= 9.28D-01 WtEn= 7.24D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.010 Goal= None Shift= 0.000 - Gap= 0.986 Goal= None Shift= 0.000 - GapD= 0.986 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.88D-04 MaxDP=9.06D-03 OVMax= 2.38D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711192114334 Delta-E= -0.010177300857 Rises=F Damp=F - DIIS: error= 1.31D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711192114334 IErMin= 2 ErrMin= 1.31D-03 - ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 3.51D-02 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 - Coeff-Com: -0.111D+00 0.111D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.109D+00 0.111D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.04D-04 MaxDP=3.25D-03 DE=-1.02D-02 OVMax= 1.22D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711651545747 Delta-E= -0.000459431413 Rises=F Damp=F - DIIS: error= 1.13D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711651545747 IErMin= 3 ErrMin= 1.13D-03 - ErrMax= 1.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-04 BMatP= 1.04D-03 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 - Coeff-Com: -0.705D-01 0.544D+00 0.527D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.697D-01 0.538D+00 0.532D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.51D-05 MaxDP=1.53D-03 DE=-4.59D-04 OVMax= 5.58D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711768502143 Delta-E= -0.000116956396 Rises=F Damp=F - DIIS: error= 4.17D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711768502143 IErMin= 4 ErrMin= 4.17D-04 - ErrMax= 4.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-05 BMatP= 6.27D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03 - Coeff-Com: -0.448D-03-0.683D-01 0.236D+00 0.833D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.446D-03-0.680D-01 0.235D+00 0.834D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.84D-05 MaxDP=1.46D-03 DE=-1.17D-04 OVMax= 8.47D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711825840027 Delta-E= -0.000057337883 Rises=F Damp=F - DIIS: error= 3.47D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711825840027 IErMin= 5 ErrMin= 3.47D-04 - ErrMax= 3.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 9.42D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03 - Coeff-Com: 0.618D-02-0.722D-01 0.261D-01 0.283D+00 0.757D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.616D-02-0.719D-01 0.260D-01 0.282D+00 0.758D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.89D-05 MaxDP=9.74D-04 DE=-5.73D-05 OVMax= 6.48D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.711855835938 Delta-E= -0.000029995911 Rises=F Damp=F - DIIS: error= 3.15D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711855835938 IErMin= 6 ErrMin= 3.15D-04 - ErrMax= 3.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.95D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.15D-03 - Coeff-Com: -0.259D-02 0.660D-01-0.124D+00-0.538D+00-0.471D+00 0.207D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.258D-02 0.658D-01-0.124D+00-0.536D+00-0.470D+00 0.207D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.82D-05 MaxDP=2.33D-03 DE=-3.00D-05 OVMax= 1.69D-02 - - Cycle 7 Pass 0 IDiag 1: - E= -230.711917311604 Delta-E= -0.000061475666 Rises=F Damp=F - DIIS: error= 2.32D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711917311604 IErMin= 7 ErrMin= 2.32D-04 - ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-06 BMatP= 1.20D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 - Coeff-Com: -0.684D-02 0.831D-01-0.242D-01-0.335D+00-0.875D+00 0.112D+00 - Coeff-Com: 0.205D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.682D-02 0.829D-01-0.242D-01-0.335D+00-0.873D+00 0.111D+00 - Coeff: 0.204D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.98D-05 MaxDP=3.70D-03 DE=-6.15D-05 OVMax= 2.80D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.711973311098 Delta-E= -0.000055999494 Rises=F Damp=F - DIIS: error= 8.29D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711973311098 IErMin= 8 ErrMin= 8.29D-05 - ErrMax= 8.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-07 BMatP= 6.28D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.173D-02-0.317D-01 0.355D-01 0.208D+00 0.320D+00-0.634D+00 - Coeff-Com: -0.377D+00 0.148D+01 - Coeff: 0.173D-02-0.317D-01 0.355D-01 0.208D+00 0.320D+00-0.634D+00 - Coeff: -0.377D+00 0.148D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.00D-05 MaxDP=1.40D-03 DE=-5.60D-05 OVMax= 1.05D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.711979822402 Delta-E= -0.000006511304 Rises=F Damp=F - DIIS: error= 2.03D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711979822402 IErMin= 9 ErrMin= 2.03D-05 - ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 9.95D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.605D-03-0.765D-02 0.423D-02 0.235D-01 0.100D+00-0.217D-01 - Coeff-Com: -0.218D+00-0.333D-01 0.115D+01 - Coeff: 0.605D-03-0.765D-02 0.423D-02 0.235D-01 0.100D+00-0.217D-01 - Coeff: -0.218D+00-0.333D-01 0.115D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.95D-06 MaxDP=3.44D-04 DE=-6.51D-06 OVMax= 2.42D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 10 Pass 1 IDiag 1: - E= -230.711954622376 Delta-E= 0.000025200026 Rises=F Damp=F - DIIS: error= 1.73D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711954622376 IErMin= 1 ErrMin= 1.73D-05 - ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-07 BMatP= 4.52D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.95D-06 MaxDP=3.44D-04 DE= 2.52D-05 OVMax= 6.58D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.711954709387 Delta-E= -0.000000087011 Rises=F Damp=F - DIIS: error= 5.98D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711954709387 IErMin= 2 ErrMin= 5.98D-06 - ErrMax= 5.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 4.52D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.801D-02 0.101D+01 - Coeff: -0.801D-02 0.101D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.89D-07 MaxDP=1.85D-05 DE=-8.70D-08 OVMax= 4.70D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711954714596 Delta-E= -0.000000005209 Rises=F Damp=F - DIIS: error= 5.04D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711954714596 IErMin= 3 ErrMin= 5.04D-06 - ErrMax= 5.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.87D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.382D-01 0.462D+00 0.576D+00 - Coeff: -0.382D-01 0.462D+00 0.576D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.82D-07 MaxDP=4.80D-06 DE=-5.21D-09 OVMax= 2.58D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711954718180 Delta-E= -0.000000003584 Rises=F Damp=F - DIIS: error= 2.20D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711954718180 IErMin= 4 ErrMin= 2.20D-06 - ErrMax= 2.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.30D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.738D-02 0.214D-02 0.114D+00 0.891D+00 - Coeff: -0.738D-02 0.214D-02 0.114D+00 0.891D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.38D-07 MaxDP=6.19D-06 DE=-3.58D-09 OVMax= 3.63D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711954719369 Delta-E= -0.000000001189 Rises=F Damp=F - DIIS: error= 1.81D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711954719369 IErMin= 5 ErrMin= 1.81D-06 - ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.14D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.727D-02-0.155D+00-0.131D+00 0.593D+00 0.686D+00 - Coeff: 0.727D-02-0.155D+00-0.131D+00 0.593D+00 0.686D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.19D-07 MaxDP=5.63D-06 DE=-1.19D-09 OVMax= 3.60D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711954720337 Delta-E= -0.000000000968 Rises=F Damp=F - DIIS: error= 1.52D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711954720337 IErMin= 6 ErrMin= 1.52D-06 - ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-10 BMatP= 1.06D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.294D-02-0.246D-02-0.502D-01-0.292D+00-0.983D-01 0.144D+01 - Coeff: 0.294D-02-0.246D-02-0.502D-01-0.292D+00-0.983D-01 0.144D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.64D-07 MaxDP=8.35D-06 DE=-9.68D-10 OVMax= 5.62D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711954721350 Delta-E= -0.000000001013 Rises=F Damp=F - DIIS: error= 1.12D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711954721350 IErMin= 7 ErrMin= 1.12D-06 - ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 2.70D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.480D-02 0.767D-01 0.841D-01-0.161D+00-0.332D+00-0.562D+00 - Coeff-Com: 0.190D+01 - Coeff: -0.480D-02 0.767D-01 0.841D-01-0.161D+00-0.332D+00-0.562D+00 - Coeff: 0.190D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.10D-07 MaxDP=1.02D-05 DE=-1.01D-09 OVMax= 7.32D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711954722250 Delta-E= -0.000000000900 Rises=F Damp=F - DIIS: error= 6.88D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711954722250 IErMin= 8 ErrMin= 6.88D-07 - ErrMax= 6.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-11 BMatP= 1.54D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.120D-02-0.101D-01 0.241D-01 0.192D+00 0.166D+00-0.938D+00 - Coeff-Com: -0.139D+00 0.171D+01 - Coeff: -0.120D-02-0.101D-01 0.241D-01 0.192D+00 0.166D+00-0.938D+00 - Coeff: -0.139D+00 0.171D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.03D-07 MaxDP=9.45D-06 DE=-9.00D-10 OVMax= 7.11D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.711954722762 Delta-E= -0.000000000512 Rises=F Damp=F - DIIS: error= 3.16D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711954722762 IErMin= 9 ErrMin= 3.16D-07 - ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 7.31D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.204D-02-0.458D-01-0.337D-01 0.141D+00 0.297D+00-0.830D-01 - Coeff-Com: -0.107D+01 0.618D+00 0.117D+01 - Coeff: 0.204D-02-0.458D-01-0.337D-01 0.141D+00 0.297D+00-0.830D-01 - Coeff: -0.107D+01 0.618D+00 0.117D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.29D-07 MaxDP=5.80D-06 DE=-5.12D-10 OVMax= 4.53D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.711954722897 Delta-E= -0.000000000134 Rises=F Damp=F - DIIS: error= 1.05D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711954722897 IErMin=10 ErrMin= 1.05D-07 - ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-12 BMatP= 2.71D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.145D-03 0.109D-01 0.337D-02-0.865D-01-0.618D-01 0.195D+00 - Coeff-Com: 0.247D+00-0.495D+00-0.259D+00 0.145D+01 - Coeff: -0.145D-03 0.109D-01 0.337D-02-0.865D-01-0.618D-01 0.195D+00 - Coeff: 0.247D+00-0.495D+00-0.259D+00 0.145D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.20D-08 MaxDP=2.09D-06 DE=-1.34D-10 OVMax= 1.44D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.711954722907 Delta-E= -0.000000000010 Rises=F Damp=F - DIIS: error= 3.55D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711954722907 IErMin=11 ErrMin= 3.55D-08 - ErrMax= 3.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-13 BMatP= 3.51D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.199D-03 0.328D-02 0.383D-02-0.517D-02-0.114D-01-0.361D-01 - Coeff-Com: 0.832D-01 0.111D-01-0.866D-01-0.220D+00 0.126D+01 - Coeff: -0.199D-03 0.328D-02 0.383D-02-0.517D-02-0.114D-01-0.361D-01 - Coeff: 0.832D-01 0.111D-01-0.866D-01-0.220D+00 0.126D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.79D-09 MaxDP=3.34D-07 DE=-1.05D-11 OVMax= 1.83D-06 - - SCF Done: E(UM062X) = -230.711954723 A.U. after 20 cycles - NFock= 20 Conv=0.58D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294913077856D+02 PE=-7.852067620739D+02 EE= 2.029684664656D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:47:38 2019, MaxMem= 671088640 cpu: 601.0 elap: 45.1 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 5.79D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709392 working-precision words and 3280 shell-pairs - IPart= 0 NShTot= 3280 NBatch= 61 AvBLen= 53.8 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - PRISM was handed 33461291 working-precision words and 3388 shell-pairs - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 1 NShTot= 203 NBatch= 57 AvBLen= 3.6 - IPart= 0 NShTot= 207 NBatch= 61 AvBLen= 3.4 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 5 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 7 NShTot= 171 NBatch= 30 AvBLen= 5.7 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 3 NShTot= 190 NBatch= 47 AvBLen= 4.0 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 11 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 4 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 6 NShTot= 176 NBatch= 34 AvBLen= 5.2 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475059 working-precision words and 3159 shell-pairs - PRISM was handed 33475059 working-precision words and 3159 shell-pairs - PRISM was handed 33475059 working-precision words and 3159 shell-pairs - PRISM was handed 33475059 working-precision words and 3159 shell-pairs - PRISM was handed 33475059 working-precision words and 3159 shell-pairs - PRISM was handed 33475059 working-precision words and 3159 shell-pairs - PRISM was handed 33475059 working-precision words and 3159 shell-pairs - PRISM was handed 33475059 working-precision words and 3159 shell-pairs - PRISM was handed 33475059 working-precision words and 3159 shell-pairs - PRISM was handed 33475059 working-precision words and 3159 shell-pairs - PRISM was handed 33475059 working-precision words and 3159 shell-pairs - PRISM was handed 33475059 working-precision words and 3159 shell-pairs - PRISM was handed 33475059 working-precision words and 3159 shell-pairs - PRISM was handed 33475059 working-precision words and 3159 shell-pairs - PRISM was handed 33475059 working-precision words and 3159 shell-pairs - PRISM was handed 33475059 working-precision words and 3159 shell-pairs - PRISM was handed 33475059 working-precision words and 3159 shell-pairs - PRISM was handed 33475059 working-precision words and 3159 shell-pairs - PRISM was handed 33475059 working-precision words and 3159 shell-pairs - PRISM was handed 33475059 working-precision words and 3159 shell-pairs - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 19 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 12 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 8 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 14 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 7 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 17 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 9 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 0 NShTot= 2145 NBatch= 195 AvBLen= 11.0 - IPart= 4 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 1 NShTot= 2013 NBatch= 183 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.207031249798D-01 Y= 2.285814367715D-01 Z= 5.732427814964D-01 - I= 1 X= -1.430603929800D-01 Y= -1.265190829873D+00 Z= 9.211420176826D+00 - I= 2 X= -3.241666746942D+00 Y= -6.146575226497D-02 Z= -1.141284141228D+01 - I= 3 X= 2.550623035253D+00 Y= 2.540325020924D+00 Z= 1.063104748836D-02 - I= 4 X= 2.699724708223D+00 Y= -2.309315084808D+00 Z= 1.008750429076D-01 - I= 5 X= 2.641661703717D+00 Y= 1.481498035657D+00 Z= -5.729817609950D-01 - I= 6 X= -5.750929156676D-01 Y= 1.421801193878D+00 Z= 2.424333951614D+00 - I= 7 X= -1.425552653464D+00 Y= 1.373100214482D+00 Z= -1.970851479368D+00 - I= 8 X= 1.924903784213D+00 Y= -1.223432850413D+00 Z= 1.912147934547D+00 - I= 9 X= 1.157681462634D+00 Y= -1.379079491699D+00 Z= -2.373301092541D+00 - I= 10 X= -3.530366681010D+00 Y= 1.192509390617D+00 Z= 2.139728676892D+00 - I= 11 X= -2.058855303976D+00 Y= -1.770749846498D+00 Z= 5.308389149062D-01 - Leave Link 701 at Thu May 23 14:47:38 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:47:39 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731857 working-precision words and 3283 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5390686 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471230 working-precision words and 3283 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471230 working-precision words and 3283 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471230 working-precision words and 3283 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471230 working-precision words and 3283 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471230 working-precision words and 3283 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471230 working-precision words and 3283 shell-pairs - PrismC was handed 33471230 working-precision words and 3283 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471230 working-precision words and 3283 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471230 working-precision words and 3283 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471230 working-precision words and 3283 shell-pairs - PrismC was handed 33471230 working-precision words and 3283 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471230 working-precision words and 3283 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471230 working-precision words and 3283 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471230 working-precision words and 3283 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471230 working-precision words and 3283 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471230 working-precision words and 3283 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471230 working-precision words and 3283 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471230 working-precision words and 3283 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471230 working-precision words and 3283 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471230 working-precision words and 3283 shell-pairs - IPart= 7 NShTot= 258190 NShNF= 258190 NShFF= 0 MinMC= 7 - NShCPU= 258190 NBCPU= 5843 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 250077 NShNF= 250077 NShFF= 0 MinMC= 7 - NShCPU= 250077 NBCPU= 5566 AvBCPU= 44.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 240780 NShNF= 240780 NShFF= 0 MinMC= 7 - NShCPU= 240780 NBCPU= 5864 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 243222 NShNF= 243222 NShFF= 0 MinMC= 7 - NShCPU= 243222 NBCPU= 5495 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 235957 NShNF= 235957 NShFF= 0 MinMC= 7 - NShCPU= 235957 NBCPU= 5589 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 232493 NShNF= 232493 NShFF= 0 MinMC= 7 - NShCPU= 232493 NBCPU= 5356 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 271539 NShNF= 271539 NShFF= 0 MinMC= 7 - NShCPU= 271539 NBCPU= 6005 AvBCPU= 45.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 240207 NShNF= 240207 NShFF= 0 MinMC= 7 - NShCPU= 240207 NBCPU= 5985 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 244591 NShNF= 244591 NShFF= 0 MinMC= 7 - NShCPU= 244591 NBCPU= 5192 AvBCPU= 47.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 245278 NShNF= 245278 NShFF= 0 MinMC= 7 - NShCPU= 245278 NBCPU= 5857 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 239365 NShNF= 239365 NShFF= 0 MinMC= 7 - NShCPU= 239365 NBCPU= 4751 AvBCPU= 50.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 114324 NShNF= 114324 NShFF= 0 MinMC= 7 - NShCPU= 114324 NBCPU= 3158 AvBCPU= 36.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 244654 NShNF= 244654 NShFF= 0 MinMC= 7 - NShCPU= 244654 NBCPU= 5886 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 127233 NShNF= 127233 NShFF= 0 MinMC= 7 - NShCPU= 127233 NBCPU= 3015 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 195918 NShNF= 195918 NShFF= 0 MinMC= 7 - NShCPU= 195918 NBCPU= 5477 AvBCPU= 35.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 220373 NShNF= 220373 NShFF= 0 MinMC= 7 - NShCPU= 220373 NBCPU= 4812 AvBCPU= 45.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 112858 NShNF= 112858 NShFF= 0 MinMC= 7 - NShCPU= 112858 NBCPU= 3090 AvBCPU= 36.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 127805 NShNF= 127805 NShFF= 0 MinMC= 7 - NShCPU= 127805 NBCPU= 3327 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 221377 NShNF= 221377 NShFF= 0 MinMC= 7 - NShCPU= 221377 NBCPU= 5435 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 232464 NShNF= 232464 NShFF= 0 MinMC= 7 - NShCPU= 232464 NBCPU= 5568 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5799937 LenVP= 33471231 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 3 10691 of 11666 points in 10 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10708 of 11504 points in 10 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 13369 of 15768 points in 15 batches and 112 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 7844 of 8688 points in 9 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 11145 of 12678 points in 11 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 8422 of 9256 points in 10 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11257 of 12334 points in 11 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11672 of 13210 points in 14 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11123 of 11842 points in 12 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 13200 of 14286 points in 12 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10272 of 10950 points in 11 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 12380 of 14096 points in 14 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10318 of 11062 points in 9 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9276 of 10100 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10853 of 11786 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 8490 of 8864 points in 8 batches and 33 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11286 of 12284 points in 11 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 12272 of 14496 points in 14 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 14731 of 15460 points in 13 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 15623 of 17026 points in 15 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.207031249798D-01 Y= 2.285814367715D-01 Z= 5.732427814964D-01 - I= 1 X= -4.529531393559D-03 Y= 1.788767948943D-03 Z= -1.846552854401D-03 - I= 2 X= 2.987990741766D-03 Y= -1.146652940175D-03 Z= -2.511368401786D-03 - I= 3 X= 6.951512063975D-04 Y= 7.802695394421D-05 Z= -1.506045258947D-04 - I= 4 X= -9.617228323160D-04 Y= 4.639182720680D-04 Z= -5.945943335545D-04 - I= 5 X= -4.226492403880D-05 Y= -1.188468435043D-05 Z= -7.823075373004D-05 - I= 6 X= 1.875335759757D-04 Y= 1.103195067549D-04 Z= 2.471314794446D-04 - I= 7 X= -8.209093832834D-05 Y= 1.727699065768D-05 Z= 1.110619740869D-04 - I= 8 X= -2.786705497737D-05 Y= 1.312277955290D-04 Z= 7.762981423065D-05 - I= 9 X= 3.628621912624D-04 Y= -1.301154282463D-04 Z= 2.500957284388D-04 - I= 10 X= 1.504822417604D-03 Y= -7.650991268091D-04 Z= 4.266162956683D-03 - I= 11 X= -9.488298974780D-05 Y= -5.357852882932D-04 Z= 2.292689163219D-04 - Leave Link 703 at Thu May 23 14:47:43 2019, MaxMem= 671088640 cpu: 79.3 elap: 4.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.20703125D-01 2.28581437D-01 5.73242781D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.004529531 0.001788768 -0.001846553 - 2 8 0.002987991 -0.001146653 -0.002511368 - 3 6 0.000695151 0.000078027 -0.000150605 - 4 6 -0.000961723 0.000463918 -0.000594594 - 5 1 -0.000042265 -0.000011885 -0.000078231 - 6 1 0.000187534 0.000110320 0.000247131 - 7 1 -0.000082091 0.000017277 0.000111062 - 8 1 -0.000027867 0.000131228 0.000077630 - 9 1 0.000362862 -0.000130115 0.000250096 - 10 1 0.001504822 -0.000765099 0.004266163 - 11 1 -0.000094883 -0.000535785 0.000229269 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.004529531 RMS 0.001429678 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.003776762 -0.002910358 0.002095707 - 2 8 0.002762049 -0.001626479 -0.002505100 - 3 6 0.000700675 -0.000064491 -0.000130002 - 4 6 -0.000766054 -0.000833763 0.000460081 - 5 1 -0.000038294 -0.000076938 -0.000025723 - 6 1 0.000191732 0.000230298 0.000136437 - 7 1 -0.000082493 0.000088596 0.000068686 - 8 1 0.000001391 0.000032541 0.000151535 - 9 1 0.000298764 0.000326320 -0.000124105 - 10 1 0.000954179 0.004479244 0.000275559 - 11 1 -0.000245188 0.000355031 -0.000403075 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.004479244 RMS 0.001429678 - Final forces over variables, Energy=-2.30711955D+02: - 3.41250429D-03-3.17557570D-04 2.44359982D-04 2.95981353D-05 - -2.71937588D-05-3.42038266D-05 7.44571396D-05 3.76430761D-06 - -1.78105174D-05 1.33149749D-04 6.45306375D-03-2.86034507D-03 - -3.60466911D-03-2.58382698D-05-1.64328987D-05 1.10650250D-04 - 2.38382632D-05-7.81594352D-05-1.77693359D-05-2.53760888D-04 - -4.29003626D-05 6.80397975D-04-4.09509027D-05-1.76852004D-04 - -1.85231414D-04 3.90097681D-04-1.07561010D-04 2.85600502D-04 - 1.07806975D-04-1.63255684D-04 8.91638991D-05-9.76725094D-05 - -1.64927073D-04 8.74925099D-05-9.93438987D-05-2.04574283D-04 - 4.78453002D-05-1.38991108D-04 8.16007023D-05 7.60848205D-05 - -1.59742792D-04 - Leave Link 716 at Thu May 23 14:47:43 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.005356284 RMS 0.001157048 - Search for a saddle point. - Step number 86 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 85 86 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00097 -0.00024 0.00191 0.00311 0.00602 - Eigenvalues --- 0.01661 0.02589 0.03733 0.04521 0.04564 - Eigenvalues --- 0.04716 0.09066 0.11536 0.11918 0.13347 - Eigenvalues --- 0.14330 0.16189 0.17415 0.29851 0.33731 - Eigenvalues --- 0.33922 0.34302 0.34905 0.35159 0.36651 - Eigenvalues --- 0.48817 0.53000 - Eigenvectors required to have negative eigenvalues: - D1 D3 D2 A16 D13 - 1 -0.77459 -0.59053 0.15535 -0.07268 -0.06906 - D14 A2 D15 A3 A1 - 1 -0.06572 -0.06520 -0.06100 0.04788 -0.04650 - Eigenvalue 2 is -2.42D-04 should be greater than 0.000000 Eigenvector: - D15 D14 D13 D2 D3 - 1 -0.50519 -0.50204 -0.50059 0.33975 0.31420 - A16 R3 A2 A3 D1 - 1 -0.11379 0.08003 -0.05608 0.03914 -0.02660 - RFO step: Lambda0=1.933737952D-04 Lambda=-5.16724503D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.09877395 RMS(Int)= 0.06490112 - Iteration 2 RMS(Cart)= 0.07648856 RMS(Int)= 0.00609809 - Iteration 3 RMS(Cart)= 0.01089929 RMS(Int)= 0.00156340 - Iteration 4 RMS(Cart)= 0.00006293 RMS(Int)= 0.00156266 - Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00156266 - ITry= 1 IFail=0 DXMaxC= 4.26D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47213 -0.00242 0.00000 0.00081 0.00081 2.47293 - R2 1.83780 0.00017 0.00000 -0.00023 -0.00023 1.83757 - R3 4.86482 0.00004 0.00000 0.10449 0.10449 4.96931 - R4 2.87863 -0.00015 0.00000 0.00025 0.00025 2.87888 - R5 2.05958 0.00003 0.00000 0.00020 0.00020 2.05978 - R6 2.06057 -0.00020 0.00000 -0.00108 -0.00108 2.05948 - R7 2.05871 0.00002 0.00000 0.00019 0.00019 2.05890 - R8 2.06037 0.00000 0.00000 -0.00049 -0.00049 2.05988 - R9 2.05914 0.00005 0.00000 0.00030 0.00030 2.05944 - R10 2.05797 -0.00042 0.00000 -0.00011 -0.00011 2.05786 - A1 1.88112 -0.00536 0.00000 -0.01607 -0.02171 1.85940 - A2 1.45619 0.00271 0.00000 -0.06729 -0.07291 1.38328 - A3 2.92625 0.00288 0.00000 0.11850 0.11299 3.03923 - A4 1.94322 0.00002 0.00000 0.00069 0.00069 1.94391 - A5 1.93858 -0.00002 0.00000 -0.00016 -0.00016 1.93842 - A6 1.93590 -0.00006 0.00000 0.00032 0.00032 1.93622 - A7 1.88040 0.00006 0.00000 0.00060 0.00060 1.88100 - A8 1.88524 0.00000 0.00000 -0.00080 -0.00080 1.88445 - A9 1.87789 -0.00000 0.00000 -0.00071 -0.00071 1.87718 - A10 1.93748 0.00060 0.00000 0.00347 0.00348 1.94096 - A11 1.94158 0.00008 0.00000 -0.00173 -0.00174 1.93985 - A12 1.94171 -0.00146 0.00000 -0.00487 -0.00487 1.93684 - A13 1.87613 -0.00004 0.00000 0.00208 0.00208 1.87821 - A14 1.88276 0.00041 0.00000 0.00162 0.00163 1.88438 - A15 1.88140 0.00046 0.00000 -0.00037 -0.00038 1.88102 - A16 2.25410 -0.00090 0.00000 -0.08738 -0.08738 2.16673 - D1 2.69993 0.00004 0.00000 0.28328 0.28191 2.98185 - D2 1.45112 0.00032 0.00000 0.25835 0.25685 1.70798 - D3 -2.11261 -0.00027 0.00000 0.52166 0.52315 -1.58946 - D4 1.07770 0.00009 0.00000 -0.00429 -0.00429 1.07342 - D5 -1.01071 -0.00032 0.00000 -0.00808 -0.00808 -1.01878 - D6 -3.10862 0.00003 0.00000 -0.00316 -0.00316 -3.11178 - D7 -1.01794 0.00001 0.00000 -0.00540 -0.00540 -1.02333 - D8 -3.10634 -0.00040 0.00000 -0.00919 -0.00919 -3.11553 - D9 1.07893 -0.00005 0.00000 -0.00427 -0.00427 1.07466 - D10 -3.10553 0.00007 0.00000 -0.00461 -0.00461 -3.11014 - D11 1.08925 -0.00034 0.00000 -0.00840 -0.00840 1.08085 - D12 -1.00867 0.00001 0.00000 -0.00348 -0.00349 -1.01215 - D13 0.01376 -0.00024 0.00000 -0.32122 -0.32122 -0.30746 - D14 2.14270 -0.00013 0.00000 -0.31887 -0.31887 1.82383 - D15 -2.11938 0.00027 0.00000 -0.31580 -0.31580 -2.43518 - Item Value Threshold Converged? - Maximum Force 0.005356 0.000450 NO - RMS Force 0.001157 0.000300 NO - Maximum Displacement 0.426017 0.001800 NO - RMS Displacement 0.152979 0.001200 NO - Predicted change in Energy=-2.496369D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:47:43 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.409662 -0.393348 -0.547886 - 2 8 0 1.371112 0.869073 -0.205408 - 3 6 0 -1.797740 0.071011 -0.377398 - 4 6 0 -1.552835 -0.415297 1.045415 - 5 1 0 -2.863154 0.123729 -0.601410 - 6 1 0 -1.337592 -0.597737 -1.104564 - 7 1 0 -1.373013 1.062921 -0.528347 - 8 1 0 -1.948279 -1.420422 1.192169 - 9 1 0 -2.034587 0.238035 1.772571 - 10 1 0 2.107739 -0.476673 -1.219678 - 11 1 0 -0.487932 -0.436864 1.272083 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308619 0.000000 - 3 C 3.245323 3.272324 0.000000 - 4 C 3.363849 3.429815 1.523440 0.000000 - 5 H 4.304323 4.317565 1.089986 2.172445 0.000000 - 6 H 2.810528 3.208908 1.089831 2.168415 1.760971 - 7 H 3.140761 2.769853 1.089525 2.166608 1.762936 - 8 H 3.918984 4.267711 2.170385 1.090041 2.537386 - 9 H 4.200716 3.988658 2.169415 1.089809 2.517018 - 10 H 0.972399 1.839129 4.032636 4.305139 5.045049 - 11 H 2.629647 2.710073 2.166638 1.088973 3.076674 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758143 0.000000 - 8 H 2.514901 3.075402 0.000000 - 9 H 3.076073 2.532261 1.759203 0.000000 - 10 H 3.449378 3.868323 4.812374 5.159770 0.000000 - 11 H 2.529082 2.504850 1.762494 1.760147 3.598329 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.05D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.598107 -0.112709 0.580845 - 2 8 0 -1.616551 0.013810 -0.721513 - 3 6 0 1.472432 0.784842 0.034661 - 4 6 0 1.655948 -0.726836 -0.010301 - 5 1 0 2.432167 1.301380 0.047519 - 6 1 0 0.920543 1.086101 0.924826 - 7 1 0 0.913722 1.135175 -0.832619 - 8 1 0 2.186966 -1.086003 0.871293 - 9 1 0 2.230323 -1.027234 -0.886394 - 10 1 0 -2.430592 0.268904 0.907799 - 11 1 0 0.693855 -1.235161 -0.053237 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7505853 2.7707872 2.7053410 - Leave Link 202 at Thu May 23 14:47:43 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.6886123179 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:47:43 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.15D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:47:43 2019, MaxMem= 671088640 cpu: 5.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:47:43 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999495 -0.029902 0.006799 -0.008343 Ang= -3.64 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652856153148 - Leave Link 401 at Thu May 23 14:47:44 2019, MaxMem= 671088640 cpu: 12.6 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.694598677513 - DIIS: error= 1.13D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.694598677513 IErMin= 1 ErrMin= 1.13D-02 - ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-02 BMatP= 5.66D-02 - IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.39D-03 MaxDP=3.62D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.545939861099 Delta-E= 0.148658816414 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.67D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.694598677513 IErMin= 1 ErrMin= 1.13D-02 - ErrMax= 4.67D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.72D-01 BMatP= 5.66D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.932D+00 0.678D-01 - Coeff: 0.932D+00 0.678D-01 - Gap= 0.476 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=4.90D-04 MaxDP=1.12D-02 DE= 1.49D-01 OVMax= 1.32D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.710749708110 Delta-E= -0.164809847012 Rises=F Damp=F - DIIS: error= 2.73D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.710749708110 IErMin= 3 ErrMin= 2.73D-03 - ErrMax= 2.73D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.71D-03 BMatP= 5.66D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.880D-01 0.518D-01 0.104D+01 - Coeff: -0.880D-01 0.518D-01 0.104D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.38D-04 MaxDP=3.09D-03 DE=-1.65D-01 OVMax= 1.38D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711928517396 Delta-E= -0.001178809285 Rises=F Damp=F - DIIS: error= 1.03D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711928517396 IErMin= 4 ErrMin= 1.03D-03 - ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.20D-04 BMatP= 3.71D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.404D-01 0.844D-02 0.330D+00 0.702D+00 - Coeff: -0.404D-01 0.844D-02 0.330D+00 0.702D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.79D-05 MaxDP=1.60D-03 DE=-1.18D-03 OVMax= 6.97D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.712025722438 Delta-E= -0.000097205042 Rises=F Damp=F - DIIS: error= 6.63D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712025722438 IErMin= 5 ErrMin= 6.63D-04 - ErrMax= 6.63D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.17D-04 BMatP= 5.20D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.107D-01-0.272D-02 0.414D-01 0.416D+00 0.556D+00 - Coeff: -0.107D-01-0.272D-02 0.414D-01 0.416D+00 0.556D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.09D-05 MaxDP=7.90D-04 DE=-9.72D-05 OVMax= 4.64D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.712077471427 Delta-E= -0.000051748988 Rises=F Damp=F - DIIS: error= 2.75D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712077471427 IErMin= 6 ErrMin= 2.75D-04 - ErrMax= 2.75D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-05 BMatP= 2.17D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.250D-02-0.123D-02-0.398D-01 0.331D-02 0.118D+00 0.918D+00 - Coeff: 0.250D-02-0.123D-02-0.398D-01 0.331D-02 0.118D+00 0.918D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.92D-05 MaxDP=8.76D-04 DE=-5.17D-05 OVMax= 6.33D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.712103299804 Delta-E= -0.000025828377 Rises=F Damp=F - DIIS: error= 2.50D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712103299804 IErMin= 7 ErrMin= 2.50D-04 - ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.37D-06 BMatP= 1.57D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.433D-03 0.126D-02 0.162D-01-0.685D-01-0.221D+00-0.558D+00 - Coeff-Com: 0.183D+01 - Coeff: 0.433D-03 0.126D-02 0.162D-01-0.685D-01-0.221D+00-0.558D+00 - Coeff: 0.183D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.23D-05 MaxDP=1.52D-03 DE=-2.58D-05 OVMax= 1.12D-02 - - Cycle 8 Pass 0 IDiag 1: - E= -230.712138035982 Delta-E= -0.000034736178 Rises=F Damp=F - DIIS: error= 1.94D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712138035982 IErMin= 8 ErrMin= 1.94D-04 - ErrMax= 1.94D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.57D-06 BMatP= 8.37D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.216D-02 0.102D-03 0.264D-01 0.471D-01 0.221D-01-0.510D+00 - Coeff-Com: -0.108D+01 0.249D+01 - Coeff: -0.216D-02 0.102D-03 0.264D-01 0.471D-01 0.221D-01-0.510D+00 - Coeff: -0.108D+01 0.249D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.80D-05 MaxDP=2.80D-03 DE=-3.47D-05 OVMax= 2.03D-02 - - Cycle 9 Pass 0 IDiag 1: - E= -230.712175869762 Delta-E= -0.000037833780 Rises=F Damp=F - DIIS: error= 8.90D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712175869762 IErMin= 9 ErrMin= 8.90D-05 - ErrMax= 8.90D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-06 BMatP= 4.57D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.919D-03-0.239D-03 0.402D-02 0.297D-01 0.871D-01-0.766D-02 - Coeff-Com: -0.829D+00 0.717D+00 0.100D+01 - Coeff: -0.919D-03-0.239D-03 0.402D-02 0.297D-01 0.871D-01-0.766D-02 - Coeff: -0.829D+00 0.717D+00 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.16D-05 MaxDP=1.09D-03 DE=-3.78D-05 OVMax= 7.59D-03 - - Cycle 10 Pass 0 IDiag 1: - E= -230.712182484028 Delta-E= -0.000006614266 Rises=F Damp=F - DIIS: error= 4.69D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712182484028 IErMin=10 ErrMin= 4.69D-05 - ErrMax= 4.69D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.94D-07 BMatP= 1.49D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.104D-02 0.746D-05-0.152D-01-0.318D-01 0.205D-01 0.290D+00 - Coeff-Com: 0.573D+00-0.145D+01 0.795D-01 0.153D+01 - Coeff: 0.104D-02 0.746D-05-0.152D-01-0.318D-01 0.205D-01 0.290D+00 - Coeff: 0.573D+00-0.145D+01 0.795D-01 0.153D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.76D-05 MaxDP=9.90D-04 DE=-6.61D-06 OVMax= 6.15D-03 - - Cycle 11 Pass 0 IDiag 1: - E= -230.712184936531 Delta-E= -0.000002452502 Rises=F Damp=F - DIIS: error= 1.48D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712184936531 IErMin=11 ErrMin= 1.48D-05 - ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.67D-08 BMatP= 5.94D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.224D-04 0.118D-05 0.864D-03-0.200D-02-0.326D-02-0.422D-01 - Coeff-Com: 0.144D-01 0.114D+00-0.157D+00-0.208D+00 0.128D+01 - Coeff: 0.224D-04 0.118D-05 0.864D-03-0.200D-02-0.326D-02-0.422D-01 - Coeff: 0.144D-01 0.114D+00-0.157D+00-0.208D+00 0.128D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.96D-06 MaxDP=2.34D-04 DE=-2.45D-06 OVMax= 1.35D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 12 Pass 1 IDiag 1: - E= -230.712175974656 Delta-E= 0.000008961875 Rises=F Damp=F - DIIS: error= 5.80D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712175974656 IErMin= 1 ErrMin= 5.80D-05 - ErrMax= 5.80D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-06 BMatP= 1.49D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.96D-06 MaxDP=2.34D-04 DE= 8.96D-06 OVMax= 1.96D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712176353636 Delta-E= -0.000000378980 Rises=F Damp=F - DIIS: error= 1.17D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712176353636 IErMin= 2 ErrMin= 1.17D-05 - ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.09D-08 BMatP= 1.49D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.315D-01 0.103D+01 - Coeff: -0.315D-01 0.103D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.81D-07 MaxDP=3.59D-05 DE=-3.79D-07 OVMax= 9.65D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712176365873 Delta-E= -0.000000012237 Rises=F Damp=F - DIIS: error= 9.43D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712176365873 IErMin= 3 ErrMin= 9.43D-06 - ErrMax= 9.43D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.87D-08 BMatP= 5.09D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.419D-01 0.527D+00 0.515D+00 - Coeff: -0.419D-01 0.527D+00 0.515D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.89D-07 MaxDP=1.32D-05 DE=-1.22D-08 OVMax= 2.66D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712176375107 Delta-E= -0.000000009234 Rises=F Damp=F - DIIS: error= 4.91D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712176375107 IErMin= 4 ErrMin= 4.91D-06 - ErrMax= 4.91D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.41D-09 BMatP= 4.87D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.115D-01 0.587D-01 0.155D+00 0.798D+00 - Coeff: -0.115D-01 0.587D-01 0.155D+00 0.798D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.69D-07 MaxDP=9.48D-06 DE=-9.23D-09 OVMax= 3.31D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.712176376883 Delta-E= -0.000000001776 Rises=F Damp=F - DIIS: error= 2.65D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712176376883 IErMin= 5 ErrMin= 2.65D-06 - ErrMax= 2.65D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.34D-09 BMatP= 3.41D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.646D-02-0.126D+00-0.105D+00 0.461D+00 0.764D+00 - Coeff: 0.646D-02-0.126D+00-0.105D+00 0.461D+00 0.764D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.42D-07 MaxDP=7.33D-06 DE=-1.78D-09 OVMax= 3.46D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.712176378218 Delta-E= -0.000000001335 Rises=F Damp=F - DIIS: error= 1.31D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712176378218 IErMin= 6 ErrMin= 1.31D-06 - ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.60D-10 BMatP= 2.34D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.715D-03 0.162D-01-0.341D-01-0.193D+00-0.275D+00 0.149D+01 - Coeff: 0.715D-03 0.162D-01-0.341D-01-0.193D+00-0.275D+00 0.149D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.51D-07 MaxDP=9.63D-06 DE=-1.33D-09 OVMax= 4.80D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.712176379157 Delta-E= -0.000000000939 Rises=F Damp=F - DIIS: error= 1.06D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712176379157 IErMin= 7 ErrMin= 1.06D-06 - ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-10 BMatP= 3.60D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.167D-02 0.364D-01 0.189D-01-0.123D+00-0.260D+00 0.108D+00 - Coeff-Com: 0.122D+01 - Coeff: -0.167D-02 0.364D-01 0.189D-01-0.123D+00-0.260D+00 0.108D+00 - Coeff: 0.122D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.21D-07 MaxDP=7.16D-06 DE=-9.39D-10 OVMax= 4.13D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -230.712176379701 Delta-E= -0.000000000545 Rises=F Damp=F - DIIS: error= 8.28D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712176379701 IErMin= 8 ErrMin= 8.28D-07 - ErrMax= 8.28D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.88D-11 BMatP= 1.62D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.273D-03-0.115D-01 0.157D-01 0.105D+00 0.163D+00-0.739D+00 - Coeff-Com: -0.339D-01 0.150D+01 - Coeff: -0.273D-03-0.115D-01 0.157D-01 0.105D+00 0.163D+00-0.739D+00 - Coeff: -0.339D-01 0.150D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.28D-07 MaxDP=6.99D-06 DE=-5.45D-10 OVMax= 4.49D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.712176380124 Delta-E= -0.000000000423 Rises=F Damp=F - DIIS: error= 5.82D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712176380124 IErMin= 9 ErrMin= 5.82D-07 - ErrMax= 5.82D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.92D-11 BMatP= 8.88D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.147D-02-0.340D-01-0.725D-02 0.106D+00 0.260D+00-0.243D+00 - Coeff-Com: -0.887D+00 0.106D+00 0.170D+01 - Coeff: 0.147D-02-0.340D-01-0.725D-02 0.106D+00 0.260D+00-0.243D+00 - Coeff: -0.887D+00 0.106D+00 0.170D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.60D-07 MaxDP=8.26D-06 DE=-4.23D-10 OVMax= 5.61D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.712176380458 Delta-E= -0.000000000334 Rises=F Damp=F - DIIS: error= 2.77D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712176380458 IErMin=10 ErrMin= 2.77D-07 - ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-11 BMatP= 4.92D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.179D-04 0.679D-02-0.226D-02-0.703D-01-0.769D-01 0.372D+00 - Coeff-Com: 0.114D+00-0.868D+00-0.704D-01 0.160D+01 - Coeff: 0.179D-04 0.679D-02-0.226D-02-0.703D-01-0.769D-01 0.372D+00 - Coeff: 0.114D+00-0.868D+00-0.704D-01 0.160D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.14D-07 MaxDP=5.75D-06 DE=-3.34D-10 OVMax= 3.99D-05 - - Cycle 22 Pass 1 IDiag 1: - E= -230.712176380555 Delta-E= -0.000000000096 Rises=F Damp=F - DIIS: error= 5.87D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712176380555 IErMin=11 ErrMin= 5.87D-08 - ErrMax= 5.87D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-12 BMatP= 1.55D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.264D-03 0.683D-02 0.144D-02-0.281D-01-0.513D-01 0.716D-01 - Coeff-Com: 0.188D+00-0.105D+00-0.345D+00 0.158D+00 0.110D+01 - Coeff: -0.264D-03 0.683D-02 0.144D-02-0.281D-01-0.513D-01 0.716D-01 - Coeff: 0.188D+00-0.105D+00-0.345D+00 0.158D+00 0.110D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.93D-08 MaxDP=1.45D-06 DE=-9.63D-11 OVMax= 1.02D-05 - - Cycle 23 Pass 1 IDiag 1: - E= -230.712176380559 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 1.61D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.712176380559 IErMin=12 ErrMin= 1.61D-08 - ErrMax= 1.61D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-13 BMatP= 1.43D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.561D-04 0.602D-03 0.576D-03 0.120D-02-0.795D-03-0.228D-01 - Coeff-Com: 0.193D-01 0.664D-01-0.536D-01-0.120D+00 0.175D+00 0.933D+00 - Coeff: -0.561D-04 0.602D-03 0.576D-03 0.120D-02-0.795D-03-0.228D-01 - Coeff: 0.193D-01 0.664D-01-0.536D-01-0.120D+00 0.175D+00 0.933D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.38D-09 MaxDP=1.52D-07 DE=-3.98D-12 OVMax= 1.11D-06 - - SCF Done: E(UM062X) = -230.712176381 A.U. after 23 cycles - NFock= 23 Conv=0.34D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294953508355D+02 PE=-7.865132587504D+02 EE= 2.036171192164D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:48:36 2019, MaxMem= 671088640 cpu: 702.4 elap: 52.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.38D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709052 working-precision words and 3278 shell-pairs - IPart= 0 NShTot= 3278 NBatch= 60 AvBLen= 54.6 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461057 working-precision words and 3391 shell-pairs - PRISM was handed 33461057 working-precision words and 3391 shell-pairs - PRISM was handed 33461057 working-precision words and 3391 shell-pairs - PRISM was handed 33461057 working-precision words and 3391 shell-pairs - PRISM was handed 33461057 working-precision words and 3391 shell-pairs - PRISM was handed 33461057 working-precision words and 3391 shell-pairs - PRISM was handed 33461057 working-precision words and 3391 shell-pairs - PRISM was handed 33461057 working-precision words and 3391 shell-pairs - PRISM was handed 33461057 working-precision words and 3391 shell-pairs - PRISM was handed 33461057 working-precision words and 3391 shell-pairs - PRISM was handed 33461057 working-precision words and 3391 shell-pairs - PRISM was handed 33461057 working-precision words and 3391 shell-pairs - PRISM was handed 33461057 working-precision words and 3391 shell-pairs - PRISM was handed 33461057 working-precision words and 3391 shell-pairs - PRISM was handed 33461057 working-precision words and 3391 shell-pairs - PRISM was handed 33461057 working-precision words and 3391 shell-pairs - PRISM was handed 33461057 working-precision words and 3391 shell-pairs - PRISM was handed 33461057 working-precision words and 3391 shell-pairs - PRISM was handed 33461057 working-precision words and 3391 shell-pairs - PRISM was handed 33461057 working-precision words and 3391 shell-pairs - IPart= 7 NShTot= 171 NBatch= 30 AvBLen= 5.7 - IPart= 6 NShTot= 175 NBatch= 34 AvBLen= 5.1 - IPart= 4 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 0 NShTot= 205 NBatch= 59 AvBLen= 3.5 - IPart= 2 NShTot= 194 NBatch= 49 AvBLen= 4.0 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 11 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 13 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 5 NShTot= 179 NBatch= 36 AvBLen= 5.0 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 1 NShTot= 203 NBatch= 57 AvBLen= 3.6 - IPart= 15 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 10 NShTot= 164 NBatch= 25 AvBLen= 6.6 - IPart= 14 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 9 NShTot= 167 NBatch= 27 AvBLen= 6.2 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33474822 working-precision words and 3168 shell-pairs - PRISM was handed 33474822 working-precision words and 3168 shell-pairs - PRISM was handed 33474822 working-precision words and 3168 shell-pairs - PRISM was handed 33474822 working-precision words and 3168 shell-pairs - PRISM was handed 33474822 working-precision words and 3168 shell-pairs - PRISM was handed 33474822 working-precision words and 3168 shell-pairs - PRISM was handed 33474822 working-precision words and 3168 shell-pairs - PRISM was handed 33474822 working-precision words and 3168 shell-pairs - PRISM was handed 33474822 working-precision words and 3168 shell-pairs - PRISM was handed 33474822 working-precision words and 3168 shell-pairs - PRISM was handed 33474822 working-precision words and 3168 shell-pairs - PRISM was handed 33474822 working-precision words and 3168 shell-pairs - PRISM was handed 33474822 working-precision words and 3168 shell-pairs - PRISM was handed 33474822 working-precision words and 3168 shell-pairs - PRISM was handed 33474822 working-precision words and 3168 shell-pairs - PRISM was handed 33474822 working-precision words and 3168 shell-pairs - PRISM was handed 33474822 working-precision words and 3168 shell-pairs - PRISM was handed 33474822 working-precision words and 3168 shell-pairs - PRISM was handed 33474822 working-precision words and 3168 shell-pairs - PRISM was handed 33474822 working-precision words and 3168 shell-pairs - IPart= 17 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 11 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 4 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 8 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 1 NShTot= 2057 NBatch= 187 AvBLen= 11.0 - IPart= 9 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 12 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 2 NShTot= 1969 NBatch= 179 AvBLen= 11.0 - IPart= 15 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 0 NShTot= 2123 NBatch= 193 AvBLen= 11.0 - IPart= 14 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 18 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 19 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 7 NShTot= 1771 NBatch= 161 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.017417232449D-01 Y= 2.297721679334D-01 Z= 5.753611114641D-01 - I= 1 X= -2.808823655400D-01 Y= -2.419435249974D+00 Z= 9.147510541664D+00 - I= 2 X= -3.240638724957D+00 Y= 8.079090391624D-01 Z= -1.136881032942D+01 - I= 3 X= 2.567785337116D+00 Y= 2.594015783275D+00 Z= 1.451013209494D-01 - I= 4 X= 2.807160302482D+00 Y= -2.257309627047D+00 Z= -9.973770218240D-03 - I= 5 X= 2.633990402203D+00 Y= 1.650977039908D+00 Z= 5.225839660330D-02 - I= 6 X= -1.087575550551D+00 Y= 1.239671096055D+00 Z= 2.292370947707D+00 - I= 7 X= -1.113291316498D+00 Y= 1.377915792895D+00 Z= -2.231220795949D+00 - I= 8 X= 1.579189613576D+00 Y= -1.283179384337D+00 Z= 2.171568563912D+00 - I= 9 X= 1.691940102197D+00 Y= -1.134980144340D+00 Z= -2.187881328527D+00 - I= 10 X= -3.535775121571D+00 Y= 1.345914316926D+00 Z= 2.120433041623D+00 - I= 11 X= -2.021902678457D+00 Y= -1.921498662525D+00 Z= -1.313565883424D-01 - Leave Link 701 at Thu May 23 14:48:36 2019, MaxMem= 671088640 cpu: 5.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:48:36 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731296 working-precision words and 3282 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5387403 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470890 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470890 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33470890 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470890 working-precision words and 3282 shell-pairs - PrismC was handed 33470890 working-precision words and 3282 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470890 working-precision words and 3282 shell-pairs - PrismC was handed 33470890 working-precision words and 3282 shell-pairs - PrismC was handed 33470890 working-precision words and 3282 shell-pairs - PrismC was handed 33470890 working-precision words and 3282 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470890 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470890 working-precision words and 3282 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33470890 working-precision words and 3282 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470890 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470890 working-precision words and 3282 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470890 working-precision words and 3282 shell-pairs - PrismC was handed 33470890 working-precision words and 3282 shell-pairs - PrismC was handed 33470890 working-precision words and 3282 shell-pairs - PrismC was handed 33470890 working-precision words and 3282 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470890 working-precision words and 3282 shell-pairs - PrismC was handed 33470890 working-precision words and 3282 shell-pairs - IPart= 14 NShTot= 195135 NShNF= 195135 NShFF= 0 MinMC= 7 - NShCPU= 195135 NBCPU= 4757 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 203879 NShNF= 203879 NShFF= 0 MinMC= 7 - NShCPU= 203879 NBCPU= 4821 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 202059 NShNF= 202059 NShFF= 0 MinMC= 7 - NShCPU= 202059 NBCPU= 5067 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 202382 NShNF= 202382 NShFF= 0 MinMC= 7 - NShCPU= 202382 NBCPU= 4512 AvBCPU= 44.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 203436 NShNF= 203436 NShFF= 0 MinMC= 7 - NShCPU= 203436 NBCPU= 5068 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 207610 NShNF= 207610 NShFF= 0 MinMC= 7 - NShCPU= 207610 NBCPU= 4971 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 214090 NShNF= 214090 NShFF= 0 MinMC= 7 - NShCPU= 214090 NBCPU= 5002 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 218912 NShNF= 218912 NShFF= 0 MinMC= 7 - NShCPU= 218912 NBCPU= 4972 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 215185 NShNF= 215185 NShFF= 0 MinMC= 7 - NShCPU= 215185 NBCPU= 4939 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 223484 NShNF= 223484 NShFF= 0 MinMC= 7 - NShCPU= 223484 NBCPU= 4606 AvBCPU= 48.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 218697 NShNF= 218697 NShFF= 0 MinMC= 7 - NShCPU= 218697 NBCPU= 5286 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 206213 NShNF= 206213 NShFF= 0 MinMC= 7 - NShCPU= 206213 NBCPU= 4884 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 221284 NShNF= 221284 NShFF= 0 MinMC= 7 - NShCPU= 221284 NBCPU= 4999 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 212875 NShNF= 212875 NShFF= 0 MinMC= 7 - NShCPU= 212875 NBCPU= 5078 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 226166 NShNF= 226166 NShFF= 0 MinMC= 7 - NShCPU= 226166 NBCPU= 5044 AvBCPU= 44.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 201239 NShNF= 201239 NShFF= 0 MinMC= 7 - NShCPU= 201239 NBCPU= 5254 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 216746 NShNF= 216746 NShFF= 0 MinMC= 7 - NShCPU= 216746 NBCPU= 4753 AvBCPU= 45.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 309745 NShNF= 309745 NShFF= 0 MinMC= 7 - NShCPU= 309745 NBCPU= 8507 AvBCPU= 36.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 226630 NShNF= 226630 NShFF= 0 MinMC= 7 - NShCPU= 226630 NBCPU= 5224 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 219404 NShNF= 219404 NShFF= 0 MinMC= 7 - NShCPU= 219404 NBCPU= 4852 AvBCPU= 45.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5792769 LenVP= 33470891 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 13 10014 of 11034 points in 11 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 12260 of 14328 points in 14 batches and 87 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11683 of 12986 points in 11 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10791 of 11364 points in 9 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11327 of 12208 points in 10 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10233 of 11280 points in 12 batches and 88 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11442 of 12866 points in 12 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 9320 of 10128 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10920 of 11576 points in 9 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10303 of 10648 points in 10 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11080 of 11750 points in 10 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 12568 of 14390 points in 15 batches and 90 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 12663 of 14308 points in 13 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11146 of 11912 points in 11 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10355 of 11314 points in 11 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10377 of 11280 points in 12 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 10994 of 12348 points in 12 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 12544 of 13872 points in 12 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 13291 of 14890 points in 15 batches and 102 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11635 of 12572 points in 11 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.017417232449D-01 Y= 2.297721679334D-01 Z= 5.753611114641D-01 - I= 1 X= -1.384752817580D-03 Y= 1.112092245947D-03 Z= -5.003980261336D-04 - I= 2 X= 1.103226746112D-03 Y= -4.483628749593D-04 Z= -1.279069797818D-03 - I= 3 X= -1.187650870058D-04 Y= -5.787217302533D-05 Z= -1.229342829354D-05 - I= 4 X= -2.341366414003D-04 Y= 2.399802556674D-05 Z= -1.974306571356D-04 - I= 5 X= -6.774907562557D-05 Y= 5.921804963371D-05 Z= -2.517440592349D-05 - I= 6 X= 7.363145733241D-05 Y= 6.728754016083D-05 Z= 1.338229615890D-04 - I= 7 X= 5.346109993853D-05 Y= 2.581671212365D-06 Z= -7.253167150445D-06 - I= 8 X= -5.487599082987D-05 Y= 1.867118224963D-05 Z= 4.099634222854D-05 - I= 9 X= 1.235616725506D-04 Y= -5.599339157891D-06 Z= 8.829220166895D-05 - I= 10 X= 5.176906679263D-04 Y= -5.711981506149D-04 Z= 1.706082734336D-03 - I= 11 X= -1.129203150629D-05 Y= -2.008161770348D-04 Z= 5.242524259561D-05 - Leave Link 703 at Thu May 23 14:48:42 2019, MaxMem= 671088640 cpu: 113.6 elap: 5.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.01741723D-01 2.29772168D-01 5.75361111D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001384753 0.001112092 -0.000500398 - 2 8 0.001103227 -0.000448363 -0.001279070 - 3 6 -0.000118765 -0.000057872 -0.000012293 - 4 6 -0.000234137 0.000023998 -0.000197431 - 5 1 -0.000067749 0.000059218 -0.000025174 - 6 1 0.000073631 0.000067288 0.000133823 - 7 1 0.000053461 0.000002582 -0.000007253 - 8 1 -0.000054876 0.000018671 0.000040996 - 9 1 0.000123562 -0.000005599 0.000088292 - 10 1 0.000517691 -0.000571198 0.001706083 - 11 1 -0.000011292 -0.000200816 0.000052425 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001706083 RMS 0.000555596 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001011182 -0.000998159 0.001177233 - 2 8 0.000954720 -0.000920585 -0.001138065 - 3 6 -0.000129983 -0.000005515 -0.000026068 - 4 6 -0.000214931 -0.000219194 0.000011534 - 5 1 -0.000048119 -0.000051097 0.000061677 - 6 1 0.000087320 0.000110886 0.000089092 - 7 1 0.000052167 -0.000001595 -0.000013906 - 8 1 -0.000048138 0.000025852 0.000045333 - 9 1 0.000115654 0.000098437 -0.000005358 - 10 1 0.000310215 0.001845798 -0.000042248 - 11 1 -0.000067723 0.000115172 -0.000159224 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001845798 RMS 0.000555596 - Final forces over variables, Energy=-2.30712176D+02: - -2.42090854D-03 1.70370997D-04 3.95093240D-05-1.51465807D-04 - 2.63751630D-05-2.02396349D-04 1.68954206D-05 3.06099170D-06 - 5.04056783D-05-4.16610350D-04-5.35628381D-03 2.70948272D-03 - 2.88046063D-03 2.43392666D-05-1.96227667D-05-6.01699241D-05 - 5.99117584D-05 3.30287997D-06-4.88829123D-06 6.03637417D-04 - 8.22924185D-05-1.46204951D-03-4.03351534D-05 4.06443216D-04 - 4.62425320D-04-9.01913048D-04 3.98132203D-05 3.23044676D-04 - -2.70519423D-04 8.54477213D-05-3.20312434D-04 2.61862009D-05 - 6.47686292D-06-3.99283292D-04-5.27846575D-05 6.52882502D-05 - -3.40471905D-04 6.02672981D-06-2.39082975D-04-1.32821803D-04 - 2.65701995D-04 - Leave Link 716 at Thu May 23 14:48:42 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002181645 RMS 0.000476989 - Search for a saddle point. - Step number 87 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 85 86 87 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00248 0.00013 0.00191 0.00311 0.00628 - Eigenvalues --- 0.01795 0.02582 0.03734 0.04521 0.04564 - Eigenvalues --- 0.04714 0.09060 0.11531 0.11918 0.13349 - Eigenvalues --- 0.14522 0.16186 0.17417 0.29851 0.33731 - Eigenvalues --- 0.33922 0.34302 0.34905 0.35159 0.36651 - Eigenvalues --- 0.48839 0.53030 - Eigenvectors required to have negative eigenvalues: - D1 D3 D13 D14 D15 - 1 -0.73397 -0.54187 -0.19951 -0.19546 -0.19013 - D2 A3 A1 A2 A16 - 1 0.17845 0.10902 -0.06143 -0.05792 -0.03306 - RFO step: Lambda0=1.478007775D-05 Lambda=-1.28995403D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.05922854 RMS(Int)= 0.00803353 - Iteration 2 RMS(Cart)= 0.01514106 RMS(Int)= 0.00133492 - Iteration 3 RMS(Cart)= 0.00120580 RMS(Int)= 0.00019644 - Iteration 4 RMS(Cart)= 0.00001842 RMS(Int)= 0.00019623 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019623 - ITry= 1 IFail=0 DXMaxC= 2.09D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47293 -0.00121 0.00000 0.00011 0.00011 2.47305 - R2 1.83757 0.00009 0.00000 -0.00017 -0.00017 1.83740 - R3 4.96931 0.00018 0.00000 0.03533 0.03533 5.00464 - R4 2.87888 -0.00008 0.00000 -0.00027 -0.00027 2.87862 - R5 2.05978 0.00003 0.00000 0.00004 0.00004 2.05981 - R6 2.05948 -0.00009 0.00000 -0.00002 -0.00002 2.05946 - R7 2.05890 0.00002 0.00000 -0.00000 -0.00000 2.05890 - R8 2.05988 0.00000 0.00000 -0.00011 -0.00011 2.05977 - R9 2.05944 0.00000 0.00000 0.00007 0.00007 2.05951 - R10 2.05786 0.00015 0.00000 0.00003 0.00003 2.05789 - A1 1.85940 -0.00218 0.00000 -0.02016 -0.02064 1.83876 - A2 1.38328 0.00092 0.00000 -0.03861 -0.03909 1.34418 - A3 3.03923 0.00127 0.00000 0.06145 0.06098 3.10021 - A4 1.94391 -0.00009 0.00000 0.00035 0.00035 1.94426 - A5 1.93842 -0.00003 0.00000 -0.00103 -0.00103 1.93739 - A6 1.93622 0.00001 0.00000 0.00040 0.00040 1.93662 - A7 1.88100 0.00009 0.00000 0.00091 0.00091 1.88191 - A8 1.88445 0.00007 0.00000 0.00102 0.00102 1.88547 - A9 1.87718 -0.00003 0.00000 -0.00165 -0.00165 1.87553 - A10 1.94096 0.00002 0.00000 0.00052 0.00052 1.94148 - A11 1.93985 -0.00007 0.00000 0.00080 0.00080 1.94064 - A12 1.93684 0.00014 0.00000 -0.00228 -0.00228 1.93456 - A13 1.87821 0.00003 0.00000 0.00054 0.00054 1.87874 - A14 1.88438 -0.00002 0.00000 0.00071 0.00071 1.88510 - A15 1.88102 -0.00011 0.00000 -0.00022 -0.00022 1.88080 - A16 2.16673 0.00067 0.00000 0.03091 0.03091 2.19764 - D1 2.98185 0.00003 0.00000 0.12268 0.12214 3.10399 - D2 1.70798 0.00001 0.00000 0.03913 0.03859 1.74656 - D3 -1.58946 -0.00003 0.00000 0.15667 0.15721 -1.43224 - D4 1.07342 -0.00005 0.00000 -0.01042 -0.01042 1.06299 - D5 -1.01878 -0.00006 0.00000 -0.01198 -0.01198 -1.03076 - D6 -3.11178 0.00003 0.00000 -0.01071 -0.01071 -3.12249 - D7 -1.02333 -0.00008 0.00000 -0.01112 -0.01112 -1.03445 - D8 -3.11553 -0.00009 0.00000 -0.01267 -0.01267 -3.12821 - D9 1.07466 -0.00000 0.00000 -0.01140 -0.01140 1.06325 - D10 -3.11014 -0.00002 0.00000 -0.00862 -0.00862 -3.11877 - D11 1.08085 -0.00003 0.00000 -0.01018 -0.01018 1.07066 - D12 -1.01215 0.00006 0.00000 -0.00891 -0.00891 -1.02106 - D13 -0.30746 -0.00005 0.00000 -0.13712 -0.13712 -0.44459 - D14 1.82383 0.00005 0.00000 -0.13744 -0.13744 1.68639 - D15 -2.43518 0.00002 0.00000 -0.13656 -0.13656 -2.57174 - Item Value Threshold Converged? - Maximum Force 0.002182 0.000450 NO - RMS Force 0.000477 0.000300 NO - Maximum Displacement 0.208527 0.001800 NO - RMS Displacement 0.074758 0.001200 NO - Predicted change in Energy=-6.370885D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:48:42 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.469679 -0.451907 -0.529116 - 2 8 0 1.374248 0.825337 -0.260447 - 3 6 0 -1.835985 0.097644 -0.370304 - 4 6 0 -1.550483 -0.404705 1.039154 - 5 1 0 -2.903314 0.078659 -0.590670 - 6 1 0 -1.330732 -0.517966 -1.114244 - 7 1 0 -1.483360 1.120539 -0.498379 - 8 1 0 -1.880814 -1.435736 1.165330 - 9 1 0 -2.065246 0.200716 1.784975 - 10 1 0 2.183576 -0.524326 -1.185236 - 11 1 0 -0.484187 -0.363827 1.256485 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308680 0.000000 - 3 C 3.354794 3.293509 0.000000 - 4 C 3.403393 3.428705 1.523299 0.000000 - 5 H 4.405492 4.354780 1.090006 2.172584 0.000000 - 6 H 2.861651 3.138527 1.089818 2.167544 1.761563 - 7 H 3.345740 2.882651 1.089524 2.166768 1.763605 - 8 H 3.881349 4.211974 2.170585 1.089984 2.534253 - 9 H 4.275117 4.050188 2.169887 1.089845 2.522091 - 10 H 0.972310 1.825332 4.148232 4.348037 5.156894 - 11 H 2.648343 2.677494 2.164891 1.088987 3.075704 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757068 0.000000 - 8 H 2.518204 3.075783 0.000000 - 9 H 3.075953 2.529500 1.759531 0.000000 - 10 H 3.515031 4.077227 4.782792 5.234532 0.000000 - 11 H 2.522054 2.506240 1.762914 1.760045 3.620044 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 2.09D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.654087 -0.224419 0.544604 - 2 8 0 -1.602839 0.173309 -0.701120 - 3 6 0 1.525562 0.766226 0.140757 - 4 6 0 1.648822 -0.732892 -0.099853 - 5 1 0 2.500333 1.222995 0.311920 - 6 1 0 0.903102 0.972262 1.011271 - 7 1 0 1.066414 1.261703 -0.714081 - 8 1 0 2.086694 -1.236431 0.761995 - 9 1 0 2.281789 -0.942801 -0.961858 - 10 1 0 -2.501654 0.107714 0.886226 - 11 1 0 0.672420 -1.176558 -0.288772 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7488114 2.7146466 2.6301710 - Leave Link 202 at Thu May 23 14:48:42 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.1008467937 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:48:42 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.18D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:48:42 2019, MaxMem= 671088640 cpu: 5.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:48:43 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.996926 -0.077883 0.005768 0.006271 Ang= -8.99 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652861424240 - Leave Link 401 at Thu May 23 14:48:43 2019, MaxMem= 671088640 cpu: 12.7 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.705790601669 - DIIS: error= 4.51D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.705790601669 IErMin= 1 ErrMin= 4.51D-03 - ErrMax= 4.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-02 BMatP= 1.63D-02 - IDIUse=3 WtCom= 9.55D-01 WtEn= 4.51D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.008 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.60D-04 MaxDP=5.95D-03 OVMax= 2.79D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711733495044 Delta-E= -0.005942893375 Rises=F Damp=F - DIIS: error= 1.15D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711733495044 IErMin= 2 ErrMin= 1.15D-03 - ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-04 BMatP= 1.63D-02 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 - Coeff-Com: -0.159D+00 0.116D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.157D+00 0.116D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.07D-05 MaxDP=2.03D-03 DE=-5.94D-03 OVMax= 1.22D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712153877182 Delta-E= -0.000420382138 Rises=F Damp=F - DIIS: error= 3.40D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712153877182 IErMin= 3 ErrMin= 3.40D-04 - ErrMax= 3.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-05 BMatP= 6.13D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.40D-03 - Coeff-Com: -0.241D-01 0.627D-01 0.961D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.240D-01 0.624D-01 0.962D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.27D-05 MaxDP=7.43D-04 DE=-4.20D-04 OVMax= 4.36D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.712174371814 Delta-E= -0.000020494633 Rises=F Damp=F - DIIS: error= 3.88D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712174371814 IErMin= 3 ErrMin= 3.40D-04 - ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-05 BMatP= 6.64D-05 - IDIUse=3 WtCom= 3.37D-01 WtEn= 6.63D-01 - Coeff-Com: 0.169D-01-0.199D+00 0.633D+00 0.550D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.568D-02-0.672D-01 0.213D+00 0.848D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.82D-05 MaxDP=7.48D-04 DE=-2.05D-05 OVMax= 2.70D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.712177787653 Delta-E= -0.000003415839 Rises=F Damp=F - DIIS: error= 4.37D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712177787653 IErMin= 3 ErrMin= 3.40D-04 - ErrMax= 4.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-05 BMatP= 6.64D-05 - IDIUse=3 WtCom= 3.24D-01 WtEn= 6.76D-01 - Coeff-Com: 0.418D-02-0.202D-01-0.253D+00 0.583D+00 0.685D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.443D+00 0.557D+00 - Coeff: 0.135D-02-0.652D-02-0.818D-01 0.488D+00 0.599D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.04D-05 MaxDP=5.01D-04 DE=-3.42D-06 OVMax= 1.77D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.712192742597 Delta-E= -0.000014954944 Rises=F Damp=F - DIIS: error= 7.41D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712192742597 IErMin= 6 ErrMin= 7.41D-05 - ErrMax= 7.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-06 BMatP= 6.64D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.294D-02 0.438D-01-0.241D+00-0.124D+00 0.234D+00 0.109D+01 - Coeff: -0.294D-02 0.438D-01-0.241D+00-0.124D+00 0.234D+00 0.109D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.95D-06 MaxDP=1.67D-04 DE=-1.50D-05 OVMax= 1.34D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 7 Pass 1 IDiag 1: - E= -230.712206402395 Delta-E= -0.000013659798 Rises=F Damp=F - DIIS: error= 2.52D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712206402395 IErMin= 1 ErrMin= 2.52D-05 - ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-07 BMatP= 9.11D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.95D-06 MaxDP=1.67D-04 DE=-1.37D-05 OVMax= 1.42D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712206603437 Delta-E= -0.000000201042 Rises=F Damp=F - DIIS: error= 1.28D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712206603437 IErMin= 2 ErrMin= 1.28D-05 - ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-08 BMatP= 9.11D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.556D-01 0.944D+00 - Coeff: 0.556D-01 0.944D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.94D-07 MaxDP=2.35D-05 DE=-2.01D-07 OVMax= 1.10D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712206624072 Delta-E= -0.000000020635 Rises=F Damp=F - DIIS: error= 8.85D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712206624072 IErMin= 3 ErrMin= 8.85D-06 - ErrMax= 8.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-08 BMatP= 7.13D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.455D-01 0.408D+00 0.637D+00 - Coeff: -0.455D-01 0.408D+00 0.637D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.57D-07 MaxDP=1.34D-05 DE=-2.06D-08 OVMax= 7.22D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712206637179 Delta-E= -0.000000013107 Rises=F Damp=F - DIIS: error= 3.58D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712206637179 IErMin= 4 ErrMin= 3.58D-06 - ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-09 BMatP= 3.75D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.509D-02-0.163D+00-0.136D+00 0.129D+01 - Coeff: 0.509D-02-0.163D+00-0.136D+00 0.129D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.87D-07 MaxDP=2.05D-05 DE=-1.31D-08 OVMax= 1.25D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712206644751 Delta-E= -0.000000007572 Rises=F Damp=F - DIIS: error= 3.30D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712206644751 IErMin= 5 ErrMin= 3.30D-06 - ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 3.20D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.103D-01-0.112D+00-0.155D+00 0.160D+00 0.110D+01 - Coeff: 0.103D-01-0.112D+00-0.155D+00 0.160D+00 0.110D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.27D-07 MaxDP=1.68D-05 DE=-7.57D-09 OVMax= 1.13D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712206649880 Delta-E= -0.000000005129 Rises=F Damp=F - DIIS: error= 2.90D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712206649880 IErMin= 6 ErrMin= 2.90D-06 - ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 1.82D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.273D-02 0.277D-01-0.485D-02-0.588D+00 0.525D+00 0.104D+01 - Coeff: 0.273D-02 0.277D-01-0.485D-02-0.588D+00 0.525D+00 0.104D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.57D-07 MaxDP=1.91D-05 DE=-5.13D-09 OVMax= 1.25D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712206654362 Delta-E= -0.000000004482 Rises=F Damp=F - DIIS: error= 2.37D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712206654362 IErMin= 7 ErrMin= 2.37D-06 - ErrMax= 2.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-10 BMatP= 1.30D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.552D-02 0.963D-01 0.110D+00-0.459D+00-0.587D+00 0.594D+00 - Coeff-Com: 0.125D+01 - Coeff: -0.552D-02 0.963D-01 0.110D+00-0.459D+00-0.587D+00 0.594D+00 - Coeff: 0.125D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.83D-07 MaxDP=2.43D-05 DE=-4.48D-09 OVMax= 1.69D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712206658624 Delta-E= -0.000000004262 Rises=F Damp=F - DIIS: error= 1.51D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712206658624 IErMin= 8 ErrMin= 1.51D-06 - ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-10 BMatP= 8.10D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.403D-02 0.156D-01 0.458D-01 0.283D+00-0.632D+00-0.595D+00 - Coeff-Com: 0.512D+00 0.137D+01 - Coeff: -0.403D-02 0.156D-01 0.458D-01 0.283D+00-0.632D+00-0.595D+00 - Coeff: 0.512D+00 0.137D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.86D-07 MaxDP=2.46D-05 DE=-4.26D-09 OVMax= 1.71D-04 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712206660856 Delta-E= -0.000000002231 Rises=F Damp=F - DIIS: error= 5.49D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712206660856 IErMin= 9 ErrMin= 5.49D-07 - ErrMax= 5.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-11 BMatP= 3.52D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.188D-02-0.411D-01-0.415D-01 0.257D+00 0.136D+00-0.393D+00 - Coeff-Com: -0.384D+00 0.239D+00 0.123D+01 - Coeff: 0.188D-02-0.411D-01-0.415D-01 0.257D+00 0.136D+00-0.393D+00 - Coeff: -0.384D+00 0.239D+00 0.123D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.30D-07 MaxDP=1.18D-05 DE=-2.23D-09 OVMax= 8.06D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.712206661172 Delta-E= -0.000000000316 Rises=F Damp=F - DIIS: error= 1.01D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712206661172 IErMin=10 ErrMin= 1.01D-07 - ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-12 BMatP= 6.20D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.311D-04 0.671D-02 0.431D-02-0.822D-01 0.362D-01 0.127D+00 - Coeff-Com: 0.547D-01-0.195D+00-0.249D+00 0.130D+01 - Coeff: -0.311D-04 0.671D-02 0.431D-02-0.822D-01 0.362D-01 0.127D+00 - Coeff: 0.547D-01-0.195D+00-0.249D+00 0.130D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.24D-08 MaxDP=1.22D-06 DE=-3.16D-10 OVMax= 7.23D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -230.712206661174 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 1.93D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712206661174 IErMin=11 ErrMin= 1.93D-08 - ErrMax= 1.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 2.71D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.971D-04 0.287D-02 0.263D-02-0.213D-01-0.239D-02 0.290D-01 - Coeff-Com: 0.299D-01-0.338D-01-0.896D-01 0.121D+00 0.962D+00 - Coeff: -0.971D-04 0.287D-02 0.263D-02-0.213D-01-0.239D-02 0.290D-01 - Coeff: 0.299D-01-0.338D-01-0.896D-01 0.121D+00 0.962D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.02D-09 MaxDP=9.59D-08 DE=-2.39D-12 OVMax= 4.01D-07 - - SCF Done: E(UM062X) = -230.712206661 A.U. after 17 cycles - NFock= 17 Conv=0.20D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294984317242D+02 PE=-7.853398859546D+02 EE= 2.030284007755D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:49:26 2019, MaxMem= 671088640 cpu: 596.5 elap: 43.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 2.02D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709508 working-precision words and 3275 shell-pairs - IPart= 0 NShTot= 3275 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461325 working-precision words and 3387 shell-pairs - PRISM was handed 33461325 working-precision words and 3387 shell-pairs - PRISM was handed 33461325 working-precision words and 3387 shell-pairs - PRISM was handed 33461325 working-precision words and 3387 shell-pairs - PRISM was handed 33461325 working-precision words and 3387 shell-pairs - PRISM was handed 33461325 working-precision words and 3387 shell-pairs - PRISM was handed 33461325 working-precision words and 3387 shell-pairs - PRISM was handed 33461325 working-precision words and 3387 shell-pairs - PRISM was handed 33461325 working-precision words and 3387 shell-pairs - PRISM was handed 33461325 working-precision words and 3387 shell-pairs - PRISM was handed 33461325 working-precision words and 3387 shell-pairs - PRISM was handed 33461325 working-precision words and 3387 shell-pairs - PRISM was handed 33461325 working-precision words and 3387 shell-pairs - PRISM was handed 33461325 working-precision words and 3387 shell-pairs - PRISM was handed 33461325 working-precision words and 3387 shell-pairs - PRISM was handed 33461325 working-precision words and 3387 shell-pairs - PRISM was handed 33461325 working-precision words and 3387 shell-pairs - PRISM was handed 33461325 working-precision words and 3387 shell-pairs - PRISM was handed 33461325 working-precision words and 3387 shell-pairs - PRISM was handed 33461325 working-precision words and 3387 shell-pairs - IPart= 0 NShTot= 208 NBatch= 62 AvBLen= 3.4 - IPart= 6 NShTot= 174 NBatch= 33 AvBLen= 5.3 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 5 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 4 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 16 NShTot= 152 NBatch= 21 AvBLen= 7.2 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 1 NShTot= 203 NBatch= 57 AvBLen= 3.6 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475193 working-precision words and 3158 shell-pairs - PRISM was handed 33475193 working-precision words and 3158 shell-pairs - PRISM was handed 33475193 working-precision words and 3158 shell-pairs - PRISM was handed 33475193 working-precision words and 3158 shell-pairs - PRISM was handed 33475193 working-precision words and 3158 shell-pairs - PRISM was handed 33475193 working-precision words and 3158 shell-pairs - PRISM was handed 33475193 working-precision words and 3158 shell-pairs - PRISM was handed 33475193 working-precision words and 3158 shell-pairs - PRISM was handed 33475193 working-precision words and 3158 shell-pairs - PRISM was handed 33475193 working-precision words and 3158 shell-pairs - PRISM was handed 33475193 working-precision words and 3158 shell-pairs - PRISM was handed 33475193 working-precision words and 3158 shell-pairs - PRISM was handed 33475193 working-precision words and 3158 shell-pairs - PRISM was handed 33475193 working-precision words and 3158 shell-pairs - PRISM was handed 33475193 working-precision words and 3158 shell-pairs - PRISM was handed 33475193 working-precision words and 3158 shell-pairs - PRISM was handed 33475193 working-precision words and 3158 shell-pairs - PRISM was handed 33475193 working-precision words and 3158 shell-pairs - PRISM was handed 33475193 working-precision words and 3158 shell-pairs - PRISM was handed 33475193 working-precision words and 3158 shell-pairs - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 7 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 6 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 4 NShTot= 1848 NBatch= 168 AvBLen= 11.0 - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 14 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 0 NShTot= 2134 NBatch= 194 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 16 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 3 NShTot= 1958 NBatch= 178 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 1 NShTot= 2068 NBatch= 188 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.311530091949D-01 Y= 1.234110139750D-01 Z= 5.713350066002D-01 - I= 1 X= -5.931000035081D-01 Y= -4.361967273029D+00 Z= 8.617955542976D+00 - I= 2 X= -2.678415325112D+00 Y= 3.205104804896D+00 Z= -1.089594959784D+01 - I= 3 X= 2.551807862267D+00 Y= 2.516193612450D+00 Z= 4.955253182599D-01 - I= 4 X= 2.725099872121D+00 Y= -2.283191193545D+00 Z= -2.980321744772D-01 - I= 5 X= 2.672969529328D+00 Y= 1.489009692076D+00 Z= 4.926007172092D-01 - I= 6 X= -1.228236565150D+00 Y= 9.935226108221D-01 Z= 2.318693830909D+00 - I= 7 X= -8.907451129113D-01 Y= 1.715311132139D+00 Z= -2.117736908511D+00 - I= 8 X= 1.339726215995D+00 Y= -1.640967944913D+00 Z= 2.081299401383D+00 - I= 9 X= 1.816009320818D+00 Y= -9.057521819985D-01 Z= -2.193974460120D+00 - I= 10 X= -3.643923891537D+00 Y= 1.013911570933D+00 Z= 2.092873317401D+00 - I= 11 X= -2.071191902310D+00 Y= -1.741174829830D+00 Z= -5.932549871897D-01 - Leave Link 701 at Thu May 23 14:49:26 2019, MaxMem= 671088640 cpu: 4.0 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:49:26 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731811 working-precision words and 3279 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5377560 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471174 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471174 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471174 working-precision words and 3279 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471174 working-precision words and 3279 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471174 working-precision words and 3279 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471174 working-precision words and 3279 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471174 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471174 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471174 working-precision words and 3279 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471174 working-precision words and 3279 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471174 working-precision words and 3279 shell-pairs - PrismC was handed 33471174 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471174 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471174 working-precision words and 3279 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471174 working-precision words and 3279 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471174 working-precision words and 3279 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471174 working-precision words and 3279 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471174 working-precision words and 3279 shell-pairs - PrismC was handed 33471174 working-precision words and 3279 shell-pairs - PrismC was handed 33471174 working-precision words and 3279 shell-pairs - IPart= 6 NShTot= 258393 NShNF= 258393 NShFF= 0 MinMC= 7 - NShCPU= 258393 NBCPU= 5267 AvBCPU= 49.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 351255 NShNF= 351255 NShFF= 0 MinMC= 7 - NShCPU= 351255 NBCPU= 7694 AvBCPU= 45.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 172751 NShNF= 172751 NShFF= 0 MinMC= 7 - NShCPU= 172751 NBCPU= 4309 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 204433 NShNF= 204433 NShFF= 0 MinMC= 7 - NShCPU= 204433 NBCPU= 5068 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 225716 NShNF= 225716 NShFF= 0 MinMC= 7 - NShCPU= 225716 NBCPU= 4920 AvBCPU= 45.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 261461 NShNF= 261461 NShFF= 0 MinMC= 7 - NShCPU= 261461 NBCPU= 5120 AvBCPU= 51.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 181376 NShNF= 181376 NShFF= 0 MinMC= 7 - NShCPU= 181376 NBCPU= 4526 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 216822 NShNF= 216822 NShFF= 0 MinMC= 7 - NShCPU= 216822 NBCPU= 4988 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 218614 NShNF= 218614 NShFF= 0 MinMC= 7 - NShCPU= 218614 NBCPU= 4597 AvBCPU= 47.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 210494 NShNF= 210494 NShFF= 0 MinMC= 7 - NShCPU= 210494 NBCPU= 4961 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 198268 NShNF= 198268 NShFF= 0 MinMC= 7 - NShCPU= 198268 NBCPU= 5054 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 218259 NShNF= 218259 NShFF= 0 MinMC= 7 - NShCPU= 218259 NBCPU= 5152 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 199469 NShNF= 199469 NShFF= 0 MinMC= 7 - NShCPU= 199469 NBCPU= 5079 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 179547 NShNF= 179547 NShFF= 0 MinMC= 7 - NShCPU= 179547 NBCPU= 4692 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 179253 NShNF= 179253 NShFF= 0 MinMC= 7 - NShCPU= 179253 NBCPU= 4860 AvBCPU= 36.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 201919 NShNF= 201919 NShFF= 0 MinMC= 7 - NShCPU= 201919 NBCPU= 4886 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 217143 NShNF= 217143 NShFF= 0 MinMC= 7 - NShCPU= 217143 NBCPU= 5144 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 217208 NShNF= 217208 NShFF= 0 MinMC= 7 - NShCPU= 217208 NBCPU= 5060 AvBCPU= 42.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 192928 NShNF= 192928 NShFF= 0 MinMC= 7 - NShCPU= 192928 NBCPU= 4793 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 195111 NShNF= 195111 NShFF= 0 MinMC= 7 - NShCPU= 195111 NBCPU= 5053 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5783553 LenVP= 33471175 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 15 8500 of 9510 points in 11 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 9814 of 10732 points in 10 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 9627 of 10564 points in 10 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11671 of 14116 points in 15 batches and 94 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 9599 of 10478 points in 9 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11165 of 11990 points in 10 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 11034 of 11912 points in 11 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 19862 of 23338 points in 26 batches and 171 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11616 of 12826 points in 11 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10302 of 11034 points in 11 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 9378 of 10072 points in 10 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 12218 of 13914 points in 14 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10229 of 10810 points in 9 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10220 of 10648 points in 10 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 10573 of 11034 points in 8 batches and 39 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 12048 of 12656 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10748 of 11814 points in 11 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11140 of 12066 points in 11 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 13682 of 15600 points in 13 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11616 of 12242 points in 10 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.311530091949D-01 Y= 1.234110139750D-01 Z= 5.713350066002D-01 - I= 1 X= 8.185740213306D-04 Y= -3.550304939814D-04 Z= 2.064768761230D-04 - I= 2 X= -6.379390685773D-04 Y= 5.446851911683D-05 Z= 5.208805013766D-04 - I= 3 X= 1.910571486925D-04 Y= 7.266648371074D-05 Z= 8.467941034485D-07 - I= 4 X= -3.790585550201D-05 Y= 1.593451647084D-04 Z= -5.234497187945D-05 - I= 5 X= 3.196078469747D-05 Y= -4.087988928814D-05 Z= 1.094173489963D-05 - I= 6 X= 2.084622969711D-05 Y= 2.586754138001D-06 Z= -8.232488232895D-06 - I= 7 X= 1.951091249008D-06 Y= -5.018035368787D-06 Z= 6.541416723405D-05 - I= 8 X= -2.923275165667D-05 Y= 2.619595185127D-05 Z= 2.746716872393D-05 - I= 9 X= -1.216394067916D-05 Y= -5.889232430889D-05 Z= 2.787080863920D-05 - I= 10 X= -2.307932461996D-04 Y= 2.300489657190D-04 Z= -7.582038691294D-04 - I= 11 X= -1.163544130471D-04 Y= -8.549109635214D-05 Z= -4.111672173657D-05 - Leave Link 703 at Thu May 23 14:49:31 2019, MaxMem= 671088640 cpu: 91.1 elap: 4.6 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.31153009D-01 1.23411014D-01 5.71335007D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000818574 -0.000355030 0.000206477 - 2 8 -0.000637939 0.000054469 0.000520881 - 3 6 0.000191057 0.000072666 0.000000847 - 4 6 -0.000037906 0.000159345 -0.000052345 - 5 1 0.000031961 -0.000040880 0.000010942 - 6 1 0.000020846 0.000002587 -0.000008232 - 7 1 0.000001951 -0.000005018 0.000065414 - 8 1 -0.000029233 0.000026196 0.000027467 - 9 1 -0.000012164 -0.000058892 0.000027871 - 10 1 -0.000230793 0.000230049 -0.000758204 - 11 1 -0.000116354 -0.000085491 -0.000041117 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000818574 RMS 0.000264533 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000705576 0.000417638 -0.000408024 - 2 8 -0.000576261 0.000378081 0.000454123 - 3 6 0.000203249 -0.000017113 0.000013456 - 4 6 0.000002795 -0.000123996 0.000119101 - 5 1 0.000020600 0.000031514 -0.000037348 - 6 1 0.000020387 -0.000006678 -0.000006987 - 7 1 0.000003624 0.000060019 0.000026317 - 8 1 -0.000020024 0.000009368 0.000042503 - 9 1 -0.000025863 0.000051096 -0.000033367 - 10 1 -0.000197592 -0.000794011 -0.000107538 - 11 1 -0.000136490 -0.000005919 -0.000062235 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000794011 RMS 0.000264533 - Final forces over variables, Energy=-2.30712207D+02: - -1.21271369D-03 9.35932248D-05 1.83113194D-04-8.03264234D-05 - 3.18878691D-05-9.04821591D-05 2.07081598D-05 6.20770718D-07 - 3.51829906D-06 1.47723777D-04-2.18164530D-03 9.24772082D-04 - 1.27255069D-03-8.92728905D-05-3.37220528D-05 8.50534855D-06 - 8.99326711D-05 6.57101206D-05-3.46166636D-05 1.89349660D-05 - -6.59476771D-05 1.39814529D-04 3.17036807D-05-2.35606940D-05 - -1.06876217D-04 6.72310707D-04 3.49645628D-05 1.07553162D-05 - -2.93466953D-05-4.67482741D-05-5.53285546D-05 3.01165643D-05 - -7.78589931D-05-8.64392736D-05-9.94154660D-07-1.77330419D-05 - -2.63133224D-05 5.91317966D-05-4.83359935D-05 4.68386778D-05 - 1.65748896D-05 - Leave Link 716 at Thu May 23 14:49:31 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001026615 RMS 0.000264667 - Search for a saddle point. - Step number 88 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 85 87 88 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00224 -0.00013 0.00192 0.00319 0.00629 - Eigenvalues --- 0.01788 0.02605 0.03734 0.04521 0.04564 - Eigenvalues --- 0.04719 0.09058 0.11530 0.11918 0.13354 - Eigenvalues --- 0.14510 0.16184 0.17424 0.29851 0.33731 - Eigenvalues --- 0.33922 0.34302 0.34905 0.35159 0.36651 - Eigenvalues --- 0.48839 0.53031 - Eigenvectors required to have negative eigenvalues: - D1 D3 D2 D13 D14 - 1 -0.75525 -0.58820 0.16020 -0.11766 -0.11279 - D15 A3 A1 A2 A16 - 1 -0.10706 0.10608 -0.05715 -0.05002 -0.04060 - Eigenvalue 2 is -1.29D-04 should be greater than 0.000000 Eigenvector: - D13 D14 D15 D3 R3 - 1 -0.52742 -0.52624 -0.52526 0.26731 0.18723 - D2 A16 D1 A2 A3 - 1 0.17775 -0.11008 0.09111 -0.07301 0.07107 - RFO step: Lambda0=3.907664210D-06 Lambda=-1.29684456D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.01126163 RMS(Int)= 0.11078190 - New curvilinear step failed, DQL= 4.31D+00 SP=-2.10D-01. - ITry= 1 IFail=1 DXMaxC= 2.89D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.10915191 RMS(Int)= 0.05106164 - New curvilinear step failed, DQL= 4.31D+00 SP=-2.29D-01. - ITry= 2 IFail=1 DXMaxC= 2.68D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.10050831 RMS(Int)= 0.04556093 - Iteration 2 RMS(Cart)= 0.08404430 RMS(Int)= 0.00350211 - Iteration 3 RMS(Cart)= 0.00647402 RMS(Int)= 0.00003272 - Iteration 4 RMS(Cart)= 0.00002001 RMS(Int)= 0.00002543 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002543 - ITry= 3 IFail=0 DXMaxC= 3.99D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47305 0.00051 0.00000 0.00014 0.00011 2.47316 - R2 1.83740 -0.00001 0.00000 0.00015 0.00012 1.83752 - R3 5.00464 -0.00001 0.00000 0.16962 0.13570 5.14034 - R4 2.87862 -0.00002 0.00000 0.00000 0.00000 2.87862 - R5 2.05981 -0.00001 0.00000 0.00021 0.00017 2.05998 - R6 2.05946 0.00002 0.00000 -0.00080 -0.00064 2.05881 - R7 2.05890 0.00005 0.00000 0.00023 0.00018 2.05909 - R8 2.05977 0.00000 0.00000 -0.00032 -0.00026 2.05951 - R9 2.05951 0.00002 0.00000 0.00040 0.00032 2.05983 - R10 2.05789 -0.00023 0.00000 -0.00019 -0.00015 2.05773 - A1 1.83876 0.00103 0.00000 0.00729 0.00582 1.84458 - A2 1.34418 -0.00057 0.00000 -0.05449 -0.04361 1.30057 - A3 3.10021 -0.00045 0.00000 0.04730 0.03783 3.13804 - A4 1.94426 0.00008 0.00000 0.00035 0.00028 1.94454 - A5 1.93739 -0.00001 0.00000 -0.00005 -0.00004 1.93735 - A6 1.93662 -0.00005 0.00000 0.00055 0.00044 1.93706 - A7 1.88191 -0.00002 0.00000 0.00022 0.00017 1.88209 - A8 1.88547 -0.00002 0.00000 0.00037 0.00029 1.88576 - A9 1.87553 0.00002 0.00000 -0.00149 -0.00120 1.87433 - A10 1.94148 0.00018 0.00000 0.00287 0.00229 1.94377 - A11 1.94064 0.00007 0.00000 -0.00125 -0.00100 1.93964 - A12 1.93456 -0.00061 0.00000 -0.00405 -0.00324 1.93132 - A13 1.87874 -0.00006 0.00000 0.00009 0.00007 1.87881 - A14 1.88510 0.00020 0.00000 0.00113 0.00090 1.88600 - A15 1.88080 0.00023 0.00000 0.00136 0.00108 1.88188 - A16 2.19764 -0.00063 0.00000 -0.11048 -0.08838 2.10926 - D1 3.10399 0.00008 0.00000 0.04203 0.03353 3.13752 - D2 1.74656 -0.00015 0.00000 0.12269 0.09806 1.84462 - D3 -1.43224 -0.00007 0.00000 0.16388 0.13120 -1.30105 - D4 1.06299 0.00005 0.00000 -0.00039 -0.00031 1.06268 - D5 -1.03076 -0.00005 0.00000 -0.00158 -0.00127 -1.03203 - D6 -3.12249 0.00001 0.00000 0.00023 0.00018 -3.12231 - D7 -1.03445 0.00003 0.00000 -0.00086 -0.00069 -1.03514 - D8 -3.12821 -0.00007 0.00000 -0.00206 -0.00164 -3.12985 - D9 1.06325 -0.00001 0.00000 -0.00025 -0.00020 1.06305 - D10 -3.11877 0.00004 0.00000 0.00069 0.00055 -3.11822 - D11 1.07066 -0.00006 0.00000 -0.00051 -0.00041 1.07026 - D12 -1.02106 0.00000 0.00000 0.00130 0.00104 -1.02002 - D13 -0.44459 -0.00001 0.00000 -0.40016 -0.32013 -0.76471 - D14 1.68639 -0.00004 0.00000 -0.39839 -0.31872 1.36767 - D15 -2.57174 0.00012 0.00000 -0.39701 -0.31761 -2.88934 - Item Value Threshold Converged? - Maximum Force 0.001027 0.000450 NO - RMS Force 0.000265 0.000300 YES - Maximum Displacement 0.399485 0.001800 NO - RMS Displacement 0.167115 0.001200 NO - Predicted change in Energy=-4.038884D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:49:31 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.502528 -0.549436 -0.494592 - 2 8 0 1.340307 0.746911 -0.417347 - 3 6 0 -1.856824 0.159676 -0.349726 - 4 6 0 -1.538610 -0.383656 1.037347 - 5 1 0 -2.896145 -0.025998 -0.621103 - 6 1 0 -1.226098 -0.306568 -1.105877 - 7 1 0 -1.682291 1.234170 -0.397424 - 8 1 0 -1.688602 -1.462059 1.085463 - 9 1 0 -2.176630 0.072815 1.794112 - 10 1 0 2.219436 -0.686863 -1.136987 - 11 1 0 -0.503689 -0.174564 1.303680 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308739 0.000000 - 3 C 3.436433 3.251317 0.000000 - 4 C 3.409229 3.417964 1.523300 0.000000 - 5 H 4.431514 4.311198 1.090095 2.172850 0.000000 - 6 H 2.806787 2.858378 1.089478 2.167260 1.761472 - 7 H 3.651542 3.061685 1.089621 2.167159 1.763944 - 8 H 3.675971 4.038845 2.172117 1.089846 2.536296 - 9 H 4.377392 4.208776 2.169301 1.090013 2.522049 - 10 H 0.972375 1.829332 4.237016 4.352306 5.183825 - 11 H 2.720150 2.685399 2.162509 1.088905 3.074200 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756101 0.000000 - 8 H 2.520127 3.077117 0.000000 - 9 H 3.075285 2.529021 1.759601 0.000000 - 10 H 3.466597 4.411439 4.562123 5.337962 0.000000 - 11 H 2.518980 2.503476 1.763315 1.760810 3.692521 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 2.64D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.695723 -0.384285 0.438724 - 2 8 0 -1.568179 0.399838 -0.601315 - 3 6 0 1.551125 0.726359 0.255649 - 4 6 0 1.635236 -0.723681 -0.203428 - 5 1 0 2.486715 1.055510 0.708022 - 6 1 0 0.759787 0.857228 0.992954 - 7 1 0 1.329477 1.388317 -0.580986 - 8 1 0 1.833510 -1.394070 0.632653 - 9 1 0 2.434134 -0.859382 -0.932452 - 10 1 0 -2.552221 -0.154598 0.837684 - 11 1 0 0.701649 -1.033503 -0.670482 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7851001 2.7346663 2.5803814 - Leave Link 202 at Thu May 23 14:49:31 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.9700643015 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:49:31 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:49:32 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:49:32 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.994540 -0.103734 0.009379 0.006399 Ang= -11.98 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652880232147 - Leave Link 401 at Thu May 23 14:49:32 2019, MaxMem= 671088640 cpu: 11.6 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.680534555765 - DIIS: error= 1.21D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.680534555765 IErMin= 1 ErrMin= 1.21D-02 - ErrMax= 1.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-02 BMatP= 8.59D-02 - IDIUse=3 WtCom= 8.79D-01 WtEn= 1.21D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=1.45D-03 MaxDP=3.29D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -230.545684958457 Delta-E= 0.134849597308 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.72D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.680534555765 IErMin= 1 ErrMin= 1.21D-02 - ErrMax= 4.72D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.73D-01 BMatP= 8.59D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.901D+00 0.985D-01 - Coeff: 0.901D+00 0.985D-01 - Gap= 0.477 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=5.98D-04 MaxDP=1.46D-02 DE= 1.35D-01 OVMax= 1.35D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.709303331292 Delta-E= -0.163618372835 Rises=F Damp=F - DIIS: error= 3.62D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.709303331292 IErMin= 3 ErrMin= 3.62D-03 - ErrMax= 3.62D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.55D-03 BMatP= 8.59D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.103D+00 0.752D-01 0.103D+01 - Coeff: -0.103D+00 0.752D-01 0.103D+01 - Gap= 0.435 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.88D-04 MaxDP=4.77D-03 DE=-1.64D-01 OVMax= 2.24D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711940543941 Delta-E= -0.002637212649 Rises=F Damp=F - DIIS: error= 9.74D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711940543941 IErMin= 4 ErrMin= 9.74D-04 - ErrMax= 9.74D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.60D-04 BMatP= 7.55D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.349D-01 0.316D-02 0.205D+00 0.827D+00 - Coeff: -0.349D-01 0.316D-02 0.205D+00 0.827D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.32D-05 MaxDP=1.68D-03 DE=-2.64D-03 OVMax= 7.74D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.712080504790 Delta-E= -0.000139960849 Rises=F Damp=F - DIIS: error= 6.65D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712080504790 IErMin= 5 ErrMin= 6.65D-04 - ErrMax= 6.65D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.57D-04 BMatP= 5.60D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.886D-02-0.504D-02 0.264D-02 0.435D+00 0.576D+00 - Coeff: -0.886D-02-0.504D-02 0.264D-02 0.435D+00 0.576D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.17D-05 MaxDP=9.12D-04 DE=-1.40D-04 OVMax= 3.45D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.712131153781 Delta-E= -0.000050648990 Rises=F Damp=F - DIIS: error= 3.16D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712131153781 IErMin= 6 ErrMin= 3.16D-04 - ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.99D-05 BMatP= 2.57D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.441D-02-0.178D-02-0.511D-01-0.377D-01 0.219D+00 0.867D+00 - Coeff: 0.441D-02-0.178D-02-0.511D-01-0.377D-01 0.219D+00 0.867D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.34D-05 MaxDP=6.70D-04 DE=-5.06D-05 OVMax= 2.91D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.712146485007 Delta-E= -0.000015331226 Rises=F Damp=F - DIIS: error= 9.62D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712146485007 IErMin= 7 ErrMin= 9.62D-05 - ErrMax= 9.62D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.84D-06 BMatP= 2.99D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.114D-02 0.934D-03 0.300D-02-0.614D-01-0.141D+00-0.727D-02 - Coeff-Com: 0.120D+01 - Coeff: 0.114D-02 0.934D-03 0.300D-02-0.614D-01-0.141D+00-0.727D-02 - Coeff: 0.120D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.56D-06 MaxDP=3.69D-04 DE=-1.53D-05 OVMax= 1.81D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 8 Pass 1 IDiag 1: - E= -230.712147535021 Delta-E= -0.000001050014 Rises=F Damp=F - DIIS: error= 3.79D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712147535021 IErMin= 1 ErrMin= 3.79D-05 - ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D-06 BMatP= 1.47D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.56D-06 MaxDP=3.69D-04 DE=-1.05D-06 OVMax= 8.29D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712148330096 Delta-E= -0.000000795075 Rises=F Damp=F - DIIS: error= 2.97D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712148330096 IErMin= 2 ErrMin= 2.97D-05 - ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.07D-07 BMatP= 1.47D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.750D-01 0.925D+00 - Coeff: 0.750D-01 0.925D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.23D-06 MaxDP=1.12D-04 DE=-7.95D-07 OVMax= 6.73D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712148680413 Delta-E= -0.000000350317 Rises=F Damp=F - DIIS: error= 2.76D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712148680413 IErMin= 3 ErrMin= 2.76D-05 - ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.37D-07 BMatP= 3.07D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.101D+00 0.551D+00 0.550D+00 - Coeff: -0.101D+00 0.551D+00 0.550D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.42D-06 MaxDP=6.70D-05 DE=-3.50D-07 OVMax= 4.55D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712148907528 Delta-E= -0.000000227115 Rises=F Damp=F - DIIS: error= 2.62D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712148907528 IErMin= 4 ErrMin= 2.62D-05 - ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-07 BMatP= 3.07D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.452D-01-0.277D+00-0.433D-01 0.137D+01 - Coeff: -0.452D-01-0.277D+00-0.433D-01 0.137D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.80D-06 MaxDP=1.37D-04 DE=-2.27D-07 OVMax= 9.64D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712149249695 Delta-E= -0.000000342167 Rises=F Damp=F - DIIS: error= 2.24D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712149249695 IErMin= 5 ErrMin= 2.24D-05 - ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.67D-08 BMatP= 1.07D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.564D-01-0.561D+00-0.491D+00 0.742D+00 0.125D+01 - Coeff: 0.564D-01-0.561D+00-0.491D+00 0.742D+00 0.125D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.89D-06 MaxDP=1.92D-04 DE=-3.42D-07 OVMax= 1.35D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712149594800 Delta-E= -0.000000345105 Rises=F Damp=F - DIIS: error= 1.64D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712149594800 IErMin= 6 ErrMin= 1.64D-05 - ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.17D-08 BMatP= 7.67D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.722D-03 0.389D+00 0.314D+00-0.114D+01-0.499D+00 0.194D+01 - Coeff: -0.722D-03 0.389D+00 0.314D+00-0.114D+01-0.499D+00 0.194D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.71D-06 MaxDP=1.88D-04 DE=-3.45D-07 OVMax= 1.31D-03 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712149801930 Delta-E= -0.000000207129 Rises=F Damp=F - DIIS: error= 8.95D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712149801930 IErMin= 7 ErrMin= 8.95D-06 - ErrMax= 8.95D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-08 BMatP= 3.17D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.333D-01 0.364D+00 0.398D+00-0.647D+00-0.780D+00 0.747D-01 - Coeff-Com: 0.162D+01 - Coeff: -0.333D-01 0.364D+00 0.398D+00-0.647D+00-0.780D+00 0.747D-01 - Coeff: 0.162D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.40D-06 MaxDP=1.72D-04 DE=-2.07D-07 OVMax= 1.20D-03 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712149884586 Delta-E= -0.000000082656 Rises=F Damp=F - DIIS: error= 2.13D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712149884586 IErMin= 8 ErrMin= 2.13D-06 - ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.64D-09 BMatP= 1.15D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.273D-02-0.284D-01 0.245D-01 0.910D-01 0.465D-02-0.367D+00 - Coeff-Com: 0.242D+00 0.104D+01 - Coeff: -0.273D-02-0.284D-01 0.245D-01 0.910D-01 0.465D-02-0.367D+00 - Coeff: 0.242D+00 0.104D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=6.85D-07 MaxDP=3.50D-05 DE=-8.27D-08 OVMax= 2.39D-04 - - Cycle 16 Pass 1 IDiag 1: - E= -230.712149888700 Delta-E= -0.000000004114 Rises=F Damp=F - DIIS: error= 9.44D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712149888700 IErMin= 9 ErrMin= 9.44D-07 - ErrMax= 9.44D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.72D-10 BMatP= 1.64D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.468D-02-0.795D-01-0.544D-01 0.137D+00 0.157D+00-0.144D+00 - Coeff-Com: -0.220D+00 0.338D+00 0.861D+00 - Coeff: 0.468D-02-0.795D-01-0.544D-01 0.137D+00 0.157D+00-0.144D+00 - Coeff: -0.220D+00 0.338D+00 0.861D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.62D-07 MaxDP=7.42D-06 DE=-4.11D-09 OVMax= 5.42D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.712149889065 Delta-E= -0.000000000364 Rises=F Damp=F - DIIS: error= 4.19D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712149889065 IErMin=10 ErrMin= 4.19D-07 - ErrMax= 4.19D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.44D-11 BMatP= 3.72D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.976D-03 0.296D-01 0.232D-01-0.746D-01-0.440D-01 0.962D-01 - Coeff-Com: 0.509D-01-0.294D+00-0.343D+00 0.156D+01 - Coeff: -0.976D-03 0.296D-01 0.232D-01-0.746D-01-0.440D-01 0.962D-01 - Coeff: 0.509D-01-0.294D+00-0.343D+00 0.156D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=5.99D-08 MaxDP=3.07D-06 DE=-3.64D-10 OVMax= 1.69D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.712149889128 Delta-E= -0.000000000064 Rises=F Damp=F - DIIS: error= 8.07D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712149889128 IErMin=11 ErrMin= 8.07D-08 - ErrMax= 8.07D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.16D-12 BMatP= 5.44D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.526D-03 0.108D-01 0.886D-02-0.223D-01-0.207D-01 0.235D-01 - Coeff-Com: 0.317D-01-0.721D-01-0.123D+00 0.161D+00 0.100D+01 - Coeff: -0.526D-03 0.108D-01 0.886D-02-0.223D-01-0.207D-01 0.235D-01 - Coeff: 0.317D-01-0.721D-01-0.123D+00 0.161D+00 0.100D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.02D-08 MaxDP=5.15D-07 DE=-6.36D-11 OVMax= 1.96D-06 - - Cycle 19 Pass 1 IDiag 1: - E= -230.712149889131 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 3.11D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.712149889131 IErMin=12 ErrMin= 3.11D-08 - ErrMax= 3.11D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.30D-13 BMatP= 4.16D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.966D-04-0.492D-03 0.245D-03 0.311D-02-0.145D-02-0.711D-02 - Coeff-Com: 0.542D-02 0.203D-01 0.122D-01-0.201D+00 0.345D+00 0.824D+00 - Coeff: -0.966D-04-0.492D-03 0.245D-03 0.311D-02-0.145D-02-0.711D-02 - Coeff: 0.542D-02 0.203D-01 0.122D-01-0.201D+00 0.345D+00 0.824D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.05D-09 MaxDP=1.18D-07 DE=-2.84D-12 OVMax= 5.16D-07 - - SCF Done: E(UM062X) = -230.712149889 A.U. after 19 cycles - NFock= 19 Conv=0.30D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294975878832D+02 PE=-7.850826003732D+02 EE= 2.029027982993D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:50:21 2019, MaxMem= 671088640 cpu: 678.8 elap: 48.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.05D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709508 working-precision words and 3275 shell-pairs - IPart= 0 NShTot= 3275 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461425 working-precision words and 3386 shell-pairs - PRISM was handed 33461425 working-precision words and 3386 shell-pairs - PRISM was handed 33461425 working-precision words and 3386 shell-pairs - PRISM was handed 33461425 working-precision words and 3386 shell-pairs - PRISM was handed 33461425 working-precision words and 3386 shell-pairs - PRISM was handed 33461425 working-precision words and 3386 shell-pairs - PRISM was handed 33461425 working-precision words and 3386 shell-pairs - PRISM was handed 33461425 working-precision words and 3386 shell-pairs - PRISM was handed 33461425 working-precision words and 3386 shell-pairs - PRISM was handed 33461425 working-precision words and 3386 shell-pairs - PRISM was handed 33461425 working-precision words and 3386 shell-pairs - PRISM was handed 33461425 working-precision words and 3386 shell-pairs - PRISM was handed 33461425 working-precision words and 3386 shell-pairs - PRISM was handed 33461425 working-precision words and 3386 shell-pairs - PRISM was handed 33461425 working-precision words and 3386 shell-pairs - PRISM was handed 33461425 working-precision words and 3386 shell-pairs - PRISM was handed 33461425 working-precision words and 3386 shell-pairs - PRISM was handed 33461425 working-precision words and 3386 shell-pairs - PRISM was handed 33461425 working-precision words and 3386 shell-pairs - PRISM was handed 33461425 working-precision words and 3386 shell-pairs - IPart= 0 NShTot= 207 NBatch= 60 AvBLen= 3.5 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 1 NShTot= 201 NBatch= 56 AvBLen= 3.6 - IPart= 5 NShTot= 177 NBatch= 35 AvBLen= 5.1 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 9 NShTot= 167 NBatch= 28 AvBLen= 6.0 - IPart= 11 NShTot= 162 NBatch= 26 AvBLen= 6.2 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 2 NShTot= 195 NBatch= 50 AvBLen= 3.9 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 12 NShTot= 161 NBatch= 26 AvBLen= 6.2 - IPart= 10 NShTot= 163 NBatch= 26 AvBLen= 6.3 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 4 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 7 NShTot= 169 NBatch= 28 AvBLen= 6.0 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475384 working-precision words and 3144 shell-pairs - PRISM was handed 33475384 working-precision words and 3144 shell-pairs - PRISM was handed 33475384 working-precision words and 3144 shell-pairs - PRISM was handed 33475384 working-precision words and 3144 shell-pairs - PRISM was handed 33475384 working-precision words and 3144 shell-pairs - PRISM was handed 33475384 working-precision words and 3144 shell-pairs - PRISM was handed 33475384 working-precision words and 3144 shell-pairs - PRISM was handed 33475384 working-precision words and 3144 shell-pairs - PRISM was handed 33475384 working-precision words and 3144 shell-pairs - PRISM was handed 33475384 working-precision words and 3144 shell-pairs - PRISM was handed 33475384 working-precision words and 3144 shell-pairs - PRISM was handed 33475384 working-precision words and 3144 shell-pairs - PRISM was handed 33475384 working-precision words and 3144 shell-pairs - PRISM was handed 33475384 working-precision words and 3144 shell-pairs - PRISM was handed 33475384 working-precision words and 3144 shell-pairs - PRISM was handed 33475384 working-precision words and 3144 shell-pairs - PRISM was handed 33475384 working-precision words and 3144 shell-pairs - PRISM was handed 33475384 working-precision words and 3144 shell-pairs - PRISM was handed 33475384 working-precision words and 3144 shell-pairs - PRISM was handed 33475384 working-precision words and 3144 shell-pairs - IPart= 5 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 4 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 6 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 8 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 10 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 16 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 14 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 0 NShTot= 2134 NBatch= 194 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 3 NShTot= 1914 NBatch= 174 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.601064524735D-01 Y= -5.008921436096D-02 Z= 5.505775266690D-01 - I= 1 X= -1.099160254035D+00 Y= -7.047641348022D+00 Z= 6.812884175331D+00 - I= 2 X= -2.108058793525D+00 Y= 6.606683321732D+00 Z= -9.201393281487D+00 - I= 3 X= 2.610701388640D+00 Y= 2.345311415741D+00 Z= 8.878905839307D-01 - I= 4 X= 2.660921678104D+00 Y= -2.272651292499D+00 Z= -6.291630628332D-01 - I= 5 X= 2.563132493133D+00 Y= 1.159101063582D+00 Z= 1.244394509059D+00 - I= 6 X= -1.595143066764D+00 Y= 8.139264072675D-01 Z= 2.093997668615D+00 - I= 7 X= -3.410689981504D-01 Y= 2.084973389831D+00 Z= -2.000551636696D+00 - I= 8 X= 7.512933767940D-01 Y= -2.063241441995D+00 Z= 1.987698543009D+00 - I= 9 X= 2.199605433199D+00 Y= -7.015292909904D-01 Z= -1.911298118206D+00 - I= 10 X= -3.686485287234D+00 Y= 4.233766465476D-01 Z= 2.137450727955D+00 - I= 11 X= -1.955737970162D+00 Y= -1.348308871196D+00 Z= -1.421910108677D+00 - Leave Link 701 at Thu May 23 14:50:21 2019, MaxMem= 671088640 cpu: 5.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:50:21 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731992 working-precision words and 3278 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5374281 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471275 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471275 working-precision words and 3278 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471275 working-precision words and 3278 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471275 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471275 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471275 working-precision words and 3278 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471275 working-precision words and 3278 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471275 working-precision words and 3278 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471275 working-precision words and 3278 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471275 working-precision words and 3278 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471275 working-precision words and 3278 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471275 working-precision words and 3278 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471275 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471275 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471275 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471275 working-precision words and 3278 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471275 working-precision words and 3278 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471275 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471275 working-precision words and 3278 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471275 working-precision words and 3278 shell-pairs - IPart= 15 NShTot= 209328 NShNF= 209328 NShFF= 0 MinMC= 7 - NShCPU= 209328 NBCPU= 5080 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 215811 NShNF= 215811 NShFF= 0 MinMC= 7 - NShCPU= 215811 NBCPU= 4763 AvBCPU= 45.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 212954 NShNF= 212954 NShFF= 0 MinMC= 7 - NShCPU= 212954 NBCPU= 5192 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 219952 NShNF= 219952 NShFF= 0 MinMC= 7 - NShCPU= 219952 NBCPU= 5076 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 207800 NShNF= 207800 NShFF= 0 MinMC= 7 - NShCPU= 207800 NBCPU= 4818 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 207516 NShNF= 207516 NShFF= 0 MinMC= 7 - NShCPU= 207516 NBCPU= 5297 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 225061 NShNF= 225061 NShFF= 0 MinMC= 7 - NShCPU= 225061 NBCPU= 5276 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 204110 NShNF= 204110 NShFF= 0 MinMC= 7 - NShCPU= 204110 NBCPU= 5034 AvBCPU= 40.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 224597 NShNF= 224597 NShFF= 0 MinMC= 7 - NShCPU= 224597 NBCPU= 5183 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 212020 NShNF= 212020 NShFF= 0 MinMC= 7 - NShCPU= 212020 NBCPU= 4875 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 215136 NShNF= 215136 NShFF= 0 MinMC= 7 - NShCPU= 215136 NBCPU= 4918 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 221765 NShNF= 221765 NShFF= 0 MinMC= 7 - NShCPU= 221765 NBCPU= 4738 AvBCPU= 46.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 212905 NShNF= 212905 NShFF= 0 MinMC= 7 - NShCPU= 212905 NBCPU= 5056 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 229825 NShNF= 229825 NShFF= 0 MinMC= 7 - NShCPU= 229825 NBCPU= 5023 AvBCPU= 45.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 203914 NShNF= 203914 NShFF= 0 MinMC= 7 - NShCPU= 203914 NBCPU= 5159 AvBCPU= 39.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 201655 NShNF= 201655 NShFF= 0 MinMC= 7 - NShCPU= 201655 NBCPU= 4718 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 211632 NShNF= 211632 NShFF= 0 MinMC= 7 - NShCPU= 211632 NBCPU= 4870 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 232344 NShNF= 232344 NShFF= 0 MinMC= 7 - NShCPU= 232344 NBCPU= 5238 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 232435 NShNF= 232435 NShFF= 0 MinMC= 7 - NShCPU= 232435 NBCPU= 5921 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 198307 NShNF= 198307 NShFF= 0 MinMC= 7 - NShCPU= 198307 NBCPU= 4993 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5782529 LenVP= 33471276 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 7 10212 of 11912 points in 14 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11344 of 12840 points in 10 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10473 of 11456 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 12499 of 14490 points in 14 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10901 of 11758 points in 11 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11914 of 13394 points in 13 batches and 88 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10591 of 11300 points in 10 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10747 of 12116 points in 11 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 11508 of 12390 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10221 of 10648 points in 10 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10993 of 12024 points in 12 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10658 of 11294 points in 10 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10061 of 10676 points in 11 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10182 of 11012 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11678 of 12692 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11254 of 12074 points in 10 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 12617 of 14418 points in 13 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 11240 of 11968 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 13717 of 15374 points in 15 batches and 92 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 12291 of 13218 points in 11 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.601064524735D-01 Y= -5.008921436096D-02 Z= 5.505775266690D-01 - I= 1 X= -1.305386851902D-05 Y= 6.955968576250D-05 Z= -2.393863872996D-05 - I= 2 X= 5.153651319700D-05 Y= -4.860056903588D-05 Z= 2.199653173651D-04 - I= 3 X= 1.293987265694D-05 Y= 5.663451993776D-05 Z= -1.932789846799D-04 - I= 4 X= -1.027811773211D-04 Y= -1.942922401459D-04 Z= 4.017648769227D-04 - I= 5 X= -7.110643641006D-06 Y= -6.671391101598D-05 Z= 1.189825035535D-04 - I= 6 X= 4.510727575724D-05 Y= 3.276133923258D-05 Z= -6.885064245132D-05 - I= 7 X= -6.056997418452D-05 Y= -3.411821121624D-06 Z= -8.692966972612D-05 - I= 8 X= 1.134335993956D-04 Y= -2.694693626770D-05 Z= -5.307962128742D-05 - I= 9 X= -2.198011049348D-05 Y= 2.908725614115D-05 Z= -4.422069880006D-05 - I= 10 X= -1.124386245102D-04 Y= -3.295054669294D-05 Z= -6.170518493009D-05 - I= 11 X= 9.491713764032D-05 Y= 1.848732232124D-04 Z= -2.087092572474D-04 - Leave Link 703 at Thu May 23 14:50:27 2019, MaxMem= 671088640 cpu: 112.2 elap: 5.6 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.60106452D-01-5.00892144D-02 5.50577527D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000013054 0.000069560 -0.000023939 - 2 8 0.000051537 -0.000048601 0.000219965 - 3 6 0.000012940 0.000056635 -0.000193279 - 4 6 -0.000102781 -0.000194292 0.000401765 - 5 1 -0.000007111 -0.000066714 0.000118983 - 6 1 0.000045107 0.000032761 -0.000068851 - 7 1 -0.000060570 -0.000003412 -0.000086930 - 8 1 0.000113434 -0.000026947 -0.000053080 - 9 1 -0.000021980 0.000029087 -0.000044221 - 10 1 -0.000112439 -0.000032951 -0.000061705 - 11 1 0.000094917 0.000184873 -0.000208709 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000401765 RMS 0.000119490 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000000283 -0.000062408 0.000041075 - 2 8 0.000068493 0.000204413 0.000083227 - 3 6 -0.000000881 -0.000186044 -0.000078222 - 4 6 -0.000089007 0.000431349 0.000125476 - 5 1 -0.000006022 0.000134323 0.000024066 - 6 1 0.000041606 -0.000072544 -0.000029235 - 7 1 -0.000071031 -0.000068277 -0.000039114 - 8 1 0.000095719 -0.000020545 -0.000082623 - 9 1 -0.000020479 -0.000053522 0.000000838 - 10 1 -0.000124378 -0.000032162 -0.000032115 - 11 1 0.000105696 -0.000274584 -0.000013372 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000431349 RMS 0.000119490 - Final forces over variables, Energy=-2.30712150D+02: - 5.08200280D-04-1.30042579D-05-8.47111136D-06-2.35330254D-05 - -1.25432620D-05 1.90998792D-05 5.17016111D-05 2.57670372D-06 - 1.73009362D-05-2.25611126D-04 1.02661466D-03-5.73194552D-04 - -4.53616052D-04 7.64230916D-05-1.33456780D-05-5.00801020D-05 - -1.58558224D-05-2.17726949D-05 2.34990477D-05 1.81082304D-04 - 7.30103543D-05-6.06872447D-04-5.52038083D-05 1.96286277D-04 - 2.32842774D-04-6.27475742D-04 7.59061544D-05-1.46930943D-04 - -6.62400709D-05 5.12832961D-05-4.95216778D-05 1.26254208D-05 - 2.90462089D-05-7.17587649D-05-9.61166636D-06 4.11795871D-05 - -5.96253868D-05 2.52171180D-06-9.81459991D-06-3.51989050D-05 - 1.21947243D-04 - Leave Link 716 at Thu May 23 14:50:27 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000285956 RMS 0.000098282 - Search for a saddle point. - Step number 89 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 52 88 89 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00092 0.00022 0.00128 0.00299 0.00628 - Eigenvalues --- 0.01737 0.02600 0.03734 0.04521 0.04564 - Eigenvalues --- 0.04719 0.09054 0.11527 0.11918 0.13350 - Eigenvalues --- 0.14387 0.16182 0.17422 0.29850 0.33731 - Eigenvalues --- 0.33922 0.34302 0.34905 0.35159 0.36651 - Eigenvalues --- 0.48828 0.53016 - Eigenvectors required to have negative eigenvalues: - D1 D3 D13 D14 D15 - 1 -0.69736 -0.64796 -0.14164 -0.13959 -0.13298 - R3 A3 A2 D2 D8 - 1 -0.10063 0.08833 -0.05221 0.04881 -0.04159 - RFO step: Lambda0=4.150312063D-06 Lambda=-1.14216661D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.10923823 RMS(Int)= 0.01311691 - Iteration 2 RMS(Cart)= 0.02688402 RMS(Int)= 0.00044328 - Iteration 3 RMS(Cart)= 0.00075659 RMS(Int)= 0.00004894 - Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00004894 - ITry= 1 IFail=0 DXMaxC= 3.37D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47316 0.00020 0.00000 0.00006 0.00006 2.47322 - R2 1.83752 -0.00007 0.00000 -0.00008 -0.00008 1.83744 - R3 5.14034 -0.00012 0.00000 -0.07799 -0.07799 5.06235 - R4 2.87862 0.00005 0.00000 0.00003 0.00003 2.87865 - R5 2.05998 -0.00002 0.00000 -0.00011 -0.00011 2.05987 - R6 2.05881 0.00008 0.00000 0.00038 0.00038 2.05919 - R7 2.05909 -0.00008 0.00000 -0.00005 -0.00005 2.05903 - R8 2.05951 0.00000 0.00000 0.00014 0.00014 2.05965 - R9 2.05983 -0.00001 0.00000 -0.00023 -0.00023 2.05960 - R10 2.05773 0.00003 0.00000 0.00005 0.00005 2.05778 - A1 1.84458 0.00000 0.00000 -0.00066 -0.00070 1.84388 - A2 1.30057 0.00006 0.00000 0.02106 0.02102 1.32159 - A3 3.13804 -0.00007 0.00000 -0.02041 -0.02044 3.11759 - A4 1.94454 0.00004 0.00000 0.00007 0.00007 1.94460 - A5 1.93735 -0.00006 0.00000 0.00006 0.00006 1.93742 - A6 1.93706 0.00008 0.00000 -0.00065 -0.00065 1.93641 - A7 1.88209 0.00003 0.00000 0.00009 0.00009 1.88218 - A8 1.88576 -0.00010 0.00000 -0.00078 -0.00078 1.88499 - A9 1.87433 0.00001 0.00000 0.00124 0.00124 1.87557 - A10 1.94377 -0.00021 0.00000 -0.00135 -0.00135 1.94242 - A11 1.93964 0.00010 0.00000 0.00058 0.00058 1.94022 - A12 1.93132 0.00021 0.00000 0.00120 0.00120 1.93252 - A13 1.87881 0.00005 0.00000 0.00039 0.00039 1.87921 - A14 1.88600 -0.00009 0.00000 -0.00030 -0.00030 1.88570 - A15 1.88188 -0.00006 0.00000 -0.00054 -0.00055 1.88133 - A16 2.10926 -0.00001 0.00000 0.03972 0.03972 2.14898 - D1 3.13752 -0.00009 0.00000 -0.09803 -0.09821 3.03931 - D2 1.84462 0.00018 0.00000 -0.05151 -0.05169 1.79293 - D3 -1.30105 0.00009 0.00000 -0.14942 -0.14924 -1.45029 - D4 1.06268 0.00008 0.00000 0.00749 0.00749 1.07018 - D5 -1.03203 0.00009 0.00000 0.00752 0.00752 -1.02451 - D6 -3.12231 -0.00003 0.00000 0.00703 0.00703 -3.11528 - D7 -1.03514 0.00006 0.00000 0.00729 0.00729 -1.02785 - D8 -3.12985 0.00007 0.00000 0.00731 0.00731 -3.12255 - D9 1.06305 -0.00006 0.00000 0.00682 0.00682 1.06987 - D10 -3.11822 0.00003 0.00000 0.00611 0.00611 -3.11210 - D11 1.07026 0.00005 0.00000 0.00614 0.00614 1.07639 - D12 -1.02002 -0.00008 0.00000 0.00565 0.00565 -1.01438 - D13 -0.76471 0.00029 0.00000 0.24061 0.24061 -0.52410 - D14 1.36767 0.00010 0.00000 0.23949 0.23949 1.60716 - D15 -2.88934 0.00007 0.00000 0.23951 0.23951 -2.64983 - Item Value Threshold Converged? - Maximum Force 0.000286 0.000450 YES - RMS Force 0.000098 0.000300 YES - Maximum Displacement 0.336749 0.001800 NO - RMS Displacement 0.132223 0.001200 NO - Predicted change in Energy=-6.714639D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:50:27 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.454315 -0.474153 -0.537576 - 2 8 0 1.350448 0.806528 -0.288666 - 3 6 0 -1.819482 0.109903 -0.364170 - 4 6 0 -1.551771 -0.399582 1.046235 - 5 1 0 -2.879062 0.052790 -0.613585 - 6 1 0 -1.270895 -0.475433 -1.101619 - 7 1 0 -1.504091 1.147472 -0.469968 - 8 1 0 -1.837898 -1.446150 1.149953 - 9 1 0 -2.114191 0.171878 1.784463 - 10 1 0 2.160759 -0.555972 -1.200657 - 11 1 0 -0.494751 -0.312853 1.293138 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308773 0.000000 - 3 C 3.330006 3.246451 0.000000 - 4 C 3.398613 3.414606 1.523314 0.000000 - 5 H 4.365960 4.308416 1.090036 2.172865 0.000000 - 6 H 2.782969 3.029151 1.089678 2.167469 1.761646 - 7 H 3.374374 2.880539 1.089594 2.166684 1.763378 - 8 H 3.825076 4.160497 2.171222 1.089922 2.537895 - 9 H 4.306212 4.087098 2.169635 1.089892 2.519890 - 10 H 0.972334 1.828862 4.121337 4.342333 5.110287 - 11 H 2.678879 2.675795 2.163401 1.088932 3.074772 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757039 0.000000 - 8 H 2.516617 3.076109 0.000000 - 9 H 3.075651 2.531099 1.759817 0.000000 - 10 H 3.434027 4.106915 4.723033 5.264589 0.000000 - 11 H 2.522636 2.501971 1.763210 1.760384 3.651007 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 2.14D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.650026 -0.256200 0.530189 - 2 8 0 -1.581872 0.204879 -0.692778 - 3 6 0 1.498906 0.763574 0.165191 - 4 6 0 1.653018 -0.725173 -0.118298 - 5 1 0 2.456066 1.222888 0.412282 - 6 1 0 0.821147 0.933884 1.001273 - 7 1 0 1.088737 1.284373 -0.699532 - 8 1 0 2.035187 -1.256534 0.753214 - 9 1 0 2.345339 -0.899363 -0.941835 - 10 1 0 -2.498231 0.061874 0.883475 - 11 1 0 0.695400 -1.166962 -0.389527 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7734737 2.7524293 2.6591892 - Leave Link 202 at Thu May 23 14:50:27 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.4084033401 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:50:27 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:50:27 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:50:27 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.996266 0.085721 -0.005979 -0.008433 Ang= 9.91 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652875931006 - Leave Link 401 at Thu May 23 14:50:28 2019, MaxMem= 671088640 cpu: 13.1 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.691616744436 - DIIS: error= 8.91D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.691616744436 IErMin= 1 ErrMin= 8.91D-03 - ErrMax= 8.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-02 BMatP= 5.39D-02 - IDIUse=3 WtCom= 9.11D-01 WtEn= 8.91D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.011 Goal= None Shift= 0.000 - Gap= 0.986 Goal= None Shift= 0.000 - GapD= 0.986 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.60D-04 MaxDP=9.91D-03 OVMax= 4.69D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.710792748642 Delta-E= -0.019176004206 Rises=F Damp=F - DIIS: error= 2.06D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.710792748642 IErMin= 2 ErrMin= 2.06D-03 - ErrMax= 2.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-03 BMatP= 5.39D-02 - IDIUse=3 WtCom= 9.79D-01 WtEn= 2.06D-02 - Coeff-Com: -0.153D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.150D+00 0.115D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.40D-04 MaxDP=3.23D-03 DE=-1.92D-02 OVMax= 2.03D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712093037595 Delta-E= -0.001300288953 Rises=F Damp=F - DIIS: error= 5.63D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712093037595 IErMin= 3 ErrMin= 5.63D-04 - ErrMax= 5.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 1.91D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.63D-03 - Coeff-Com: -0.305D-02-0.995D-01 0.110D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.303D-02-0.989D-01 0.110D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.95D-05 MaxDP=1.22D-03 DE=-1.30D-03 OVMax= 7.99D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.712168689605 Delta-E= -0.000075652010 Rises=F Damp=F - DIIS: error= 4.33D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712168689605 IErMin= 4 ErrMin= 4.33D-04 - ErrMax= 4.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 1.32D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03 - Coeff-Com: 0.143D-01-0.176D+00 0.614D+00 0.547D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.142D-01-0.175D+00 0.612D+00 0.549D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.48D-05 MaxDP=6.17D-04 DE=-7.57D-05 OVMax= 2.81D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.712194062915 Delta-E= -0.000025373311 Rises=F Damp=F - DIIS: error= 1.91D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712194062915 IErMin= 5 ErrMin= 1.91D-04 - ErrMax= 1.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.16D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 - Coeff-Com: 0.542D-02-0.384D-01-0.223D-01 0.195D+00 0.860D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.541D-02-0.384D-01-0.223D-01 0.195D+00 0.861D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.70D-06 MaxDP=3.58D-04 DE=-2.54D-05 OVMax= 2.15D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.712204242233 Delta-E= -0.000010179318 Rises=F Damp=F - DIIS: error= 7.84D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712204242233 IErMin= 1 ErrMin= 7.84D-05 - ErrMax= 7.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-06 BMatP= 3.10D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.70D-06 MaxDP=3.58D-04 DE=-1.02D-05 OVMax= 8.97D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712205634325 Delta-E= -0.000001392092 Rises=F Damp=F - DIIS: error= 5.53D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712205634325 IErMin= 2 ErrMin= 5.53D-05 - ErrMax= 5.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 3.10D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.387D+00 0.613D+00 - Coeff: 0.387D+00 0.613D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.27D-06 MaxDP=9.76D-05 DE=-1.39D-06 OVMax= 3.53D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712206121194 Delta-E= -0.000000486869 Rises=F Damp=F - DIIS: error= 3.09D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712206121194 IErMin= 3 ErrMin= 3.09D-05 - ErrMax= 3.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-07 BMatP= 1.76D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.113D+00 0.274D+00 0.839D+00 - Coeff: -0.113D+00 0.274D+00 0.839D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.16D-06 MaxDP=1.11D-04 DE=-4.87D-07 OVMax= 5.04D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712206466037 Delta-E= -0.000000344842 Rises=F Damp=F - DIIS: error= 1.87D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712206466037 IErMin= 4 ErrMin= 1.87D-05 - ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 5.52D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.179D+00-0.459D-01 0.418D+00 0.807D+00 - Coeff: -0.179D+00-0.459D-01 0.418D+00 0.807D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.74D-06 MaxDP=8.04D-05 DE=-3.45D-07 OVMax= 4.98D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712206651508 Delta-E= -0.000000185471 Rises=F Damp=F - DIIS: error= 1.53D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712206651508 IErMin= 5 ErrMin= 1.53D-05 - ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-08 BMatP= 1.80D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.307D-01-0.763D-01-0.239D+00-0.366D-02 0.129D+01 - Coeff: 0.307D-01-0.763D-01-0.239D+00-0.366D-02 0.129D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.81D-06 MaxDP=9.32D-05 DE=-1.85D-07 OVMax= 6.08D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712206782043 Delta-E= -0.000000130536 Rises=F Damp=F - DIIS: error= 1.37D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712206782043 IErMin= 6 ErrMin= 1.37D-05 - ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 4.20D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.186D-01 0.652D-01 0.748D-01-0.154D+00-0.891D+00 0.189D+01 - Coeff: 0.186D-01 0.652D-01 0.748D-01-0.154D+00-0.891D+00 0.189D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.87D-06 MaxDP=9.54D-05 DE=-1.31D-07 OVMax= 6.57D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712206886984 Delta-E= -0.000000104941 Rises=F Damp=F - DIIS: error= 1.04D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712206886984 IErMin= 7 ErrMin= 1.04D-05 - ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 2.25D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.377D-01 0.104D+00 0.318D+00-0.177D-01-0.182D+01 0.230D+00 - Coeff-Com: 0.222D+01 - Coeff: -0.377D-01 0.104D+00 0.318D+00-0.177D-01-0.182D+01 0.230D+00 - Coeff: 0.222D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.90D-06 MaxDP=2.00D-04 DE=-1.05D-07 OVMax= 1.37D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712207004616 Delta-E= -0.000000117632 Rises=F Damp=F - DIIS: error= 2.78D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712207004616 IErMin= 8 ErrMin= 2.78D-06 - ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 1.27D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.141D-01 0.157D-01 0.759D-01 0.199D-01-0.320D+00-0.345D+00 - Coeff-Com: 0.617D+00 0.951D+00 - Coeff: -0.141D-01 0.157D-01 0.759D-01 0.199D-01-0.320D+00-0.345D+00 - Coeff: 0.617D+00 0.951D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.07D-06 MaxDP=5.48D-05 DE=-1.18D-07 OVMax= 3.75D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712207012870 Delta-E= -0.000000008254 Rises=F Damp=F - DIIS: error= 6.37D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712207012870 IErMin= 9 ErrMin= 6.37D-07 - ErrMax= 6.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 1.62D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.350D-02-0.153D-01-0.386D-01 0.656D-02 0.264D+00-0.137D+00 - Coeff-Com: -0.277D+00 0.276D+00 0.917D+00 - Coeff: 0.350D-02-0.153D-01-0.386D-01 0.656D-02 0.264D+00-0.137D+00 - Coeff: -0.277D+00 0.276D+00 0.917D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.78D-07 MaxDP=1.37D-05 DE=-8.25D-09 OVMax= 9.57D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712207013325 Delta-E= -0.000000000455 Rises=F Damp=F - DIIS: error= 1.11D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712207013325 IErMin=10 ErrMin= 1.11D-07 - ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 2.31D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.535D-03-0.765D-03-0.201D-02-0.144D-02 0.100D-01 0.294D-01 - Coeff-Com: -0.362D-01-0.644D-01 0.121D-01 0.105D+01 - Coeff: 0.535D-03-0.765D-03-0.201D-02-0.144D-02 0.100D-01 0.294D-01 - Coeff: -0.362D-01-0.644D-01 0.121D-01 0.105D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.16D-08 MaxDP=9.03D-07 DE=-4.55D-10 OVMax= 5.40D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.712207013336 Delta-E= -0.000000000011 Rises=F Damp=F - DIIS: error= 6.82D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712207013336 IErMin=11 ErrMin= 6.82D-08 - ErrMax= 6.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 1.02D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.434D-03 0.195D-02 0.590D-02-0.200D-02-0.375D-01 0.236D-01 - Coeff-Com: 0.373D-01-0.466D-01-0.132D+00 0.359D-01 0.111D+01 - Coeff: -0.434D-03 0.195D-02 0.590D-02-0.200D-02-0.375D-01 0.236D-01 - Coeff: 0.373D-01-0.466D-01-0.132D+00 0.359D-01 0.111D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.02D-09 MaxDP=2.72D-07 DE=-1.09D-11 OVMax= 9.60D-07 - - SCF Done: E(UM062X) = -230.712207013 A.U. after 16 cycles - NFock= 16 Conv=0.70D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294977855221D+02 PE=-7.859566835833D+02 EE= 2.033382877077D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:51:10 2019, MaxMem= 671088640 cpu: 584.8 elap: 41.9 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 7.02D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709232 working-precision words and 3277 shell-pairs - IPart= 0 NShTot= 3277 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - PRISM was handed 33461249 working-precision words and 3388 shell-pairs - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 1 NShTot= 202 NBatch= 56 AvBLen= 3.6 - IPart= 4 NShTot= 180 NBatch= 37 AvBLen= 4.9 - IPart= 0 NShTot= 208 NBatch= 62 AvBLen= 3.4 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 7 NShTot= 171 NBatch= 30 AvBLen= 5.7 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 6 NShTot= 174 NBatch= 33 AvBLen= 5.3 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 5 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 10 NShTot= 163 NBatch= 26 AvBLen= 6.3 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33474963 working-precision words and 3167 shell-pairs - PRISM was handed 33474963 working-precision words and 3167 shell-pairs - PRISM was handed 33474963 working-precision words and 3167 shell-pairs - PRISM was handed 33474963 working-precision words and 3167 shell-pairs - PRISM was handed 33474963 working-precision words and 3167 shell-pairs - PRISM was handed 33474963 working-precision words and 3167 shell-pairs - PRISM was handed 33474963 working-precision words and 3167 shell-pairs - PRISM was handed 33474963 working-precision words and 3167 shell-pairs - PRISM was handed 33474963 working-precision words and 3167 shell-pairs - PRISM was handed 33474963 working-precision words and 3167 shell-pairs - PRISM was handed 33474963 working-precision words and 3167 shell-pairs - PRISM was handed 33474963 working-precision words and 3167 shell-pairs - PRISM was handed 33474963 working-precision words and 3167 shell-pairs - PRISM was handed 33474963 working-precision words and 3167 shell-pairs - PRISM was handed 33474963 working-precision words and 3167 shell-pairs - PRISM was handed 33474963 working-precision words and 3167 shell-pairs - PRISM was handed 33474963 working-precision words and 3167 shell-pairs - PRISM was handed 33474963 working-precision words and 3167 shell-pairs - PRISM was handed 33474963 working-precision words and 3167 shell-pairs - PRISM was handed 33474963 working-precision words and 3167 shell-pairs - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 4 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 1 NShTot= 2068 NBatch= 188 AvBLen= 11.0 - IPart= 12 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 19 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 11 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 16 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 3 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 0 NShTot= 2112 NBatch= 192 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 13 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 7 NShTot= 1782 NBatch= 162 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.375736659433D-01 Y= 9.628942955997D-02 Z= 5.703183973515D-01 - I= 1 X= -7.476816692729D-01 Y= -4.845744318000D+00 Z= 8.402576954553D+00 - I= 2 X= -2.585772990492D+00 Y= 3.743437514324D+00 Z= -1.073704760976D+01 - I= 3 X= 2.576834596267D+00 Y= 2.505796219784D+00 Z= 5.805992577043D-01 - I= 4 X= 2.762081645651D+00 Y= -2.264782476771D+00 Z= -3.573570004545D-01 - I= 5 X= 2.626751413636D+00 Y= 1.497076970487D+00 Z= 6.937964010681D-01 - I= 6 X= -1.350181674313D+00 Y= 9.163674522468D-01 Z= 2.262783298915D+00 - I= 7 X= -7.915430272614D-01 Y= 1.771035376578D+00 Z= -2.126771250101D+00 - I= 8 X= 1.212274969993D+00 Y= -1.712521349409D+00 Z= 2.103684606542D+00 - I= 9 X= 1.965614202865D+00 Y= -8.111160844737D-01 Z= -2.105745337301D+00 - I= 10 X= -3.655811527013D+00 Y= 9.272428022584D-01 Z= 2.112688127058D+00 - I= 11 X= -2.012565940061D+00 Y= -1.726792107024D+00 Z= -8.292074482190D-01 - Leave Link 701 at Thu May 23 14:51:10 2019, MaxMem= 671088640 cpu: 5.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:51:10 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731492 working-precision words and 3282 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5387403 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471006 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471006 working-precision words and 3282 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471006 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471006 working-precision words and 3282 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471006 working-precision words and 3282 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471006 working-precision words and 3282 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471006 working-precision words and 3282 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471006 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471006 working-precision words and 3282 shell-pairs - PrismC was handed 33471006 working-precision words and 3282 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471006 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471006 working-precision words and 3282 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471006 working-precision words and 3282 shell-pairs - PrismC was handed 33471006 working-precision words and 3282 shell-pairs - PrismC was handed 33471006 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471006 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471006 working-precision words and 3282 shell-pairs - PrismC was handed 33471006 working-precision words and 3282 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471006 working-precision words and 3282 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471006 working-precision words and 3282 shell-pairs - IPart= 11 NShTot= 214936 NShNF= 214936 NShFF= 0 MinMC= 7 - NShCPU= 214936 NBCPU= 4672 AvBCPU= 46.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 232625 NShNF= 232625 NShFF= 0 MinMC= 7 - NShCPU= 232625 NBCPU= 5270 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 313231 NShNF= 313231 NShFF= 0 MinMC= 7 - NShCPU= 313231 NBCPU= 6746 AvBCPU= 46.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 272804 NShNF= 272804 NShFF= 0 MinMC= 7 - NShCPU= 272804 NBCPU= 6379 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 183902 NShNF= 183902 NShFF= 0 MinMC= 7 - NShCPU= 183902 NBCPU= 4516 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 218076 NShNF= 218076 NShFF= 0 MinMC= 7 - NShCPU= 218076 NBCPU= 4898 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 186368 NShNF= 186368 NShFF= 0 MinMC= 7 - NShCPU= 186368 NBCPU= 4581 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 226620 NShNF= 226620 NShFF= 0 MinMC= 7 - NShCPU= 226620 NBCPU= 5102 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 191786 NShNF= 191786 NShFF= 0 MinMC= 7 - NShCPU= 191786 NBCPU= 4404 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 224020 NShNF= 224020 NShFF= 0 MinMC= 7 - NShCPU= 224020 NBCPU= 4979 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 266650 NShNF= 266650 NShFF= 0 MinMC= 7 - NShCPU= 266650 NBCPU= 6595 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 185937 NShNF= 185937 NShFF= 0 MinMC= 7 - NShCPU= 185937 NBCPU= 4568 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 189274 NShNF= 189274 NShFF= 0 MinMC= 7 - NShCPU= 189274 NBCPU= 4820 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 242350 NShNF= 242350 NShFF= 0 MinMC= 7 - NShCPU= 242350 NBCPU= 5137 AvBCPU= 47.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 198367 NShNF= 198367 NShFF= 0 MinMC= 7 - NShCPU= 198367 NBCPU= 4830 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 197047 NShNF= 197047 NShFF= 0 MinMC= 7 - NShCPU= 197047 NBCPU= 4217 AvBCPU= 46.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 184952 NShNF= 184952 NShFF= 0 MinMC= 7 - NShCPU= 184952 NBCPU= 4465 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 226034 NShNF= 226034 NShFF= 0 MinMC= 7 - NShCPU= 226034 NBCPU= 5329 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 134484 NShNF= 134484 NShFF= 0 MinMC= 7 - NShCPU= 134484 NBCPU= 3750 AvBCPU= 35.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 235105 NShNF= 235105 NShFF= 0 MinMC= 7 - NShCPU= 235105 NBCPU= 6646 AvBCPU= 35.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5793793 LenVP= 33471007 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 8 11926 of 14474 points in 15 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 8979 of 10100 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 9440 of 10430 points in 10 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 9703 of 10704 points in 12 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10612 of 11758 points in 11 batches and 88 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11197 of 11842 points in 12 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 13033 of 14862 points in 14 batches and 89 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11439 of 12334 points in 11 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11195 of 11932 points in 9 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 16717 of 18480 points in 15 batches and 88 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 14847 of 16266 points in 14 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 12947 of 13528 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 9165 of 9278 points in 7 batches and 30 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 12488 of 13794 points in 15 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 9020 of 9468 points in 9 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 8440 of 9250 points in 9 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9008 of 9524 points in 8 batches and 36 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 8332 of 8892 points in 9 batches and 37 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 15248 of 17574 points in 16 batches and 135 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 11171 of 12262 points in 11 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.375736659433D-01 Y= 9.628942955997D-02 Z= 5.703183973515D-01 - I= 1 X= 2.136459169350D-04 Y= 6.850918435397D-05 Z= 1.802691716897D-04 - I= 2 X= -4.324668092925D-05 Y= 3.027888799112D-05 Z= 3.022345023851D-05 - I= 3 X= -9.390837592482D-05 Y= -6.199194154899D-05 Z= -7.316924631295D-06 - I= 4 X= 5.616914382678D-05 Y= -5.980462752353D-05 Z= 5.747275606405D-05 - I= 5 X= 2.997219112455D-06 Y= 4.374315462741D-06 Z= -1.288766807406D-05 - I= 6 X= -1.092804852898D-05 Y= 1.838819456146D-06 Z= 1.779294822946D-05 - I= 7 X= -1.068209171051D-05 Y= -4.305714567110D-06 Z= -2.269183335368D-05 - I= 8 X= -3.041015047023D-05 Y= 1.472241320344D-05 Z= 2.719651814864D-05 - I= 9 X= 6.798554406329D-06 Y= -5.545095549508D-06 Z= 2.648593862897D-06 - I= 10 X= -7.155013620519D-05 Y= -5.118060449294D-05 Z= -1.530095091637D-04 - I= 11 X= -1.888535051142D-05 Y= 6.310436319135D-05 Z= -1.196975029999D-04 - Leave Link 703 at Thu May 23 14:51:15 2019, MaxMem= 671088640 cpu: 83.3 elap: 4.2 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.37573666D-01 9.62894296D-02 5.70318397D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000213646 0.000068509 0.000180269 - 2 8 -0.000043247 0.000030279 0.000030223 - 3 6 -0.000093908 -0.000061992 -0.000007317 - 4 6 0.000056169 -0.000059805 0.000057473 - 5 1 0.000002997 0.000004374 -0.000012888 - 6 1 -0.000010928 0.000001839 0.000017793 - 7 1 -0.000010682 -0.000004306 -0.000022692 - 8 1 -0.000030410 0.000014722 0.000027197 - 9 1 0.000006799 -0.000005545 0.000002649 - 10 1 -0.000071550 -0.000051181 -0.000153010 - 11 1 -0.000018885 0.000063104 -0.000119698 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000213646 RMS 0.000070140 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000236087 0.000137737 0.000090147 - 2 8 -0.000031433 0.000007701 0.000051509 - 3 6 -0.000107295 0.000017453 -0.000029974 - 4 6 0.000042049 0.000083725 -0.000035449 - 5 1 0.000003157 -0.000013081 -0.000003625 - 6 1 -0.000008789 0.000013613 0.000013297 - 7 1 -0.000012982 -0.000018258 -0.000012070 - 8 1 -0.000023441 0.000013824 0.000033773 - 9 1 0.000005243 0.000005570 -0.000005047 - 10 1 -0.000092976 -0.000112028 -0.000099780 - 11 1 -0.000009619 -0.000136257 -0.000002781 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000236087 RMS 0.000070140 - Final forces over variables, Energy=-2.30712207D+02: - 1.99543085D-04-6.59840241D-05-1.15577095D-04 4.85218283D-05 - -2.21303832D-05 7.63773630D-05-7.94874935D-05 1.21842836D-06 - -8.51616375D-06 3.49564569D-05 4.09107776D-06 6.10542780D-05 - -6.51471827D-05 3.66740534D-05-6.10705943D-05 7.92923675D-05 - 3.01991664D-05-9.87199214D-05 1.03462270D-05-2.08886428D-04 - 9.94637277D-05 2.06588805D-04 4.54920873D-05-8.93170878D-05 - -5.84428765D-05-8.55562296D-06-8.87884364D-05 1.78213366D-04 - 8.95865371D-05 7.87525510D-05 9.44260429D-05-3.38516766D-05 - 5.71771413D-05 7.28506332D-05-5.54270864D-05 3.22135693D-05 - 4.78870612D-05-8.03906583D-05 2.85955735D-04 9.80967851D-05 - 7.47692030D-05 - Leave Link 716 at Thu May 23 14:51:15 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000317416 RMS 0.000076827 - Search for a saddle point. - Step number 90 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 87 88 89 90 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00105 0.00012 0.00135 0.00307 0.00631 - Eigenvalues --- 0.01725 0.02625 0.03734 0.04521 0.04564 - Eigenvalues --- 0.04724 0.09056 0.11528 0.11918 0.13360 - Eigenvalues --- 0.14419 0.16183 0.17437 0.29852 0.33732 - Eigenvalues --- 0.33922 0.34302 0.34905 0.35159 0.36653 - Eigenvalues --- 0.48830 0.53018 - Eigenvectors required to have negative eigenvalues: - D1 D3 D13 D14 D15 - 1 -0.70077 -0.62033 -0.17038 -0.16945 -0.16443 - R3 A3 D2 A2 D8 - 1 -0.09660 0.08130 0.07818 -0.04558 -0.04153 - RFO step: Lambda0=5.321309338D-07 Lambda=-4.76581615D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.09613609 RMS(Int)= 0.01076937 - Iteration 2 RMS(Cart)= 0.01990489 RMS(Int)= 0.00023423 - Iteration 3 RMS(Cart)= 0.00034054 RMS(Int)= 0.00001532 - Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001532 - ITry= 1 IFail=0 DXMaxC= 2.70D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47322 0.00002 0.00000 -0.00033 -0.00033 2.47290 - R2 1.83744 0.00001 0.00000 0.00009 0.00009 1.83753 - R3 5.06235 0.00005 0.00000 -0.10320 -0.10320 4.95914 - R4 2.87865 0.00005 0.00000 0.00001 0.00001 2.87865 - R5 2.05987 -0.00000 0.00000 -0.00008 -0.00008 2.05979 - R6 2.05919 -0.00002 0.00000 0.00051 0.00051 2.05971 - R7 2.05903 -0.00002 0.00000 -0.00033 -0.00033 2.05871 - R8 2.05965 -0.00000 0.00000 0.00009 0.00009 2.05974 - R9 2.05960 -0.00000 0.00000 -0.00012 -0.00012 2.05948 - R10 2.05778 0.00010 0.00000 0.00004 0.00004 2.05783 - A1 1.84388 0.00011 0.00000 0.00052 0.00048 1.84435 - A2 1.32159 -0.00003 0.00000 0.05361 0.05356 1.37516 - A3 3.11759 -0.00009 0.00000 -0.05446 -0.05451 3.06308 - A4 1.94460 -0.00001 0.00000 -0.00023 -0.00023 1.94437 - A5 1.93742 -0.00001 0.00000 0.00044 0.00044 1.93785 - A6 1.93641 0.00003 0.00000 -0.00065 -0.00065 1.93576 - A7 1.88218 -0.00000 0.00000 -0.00104 -0.00104 1.88114 - A8 1.88499 -0.00000 0.00000 0.00123 0.00123 1.88622 - A9 1.87557 -0.00001 0.00000 0.00029 0.00029 1.87586 - A10 1.94242 -0.00005 0.00000 0.00050 0.00050 1.94292 - A11 1.94022 -0.00005 0.00000 -0.00054 -0.00054 1.93969 - A12 1.93252 0.00026 0.00000 0.00140 0.00140 1.93392 - A13 1.87921 0.00001 0.00000 -0.00075 -0.00075 1.87846 - A14 1.88570 -0.00009 0.00000 0.00043 0.00043 1.88613 - A15 1.88133 -0.00009 0.00000 -0.00113 -0.00113 1.88020 - A16 2.14898 0.00032 0.00000 0.09235 0.09235 2.24132 - D1 3.03931 -0.00001 0.00000 -0.02188 -0.02191 3.01740 - D2 1.79293 0.00002 0.00000 -0.18206 -0.18210 1.61084 - D3 -1.45029 0.00002 0.00000 -0.20239 -0.20236 -1.65265 - D4 1.07018 -0.00004 0.00000 -0.01686 -0.01686 1.05332 - D5 -1.02451 0.00002 0.00000 -0.01589 -0.01589 -1.04041 - D6 -3.11528 -0.00001 0.00000 -0.01505 -0.01505 -3.13033 - D7 -1.02785 -0.00003 0.00000 -0.01568 -0.01568 -1.04353 - D8 -3.12255 0.00003 0.00000 -0.01471 -0.01471 -3.13725 - D9 1.06987 0.00000 0.00000 -0.01386 -0.01386 1.05601 - D10 -3.11210 -0.00003 0.00000 -0.01590 -0.01590 -3.12800 - D11 1.07639 0.00002 0.00000 -0.01493 -0.01493 1.06146 - D12 -1.01438 -0.00000 0.00000 -0.01408 -0.01408 -1.02846 - D13 -0.52410 0.00004 0.00000 0.22917 0.22917 -0.29494 - D14 1.60716 0.00008 0.00000 0.23094 0.23094 1.83810 - D15 -2.64983 -0.00000 0.00000 0.22970 0.22970 -2.42013 - Item Value Threshold Converged? - Maximum Force 0.000317 0.000450 YES - RMS Force 0.000077 0.000300 YES - Maximum Displacement 0.270335 0.001800 NO - RMS Displacement 0.109212 0.001200 NO - Predicted change in Energy=-2.974073D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:51:15 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.480859 -0.412824 -0.522239 - 2 8 0 1.357888 0.860402 -0.246181 - 3 6 0 -1.838943 0.079532 -0.376152 - 4 6 0 -1.552295 -0.418266 1.034708 - 5 1 0 -2.910376 0.131804 -0.569517 - 6 1 0 -1.398087 -0.582286 -1.121560 - 7 1 0 -1.418745 1.072664 -0.530940 - 8 1 0 -1.958140 -1.417476 1.192502 - 9 1 0 -1.996096 0.239923 1.781402 - 10 1 0 2.207405 -0.473137 -1.165681 - 11 1 0 -0.480088 -0.455908 1.221205 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308600 0.000000 - 3 C 3.359292 3.293384 0.000000 - 4 C 3.409419 3.427074 1.523317 0.000000 - 5 H 4.425133 4.342060 1.089996 2.172671 0.000000 - 6 H 2.945545 3.231568 1.089950 2.167989 1.761163 - 7 H 3.257983 2.799256 1.089420 2.166093 1.763993 - 8 H 3.971950 4.272538 2.171616 1.089968 2.532140 - 9 H 4.221619 3.968035 2.169208 1.089828 2.524762 - 10 H 0.972381 1.829067 4.159535 4.356612 5.187779 - 11 H 2.624266 2.695191 2.164424 1.088956 3.075450 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757304 0.000000 - 8 H 2.523111 3.076036 0.000000 - 9 H 3.075847 2.524622 1.759323 0.000000 - 10 H 3.607413 3.992664 4.878993 5.182970 0.000000 - 11 H 2.519373 2.507513 1.763540 1.759626 3.594460 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 7.61D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.658567 -0.217543 0.546134 - 2 8 0 -1.600156 0.166979 -0.703332 - 3 6 0 1.527167 0.766707 0.137237 - 4 6 0 1.649989 -0.733779 -0.095035 - 5 1 0 2.506607 1.239083 0.212405 - 6 1 0 0.984717 0.976720 1.058993 - 7 1 0 0.983832 1.243176 -0.677993 - 8 1 0 2.180850 -1.219403 0.723737 - 9 1 0 2.195961 -0.945769 -1.014111 - 10 1 0 -2.511757 0.106947 0.881240 - 11 1 0 0.666631 -1.193811 -0.179901 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7538122 2.7099361 2.6270904 - Leave Link 202 at Thu May 23 14:51:15 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.0674600017 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:51:15 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.18D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:51:15 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:51:15 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999723 0.022784 -0.005602 0.001861 Ang= 2.70 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652915567533 - Leave Link 401 at Thu May 23 14:51:16 2019, MaxMem= 671088640 cpu: 13.0 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.703274717050 - DIIS: error= 8.62D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.703274717050 IErMin= 1 ErrMin= 8.62D-03 - ErrMax= 8.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-02 BMatP= 2.92D-02 - IDIUse=3 WtCom= 9.14D-01 WtEn= 8.62D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.008 Goal= None Shift= 0.000 - Gap= 0.986 Goal= None Shift= 0.000 - GapD= 0.986 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.29D-04 MaxDP=8.23D-03 OVMax= 2.80D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711822254495 Delta-E= -0.008547537444 Rises=F Damp=F - DIIS: error= 1.28D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711822254495 IErMin= 2 ErrMin= 1.28D-03 - ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-04 BMatP= 2.92D-02 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 - Coeff-Com: -0.120D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.118D+00 0.112D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.28D-05 MaxDP=2.27D-03 DE=-8.55D-03 OVMax= 7.43D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712186480686 Delta-E= -0.000364226191 Rises=F Damp=F - DIIS: error= 2.06D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712186480686 IErMin= 3 ErrMin= 2.06D-04 - ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-05 BMatP= 6.04D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 - Coeff-Com: -0.468D-02-0.480D-01 0.105D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.467D-02-0.479D-01 0.105D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.07D-05 MaxDP=5.30D-04 DE=-3.64D-04 OVMax= 2.25D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.712193590682 Delta-E= -0.000007109997 Rises=F Damp=F - DIIS: error= 2.97D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712193590682 IErMin= 3 ErrMin= 2.06D-04 - ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-05 BMatP= 2.75D-05 - IDIUse=3 WtCom= 3.67D-01 WtEn= 6.33D-01 - Coeff-Com: 0.755D-02-0.131D+00 0.671D+00 0.452D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.278D-02-0.480D-01 0.246D+00 0.799D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.31D-05 MaxDP=5.60D-04 DE=-7.11D-06 OVMax= 2.06D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.712194965814 Delta-E= -0.000001375132 Rises=F Damp=F - DIIS: error= 3.10D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712194965814 IErMin= 3 ErrMin= 2.06D-04 - ErrMax= 3.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-05 BMatP= 2.75D-05 - IDIUse=3 WtCom= 3.62D-01 WtEn= 6.38D-01 - Coeff-Com: 0.119D-02-0.138D-01-0.454D-01 0.526D+00 0.532D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.459D+00 0.541D+00 - Coeff: 0.431D-03-0.500D-02-0.165D-01 0.483D+00 0.538D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.42D-06 MaxDP=3.41D-04 DE=-1.38D-06 OVMax= 1.16D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.712184799708 Delta-E= 0.000010166107 Rises=F Damp=F - DIIS: error= 5.85D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712184799708 IErMin= 1 ErrMin= 5.85D-05 - ErrMax= 5.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 2.13D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=7.42D-06 MaxDP=3.41D-04 DE= 1.02D-05 OVMax= 1.37D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712186122817 Delta-E= -0.000001323109 Rises=F Damp=F - DIIS: error= 5.32D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712186122817 IErMin= 2 ErrMin= 5.32D-05 - ErrMax= 5.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 2.13D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.439D+00 0.561D+00 - Coeff: 0.439D+00 0.561D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.51D-06 MaxDP=1.34D-04 DE=-1.32D-06 OVMax= 6.87D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712186789729 Delta-E= -0.000000666912 Rises=F Damp=F - DIIS: error= 4.94D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712186789729 IErMin= 3 ErrMin= 4.94D-05 - ErrMax= 4.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-07 BMatP= 1.63D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.143D+00 0.293D+00 0.850D+00 - Coeff: -0.143D+00 0.293D+00 0.850D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.55D-06 MaxDP=1.88D-04 DE=-6.67D-07 OVMax= 1.21D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712187656939 Delta-E= -0.000000867210 Rises=F Damp=F - DIIS: error= 4.41D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712187656939 IErMin= 4 ErrMin= 4.41D-05 - ErrMax= 4.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-07 BMatP= 6.10D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.116D+00-0.791D+00-0.170D+01 0.338D+01 - Coeff: 0.116D+00-0.791D+00-0.170D+01 0.338D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.08D-05 MaxDP=5.53D-04 DE=-8.67D-07 OVMax= 3.80D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712189515063 Delta-E= -0.000001858124 Rises=F Damp=F - DIIS: error= 2.55D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712189515063 IErMin= 5 ErrMin= 2.55D-05 - ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-08 BMatP= 2.57D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.101D+00-0.322D+00-0.799D+00 0.623D+00 0.140D+01 - Coeff: 0.101D+00-0.322D+00-0.799D+00 0.623D+00 0.140D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.51D-06 MaxDP=4.25D-04 DE=-1.86D-06 OVMax= 2.99D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712190232688 Delta-E= -0.000000717626 Rises=F Damp=F - DIIS: error= 1.03D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712190232688 IErMin= 6 ErrMin= 1.03D-05 - ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 9.24D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.137D-01 0.208D+00 0.419D+00-0.113D+01 0.427D+00 0.109D+01 - Coeff: -0.137D-01 0.208D+00 0.419D+00-0.113D+01 0.427D+00 0.109D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=4.06D-06 MaxDP=1.99D-04 DE=-7.18D-07 OVMax= 1.42D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712190348662 Delta-E= -0.000000115974 Rises=F Damp=F - DIIS: error= 2.81D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712190348662 IErMin= 7 ErrMin= 2.81D-06 - ErrMax= 2.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 2.30D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.181D-01 0.942D-01 0.203D+00-0.314D+00-0.151D+00 0.220D+00 - Coeff-Com: 0.966D+00 - Coeff: -0.181D-01 0.942D-01 0.203D+00-0.314D+00-0.151D+00 0.220D+00 - Coeff: 0.966D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.24D-07 MaxDP=3.88D-05 DE=-1.16D-07 OVMax= 2.84D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712190354475 Delta-E= -0.000000005813 Rises=F Damp=F - DIIS: error= 1.01D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712190354475 IErMin= 8 ErrMin= 1.01D-06 - ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-10 BMatP= 2.69D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.280D-02-0.349D-01-0.787D-01 0.204D+00-0.825D-01-0.189D+00 - Coeff-Com: 0.129D-01 0.117D+01 - Coeff: 0.280D-02-0.349D-01-0.787D-01 0.204D+00-0.825D-01-0.189D+00 - Coeff: 0.129D-01 0.117D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.03D-07 MaxDP=9.45D-06 DE=-5.81D-09 OVMax= 6.61D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712190354939 Delta-E= -0.000000000464 Rises=F Damp=F - DIIS: error= 2.99D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712190354939 IErMin= 9 ErrMin= 2.99D-07 - ErrMax= 2.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 3.33D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.145D-02-0.783D-02-0.173D-01 0.269D-01 0.122D-01-0.147D-01 - Coeff-Com: -0.769D-01-0.315D-01 0.111D+01 - Coeff: 0.145D-02-0.783D-02-0.173D-01 0.269D-01 0.122D-01-0.147D-01 - Coeff: -0.769D-01-0.315D-01 0.111D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=2.27D-08 MaxDP=7.52D-07 DE=-4.64D-10 OVMax= 5.67D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712190354961 Delta-E= -0.000000000021 Rises=F Damp=F - DIIS: error= 8.31D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712190354961 IErMin=10 ErrMin= 8.31D-08 - ErrMax= 8.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-12 BMatP= 2.39D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.248D-03 0.395D-02 0.834D-02-0.240D-01 0.125D-01 0.237D-01 - Coeff-Com: -0.105D-01-0.165D+00 0.156D+00 0.995D+00 - Coeff: -0.248D-03 0.395D-02 0.834D-02-0.240D-01 0.125D-01 0.237D-01 - Coeff: -0.105D-01-0.165D+00 0.156D+00 0.995D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.75D-09 MaxDP=2.78D-07 DE=-2.14D-11 OVMax= 1.69D-06 - - SCF Done: E(UM062X) = -230.712190355 A.U. after 15 cycles - NFock= 15 Conv=0.88D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294977538902D+02 PE=-7.852744804698D+02 EE= 2.029970762229D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:51:56 2019, MaxMem= 671088640 cpu: 559.5 elap: 39.7 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 8.75D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709550 working-precision words and 3275 shell-pairs - IPart= 0 NShTot= 3275 NBatch= 60 AvBLen= 54.6 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461231 working-precision words and 3391 shell-pairs - PRISM was handed 33461231 working-precision words and 3391 shell-pairs - PRISM was handed 33461231 working-precision words and 3391 shell-pairs - PRISM was handed 33461231 working-precision words and 3391 shell-pairs - PRISM was handed 33461231 working-precision words and 3391 shell-pairs - PRISM was handed 33461231 working-precision words and 3391 shell-pairs - PRISM was handed 33461231 working-precision words and 3391 shell-pairs - PRISM was handed 33461231 working-precision words and 3391 shell-pairs - PRISM was handed 33461231 working-precision words and 3391 shell-pairs - PRISM was handed 33461231 working-precision words and 3391 shell-pairs - PRISM was handed 33461231 working-precision words and 3391 shell-pairs - PRISM was handed 33461231 working-precision words and 3391 shell-pairs - PRISM was handed 33461231 working-precision words and 3391 shell-pairs - PRISM was handed 33461231 working-precision words and 3391 shell-pairs - PRISM was handed 33461231 working-precision words and 3391 shell-pairs - PRISM was handed 33461231 working-precision words and 3391 shell-pairs - PRISM was handed 33461231 working-precision words and 3391 shell-pairs - PRISM was handed 33461231 working-precision words and 3391 shell-pairs - PRISM was handed 33461231 working-precision words and 3391 shell-pairs - PRISM was handed 33461231 working-precision words and 3391 shell-pairs - IPart= 0 NShTot= 205 NBatch= 59 AvBLen= 3.5 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 11 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 6 NShTot= 174 NBatch= 33 AvBLen= 5.3 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 1 NShTot= 202 NBatch= 56 AvBLen= 3.6 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 7 NShTot= 170 NBatch= 29 AvBLen= 5.9 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 18 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 13 NShTot= 158 NBatch= 25 AvBLen= 6.3 - IPart= 5 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 4 NShTot= 182 NBatch= 38 AvBLen= 4.8 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475203 working-precision words and 3154 shell-pairs - PRISM was handed 33475203 working-precision words and 3154 shell-pairs - PRISM was handed 33475203 working-precision words and 3154 shell-pairs - PRISM was handed 33475203 working-precision words and 3154 shell-pairs - PRISM was handed 33475203 working-precision words and 3154 shell-pairs - PRISM was handed 33475203 working-precision words and 3154 shell-pairs - PRISM was handed 33475203 working-precision words and 3154 shell-pairs - PRISM was handed 33475203 working-precision words and 3154 shell-pairs - PRISM was handed 33475203 working-precision words and 3154 shell-pairs - PRISM was handed 33475203 working-precision words and 3154 shell-pairs - PRISM was handed 33475203 working-precision words and 3154 shell-pairs - PRISM was handed 33475203 working-precision words and 3154 shell-pairs - PRISM was handed 33475203 working-precision words and 3154 shell-pairs - PRISM was handed 33475203 working-precision words and 3154 shell-pairs - PRISM was handed 33475203 working-precision words and 3154 shell-pairs - PRISM was handed 33475203 working-precision words and 3154 shell-pairs - PRISM was handed 33475203 working-precision words and 3154 shell-pairs - PRISM was handed 33475203 working-precision words and 3154 shell-pairs - PRISM was handed 33475203 working-precision words and 3154 shell-pairs - PRISM was handed 33475203 working-precision words and 3154 shell-pairs - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 0 NShTot= 2145 NBatch= 195 AvBLen= 11.0 - IPart= 15 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 19 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 6 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 16 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 14 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 5 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 4 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.380061373740D-01 Y= 1.225284329740D-01 Z= 5.670069108581D-01 - I= 1 X= -6.404601648757D-01 Y= -4.192375803835D+00 Z= 8.662136328910D+00 - I= 2 X= -2.617572492016D+00 Y= 3.085409157476D+00 Z= -1.093159621644D+01 - I= 3 X= 2.543123411702D+00 Y= 2.515909814195D+00 Z= 4.881192275891D-01 - I= 4 X= 2.736098564148D+00 Y= -2.292167939928D+00 Z= -2.600418624609D-01 - I= 5 X= 2.683322241040D+00 Y= 1.528253336973D+00 Z= 2.493063242211D-01 - I= 6 X= -1.059652172519D+00 Y= 9.870932273137D-01 Z= 2.426578599303D+00 - I= 7 X= -1.070888379288D+00 Y= 1.687047116734D+00 Z= -2.028584496945D+00 - I= 8 X= 1.566595100072D+00 Y= -1.593037052372D+00 Z= 1.964125705265D+00 - I= 9 X= 1.605677614836D+00 Y= -9.133874310017D-01 Z= -2.342408695757D+00 - I= 10 X= -3.652050061388D+00 Y= 9.681838764279D-01 Z= 2.086783257803D+00 - I= 11 X= -2.094193661711D+00 Y= -1.780928301982D+00 Z= -3.144181714874D-01 - Leave Link 701 at Thu May 23 14:51:56 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:51:56 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731894 working-precision words and 3278 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5374281 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471217 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471217 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471217 working-precision words and 3278 shell-pairs - PrismC was handed 33471217 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471217 working-precision words and 3278 shell-pairs - PrismC was handed 33471217 working-precision words and 3278 shell-pairs - PrismC was handed 33471217 working-precision words and 3278 shell-pairs - PrismC was handed 33471217 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471217 working-precision words and 3278 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471217 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471217 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471217 working-precision words and 3278 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471217 working-precision words and 3278 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471217 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471217 working-precision words and 3278 shell-pairs - PrismC was handed 33471217 working-precision words and 3278 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471217 working-precision words and 3278 shell-pairs - PrismC was handed 33471217 working-precision words and 3278 shell-pairs - PrismC was handed 33471217 working-precision words and 3278 shell-pairs - PrismC was handed 33471217 working-precision words and 3278 shell-pairs - IPart= 11 NShTot= 348550 NShNF= 348550 NShFF= 0 MinMC= 7 - NShCPU= 348550 NBCPU= 7434 AvBCPU= 46.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 343304 NShNF= 343304 NShFF= 0 MinMC= 7 - NShCPU= 343304 NBCPU= 7665 AvBCPU= 44.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 208210 NShNF= 208210 NShFF= 0 MinMC= 7 - NShCPU= 208210 NBCPU= 5114 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 171000 NShNF= 171000 NShFF= 0 MinMC= 7 - NShCPU= 171000 NBCPU= 3937 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 172858 NShNF= 172858 NShFF= 0 MinMC= 7 - NShCPU= 172858 NBCPU= 4235 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 174196 NShNF= 174196 NShFF= 0 MinMC= 7 - NShCPU= 174196 NBCPU= 4347 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 190233 NShNF= 190233 NShFF= 0 MinMC= 7 - NShCPU= 190233 NBCPU= 4777 AvBCPU= 39.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 209213 NShNF= 209213 NShFF= 0 MinMC= 7 - NShCPU= 209213 NBCPU= 4735 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 200000 NShNF= 200000 NShFF= 0 MinMC= 7 - NShCPU= 200000 NBCPU= 4746 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 195822 NShNF= 195822 NShFF= 0 MinMC= 7 - NShCPU= 195822 NBCPU= 4662 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 202146 NShNF= 202146 NShFF= 0 MinMC= 7 - NShCPU= 202146 NBCPU= 4905 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 173355 NShNF= 173355 NShFF= 0 MinMC= 7 - NShCPU= 173355 NBCPU= 4641 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 159944 NShNF= 159944 NShFF= 0 MinMC= 7 - NShCPU= 159944 NBCPU= 4069 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 210246 NShNF= 210246 NShFF= 0 MinMC= 7 - NShCPU= 210246 NBCPU= 5036 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 156412 NShNF= 156412 NShFF= 0 MinMC= 7 - NShCPU= 156412 NBCPU= 4074 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 212163 NShNF= 212163 NShFF= 0 MinMC= 7 - NShCPU= 212163 NBCPU= 4661 AvBCPU= 45.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 162320 NShNF= 162320 NShFF= 0 MinMC= 7 - NShCPU= 162320 NBCPU= 4507 AvBCPU= 36.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 356664 NShNF= 356664 NShFF= 0 MinMC= 7 - NShCPU= 356664 NBCPU= 7789 AvBCPU= 45.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 212666 NShNF= 212666 NShFF= 0 MinMC= 7 - NShCPU= 212666 NBCPU= 4838 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 233877 NShNF= 233877 NShFF= 0 MinMC= 7 - NShCPU= 233877 NBCPU= 4903 AvBCPU= 47.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5780481 LenVP= 33471218 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 17 11018 of 12474 points in 14 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 9599 of 10564 points in 10 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9362 of 10184 points in 9 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 8066 of 8892 points in 9 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10784 of 11182 points in 8 batches and 32 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 9583 of 10002 points in 7 batches and 38 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10698 of 11674 points in 9 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9517 of 10634 points in 10 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 22201 of 26224 points in 27 batches and 158 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 15520 of 16688 points in 14 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 14116 of 14602 points in 12 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 11522 of 13442 points in 15 batches and 96 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 9262 of 10072 points in 10 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9113 of 9468 points in 9 batches and 41 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10055 of 10908 points in 10 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 9792 of 10676 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11473 of 13498 points in 14 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10325 of 10810 points in 9 batches and 47 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11038 of 12670 points in 12 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11936 of 12692 points in 11 batches and 87 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.380061373740D-01 Y= 1.225284329740D-01 Z= 5.670069108581D-01 - I= 1 X= 1.479593414818D-04 Y= 1.275866888317D-05 Z= -3.300358151215D-05 - I= 2 X= -4.721222924386D-05 Y= -1.449758671335D-06 Z= 1.319009421614D-04 - I= 3 X= 1.441735543772D-04 Y= 1.158411284248D-04 Z= -1.693025051824D-04 - I= 4 X= -2.223540005231D-05 Y= 3.787317922743D-05 Z= 1.659283119756D-04 - I= 5 X= 4.232442966190D-05 Y= -5.278754415650D-05 Z= 4.933360634579D-05 - I= 6 X= 1.347086721908D-04 Y= 4.021583324576D-05 Z= -1.254593139910D-05 - I= 7 X= -1.026816647662D-04 Y= -4.799655526555D-05 Z= 5.217933907486D-05 - I= 8 X= 5.117043398761D-05 Y= -3.200311772211D-05 Z= -4.808154738289D-05 - I= 9 X= 4.222081503302D-06 Y= -9.969553688149D-06 Z= 2.230900462941D-05 - I= 10 X= -1.373874113559D-04 Y= -1.056453326047D-04 Z= -1.299927922802D-04 - I= 11 X= -2.150418078095D-04 Y= 4.316305242247D-05 Z= -2.872484628164D-05 - Leave Link 703 at Thu May 23 14:52:01 2019, MaxMem= 671088640 cpu: 93.6 elap: 4.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.38006137D-01 1.22528433D-01 5.67006911D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000147959 0.000012759 -0.000033004 - 2 8 -0.000047212 -0.000001450 0.000131901 - 3 6 0.000144174 0.000115841 -0.000169303 - 4 6 -0.000022235 0.000037873 0.000165928 - 5 1 0.000042324 -0.000052788 0.000049334 - 6 1 0.000134709 0.000040216 -0.000012546 - 7 1 -0.000102682 -0.000047997 0.000052179 - 8 1 0.000051170 -0.000032003 -0.000048082 - 9 1 0.000004222 -0.000009970 0.000022309 - 10 1 -0.000137387 -0.000105645 -0.000129993 - 11 1 -0.000215042 0.000043163 -0.000028725 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000215042 RMS 0.000092120 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000145038 -0.000020067 -0.000041293 - 2 8 -0.000042144 0.000112263 0.000072456 - 3 6 0.000164898 -0.000188109 -0.000017097 - 4 6 -0.000006668 0.000126707 0.000115593 - 5 1 0.000028169 0.000072072 -0.000031998 - 6 1 0.000140140 -0.000015989 -0.000005136 - 7 1 -0.000110218 0.000057759 0.000009256 - 8 1 0.000039451 -0.000022533 -0.000062372 - 9 1 0.000002054 0.000024692 0.000000997 - 10 1 -0.000164135 -0.000079920 -0.000116648 - 11 1 -0.000196586 -0.000066876 0.000076241 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000196586 RMS 0.000092120 - Final forces over variables, Energy=-2.30712190D+02: - 2.16700850D-05 9.68704943D-06 4.97553660D-05 5.15076468D-05 - -1.23391615D-06-1.98553347D-05-2.13120087D-05-3.89160533D-06 - -3.23113931D-06 1.00725919D-04 1.11495629D-04-2.54758651D-05 - -8.64915320D-05-7.21378503D-06-5.45960236D-06 2.76658893D-05 - -2.25141894D-06-4.72471280D-06-8.85061681D-06-5.29511691D-05 - -5.26610570D-05 2.61317100D-04 1.14315692D-05-8.60454905D-05 - -9.02319220D-05 3.17415620D-04-1.06027393D-05 2.44492554D-05 - 1.64381368D-05-4.05215805D-05 1.60853232D-05-8.97336279D-06 - -2.91168519D-05 2.74900518D-05 2.43136577D-06-3.25859985D-05 - 2.40209052D-05-1.03778084D-06 3.61728223D-05 7.71975012D-05 - -7.89612445D-07 - Leave Link 716 at Thu May 23 14:52:01 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000921946 RMS 0.000187160 - Search for a saddle point. - Step number 91 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 85 87 88 90 91 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00149 0.00031 0.00036 0.00294 0.00598 - Eigenvalues --- 0.01733 0.02687 0.03739 0.04522 0.04564 - Eigenvalues --- 0.04736 0.09058 0.11530 0.11918 0.13370 - Eigenvalues --- 0.14609 0.16184 0.17452 0.29852 0.33732 - Eigenvalues --- 0.33922 0.34303 0.34906 0.35159 0.36654 - Eigenvalues --- 0.48847 0.53041 - Eigenvectors required to have negative eigenvalues: - D1 D3 D2 D13 A3 - 1 -0.76866 -0.58083 0.17622 -0.09347 0.09065 - D14 D15 A2 A1 A16 - 1 -0.08973 -0.08541 -0.05441 -0.04291 -0.03224 - RFO step: Lambda0=2.558975909D-07 Lambda=-6.07904094D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.04898543 RMS(Int)= 0.00672928 - Iteration 2 RMS(Cart)= 0.00466034 RMS(Int)= 0.00015733 - Iteration 3 RMS(Cart)= 0.00018187 RMS(Int)= 0.00001259 - Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001259 - ITry= 1 IFail=0 DXMaxC= 1.31D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47290 0.00013 0.00000 0.00011 0.00011 2.47301 - R2 1.83753 -0.00004 0.00000 -0.00006 -0.00006 1.83748 - R3 4.95914 0.00002 0.00000 0.06243 0.06243 5.02157 - R4 2.87865 -0.00003 0.00000 0.00006 0.00006 2.87871 - R5 2.05979 -0.00002 0.00000 0.00001 0.00001 2.05980 - R6 2.05971 0.00007 0.00000 -0.00032 -0.00032 2.05939 - R7 2.05871 0.00001 0.00000 0.00026 0.00026 2.05897 - R8 2.05974 -0.00000 0.00000 -0.00003 -0.00003 2.05971 - R9 2.05948 0.00001 0.00000 0.00003 0.00003 2.05951 - R10 2.05783 -0.00026 0.00000 0.00002 0.00002 2.05785 - A1 1.84435 0.00009 0.00000 -0.00029 -0.00028 1.84408 - A2 1.37516 -0.00004 0.00000 -0.03244 -0.03243 1.34273 - A3 3.06308 -0.00005 0.00000 0.03289 0.03290 3.09598 - A4 1.94437 0.00009 0.00000 0.00015 0.00015 1.94452 - A5 1.93785 -0.00008 0.00000 -0.00032 -0.00032 1.93753 - A6 1.93576 0.00002 0.00000 0.00025 0.00025 1.93601 - A7 1.88114 0.00004 0.00000 0.00092 0.00092 1.88205 - A8 1.88622 -0.00010 0.00000 -0.00121 -0.00121 1.88501 - A9 1.87586 0.00002 0.00000 0.00020 0.00020 1.87606 - A10 1.94292 0.00006 0.00000 -0.00070 -0.00070 1.94221 - A11 1.93969 0.00015 0.00000 0.00037 0.00037 1.94006 - A12 1.93392 -0.00053 0.00000 -0.00016 -0.00016 1.93376 - A13 1.87846 -0.00001 0.00000 0.00056 0.00056 1.87903 - A14 1.88613 0.00012 0.00000 -0.00048 -0.00048 1.88566 - A15 1.88020 0.00023 0.00000 0.00044 0.00044 1.88064 - A16 2.24132 -0.00092 0.00000 -0.06227 -0.06227 2.17905 - D1 3.01740 -0.00000 0.00000 -0.00918 -0.00914 3.00826 - D2 1.61084 0.00003 0.00000 0.12872 0.12877 1.73960 - D3 -1.65265 0.00003 0.00000 0.11891 0.11887 -1.53378 - D4 1.05332 0.00010 0.00000 0.01633 0.01633 1.06964 - D5 -1.04041 -0.00003 0.00000 0.01584 0.01584 -1.02457 - D6 -3.13033 -0.00006 0.00000 0.01515 0.01515 -3.11518 - D7 -1.04353 0.00003 0.00000 0.01528 0.01528 -1.02825 - D8 -3.13725 -0.00009 0.00000 0.01479 0.01479 -3.12247 - D9 1.05601 -0.00013 0.00000 0.01410 0.01410 1.07011 - D10 -3.12800 0.00005 0.00000 0.01506 0.01506 -3.11294 - D11 1.06146 -0.00008 0.00000 0.01458 0.01458 1.07604 - D12 -1.02846 -0.00011 0.00000 0.01389 0.01389 -1.01457 - D13 -0.29494 0.00006 0.00000 -0.08524 -0.08524 -0.38018 - D14 1.83810 -0.00011 0.00000 -0.08652 -0.08652 1.75158 - D15 -2.42013 0.00006 0.00000 -0.08588 -0.08588 -2.50601 - Item Value Threshold Converged? - Maximum Force 0.000922 0.000450 NO - RMS Force 0.000187 0.000300 YES - Maximum Displacement 0.130586 0.001800 NO - RMS Displacement 0.051839 0.001200 NO - Predicted change in Energy=-3.222879D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:52:01 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.445433 -0.429910 -0.550141 - 2 8 0 1.369189 0.834636 -0.221970 - 3 6 0 -1.815300 0.083922 -0.372997 - 4 6 0 -1.556138 -0.408825 1.044968 - 5 1 0 -2.881346 0.101484 -0.599571 - 6 1 0 -1.328984 -0.559997 -1.105452 - 7 1 0 -1.424786 1.091509 -0.512291 - 8 1 0 -1.918914 -1.427420 1.182290 - 9 1 0 -2.057389 0.222382 1.778514 - 10 1 0 2.152283 -0.486212 -1.215466 - 11 1 0 -0.490668 -0.397144 1.269663 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308658 0.000000 - 3 C 3.305720 3.275264 0.000000 - 4 C 3.399154 3.421822 1.523348 0.000000 - 5 H 4.359569 4.329797 1.089999 2.172810 0.000000 - 6 H 2.832434 3.163176 1.089783 2.167663 1.761619 - 7 H 3.248740 2.820739 1.089558 2.166405 1.763330 - 8 H 3.913461 4.230894 2.171131 1.089954 2.537490 - 9 H 4.256510 4.014751 2.169511 1.089846 2.519685 - 10 H 0.972350 1.828910 4.095916 4.343725 5.105109 - 11 H 2.657301 2.683528 2.164349 1.088968 3.075387 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757410 0.000000 - 8 H 2.516785 3.075837 0.000000 - 9 H 3.075704 2.530485 1.759689 0.000000 - 10 H 3.483786 3.972290 4.817651 5.214150 0.000000 - 11 H 2.523978 2.502803 1.763233 1.759931 3.628911 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.20D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.636471 -0.149599 0.570229 - 2 8 0 -1.599792 0.066617 -0.719922 - 3 6 0 1.496801 0.779823 0.073677 - 4 6 0 1.657015 -0.731002 -0.037365 - 5 1 0 2.462780 1.277018 0.161884 - 6 1 0 0.903064 1.046627 0.947702 - 7 1 0 0.989416 1.182764 -0.802299 - 8 1 0 2.138260 -1.143984 0.849115 - 9 1 0 2.266610 -0.999573 -0.899935 - 10 1 0 -2.481239 0.223246 0.874891 - 11 1 0 0.688321 -1.215165 -0.151684 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7604130 2.7369323 2.6670486 - Leave Link 202 at Thu May 23 14:52:01 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.3734045350 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:52:01 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:52:01 2019, MaxMem= 671088640 cpu: 6.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:52:01 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.998863 0.047552 0.000909 -0.003352 Ang= 5.47 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652877728843 - Leave Link 401 at Thu May 23 14:52:02 2019, MaxMem= 671088640 cpu: 18.9 elap: 1.0 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.709412558213 - DIIS: error= 3.30D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.709412558213 IErMin= 1 ErrMin= 3.30D-03 - ErrMax= 3.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-03 BMatP= 7.49D-03 - IDIUse=3 WtCom= 9.67D-01 WtEn= 3.30D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.75D-04 MaxDP=4.40D-03 OVMax= 1.71D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.712041606153 Delta-E= -0.002629047940 Rises=F Damp=F - DIIS: error= 7.53D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712041606153 IErMin= 2 ErrMin= 7.53D-04 - ErrMax= 7.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-04 BMatP= 7.49D-03 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.53D-03 - Coeff-Com: -0.151D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.150D+00 0.115D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.17D-05 MaxDP=1.47D-03 DE=-2.63D-03 OVMax= 7.50D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712219767947 Delta-E= -0.000178161793 Rises=F Damp=F - DIIS: error= 2.31D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712219767947 IErMin= 3 ErrMin= 2.31D-04 - ErrMax= 2.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 2.55D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 - Coeff-Com: 0.129D-01-0.220D+00 0.121D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.129D-01-0.220D+00 0.121D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.54D-05 MaxDP=4.74D-04 DE=-1.78D-04 OVMax= 3.33D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.712231975294 Delta-E= -0.000012207347 Rises=F Damp=F - DIIS: error= 1.24D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712231975294 IErMin= 4 ErrMin= 1.24D-04 - ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-06 BMatP= 1.47D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 - Coeff-Com: 0.149D-01-0.175D+00 0.603D+00 0.557D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.149D-01-0.175D+00 0.602D+00 0.558D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.55D-06 MaxDP=1.90D-04 DE=-1.22D-05 OVMax= 8.43D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -230.712216652165 Delta-E= 0.000015323130 Rises=F Damp=F - DIIS: error= 7.15D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712216652165 IErMin= 1 ErrMin= 7.15D-05 - ErrMax= 7.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 2.39D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.55D-06 MaxDP=1.90D-04 DE= 1.53D-05 OVMax= 8.00D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712217542170 Delta-E= -0.000000890005 Rises=F Damp=F - DIIS: error= 7.95D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712217542170 IErMin= 1 ErrMin= 7.15D-05 - ErrMax= 7.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 2.39D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.525D+00 0.475D+00 - Coeff: 0.525D+00 0.475D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.10D-06 MaxDP=9.58D-05 DE=-8.90D-07 OVMax= 3.54D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712218151204 Delta-E= -0.000000609035 Rises=F Damp=F - DIIS: error= 3.77D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712218151204 IErMin= 3 ErrMin= 3.77D-05 - ErrMax= 3.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-07 BMatP= 2.39D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.223D+00 0.119D+00 0.110D+01 - Coeff: -0.223D+00 0.119D+00 0.110D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.86D-06 MaxDP=1.37D-04 DE=-6.09D-07 OVMax= 8.57D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712218646990 Delta-E= -0.000000495786 Rises=F Damp=F - DIIS: error= 2.94D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712218646990 IErMin= 4 ErrMin= 2.94D-05 - ErrMax= 2.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 3.67D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.326D-02-0.131D+00-0.472D+00 0.161D+01 - Coeff: -0.326D-02-0.131D+00-0.472D+00 0.161D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.18D-06 MaxDP=1.59D-04 DE=-4.96D-07 OVMax= 1.08D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712219028313 Delta-E= -0.000000381323 Rises=F Damp=F - DIIS: error= 2.08D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712219028313 IErMin= 5 ErrMin= 2.08D-05 - ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-08 BMatP= 1.05D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.549D-01-0.604D-01-0.388D+00 0.344D+00 0.105D+01 - Coeff: 0.549D-01-0.604D-01-0.388D+00 0.344D+00 0.105D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.18D-06 MaxDP=1.14D-04 DE=-3.81D-07 OVMax= 7.62D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712219227642 Delta-E= -0.000000199329 Rises=F Damp=F - DIIS: error= 1.61D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712219227642 IErMin= 6 ErrMin= 1.61D-05 - ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-08 BMatP= 6.02D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.162D-01 0.160D+00 0.651D+00-0.189D+01-0.308D+00 0.240D+01 - Coeff: -0.162D-01 0.160D+00 0.651D+00-0.189D+01-0.308D+00 0.240D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.89D-06 MaxDP=2.52D-04 DE=-1.99D-07 OVMax= 1.72D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712219519605 Delta-E= -0.000000291963 Rises=F Damp=F - DIIS: error= 7.00D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712219519605 IErMin= 7 ErrMin= 7.00D-06 - ErrMax= 7.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-09 BMatP= 3.79D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.334D-01 0.715D-01 0.369D+00-0.572D+00-0.691D+00 0.463D+00 - Coeff-Com: 0.139D+01 - Coeff: -0.334D-01 0.715D-01 0.369D+00-0.572D+00-0.691D+00 0.463D+00 - Coeff: 0.139D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.44D-06 MaxDP=1.77D-04 DE=-2.92D-07 OVMax= 1.21D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712219595696 Delta-E= -0.000000076091 Rises=F Damp=F - DIIS: error= 1.10D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712219595696 IErMin= 8 ErrMin= 1.10D-06 - ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-10 BMatP= 9.77D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.210D-02-0.125D-01-0.389D-01 0.167D+00-0.550D-01-0.248D+00 - Coeff-Com: 0.200D+00 0.989D+00 - Coeff: -0.210D-02-0.125D-01-0.389D-01 0.167D+00-0.550D-01-0.248D+00 - Coeff: 0.200D+00 0.989D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.83D-07 MaxDP=2.91D-05 DE=-7.61D-08 OVMax= 2.02D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712219597894 Delta-E= -0.000000002198 Rises=F Damp=F - DIIS: error= 5.72D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712219597894 IErMin= 9 ErrMin= 5.72D-07 - ErrMax= 5.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 6.36D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.316D-02-0.137D-01-0.577D-01 0.130D+00 0.592D-01-0.146D+00 - Coeff-Com: -0.848D-01 0.335D+00 0.774D+00 - Coeff: 0.316D-02-0.137D-01-0.577D-01 0.130D+00 0.592D-01-0.146D+00 - Coeff: -0.848D-01 0.335D+00 0.774D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.22D-08 MaxDP=4.48D-06 DE=-2.20D-09 OVMax= 3.04D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712219597971 Delta-E= -0.000000000077 Rises=F Damp=F - DIIS: error= 1.28D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712219597971 IErMin=10 ErrMin= 1.28D-07 - ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-12 BMatP= 1.12D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.472D-04 0.160D-02 0.728D-02-0.216D-01 0.156D-02 0.313D-01 - Coeff-Com: -0.145D-01-0.138D+00-0.328D-01 0.117D+01 - Coeff: 0.472D-04 0.160D-02 0.728D-02-0.216D-01 0.156D-02 0.313D-01 - Coeff: -0.145D-01-0.138D+00-0.328D-01 0.117D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.85D-08 MaxDP=5.76D-07 DE=-7.70D-11 OVMax= 4.22D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712219597975 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 4.19D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712219597975 IErMin=11 ErrMin= 4.19D-08 - ErrMax= 4.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-13 BMatP= 6.52D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.199D-03 0.890D-03 0.416D-02-0.964D-02-0.456D-02 0.110D-01 - Coeff-Com: 0.736D-02-0.286D-01-0.598D-01 0.433D-01 0.104D+01 - Coeff: -0.199D-03 0.890D-03 0.416D-02-0.964D-02-0.456D-02 0.110D-01 - Coeff: 0.736D-02-0.286D-01-0.598D-01 0.433D-01 0.104D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.98D-09 MaxDP=1.48D-07 DE=-3.98D-12 OVMax= 8.54D-07 - - SCF Done: E(UM062X) = -230.712219598 A.U. after 15 cycles - NFock= 15 Conv=0.40D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294978092450D+02 PE=-7.858851274629D+02 EE= 2.033016940849D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:52:42 2019, MaxMem= 671088640 cpu: 557.8 elap: 39.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.98D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709176 working-precision words and 3277 shell-pairs - IPart= 0 NShTot= 3277 NBatch= 60 AvBLen= 54.6 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461157 working-precision words and 3390 shell-pairs - PRISM was handed 33461157 working-precision words and 3390 shell-pairs - PRISM was handed 33461157 working-precision words and 3390 shell-pairs - PRISM was handed 33461157 working-precision words and 3390 shell-pairs - PRISM was handed 33461157 working-precision words and 3390 shell-pairs - PRISM was handed 33461157 working-precision words and 3390 shell-pairs - PRISM was handed 33461157 working-precision words and 3390 shell-pairs - PRISM was handed 33461157 working-precision words and 3390 shell-pairs - PRISM was handed 33461157 working-precision words and 3390 shell-pairs - PRISM was handed 33461157 working-precision words and 3390 shell-pairs - PRISM was handed 33461157 working-precision words and 3390 shell-pairs - PRISM was handed 33461157 working-precision words and 3390 shell-pairs - PRISM was handed 33461157 working-precision words and 3390 shell-pairs - PRISM was handed 33461157 working-precision words and 3390 shell-pairs - PRISM was handed 33461157 working-precision words and 3390 shell-pairs - PRISM was handed 33461157 working-precision words and 3390 shell-pairs - PRISM was handed 33461157 working-precision words and 3390 shell-pairs - PRISM was handed 33461157 working-precision words and 3390 shell-pairs - PRISM was handed 33461157 working-precision words and 3390 shell-pairs - PRISM was handed 33461157 working-precision words and 3390 shell-pairs - IPart= 2 NShTot= 195 NBatch= 50 AvBLen= 3.9 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 7 NShTot= 170 NBatch= 29 AvBLen= 5.9 - IPart= 0 NShTot= 207 NBatch= 61 AvBLen= 3.4 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 4 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 11 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 15 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 6 NShTot= 175 NBatch= 34 AvBLen= 5.1 - IPart= 5 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 1 NShTot= 203 NBatch= 57 AvBLen= 3.6 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475033 working-precision words and 3162 shell-pairs - PRISM was handed 33475033 working-precision words and 3162 shell-pairs - PRISM was handed 33475033 working-precision words and 3162 shell-pairs - PRISM was handed 33475033 working-precision words and 3162 shell-pairs - PRISM was handed 33475033 working-precision words and 3162 shell-pairs - PRISM was handed 33475033 working-precision words and 3162 shell-pairs - PRISM was handed 33475033 working-precision words and 3162 shell-pairs - PRISM was handed 33475033 working-precision words and 3162 shell-pairs - PRISM was handed 33475033 working-precision words and 3162 shell-pairs - PRISM was handed 33475033 working-precision words and 3162 shell-pairs - PRISM was handed 33475033 working-precision words and 3162 shell-pairs - PRISM was handed 33475033 working-precision words and 3162 shell-pairs - PRISM was handed 33475033 working-precision words and 3162 shell-pairs - PRISM was handed 33475033 working-precision words and 3162 shell-pairs - PRISM was handed 33475033 working-precision words and 3162 shell-pairs - PRISM was handed 33475033 working-precision words and 3162 shell-pairs - PRISM was handed 33475033 working-precision words and 3162 shell-pairs - PRISM was handed 33475033 working-precision words and 3162 shell-pairs - PRISM was handed 33475033 working-precision words and 3162 shell-pairs - PRISM was handed 33475033 working-precision words and 3162 shell-pairs - IPart= 9 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 18 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 4 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 14 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 0 NShTot= 2134 NBatch= 194 AvBLen= 11.0 - IPart= 1 NShTot= 2090 NBatch= 190 AvBLen= 11.0 - IPart= 8 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.252517682793D-01 Y= 1.999189266352D-01 Z= 5.570919099475D-01 - I= 1 X= -5.427070640192D-01 Y= -3.098723116205D+00 Z= 9.108820573214D+00 - I= 2 X= -2.811754502720D+00 Y= 1.605067246660D+00 Z= -1.126208750200D+01 - I= 3 X= 2.557445876446D+00 Y= 2.569159583300D+00 Z= 2.749821307059D-01 - I= 4 X= 2.772314731530D+00 Y= -2.275083114109D+00 Z= -9.355728219384D-02 - I= 5 X= 2.648423640972D+00 Y= 1.597073971519D+00 Z= 2.556777192226D-01 - I= 6 X= -1.175509692526D+00 Y= 1.152922159696D+00 Z= 2.279467475228D+00 - I= 7 X= -1.001905506868D+00 Y= 1.496780836023D+00 Z= -2.218360408827D+00 - I= 8 X= 1.452395163654D+00 Y= -1.418648231374D+00 Z= 2.172368156773D+00 - I= 9 X= 1.770260991635D+00 Y= -1.053096506427D+00 Z= -2.165460532484D+00 - I= 10 X= -3.624453794499D+00 Y= 1.275856086964D+00 Z= 1.991474523346D+00 - I= 11 X= -2.044509843606D+00 Y= -1.851308916048D+00 Z= -3.433248529849D-01 - Leave Link 701 at Thu May 23 14:52:42 2019, MaxMem= 671088640 cpu: 13.1 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:52:42 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731546 working-precision words and 3280 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5380840 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471024 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471024 working-precision words and 3280 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471024 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471024 working-precision words and 3280 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471024 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471024 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471024 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471024 working-precision words and 3280 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471024 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471024 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471024 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471024 working-precision words and 3280 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471024 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471024 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471024 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471024 working-precision words and 3280 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471024 working-precision words and 3280 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471024 working-precision words and 3280 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471024 working-precision words and 3280 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471024 working-precision words and 3280 shell-pairs - IPart= 3 NShTot= 228028 NShNF= 228028 NShFF= 0 MinMC= 7 - NShCPU= 228028 NBCPU= 5262 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 208091 NShNF= 208091 NShFF= 0 MinMC= 7 - NShCPU= 208091 NBCPU= 5075 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 210861 NShNF= 210861 NShFF= 0 MinMC= 7 - NShCPU= 210861 NBCPU= 4557 AvBCPU= 46.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 213649 NShNF= 213649 NShFF= 0 MinMC= 7 - NShCPU= 213649 NBCPU= 4960 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 202785 NShNF= 202785 NShFF= 0 MinMC= 7 - NShCPU= 202785 NBCPU= 4954 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 200850 NShNF= 200850 NShFF= 0 MinMC= 7 - NShCPU= 200850 NBCPU= 4490 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 213068 NShNF= 213068 NShFF= 0 MinMC= 7 - NShCPU= 213068 NBCPU= 4959 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 214970 NShNF= 214970 NShFF= 0 MinMC= 7 - NShCPU= 214970 NBCPU= 4688 AvBCPU= 45.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 214558 NShNF= 214558 NShFF= 0 MinMC= 7 - NShCPU= 214558 NBCPU= 4531 AvBCPU= 47.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 218789 NShNF= 218789 NShFF= 0 MinMC= 7 - NShCPU= 218789 NBCPU= 5044 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 262710 NShNF= 262710 NShFF= 0 MinMC= 7 - NShCPU= 262710 NBCPU= 7608 AvBCPU= 34.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 205673 NShNF= 205673 NShFF= 0 MinMC= 7 - NShCPU= 205673 NBCPU= 4804 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 216645 NShNF= 216645 NShFF= 0 MinMC= 7 - NShCPU= 216645 NBCPU= 4886 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 217541 NShNF= 217541 NShFF= 0 MinMC= 7 - NShCPU= 217541 NBCPU= 4923 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 216581 NShNF= 216581 NShFF= 0 MinMC= 7 - NShCPU= 216581 NBCPU= 5098 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 218955 NShNF= 218955 NShFF= 0 MinMC= 7 - NShCPU= 218955 NBCPU= 4811 AvBCPU= 45.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 218411 NShNF= 218411 NShFF= 0 MinMC= 7 - NShCPU= 218411 NBCPU= 5003 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 215042 NShNF= 215042 NShFF= 0 MinMC= 7 - NShCPU= 215042 NBCPU= 4851 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 226122 NShNF= 226122 NShFF= 0 MinMC= 7 - NShCPU= 226122 NBCPU= 6601 AvBCPU= 34.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 195988 NShNF= 195988 NShFF= 0 MinMC= 7 - NShCPU= 195988 NBCPU= 4755 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5786625 LenVP= 33471025 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 2 9083 of 10086 points in 11 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11237 of 12558 points in 11 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 12217 of 13942 points in 14 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10740 of 11470 points in 9 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11583 of 12368 points in 10 batches and 40 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10707 of 11758 points in 11 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 9950 of 10676 points in 11 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11880 of 13956 points in 13 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10954 of 11462 points in 9 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 11247 of 12334 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11433 of 12284 points in 12 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11566 of 12586 points in 12 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 12285 of 14216 points in 14 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10083 of 10676 points in 11 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 11435 of 12810 points in 13 batches and 55 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10581 of 11062 points in 9 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 11770 of 12748 points in 11 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11254 of 12706 points in 13 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 13415 of 14840 points in 13 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11502 of 12516 points in 12 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.252517682793D-01 Y= 1.999189266352D-01 Z= 5.570919099475D-01 - I= 1 X= 2.963833456252D-04 Y= 1.045995846445D-04 Z= 9.043871212810D-05 - I= 2 X= -7.499921632315D-05 Y= 1.897457246081D-05 Z= 4.913351109082D-05 - I= 3 X= 3.833883396043D-05 Y= 3.584907164589D-05 Z= -2.229027670708D-05 - I= 4 X= 9.827281854058D-06 Y= 6.870085186961D-06 Z= 1.185803865159D-05 - I= 5 X= 1.031239388949D-05 Y= -9.339194495084D-06 Z= -3.399039046198D-05 - I= 6 X= -2.052634595429D-05 Y= -2.270656834846D-05 Z= 2.451961823002D-05 - I= 7 X= -5.598710318822D-05 Y= -3.310077239749D-05 Z= 2.684572515621D-05 - I= 8 X= -4.009645441228D-05 Y= 5.702294050725D-06 Z= 2.651534974030D-05 - I= 9 X= 2.980812258468D-05 Y= -1.079256335568D-05 Z= 2.639615128119D-05 - I= 10 X= -1.008661720028D-04 Y= -8.899692529130D-05 Z= -1.334514354907D-04 - I= 11 X= -9.219468599797D-05 Y= -7.059584117508D-06 Z= -6.597500342509D-05 - Leave Link 703 at Thu May 23 14:52:48 2019, MaxMem= 671088640 cpu: 105.2 elap: 5.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.25251768D-01 1.99918927D-01 5.57091910D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000296383 0.000104600 0.000090439 - 2 8 -0.000074999 0.000018975 0.000049134 - 3 6 0.000038339 0.000035849 -0.000022290 - 4 6 0.000009827 0.000006870 0.000011858 - 5 1 0.000010312 -0.000009339 -0.000033990 - 6 1 -0.000020526 -0.000022707 0.000024520 - 7 1 -0.000055987 -0.000033101 0.000026846 - 8 1 -0.000040096 0.000005702 0.000026515 - 9 1 0.000029808 -0.000010793 0.000026396 - 10 1 -0.000100866 -0.000088997 -0.000133451 - 11 1 -0.000092195 -0.000007060 -0.000065975 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000296383 RMS 0.000073770 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000314901 0.000071218 0.000052238 - 2 8 -0.000066297 0.000030704 0.000055326 - 3 6 0.000046343 -0.000030570 0.000013026 - 4 6 0.000011492 0.000009195 0.000008233 - 5 1 0.000006902 -0.000026658 -0.000024303 - 6 1 -0.000025594 0.000029275 -0.000005103 - 7 1 -0.000062509 0.000032017 -0.000004289 - 8 1 -0.000036651 0.000018346 0.000025757 - 9 1 0.000026103 0.000031229 -0.000006719 - 10 1 -0.000123151 -0.000098070 -0.000105450 - 11 1 -0.000091538 -0.000066687 -0.000008715 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000314901 RMS 0.000073770 - Final forces over variables, Energy=-2.30712220D+02: - 1.26748866D-04-3.90095957D-05 1.54210132D-05-2.84679742D-05 - -1.83798328D-05 6.78051976D-05 9.68361045D-06-2.91353675D-06 - 1.45228386D-05-2.56303712D-04 9.16645480D-05-3.88306669D-05 - -5.32534697D-05 8.96220164D-05-7.72486103D-05 1.63084172D-05 - 4.47357987D-05-9.53224449D-05 1.96510709D-05 6.32930485D-05 - 1.45863319D-04-5.30787461D-04-1.36766198D-05 1.23616737D-04 - 2.31528008D-04-9.21945915D-04-3.03638413D-06 3.21707468D-05 - 3.13993313D-05 9.57729146D-05-2.76136729D-05-6.34055658D-05 - 3.11057127D-05-9.22808749D-05-1.28072768D-04 4.63537057D-05 - -7.70328819D-05-1.12824775D-04 6.33697852D-05-1.09022800D-04 - 5.88039334D-05 - Leave Link 716 at Thu May 23 14:52:48 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000167472 RMS 0.000047784 - Search for a saddle point. - Step number 92 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 85 87 88 90 91 - 92 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00044 0.00039 0.00052 0.00265 0.00551 - Eigenvalues --- 0.01728 0.02719 0.03739 0.04522 0.04566 - Eigenvalues --- 0.04746 0.09058 0.11530 0.11919 0.13391 - Eigenvalues --- 0.14602 0.16184 0.17461 0.29854 0.33732 - Eigenvalues --- 0.33922 0.34303 0.34906 0.35160 0.36655 - Eigenvalues --- 0.48849 0.53043 - Eigenvectors required to have negative eigenvalues: - D1 D3 D2 A3 A2 - 1 -0.77552 -0.56494 0.20486 0.10088 -0.08232 - D13 D14 D15 R3 A1 - 1 -0.07644 -0.07237 -0.07045 0.04639 -0.02234 - RFO step: Lambda0=2.454482965D-07 Lambda=-4.54696763D-06. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.01085762 RMS(Int)= 0.00050380 - Iteration 2 RMS(Cart)= 0.00013821 RMS(Int)= 0.00000079 - Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000078 - ITry= 1 IFail=0 DXMaxC= 3.72D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47301 0.00005 0.00000 0.00006 0.00006 2.47307 - R2 1.83748 -0.00001 0.00000 -0.00002 -0.00002 1.83745 - R3 5.02157 0.00009 0.00000 0.00489 0.00489 5.02646 - R4 2.87871 0.00003 0.00000 -0.00005 -0.00005 2.87866 - R5 2.05980 -0.00000 0.00000 0.00004 0.00004 2.05984 - R6 2.05939 -0.00003 0.00000 0.00003 0.00003 2.05942 - R7 2.05897 0.00001 0.00000 -0.00008 -0.00008 2.05889 - R8 2.05971 -0.00000 0.00000 0.00002 0.00002 2.05974 - R9 2.05951 0.00000 0.00000 -0.00001 -0.00001 2.05950 - R10 2.05785 0.00003 0.00000 -0.00003 -0.00003 2.05782 - A1 1.84408 0.00013 0.00000 0.00067 0.00067 1.84475 - A2 1.34273 -0.00007 0.00000 0.00260 0.00260 1.34533 - A3 3.09598 -0.00006 0.00000 -0.00335 -0.00336 3.09263 - A4 1.94452 -0.00000 0.00000 -0.00011 -0.00011 1.94441 - A5 1.93753 0.00004 0.00000 0.00026 0.00026 1.93779 - A6 1.93601 0.00003 0.00000 0.00033 0.00033 1.93635 - A7 1.88205 -0.00003 0.00000 -0.00027 -0.00027 1.88178 - A8 1.88501 -0.00003 0.00000 -0.00034 -0.00034 1.88467 - A9 1.87606 -0.00001 0.00000 0.00010 0.00010 1.87617 - A10 1.94221 -0.00002 0.00000 -0.00007 -0.00007 1.94214 - A11 1.94006 -0.00004 0.00000 0.00010 0.00010 1.94016 - A12 1.93376 0.00011 0.00000 0.00007 0.00007 1.93384 - A13 1.87903 0.00001 0.00000 -0.00004 -0.00004 1.87899 - A14 1.88566 -0.00003 0.00000 -0.00029 -0.00029 1.88537 - A15 1.88064 -0.00004 0.00000 0.00022 0.00022 1.88087 - A16 2.17905 0.00017 0.00000 0.00894 0.00894 2.18800 - D1 3.00826 0.00001 0.00000 -0.00883 -0.00883 2.99942 - D2 1.73960 -0.00001 0.00000 -0.03447 -0.03447 1.70514 - D3 -1.53378 0.00000 0.00000 -0.04309 -0.04309 -1.57687 - D4 1.06964 -0.00003 0.00000 -0.00972 -0.00972 1.05992 - D5 -1.02457 -0.00001 0.00000 -0.00968 -0.00968 -1.03425 - D6 -3.11518 -0.00001 0.00000 -0.01008 -0.01008 -3.12526 - D7 -1.02825 -0.00002 0.00000 -0.00948 -0.00948 -1.03773 - D8 -3.12247 0.00000 0.00000 -0.00944 -0.00944 -3.13191 - D9 1.07011 0.00000 0.00000 -0.00984 -0.00984 1.06027 - D10 -3.11294 -0.00005 0.00000 -0.00999 -0.00999 -3.12293 - D11 1.07604 -0.00003 0.00000 -0.00996 -0.00996 1.06608 - D12 -1.01457 -0.00003 0.00000 -0.01036 -0.01036 -1.02493 - D13 -0.38018 0.00000 0.00000 0.00665 0.00665 -0.37352 - D14 1.75158 0.00003 0.00000 0.00642 0.00642 1.75800 - D15 -2.50601 0.00000 0.00000 0.00634 0.00634 -2.49967 - Item Value Threshold Converged? - Maximum Force 0.000167 0.000450 YES - RMS Force 0.000048 0.000300 YES - Maximum Displacement 0.037150 0.001800 NO - RMS Displacement 0.010891 0.001200 NO - Predicted change in Energy=-2.159030D-06 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:52:48 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.456980 -0.432168 -0.545375 - 2 8 0 1.357472 0.836890 -0.241629 - 3 6 0 -1.818215 0.086179 -0.371479 - 4 6 0 -1.557030 -0.410133 1.044841 - 5 1 0 -2.884414 0.100796 -0.597633 - 6 1 0 -1.330197 -0.553768 -1.106302 - 7 1 0 -1.431533 1.095584 -0.507955 - 8 1 0 -1.925116 -1.426880 1.181822 - 9 1 0 -2.052197 0.222711 1.781094 - 10 1 0 2.168390 -0.489605 -1.205705 - 11 1 0 -0.490758 -0.405176 1.265867 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308690 0.000000 - 3 C 3.320515 3.265795 0.000000 - 4 C 3.407863 3.421169 1.523321 0.000000 - 5 H 4.374297 4.319974 1.090018 2.172721 0.000000 - 6 H 2.845660 3.147246 1.089797 2.167833 1.761473 - 7 H 3.267863 2.813610 1.089517 2.166589 1.763096 - 8 H 3.925714 4.233941 2.171064 1.089967 2.533872 - 9 H 4.260944 4.011792 2.169553 1.089839 2.523052 - 10 H 0.972337 1.829376 4.113451 4.353163 5.123392 - 11 H 2.659888 2.689094 2.164365 1.088951 3.075423 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757455 0.000000 - 8 H 2.520270 3.076003 0.000000 - 9 H 3.075916 2.527227 1.759667 0.000000 - 10 H 3.500587 3.994887 4.830689 5.219360 0.000000 - 11 H 2.520699 2.506747 1.763045 1.760055 3.631372 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 6.31D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.646953 -0.187505 0.558088 - 2 8 0 -1.592220 0.115379 -0.713893 - 3 6 0 1.498867 0.775242 0.107801 - 4 6 0 1.659082 -0.729598 -0.066247 - 5 1 0 2.464599 1.267508 0.222588 - 6 1 0 0.900395 1.005442 0.988991 - 7 1 0 0.997044 1.215640 -0.753170 - 8 1 0 2.143841 -1.178616 0.800597 - 9 1 0 2.265466 -0.962096 -0.941458 - 10 1 0 -2.495784 0.164422 0.876008 - 11 1 0 0.690121 -1.209157 -0.196445 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7698430 2.7340191 2.6580605 - Leave Link 202 at Thu May 23 14:52:48 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.3214382538 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:52:48 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:52:48 2019, MaxMem= 671088640 cpu: 6.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:52:48 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999692 -0.024786 0.000991 0.000167 Ang= -2.84 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652893430363 - Leave Link 401 at Thu May 23 14:52:49 2019, MaxMem= 671088640 cpu: 11.9 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.711850627980 - DIIS: error= 1.15D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711850627980 IErMin= 1 ErrMin= 1.15D-03 - ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-04 BMatP= 7.64D-04 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=5.88D-05 MaxDP=2.07D-03 OVMax= 8.77D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.712191249405 Delta-E= -0.000340621425 Rises=F Damp=F - DIIS: error= 3.72D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712191249405 IErMin= 2 ErrMin= 3.72D-04 - ErrMax= 3.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-05 BMatP= 7.64D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.72D-03 - Coeff-Com: -0.215D+00 0.121D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.214D+00 0.121D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.16D-05 MaxDP=7.38D-04 DE=-3.41D-04 OVMax= 4.03D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712223670504 Delta-E= -0.000032421099 Rises=F Damp=F - DIIS: error= 1.03D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712223670504 IErMin= 3 ErrMin= 1.03D-04 - ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-06 BMatP= 4.32D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 - Coeff-Com: 0.800D-02-0.165D+00 0.116D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.799D-02-0.165D+00 0.116D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.05D-06 MaxDP=1.79D-04 DE=-3.24D-05 OVMax= 1.49D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -230.712221247927 Delta-E= 0.000002422578 Rises=F Damp=F - DIIS: error= 6.66D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712221247927 IErMin= 1 ErrMin= 6.66D-05 - ErrMax= 6.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-06 BMatP= 3.40D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.05D-06 MaxDP=1.79D-04 DE= 2.42D-06 OVMax= 6.10D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.712221230476 Delta-E= 0.000000017451 Rises=F Damp=F - DIIS: error= 1.07D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.712221247927 IErMin= 1 ErrMin= 6.66D-05 - ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-06 BMatP= 3.40D-06 - IDIUse=3 WtCom= 4.91D-01 WtEn= 5.09D-01 - Coeff-Com: 0.571D+00 0.429D+00 - Coeff-En: 0.507D+00 0.493D+00 - Coeff: 0.538D+00 0.462D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.63D-06 MaxDP=1.19D-04 DE= 1.75D-08 OVMax= 4.50D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712222117883 Delta-E= -0.000000887407 Rises=F Damp=F - DIIS: error= 2.08D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712222117883 IErMin= 3 ErrMin= 2.08D-05 - ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-07 BMatP= 3.40D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.888D-01 0.135D+00 0.954D+00 - Coeff: -0.888D-01 0.135D+00 0.954D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.23D-06 MaxDP=3.34D-05 DE=-8.87D-07 OVMax= 2.34D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712222215005 Delta-E= -0.000000097122 Rises=F Damp=F - DIIS: error= 1.00D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712222215005 IErMin= 4 ErrMin= 1.00D-05 - ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 2.96D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.731D-01-0.169D-01 0.179D+00 0.911D+00 - Coeff: -0.731D-01-0.169D-01 0.179D+00 0.911D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.95D-07 MaxDP=1.54D-05 DE=-9.71D-08 OVMax= 1.19D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712222231865 Delta-E= -0.000000016861 Rises=F Damp=F - DIIS: error= 4.22D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712222231865 IErMin= 5 ErrMin= 4.22D-06 - ErrMax= 4.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-09 BMatP= 2.40D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.123D-01-0.489D-01-0.274D+00 0.236D+00 0.107D+01 - Coeff: 0.123D-01-0.489D-01-0.274D+00 0.236D+00 0.107D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.42D-07 MaxDP=1.21D-05 DE=-1.69D-08 OVMax= 9.25D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712222237120 Delta-E= -0.000000005254 Rises=F Damp=F - DIIS: error= 8.72D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712222237120 IErMin= 6 ErrMin= 8.72D-07 - ErrMax= 8.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 6.22D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.561D-02-0.660D-02-0.528D-01-0.205D-01 0.150D+00 0.925D+00 - Coeff: 0.561D-02-0.660D-02-0.528D-01-0.205D-01 0.150D+00 0.925D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.53D-08 MaxDP=2.91D-06 DE=-5.25D-09 OVMax= 1.79D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712222237417 Delta-E= -0.000000000297 Rises=F Damp=F - DIIS: error= 5.92D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712222237417 IErMin= 7 ErrMin= 5.92D-07 - ErrMax= 5.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-11 BMatP= 2.80D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.737D-03 0.572D-02 0.287D-01-0.351D-01-0.119D+00 0.181D+00 - Coeff-Com: 0.939D+00 - Coeff: -0.737D-03 0.572D-02 0.287D-01-0.351D-01-0.119D+00 0.181D+00 - Coeff: 0.939D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.05D-08 MaxDP=2.40D-06 DE=-2.97D-10 OVMax= 1.58D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712222237566 Delta-E= -0.000000000149 Rises=F Damp=F - DIIS: error= 5.62D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712222237566 IErMin= 8 ErrMin= 5.62D-07 - ErrMax= 5.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-11 BMatP= 8.78D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.156D-02 0.291D-02 0.194D-01-0.378D-02-0.610D-01-0.152D+00 - Coeff-Com: 0.135D+00 0.106D+01 - Coeff: -0.156D-02 0.291D-02 0.194D-01-0.378D-02-0.610D-01-0.152D+00 - Coeff: 0.135D+00 0.106D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.82D-08 MaxDP=2.55D-06 DE=-1.49D-10 OVMax= 1.67D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712222237691 Delta-E= -0.000000000124 Rises=F Damp=F - DIIS: error= 4.92D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712222237691 IErMin= 9 ErrMin= 4.92D-07 - ErrMax= 4.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-11 BMatP= 4.65D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.129D-02-0.606D-02-0.330D-01 0.274D-01 0.126D+00-0.243D-01 - Coeff-Com: -0.936D+00-0.755D+00 0.260D+01 - Coeff: 0.129D-02-0.606D-02-0.330D-01 0.274D-01 0.126D+00-0.243D-01 - Coeff: -0.936D+00-0.755D+00 0.260D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.22D-07 MaxDP=6.20D-06 DE=-1.24D-10 OVMax= 4.28D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712222237911 Delta-E= -0.000000000220 Rises=F Damp=F - DIIS: error= 2.76D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712222237911 IErMin=10 ErrMin= 2.76D-07 - ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-12 BMatP= 3.00D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.334D-03 0.533D-03 0.905D-03-0.705D-02-0.935D-02 0.114D+00 - Coeff-Com: 0.243D+00-0.455D+00-0.913D+00 0.203D+01 - Coeff: 0.334D-03 0.533D-03 0.905D-03-0.705D-02-0.935D-02 0.114D+00 - Coeff: 0.243D+00-0.455D+00-0.913D+00 0.203D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.15D-07 MaxDP=5.79D-06 DE=-2.20D-10 OVMax= 4.02D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712222237997 Delta-E= -0.000000000086 Rises=F Damp=F - DIIS: error= 5.46D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712222237997 IErMin=11 ErrMin= 5.46D-08 - ErrMax= 5.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-13 BMatP= 9.50D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.172D-03 0.126D-02 0.672D-02-0.686D-02-0.272D-01 0.270D-01 - Coeff-Com: 0.240D+00 0.472D-01-0.714D+00 0.480D+00 0.946D+00 - Coeff: -0.172D-03 0.126D-02 0.672D-02-0.686D-02-0.272D-01 0.270D-01 - Coeff: 0.240D+00 0.472D-01-0.714D+00 0.480D+00 0.946D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.31D-08 MaxDP=1.18D-06 DE=-8.60D-11 OVMax= 8.05D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712222238000 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 1.36D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.712222238000 IErMin=12 ErrMin= 1.36D-08 - ErrMax= 1.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-13 BMatP= 9.44D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.682D-04 0.192D-03 0.134D-02-0.667D-03-0.482D-02-0.863D-02 - Coeff-Com: 0.282D-01 0.688D-01-0.679D-01-0.111D+00 0.210D+00 0.885D+00 - Coeff: -0.682D-04 0.192D-03 0.134D-02-0.667D-03-0.482D-02-0.863D-02 - Coeff: 0.282D-01 0.688D-01-0.679D-01-0.111D+00 0.210D+00 0.885D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.60D-09 MaxDP=1.33D-07 DE=-3.01D-12 OVMax= 8.36D-07 - - SCF Done: E(UM062X) = -230.712222238 A.U. after 15 cycles - NFock= 15 Conv=0.26D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294976803326D+02 PE=-7.857826242346D+02 EE= 2.032512834102D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:53:30 2019, MaxMem= 671088640 cpu: 600.8 elap: 41.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 2.60D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709274 working-precision words and 3277 shell-pairs - IPart= 0 NShTot= 3277 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461198 working-precision words and 3390 shell-pairs - PRISM was handed 33461198 working-precision words and 3390 shell-pairs - PRISM was handed 33461198 working-precision words and 3390 shell-pairs - PRISM was handed 33461198 working-precision words and 3390 shell-pairs - PRISM was handed 33461198 working-precision words and 3390 shell-pairs - PRISM was handed 33461198 working-precision words and 3390 shell-pairs - PRISM was handed 33461198 working-precision words and 3390 shell-pairs - PRISM was handed 33461198 working-precision words and 3390 shell-pairs - PRISM was handed 33461198 working-precision words and 3390 shell-pairs - PRISM was handed 33461198 working-precision words and 3390 shell-pairs - PRISM was handed 33461198 working-precision words and 3390 shell-pairs - PRISM was handed 33461198 working-precision words and 3390 shell-pairs - PRISM was handed 33461198 working-precision words and 3390 shell-pairs - PRISM was handed 33461198 working-precision words and 3390 shell-pairs - PRISM was handed 33461198 working-precision words and 3390 shell-pairs - PRISM was handed 33461198 working-precision words and 3390 shell-pairs - PRISM was handed 33461198 working-precision words and 3390 shell-pairs - PRISM was handed 33461198 working-precision words and 3390 shell-pairs - PRISM was handed 33461198 working-precision words and 3390 shell-pairs - PRISM was handed 33461198 working-precision words and 3390 shell-pairs - IPart= 11 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 0 NShTot= 208 NBatch= 62 AvBLen= 3.4 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 7 NShTot= 171 NBatch= 30 AvBLen= 5.7 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 1 NShTot= 203 NBatch= 57 AvBLen= 3.6 - IPart= 6 NShTot= 175 NBatch= 34 AvBLen= 5.1 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 4 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 3 NShTot= 191 NBatch= 48 AvBLen= 4.0 - IPart= 15 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 5 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 2 NShTot= 194 NBatch= 49 AvBLen= 4.0 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475066 working-precision words and 3161 shell-pairs - PRISM was handed 33475066 working-precision words and 3161 shell-pairs - PRISM was handed 33475066 working-precision words and 3161 shell-pairs - PRISM was handed 33475066 working-precision words and 3161 shell-pairs - PRISM was handed 33475066 working-precision words and 3161 shell-pairs - PRISM was handed 33475066 working-precision words and 3161 shell-pairs - PRISM was handed 33475066 working-precision words and 3161 shell-pairs - PRISM was handed 33475066 working-precision words and 3161 shell-pairs - PRISM was handed 33475066 working-precision words and 3161 shell-pairs - PRISM was handed 33475066 working-precision words and 3161 shell-pairs - PRISM was handed 33475066 working-precision words and 3161 shell-pairs - PRISM was handed 33475066 working-precision words and 3161 shell-pairs - PRISM was handed 33475066 working-precision words and 3161 shell-pairs - PRISM was handed 33475066 working-precision words and 3161 shell-pairs - PRISM was handed 33475066 working-precision words and 3161 shell-pairs - PRISM was handed 33475066 working-precision words and 3161 shell-pairs - PRISM was handed 33475066 working-precision words and 3161 shell-pairs - PRISM was handed 33475066 working-precision words and 3161 shell-pairs - PRISM was handed 33475066 working-precision words and 3161 shell-pairs - PRISM was handed 33475066 working-precision words and 3161 shell-pairs - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 4 NShTot= 1837 NBatch= 167 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 1 NShTot= 2068 NBatch= 188 AvBLen= 11.0 - IPart= 7 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 0 NShTot= 2134 NBatch= 194 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 8 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 11 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.331107885839D-01 Y= 1.624145491972D-01 Z= 5.603728118265D-01 - I= 1 X= -6.502113036153D-01 Y= -3.698487898174D+00 Z= 8.908795465435D+00 - I= 2 X= -2.672504296847D+00 Y= 2.357275756116D+00 Z= -1.112460222063D+01 - I= 3 X= 2.551356113842D+00 Y= 2.548644269386D+00 Z= 3.919674967969D-01 - I= 4 X= 2.766746351657D+00 Y= -2.273086669820D+00 Z= -1.854819856517D-01 - I= 5 X= 2.646346813017D+00 Y= 1.583139308957D+00 Z= 3.359419954801D-01 - I= 6 X= -1.185942478107D+00 Y= 1.057186213125D+00 Z= 2.319915004585D+00 - I= 7 X= -9.882516708832D-01 Y= 1.590679110873D+00 Z= -2.159803293561D+00 - I= 8 X= 1.461072267856D+00 Y= -1.505583759762D+00 Z= 2.106262112924D+00 - I= 9 X= 1.762042097608D+00 Y= -9.623111791088D-01 Z= -2.212885958887D+00 - I= 10 X= -3.644755433547D+00 Y= 1.138039146151D+00 Z= 2.027819804246D+00 - I= 11 X= -2.045898460981D+00 Y= -1.835494297743D+00 Z= -4.079284207346D-01 - Leave Link 701 at Thu May 23 14:53:30 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:53:30 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731602 working-precision words and 3280 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5380840 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - PrismC was handed 33471057 working-precision words and 3280 shell-pairs - IPart= 4 NShTot= 390636 NShNF= 390636 NShFF= 0 MinMC= 7 - NShCPU= 390636 NBCPU= 8146 AvBCPU= 48.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 199173 NShNF= 199173 NShFF= 0 MinMC= 7 - NShCPU= 199173 NBCPU= 5105 AvBCPU= 39.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 220704 NShNF= 220704 NShFF= 0 MinMC= 7 - NShCPU= 220704 NBCPU= 5341 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 218406 NShNF= 218406 NShFF= 0 MinMC= 7 - NShCPU= 218406 NBCPU= 5165 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 191284 NShNF= 191284 NShFF= 0 MinMC= 7 - NShCPU= 191284 NBCPU= 4436 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 214941 NShNF= 214941 NShFF= 0 MinMC= 7 - NShCPU= 214941 NBCPU= 4916 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 183213 NShNF= 183213 NShFF= 0 MinMC= 7 - NShCPU= 183213 NBCPU= 4475 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 179253 NShNF= 179253 NShFF= 0 MinMC= 7 - NShCPU= 179253 NBCPU= 5009 AvBCPU= 35.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 282844 NShNF= 282844 NShFF= 0 MinMC= 7 - NShCPU= 282844 NBCPU= 8018 AvBCPU= 35.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 210214 NShNF= 210214 NShFF= 0 MinMC= 7 - NShCPU= 210214 NBCPU= 4788 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 200918 NShNF= 200918 NShFF= 0 MinMC= 7 - NShCPU= 200918 NBCPU= 4313 AvBCPU= 46.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 195289 NShNF= 195289 NShFF= 0 MinMC= 7 - NShCPU= 195289 NBCPU= 4382 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 198890 NShNF= 198890 NShFF= 0 MinMC= 7 - NShCPU= 198890 NBCPU= 4742 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 210545 NShNF= 210545 NShFF= 0 MinMC= 7 - NShCPU= 210545 NBCPU= 4667 AvBCPU= 45.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 209791 NShNF= 209791 NShFF= 0 MinMC= 7 - NShCPU= 209791 NBCPU= 4592 AvBCPU= 45.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 219053 NShNF= 219053 NShFF= 0 MinMC= 7 - NShCPU= 219053 NBCPU= 5052 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 193357 NShNF= 193357 NShFF= 0 MinMC= 7 - NShCPU= 193357 NBCPU= 4202 AvBCPU= 46.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 200672 NShNF= 200672 NShFF= 0 MinMC= 7 - NShCPU= 200672 NBCPU= 4821 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 201291 NShNF= 201291 NShFF= 0 MinMC= 7 - NShCPU= 201291 NBCPU= 4628 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 193587 NShNF= 193587 NShFF= 0 MinMC= 7 - NShCPU= 193587 NBCPU= 4915 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5787649 LenVP= 33471058 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 14 11938 of 13920 points in 14 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10681 of 12692 points in 12 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9321 of 10072 points in 10 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10098 of 10732 points in 10 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11023 of 11786 points in 9 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10474 of 11168 points in 9 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11676 of 13232 points in 15 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 10804 of 11758 points in 11 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11193 of 12214 points in 12 batches and 98 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10836 of 11624 points in 11 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 11764 of 13182 points in 13 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10917 of 11414 points in 10 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 12160 of 13416 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11177 of 12348 points in 12 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 12011 of 14138 points in 16 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11536 of 12572 points in 12 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11635 of 12234 points in 10 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11547 of 12678 points in 11 batches and 97 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 11938 of 12986 points in 12 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 12195 of 12888 points in 10 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.331107885839D-01 Y= 1.624145491972D-01 Z= 5.603728118265D-01 - I= 1 X= 1.386795207906D-04 Y= 1.399716678736D-04 Z= 8.575800347899D-05 - I= 2 X= 5.393887118510D-05 Y= 2.277164498876D-05 Z= 9.736647569980D-06 - I= 3 X= -2.856152872743D-05 Y= -1.794961845558D-05 Z= -8.145192534337D-06 - I= 4 X= 1.702852983998D-05 Y= 1.370042577165D-06 Z= -1.703143592219D-05 - I= 5 X= -3.401488487320D-06 Y= 3.431961896894D-06 Z= -2.147837397792D-05 - I= 6 X= 3.862471715355D-06 Y= -3.012575058303D-06 Z= 1.223430054464D-05 - I= 7 X= -1.357817658743D-05 Y= 2.209174080336D-06 Z= 3.162345625807D-06 - I= 8 X= -1.924969074318D-05 Y= -2.367150448990D-07 Z= 8.509373977450D-06 - I= 9 X= 1.276541602069D-05 Y= -1.271534579250D-05 Z= 1.316229079285D-05 - I= 10 X= -7.914193219616D-05 Y= -1.247726781053D-04 Z= -7.099996616144D-05 - I= 11 X= -8.234199283974D-05 Y= -1.106755895042D-05 Z= -1.490799323461D-05 - Leave Link 703 at Thu May 23 14:53:36 2019, MaxMem= 671088640 cpu: 103.1 elap: 5.2 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.33110789D-01 1.62414549D-01 5.60372812D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000138680 0.000139972 0.000085758 - 2 8 0.000053939 0.000022772 0.000009737 - 3 6 -0.000028562 -0.000017950 -0.000008145 - 4 6 0.000017029 0.000001370 -0.000017031 - 5 1 -0.000003401 0.000003432 -0.000021478 - 6 1 0.000003862 -0.000003013 0.000012234 - 7 1 -0.000013578 0.000002209 0.000003162 - 8 1 -0.000019250 -0.000000237 0.000008509 - 9 1 0.000012765 -0.000012715 0.000013162 - 10 1 -0.000079142 -0.000124773 -0.000071000 - 11 1 -0.000082342 -0.000011068 -0.000014908 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000139972 RMS 0.000051429 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000173946 0.000030927 0.000122331 - 2 8 0.000058356 0.000004182 0.000009994 - 3 6 -0.000032591 -0.000002409 -0.000011676 - 4 6 0.000016271 -0.000014323 -0.000010583 - 5 1 -0.000002939 -0.000021122 -0.000005468 - 6 1 0.000003237 0.000012661 0.000001705 - 7 1 -0.000012367 0.000000637 0.000006775 - 8 1 -0.000018338 0.000005957 0.000008441 - 9 1 0.000009179 0.000018447 -0.000008565 - 10 1 -0.000112130 -0.000018486 -0.000118143 - 11 1 -0.000082624 -0.000016470 0.000005189 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000173946 RMS 0.000051429 - Final forces over variables, Energy=-2.30712222D+02: - 4.79178218D-05-1.11717820D-05 9.05637956D-05 2.52213955D-05 - -2.11739551D-06-2.60522477D-05 8.16023516D-06-6.33031858D-07 - 6.05240663D-07 3.04663379D-05 1.25973503D-04-6.76353467D-05 - -5.87836161D-05-2.98116875D-06 4.15875996D-05 2.66038878D-05 - -3.29012202D-05-2.72799196D-05-8.50579131D-06-1.53202333D-05 - -3.63621785D-05 1.11872068D-04 8.75680355D-06-3.45880179D-05 - -3.80088082D-05 1.67471617D-04 1.03247817D-05-1.05358458D-05 - 2.26754657D-06-3.42906025D-05-1.06140858D-05-1.30104946D-05 - -1.87539582D-05 4.92255844D-06 2.52614970D-06-5.28241990D-05 - -2.91476824D-05-3.15440912D-05 1.68538753D-06 2.98523687D-05 - 2.54380334D-06 - Leave Link 716 at Thu May 23 14:53:36 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000103438 RMS 0.000035933 - Search for a saddle point. - Step number 93 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 85 87 88 90 91 - 92 93 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00095 0.00047 0.00130 0.00233 0.00458 - Eigenvalues --- 0.01731 0.02730 0.03740 0.04522 0.04566 - Eigenvalues --- 0.04750 0.09058 0.11530 0.11920 0.13405 - Eigenvalues --- 0.14705 0.16184 0.17470 0.29854 0.33732 - Eigenvalues --- 0.33923 0.34303 0.34906 0.35160 0.36656 - Eigenvalues --- 0.48855 0.53051 - Eigenvectors required to have negative eigenvalues: - D1 D3 D2 D15 D14 - 1 -0.77918 -0.53902 0.23273 0.10625 0.10617 - D13 R3 A3 A2 A16 - 1 0.10265 0.08175 0.06332 -0.05053 0.02535 - RFO step: Lambda0=7.994495766D-07 Lambda=-3.04438320D-06. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00644390 RMS(Int)= 0.00026145 - Iteration 2 RMS(Cart)= 0.00036955 RMS(Int)= 0.00000210 - Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000209 - ITry= 1 IFail=0 DXMaxC= 1.97D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47307 0.00000 0.00000 -0.00001 -0.00001 2.47305 - R2 1.83745 -0.00000 0.00000 -0.00001 -0.00001 1.83744 - R3 5.02646 0.00008 0.00000 0.01688 0.01688 5.04334 - R4 2.87866 0.00001 0.00000 -0.00000 -0.00000 2.87866 - R5 2.05984 0.00000 0.00000 -0.00001 -0.00001 2.05983 - R6 2.05942 -0.00001 0.00000 0.00003 0.00003 2.05945 - R7 2.05889 -0.00001 0.00000 0.00001 0.00001 2.05890 - R8 2.05974 0.00000 0.00000 0.00002 0.00002 2.05976 - R9 2.05950 0.00000 0.00000 -0.00001 -0.00001 2.05949 - R10 2.05782 0.00004 0.00000 0.00003 0.00003 2.05785 - A1 1.84475 -0.00002 0.00000 0.00093 0.00092 1.84567 - A2 1.34533 0.00007 0.00000 -0.00369 -0.00370 1.34163 - A3 3.09263 -0.00005 0.00000 0.00294 0.00293 3.09556 - A4 1.94441 -0.00001 0.00000 -0.00010 -0.00010 1.94431 - A5 1.93779 0.00001 0.00000 0.00000 0.00000 1.93780 - A6 1.93635 -0.00000 0.00000 0.00001 0.00001 1.93636 - A7 1.88178 -0.00000 0.00000 -0.00008 -0.00008 1.88171 - A8 1.88467 0.00001 0.00000 0.00006 0.00006 1.88473 - A9 1.87617 0.00000 0.00000 0.00010 0.00010 1.87627 - A10 1.94214 -0.00003 0.00000 -0.00030 -0.00030 1.94184 - A11 1.94016 -0.00003 0.00000 0.00012 0.00012 1.94027 - A12 1.93384 0.00010 0.00000 0.00046 0.00046 1.93429 - A13 1.87899 0.00001 0.00000 -0.00010 -0.00010 1.87888 - A14 1.88537 -0.00003 0.00000 -0.00007 -0.00007 1.88530 - A15 1.88087 -0.00003 0.00000 -0.00012 -0.00012 1.88075 - A16 2.18800 0.00010 0.00000 -0.00279 -0.00279 2.18521 - D1 2.99942 -0.00003 0.00000 0.02180 0.02179 3.02121 - D2 1.70514 0.00008 0.00000 0.01063 0.01063 1.71576 - D3 -1.57687 0.00005 0.00000 0.03207 0.03207 -1.54479 - D4 1.05992 -0.00002 0.00000 0.00417 0.00417 1.06410 - D5 -1.03425 -0.00000 0.00000 0.00443 0.00443 -1.02983 - D6 -3.12526 -0.00001 0.00000 0.00420 0.00420 -3.12106 - D7 -1.03773 -0.00002 0.00000 0.00433 0.00433 -1.03340 - D8 -3.13191 0.00000 0.00000 0.00459 0.00459 -3.12732 - D9 1.06027 -0.00001 0.00000 0.00436 0.00436 1.06463 - D10 -3.12293 -0.00002 0.00000 0.00419 0.00419 -3.11874 - D11 1.06608 0.00000 0.00000 0.00444 0.00444 1.07052 - D12 -1.02493 -0.00001 0.00000 0.00422 0.00422 -1.02071 - D13 -0.37352 0.00002 0.00000 0.00479 0.00479 -0.36873 - D14 1.75800 0.00003 0.00000 0.00466 0.00466 1.76266 - D15 -2.49967 0.00001 0.00000 0.00444 0.00444 -2.49523 - Item Value Threshold Converged? - Maximum Force 0.000103 0.000450 YES - RMS Force 0.000036 0.000300 YES - Maximum Displacement 0.019689 0.001800 NO - RMS Displacement 0.006811 0.001200 NO - Predicted change in Energy=-1.122514D-06 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:53:36 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.458569 -0.429651 -0.551303 - 2 8 0 1.365870 0.835892 -0.231210 - 3 6 0 -1.818252 0.083903 -0.371727 - 4 6 0 -1.559325 -0.409740 1.045939 - 5 1 0 -2.884437 0.103514 -0.597547 - 6 1 0 -1.333979 -0.560832 -1.104866 - 7 1 0 -1.426225 1.090838 -0.511209 - 8 1 0 -1.929134 -1.425676 1.184394 - 9 1 0 -2.054541 0.225175 1.780368 - 10 1 0 2.168201 -0.482997 -1.213880 - 11 1 0 -0.493367 -0.405997 1.268586 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308683 0.000000 - 3 C 3.321677 3.274731 0.000000 - 4 C 3.414566 3.426291 1.523320 0.000000 - 5 H 4.375855 4.328475 1.090014 2.172648 0.000000 - 6 H 2.849905 3.162799 1.089815 2.167850 1.761434 - 7 H 3.261216 2.817657 1.089522 2.166601 1.763136 - 8 H 3.934621 4.239774 2.170861 1.089980 2.535023 - 9 H 4.267016 4.014802 2.169632 1.089836 2.521510 - 10 H 0.972333 1.829984 4.113685 4.359655 5.123769 - 11 H 2.668821 2.692292 2.164706 1.088968 3.075593 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757542 0.000000 - 8 H 2.518507 3.075846 0.000000 - 9 H 3.075970 2.528928 1.759609 0.000000 - 10 H 3.504740 3.986301 4.840301 5.224804 0.000000 - 11 H 2.522673 2.505675 1.763027 1.759990 3.640399 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 3.84D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.648413 -0.164776 0.565112 - 2 8 0 -1.596834 0.085902 -0.718302 - 3 6 0 1.500679 0.778145 0.087973 - 4 6 0 1.662642 -0.730401 -0.048274 - 5 1 0 2.466234 1.274793 0.183758 - 6 1 0 0.907586 1.029959 0.966908 - 7 1 0 0.992461 1.195335 -0.780777 - 8 1 0 2.150081 -1.156356 0.828665 - 9 1 0 2.267521 -0.984278 -0.918567 - 10 1 0 -2.496113 0.199953 0.871393 - 11 1 0 0.694279 -1.214882 -0.164050 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7682386 2.7235066 2.6519833 - Leave Link 202 at Thu May 23 14:53:36 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.2453823417 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:53:36 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:53:36 2019, MaxMem= 671088640 cpu: 5.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:53:36 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999888 0.014986 -0.000306 -0.000173 Ang= 1.72 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Leave Link 401 at Thu May 23 14:53:36 2019, MaxMem= 671088640 cpu: 3.2 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.712119490811 - DIIS: error= 6.03D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712119490811 IErMin= 1 ErrMin= 6.03D-04 - ErrMax= 6.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-04 BMatP= 2.22D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.03D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - RMSDP=3.07D-05 MaxDP=1.17D-03 OVMax= 4.29D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -230.712214036941 Delta-E= -0.000094546130 Rises=F Damp=F - DIIS: error= 1.96D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712214036941 IErMin= 2 ErrMin= 1.96D-04 - ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 2.22D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 - Coeff-Com: -0.201D+00 0.120D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.201D+00 0.120D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.11D-05 MaxDP=4.15D-04 DE=-9.45D-05 OVMax= 1.95D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.712222479737 Delta-E= -0.000008442796 Rises=F Damp=F - DIIS: error= 5.31D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712222479737 IErMin= 3 ErrMin= 5.31D-05 - ErrMax= 5.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-07 BMatP= 1.15D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.879D-02-0.175D+00 0.117D+01 - Coeff: 0.879D-02-0.175D+00 0.117D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.18D-06 MaxDP=1.11D-04 DE=-8.44D-06 OVMax= 7.51D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -230.712223019644 Delta-E= -0.000000539907 Rises=F Damp=F - DIIS: error= 3.50D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712223019644 IErMin= 4 ErrMin= 3.50D-05 - ErrMax= 3.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-07 BMatP= 7.41D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.219D-01-0.196D+00 0.620D+00 0.553D+00 - Coeff: 0.219D-01-0.196D+00 0.620D+00 0.553D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.08D-06 MaxDP=4.62D-05 DE=-5.40D-07 OVMax= 2.11D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.712223152993 Delta-E= -0.000000133348 Rises=F Damp=F - DIIS: error= 1.50D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712223152993 IErMin= 5 ErrMin= 1.50D-05 - ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-08 BMatP= 5.44D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.458D-02-0.960D-02-0.162D+00 0.197D+00 0.970D+00 - Coeff: 0.458D-02-0.960D-02-0.162D+00 0.197D+00 0.970D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.94D-07 MaxDP=2.80D-05 DE=-1.33D-07 OVMax= 2.12D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712223195976 Delta-E= -0.000000042983 Rises=F Damp=F - DIIS: error= 6.82D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712223195976 IErMin= 6 ErrMin= 6.82D-06 - ErrMax= 6.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 7.58D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.338D-02 0.418D-01-0.193D+00-0.599D-01 0.289D+00 0.926D+00 - Coeff: -0.338D-02 0.418D-01-0.193D+00-0.599D-01 0.289D+00 0.926D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.76D-07 MaxDP=1.38D-05 DE=-4.30D-08 OVMax= 9.95D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712223203051 Delta-E= -0.000000007076 Rises=F Damp=F - DIIS: error= 1.70D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712223203051 IErMin= 7 ErrMin= 1.70D-06 - ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 1.08D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.170D-02 0.162D-01-0.501D-01-0.426D-01-0.922D-02 0.311D+00 - Coeff-Com: 0.776D+00 - Coeff: -0.170D-02 0.162D-01-0.501D-01-0.426D-01-0.922D-02 0.311D+00 - Coeff: 0.776D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.13D-08 MaxDP=3.25D-06 DE=-7.08D-09 OVMax= 2.06D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712223203598 Delta-E= -0.000000000546 Rises=F Damp=F - DIIS: error= 4.24D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712223203598 IErMin= 8 ErrMin= 4.24D-07 - ErrMax= 4.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-11 BMatP= 1.17D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.316D-03-0.411D-02 0.210D-01 0.485D-02-0.377D-01-0.857D-01 - Coeff-Com: 0.879D-01 0.101D+01 - Coeff: 0.316D-03-0.411D-02 0.210D-01 0.485D-02-0.377D-01-0.857D-01 - Coeff: 0.879D-01 0.101D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.12D-08 MaxDP=1.55D-06 DE=-5.46D-10 OVMax= 1.08D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712223203688 Delta-E= -0.000000000090 Rises=F Damp=F - DIIS: error= 3.34D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712223203688 IErMin= 9 ErrMin= 3.34D-07 - ErrMax= 3.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 8.45D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.118D-03-0.110D-02 0.313D-02 0.201D-02-0.124D-02-0.141D-01 - Coeff-Com: -0.401D-01-0.416D-01 0.109D+01 - Coeff: 0.118D-03-0.110D-02 0.313D-02 0.201D-02-0.124D-02-0.141D-01 - Coeff: -0.401D-01-0.416D-01 0.109D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.78D-08 MaxDP=1.34D-06 DE=-9.04D-11 OVMax= 9.38D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712223203738 Delta-E= -0.000000000050 Rises=F Damp=F - DIIS: error= 3.08D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712223203738 IErMin=10 ErrMin= 3.08D-07 - ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 1.98D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.107D-03 0.139D-02-0.667D-02-0.219D-02 0.972D-02 0.330D-01 - Coeff-Com: -0.140D-01-0.342D+00-0.217D+00 0.154D+01 - Coeff: -0.107D-03 0.139D-02-0.667D-02-0.219D-02 0.972D-02 0.330D-01 - Coeff: -0.140D-01-0.342D+00-0.217D+00 0.154D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.94D-08 MaxDP=1.99D-06 DE=-4.97D-11 OVMax= 1.37D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712223203789 Delta-E= -0.000000000051 Rises=F Damp=F - DIIS: error= 2.48D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712223203789 IErMin=11 ErrMin= 2.48D-07 - ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-12 BMatP= 1.29D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.530D-04 0.419D-03-0.306D-03-0.896D-03-0.272D-02 0.449D-02 - Coeff-Com: 0.381D-01 0.110D+00-0.784D+00-0.276D+00 0.191D+01 - Coeff: -0.530D-04 0.419D-03-0.306D-03-0.896D-03-0.272D-02 0.449D-02 - Coeff: 0.381D-01 0.110D+00-0.784D+00-0.276D+00 0.191D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.64D-08 MaxDP=2.86D-06 DE=-5.09D-11 OVMax= 1.98D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712223203840 Delta-E= -0.000000000051 Rises=F Damp=F - DIIS: error= 1.45D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.712223203840 IErMin=12 ErrMin= 1.45D-07 - ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-12 BMatP= 7.74D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.661D-04-0.938D-03 0.488D-02 0.127D-02-0.796D-02-0.233D-01 - Coeff-Com: 0.227D-01 0.295D+00-0.805D-01-0.126D+01 0.617D+00 0.144D+01 - Coeff: 0.661D-04-0.938D-03 0.488D-02 0.127D-02-0.796D-02-0.233D-01 - Coeff: 0.227D-01 0.295D+00-0.805D-01-0.126D+01 0.617D+00 0.144D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.47D-08 MaxDP=2.80D-06 DE=-5.13D-11 OVMax= 1.92D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712223203863 Delta-E= -0.000000000023 Rises=F Damp=F - DIIS: error= 3.75D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.712223203863 IErMin=13 ErrMin= 3.75D-08 - ErrMax= 3.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-13 BMatP= 3.10D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.119D-04-0.992D-04 0.827D-05 0.656D-04 0.995D-03-0.157D-02 - Coeff-Com: -0.102D-01-0.254D-01 0.205D+00 0.427D-01-0.477D+00 0.327D-01 - Coeff-Com: 0.123D+01 - Coeff: 0.119D-04-0.992D-04 0.827D-05 0.656D-04 0.995D-03-0.157D-02 - Coeff: -0.102D-01-0.254D-01 0.205D+00 0.427D-01-0.477D+00 0.327D-01 - Coeff: 0.123D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.67D-08 MaxDP=8.70D-07 DE=-2.26D-11 OVMax= 5.81D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712223203866 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 8.55D-09 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.712223203866 IErMin=14 ErrMin= 8.55D-09 - ErrMax= 8.55D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-14 BMatP= 3.52D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.717D-05 0.107D-03-0.595D-03-0.194D-03 0.130D-02 0.245D-02 - Coeff-Com: -0.442D-02-0.387D-01 0.446D-01 0.141D+00-0.146D+00-0.143D+00 - Coeff-Com: 0.237D+00 0.906D+00 - Coeff: -0.717D-05 0.107D-03-0.595D-03-0.194D-03 0.130D-02 0.245D-02 - Coeff: -0.442D-02-0.387D-01 0.446D-01 0.141D+00-0.146D+00-0.143D+00 - Coeff: 0.237D+00 0.906D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.80D-09 MaxDP=1.02D-07 DE=-3.87D-12 OVMax= 5.97D-07 - - SCF Done: E(UM062X) = -230.712223204 A.U. after 14 cycles - NFock= 14 Conv=0.18D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294973044200D+02 PE=-7.856300095429D+02 EE= 2.031750995774D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:54:18 2019, MaxMem= 671088640 cpu: 622.9 elap: 41.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 1.80D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709328 working-precision words and 3276 shell-pairs - IPart= 0 NShTot= 3276 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461223 working-precision words and 3390 shell-pairs - PRISM was handed 33461223 working-precision words and 3390 shell-pairs - PRISM was handed 33461223 working-precision words and 3390 shell-pairs - PRISM was handed 33461223 working-precision words and 3390 shell-pairs - PRISM was handed 33461223 working-precision words and 3390 shell-pairs - PRISM was handed 33461223 working-precision words and 3390 shell-pairs - PRISM was handed 33461223 working-precision words and 3390 shell-pairs - PRISM was handed 33461223 working-precision words and 3390 shell-pairs - PRISM was handed 33461223 working-precision words and 3390 shell-pairs - PRISM was handed 33461223 working-precision words and 3390 shell-pairs - PRISM was handed 33461223 working-precision words and 3390 shell-pairs - PRISM was handed 33461223 working-precision words and 3390 shell-pairs - PRISM was handed 33461223 working-precision words and 3390 shell-pairs - PRISM was handed 33461223 working-precision words and 3390 shell-pairs - PRISM was handed 33461223 working-precision words and 3390 shell-pairs - PRISM was handed 33461223 working-precision words and 3390 shell-pairs - PRISM was handed 33461223 working-precision words and 3390 shell-pairs - PRISM was handed 33461223 working-precision words and 3390 shell-pairs - PRISM was handed 33461223 working-precision words and 3390 shell-pairs - PRISM was handed 33461223 working-precision words and 3390 shell-pairs - IPart= 4 NShTot= 181 NBatch= 38 AvBLen= 4.8 - IPart= 13 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 0 NShTot= 207 NBatch= 61 AvBLen= 3.4 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 15 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 1 NShTot= 202 NBatch= 56 AvBLen= 3.6 - IPart= 7 NShTot= 171 NBatch= 30 AvBLen= 5.7 - IPart= 6 NShTot= 175 NBatch= 34 AvBLen= 5.1 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 14 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 5 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 2 NShTot= 194 NBatch= 49 AvBLen= 4.0 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475126 working-precision words and 3158 shell-pairs - PRISM was handed 33475126 working-precision words and 3158 shell-pairs - PRISM was handed 33475126 working-precision words and 3158 shell-pairs - PRISM was handed 33475126 working-precision words and 3158 shell-pairs - PRISM was handed 33475126 working-precision words and 3158 shell-pairs - PRISM was handed 33475126 working-precision words and 3158 shell-pairs - PRISM was handed 33475126 working-precision words and 3158 shell-pairs - PRISM was handed 33475126 working-precision words and 3158 shell-pairs - PRISM was handed 33475126 working-precision words and 3158 shell-pairs - PRISM was handed 33475126 working-precision words and 3158 shell-pairs - PRISM was handed 33475126 working-precision words and 3158 shell-pairs - PRISM was handed 33475126 working-precision words and 3158 shell-pairs - PRISM was handed 33475126 working-precision words and 3158 shell-pairs - PRISM was handed 33475126 working-precision words and 3158 shell-pairs - PRISM was handed 33475126 working-precision words and 3158 shell-pairs - PRISM was handed 33475126 working-precision words and 3158 shell-pairs - PRISM was handed 33475126 working-precision words and 3158 shell-pairs - PRISM was handed 33475126 working-precision words and 3158 shell-pairs - PRISM was handed 33475126 working-precision words and 3158 shell-pairs - PRISM was handed 33475126 working-precision words and 3158 shell-pairs - IPart= 3 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 4 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 0 NShTot= 2134 NBatch= 194 AvBLen= 11.0 - IPart= 8 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 15 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 1 NShTot= 2079 NBatch= 189 AvBLen= 11.0 - IPart= 16 NShTot= 1573 NBatch= 143 AvBLen= 11.0 - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 14 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 17 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.311956623774D-01 Y= 1.853029196378D-01 Z= 5.556411154410D-01 - I= 1 X= -6.269664056184D-01 Y= -3.333686760843D+00 Z= 9.042520242253D+00 - I= 2 X= -2.686280210781D+00 Y= 1.902351189021D+00 Z= -1.121142196993D+01 - I= 3 X= 2.540818175683D+00 Y= 2.559340020699D+00 Z= 3.248117701522D-01 - I= 4 X= 2.756946704434D+00 Y= -2.273169210049D+00 Z= -1.308453029766D-01 - I= 5 X= 2.645389715271D+00 Y= 1.594767397241D+00 Z= 2.799585620996D-01 - I= 6 X= -1.174821227006D+00 Y= 1.112398879621D+00 Z= 2.300683047159D+00 - I= 7 X= -1.002848414354D+00 Y= 1.532667418252D+00 Z= -2.192149849422D+00 - I= 8 X= 1.466543579991D+00 Y= -1.448582316504D+00 Z= 2.140258746588D+00 - I= 9 X= 1.759317612169D+00 Y= -1.016043803763D+00 Z= -2.190022360824D+00 - I= 10 X= -3.635514730978D+00 Y= 1.219580706674D+00 Z= 1.990531680360D+00 - I= 11 X= -2.042584798809D+00 Y= -1.849623520350D+00 Z= -3.543245654590D-01 - Leave Link 701 at Thu May 23 14:54:18 2019, MaxMem= 671088640 cpu: 4.2 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:54:18 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731643 working-precision words and 3279 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5377560 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471075 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471075 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471075 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471075 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471075 working-precision words and 3279 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471075 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471075 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471075 working-precision words and 3279 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471075 working-precision words and 3279 shell-pairs - PrismC was handed 33471075 working-precision words and 3279 shell-pairs - PrismC was handed 33471075 working-precision words and 3279 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471075 working-precision words and 3279 shell-pairs - PrismC was handed 33471075 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471075 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471075 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471075 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471075 working-precision words and 3279 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471075 working-precision words and 3279 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471075 working-precision words and 3279 shell-pairs - PrismC was handed 33471075 working-precision words and 3279 shell-pairs - IPart= 4 NShTot= 246344 NShNF= 246344 NShFF= 0 MinMC= 7 - NShCPU= 246344 NBCPU= 5348 AvBCPU= 46.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 258315 NShNF= 258315 NShFF= 0 MinMC= 7 - NShCPU= 258315 NBCPU= 5340 AvBCPU= 48.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 186895 NShNF= 186895 NShFF= 0 MinMC= 7 - NShCPU= 186895 NBCPU= 5043 AvBCPU= 37.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 189733 NShNF= 189733 NShFF= 0 MinMC= 7 - NShCPU= 189733 NBCPU= 4896 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 206162 NShNF= 206162 NShFF= 0 MinMC= 7 - NShCPU= 206162 NBCPU= 5227 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 203187 NShNF= 203187 NShFF= 0 MinMC= 7 - NShCPU= 203187 NBCPU= 5041 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 184184 NShNF= 184184 NShFF= 0 MinMC= 7 - NShCPU= 184184 NBCPU= 4882 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 223804 NShNF= 223804 NShFF= 0 MinMC= 7 - NShCPU= 223804 NBCPU= 4775 AvBCPU= 46.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 214547 NShNF= 214547 NShFF= 0 MinMC= 7 - NShCPU= 214547 NBCPU= 4722 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 193206 NShNF= 193206 NShFF= 0 MinMC= 7 - NShCPU= 193206 NBCPU= 4986 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 218558 NShNF= 218558 NShFF= 0 MinMC= 7 - NShCPU= 218558 NBCPU= 4798 AvBCPU= 45.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 212938 NShNF= 212938 NShFF= 0 MinMC= 7 - NShCPU= 212938 NBCPU= 5167 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 191368 NShNF= 191368 NShFF= 0 MinMC= 7 - NShCPU= 191368 NBCPU= 4955 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 206262 NShNF= 206262 NShFF= 0 MinMC= 7 - NShCPU= 206262 NBCPU= 4903 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 178874 NShNF= 178874 NShFF= 0 MinMC= 7 - NShCPU= 178874 NBCPU= 4646 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 231633 NShNF= 231633 NShFF= 0 MinMC= 7 - NShCPU= 231633 NBCPU= 5153 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 255782 NShNF= 255782 NShFF= 0 MinMC= 7 - NShCPU= 255782 NBCPU= 5363 AvBCPU= 47.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 279550 NShNF= 279550 NShFF= 0 MinMC= 7 - NShCPU= 279550 NBCPU= 6260 AvBCPU= 44.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 163981 NShNF= 163981 NShFF= 0 MinMC= 7 - NShCPU= 163981 NBCPU= 4582 AvBCPU= 35.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 263730 NShNF= 263730 NShFF= 0 MinMC= 7 - NShCPU= 263730 NBCPU= 5498 AvBCPU= 48.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5783553 LenVP= 33471076 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 8 9098 of 9868 points in 10 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 10493 of 11940 points in 12 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9507 of 10234 points in 9 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10240 of 11252 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10294 of 10936 points in 8 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10877 of 12060 points in 12 batches and 70 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10604 of 11336 points in 11 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 14654 of 16104 points in 15 batches and 81 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 11959 of 13388 points in 12 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 12289 of 14390 points in 15 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 11384 of 12692 points in 11 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 8619 of 9264 points in 9 batches and 57 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11933 of 12608 points in 11 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9533 of 10114 points in 9 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 12940 of 14378 points in 13 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 9963 of 10732 points in 10 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 12781 of 14094 points in 12 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 12912 of 14890 points in 15 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 12475 of 13478 points in 13 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 12392 of 13296 points in 12 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.311956623774D-01 Y= 1.853029196378D-01 Z= 5.556411154410D-01 - I= 1 X= 5.484411293777D-06 Y= 2.166332309210D-04 Z= 5.826980583912D-05 - I= 2 X= 9.100507382520D-05 Y= -1.379218759068D-05 Z= -8.401268807212D-05 - I= 3 X= 1.282032736993D-05 Y= -1.911915694208D-06 Z= -8.963643198800D-06 - I= 4 X= -1.835301033282D-05 Y= 3.350638814892D-05 Z= -6.345813896133D-05 - I= 5 X= 9.804384548673D-07 Y= -8.886304661004D-07 Z= -2.445459562023D-05 - I= 6 X= 1.680852965746D-05 Y= 6.230218721592D-06 Z= 3.399589687403D-05 - I= 7 X= -1.936334268304D-05 Y= -1.321448799119D-05 Z= 1.460031601930D-05 - I= 8 X= -2.761423511632D-05 Y= 1.544221002026D-05 Z= 2.837706090686D-05 - I= 9 X= 2.834648961492D-05 Y= -2.498938376649D-05 Z= 2.988357273992D-05 - I= 10 X= -4.507015772903D-05 Y= -1.648637345200D-04 Z= 4.826998452723D-05 - I= 11 X= -4.504452435494D-05 Y= -5.215170782757D-05 Z= -3.250757104439D-05 - Leave Link 703 at Thu May 23 14:54:23 2019, MaxMem= 671088640 cpu: 85.5 elap: 4.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.31195662D-01 1.85302920D-01 5.55641115D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000005484 0.000216633 0.000058270 - 2 8 0.000091005 -0.000013792 -0.000084013 - 3 6 0.000012820 -0.000001912 -0.000008964 - 4 6 -0.000018353 0.000033506 -0.000063458 - 5 1 0.000000980 -0.000000889 -0.000024455 - 6 1 0.000016809 0.000006230 0.000033996 - 7 1 -0.000019363 -0.000013214 0.000014600 - 8 1 -0.000027614 0.000015442 0.000028377 - 9 1 0.000028346 -0.000024989 0.000029884 - 10 1 -0.000045070 -0.000164864 0.000048270 - 11 1 -0.000045045 -0.000052152 -0.000032508 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000216633 RMS 0.000059272 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000065593 -0.000032875 0.000212067 - 2 8 0.000082099 -0.000062483 -0.000069899 - 3 6 0.000011631 -0.000006196 -0.000008642 - 4 6 -0.000009755 -0.000072986 0.000008020 - 5 1 0.000000217 -0.000021852 -0.000011056 - 6 1 0.000018540 0.000030103 0.000015072 - 7 1 -0.000021944 0.000016758 -0.000000603 - 8 1 -0.000021780 0.000017094 0.000032244 - 9 1 0.000021029 0.000039915 -0.000016900 - 10 1 -0.000087420 0.000105599 -0.000112907 - 11 1 -0.000058209 -0.000013077 -0.000047395 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000212067 RMS 0.000059272 - Final forces over variables, Energy=-2.30712223D+02: - 3.23108327D-06-9.76970950D-09 8.01298281D-05 9.19433313D-06 - 4.02296396D-06-7.17877574D-06-5.77024903D-06 1.82976380D-06 - 5.36657298D-07 3.91367555D-05-2.38706635D-05 7.01585008D-05 - -4.69611207D-05-8.38584344D-06 6.90121614D-06-1.08078798D-06 - -3.38977680D-06 6.16572190D-06 2.86192965D-09-2.95347865D-05 - -2.52002800D-05 1.03437694D-04 1.24077537D-05-3.34339005D-05 - -3.05985560D-05 1.03151475D-04-3.07323665D-05 7.51210748D-05 - 4.61003887D-05-2.16196625D-05-5.30831544D-07-1.40459969D-05 - -1.63549051D-05 4.73392587D-06-8.78123947D-06-2.01809113D-05 - 9.07919624D-07-1.26072457D-05 2.35728176D-05 2.96027987D-05 - 1.10178406D-05 - Leave Link 716 at Thu May 23 14:54:23 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000140018 RMS 0.000033354 - Search for a saddle point. - Step number 94 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 85 87 88 90 91 - 92 93 94 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00056 0.00041 0.00110 0.00214 0.00410 - Eigenvalues --- 0.01750 0.02744 0.03742 0.04522 0.04567 - Eigenvalues --- 0.04757 0.09059 0.11531 0.11919 0.13436 - Eigenvalues --- 0.14816 0.16185 0.17471 0.29854 0.33732 - Eigenvalues --- 0.33923 0.34302 0.34906 0.35159 0.36656 - Eigenvalues --- 0.48870 0.53071 - Eigenvectors required to have negative eigenvalues: - D1 D3 D2 D15 D14 - 1 -0.77440 -0.56041 0.20656 -0.09027 -0.08752 - D13 R3 A2 A3 D8 - 1 -0.08537 0.08321 -0.05918 0.05845 0.03203 - RFO step: Lambda0=1.565250604D-07 Lambda=-3.33794236D-06. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.01910023 RMS(Int)= 0.00055380 - Iteration 2 RMS(Cart)= 0.00037507 RMS(Int)= 0.00000393 - Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000393 - ITry= 1 IFail=0 DXMaxC= 4.97D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47305 -0.00008 0.00000 -0.00004 -0.00004 2.47302 - R2 1.83744 0.00001 0.00000 -0.00002 -0.00002 1.83742 - R3 5.04334 0.00003 0.00000 0.02219 0.02219 5.06553 - R4 2.87866 0.00001 0.00000 0.00002 0.00002 2.87868 - R5 2.05983 0.00000 0.00000 0.00002 0.00002 2.05984 - R6 2.05945 -0.00002 0.00000 -0.00006 -0.00006 2.05939 - R7 2.05890 0.00001 0.00000 0.00003 0.00003 2.05893 - R8 2.05976 -0.00000 0.00000 -0.00005 -0.00005 2.05971 - R9 2.05949 0.00000 0.00000 -0.00000 -0.00000 2.05949 - R10 2.05785 -0.00000 0.00000 0.00002 0.00002 2.05787 - A1 1.84567 -0.00014 0.00000 -0.00182 -0.00181 1.84386 - A2 1.34163 0.00009 0.00000 -0.00675 -0.00674 1.33489 - A3 3.09556 0.00005 0.00000 0.00852 0.00852 3.10408 - A4 1.94431 0.00000 0.00000 0.00000 0.00000 1.94432 - A5 1.93780 -0.00000 0.00000 0.00014 0.00014 1.93794 - A6 1.93636 0.00001 0.00000 -0.00005 -0.00005 1.93630 - A7 1.88171 0.00000 0.00000 0.00000 0.00000 1.88171 - A8 1.88473 -0.00001 0.00000 -0.00030 -0.00030 1.88443 - A9 1.87627 -0.00001 0.00000 0.00021 0.00021 1.87648 - A10 1.94184 0.00003 0.00000 0.00047 0.00047 1.94231 - A11 1.94027 -0.00002 0.00000 -0.00043 -0.00043 1.93984 - A12 1.93429 -0.00002 0.00000 -0.00018 -0.00018 1.93412 - A13 1.87888 0.00000 0.00000 0.00021 0.00021 1.87909 - A14 1.88530 0.00000 0.00000 0.00032 0.00032 1.88562 - A15 1.88075 0.00001 0.00000 -0.00038 -0.00038 1.88036 - A16 2.18521 0.00000 0.00000 0.00065 0.00065 2.18586 - D1 3.02121 -0.00001 0.00000 -0.01862 -0.01861 3.00260 - D2 1.71576 0.00003 0.00000 0.00146 0.00147 1.71724 - D3 -1.54479 0.00002 0.00000 -0.01719 -0.01721 -1.56200 - D4 1.06410 -0.00002 0.00000 -0.00544 -0.00544 1.05865 - D5 -1.02983 -0.00002 0.00000 -0.00573 -0.00573 -1.03556 - D6 -3.12106 -0.00001 0.00000 -0.00485 -0.00485 -3.12591 - D7 -1.03340 -0.00002 0.00000 -0.00554 -0.00554 -1.03894 - D8 -3.12732 -0.00003 0.00000 -0.00583 -0.00583 -3.13315 - D9 1.06463 -0.00001 0.00000 -0.00495 -0.00495 1.05968 - D10 -3.11874 -0.00002 0.00000 -0.00586 -0.00586 -3.12460 - D11 1.07052 -0.00002 0.00000 -0.00615 -0.00615 1.06438 - D12 -1.02071 -0.00001 0.00000 -0.00526 -0.00526 -1.02598 - D13 -0.36873 -0.00000 0.00000 0.03407 0.03407 -0.33466 - D14 1.76266 0.00002 0.00000 0.03476 0.03476 1.79742 - D15 -2.49523 0.00003 0.00000 0.03496 0.03496 -2.46026 - Item Value Threshold Converged? - Maximum Force 0.000140 0.000450 YES - RMS Force 0.000033 0.000300 YES - Maximum Displacement 0.049663 0.001800 NO - RMS Displacement 0.019089 0.001200 NO - Predicted change in Energy=-1.596218D-06 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:54:23 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.459971 -0.422393 -0.564192 - 2 8 0 1.376444 0.833217 -0.204929 - 3 6 0 -1.817195 0.076739 -0.373197 - 4 6 0 -1.563515 -0.410198 1.047747 - 5 1 0 -2.883249 0.109008 -0.598221 - 6 1 0 -1.342287 -0.579475 -1.102218 - 7 1 0 -1.412210 1.077496 -0.520041 - 8 1 0 -1.951443 -1.417952 1.195856 - 9 1 0 -2.044838 0.240066 1.777968 - 10 1 0 2.168749 -0.458366 -1.228835 - 11 1 0 -0.497046 -0.423713 1.267608 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308664 0.000000 - 3 C 3.320456 3.286320 0.000000 - 4 C 3.426363 3.429087 1.523333 0.000000 - 5 H 4.375741 4.338679 1.090023 2.172667 0.000000 - 6 H 2.857761 3.192541 1.089782 2.167936 1.761416 - 7 H 3.240530 2.817012 1.089537 2.166584 1.762963 - 8 H 3.965684 4.254972 2.171187 1.089951 2.533492 - 9 H 4.267112 3.998609 2.169333 1.089833 2.523169 - 10 H 0.972322 1.828747 4.111715 4.372063 5.122721 - 11 H 2.680561 2.694105 2.164599 1.088980 3.075561 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757660 0.000000 - 8 H 2.520964 3.076091 0.000000 - 9 H 3.075824 2.526332 1.759716 0.000000 - 10 H 3.515405 3.960369 4.876055 5.223311 0.000000 - 11 H 2.520867 2.507358 1.763216 1.759752 3.652382 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 9.51D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.651072 -0.108696 0.578006 - 2 8 0 -1.600853 0.014090 -0.723917 - 3 6 0 1.501734 0.783003 0.039382 - 4 6 0 1.667868 -0.730646 -0.003178 - 5 1 0 2.466627 1.287862 0.086794 - 6 1 0 0.922409 1.088604 0.910368 - 7 1 0 0.977511 1.142267 -0.845609 - 8 1 0 2.176685 -1.098071 0.887943 - 9 1 0 2.254248 -1.037583 -0.869022 - 10 1 0 -2.499134 0.284266 0.845928 - 11 1 0 0.699438 -1.224641 -0.066337 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7706482 2.7104083 2.6460068 - Leave Link 202 at Thu May 23 14:54:23 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.1626925917 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:54:23 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.17D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:54:23 2019, MaxMem= 671088640 cpu: 6.7 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:54:23 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999323 0.036779 -0.000636 -0.000372 Ang= 4.22 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652934622796 - Leave Link 401 at Thu May 23 14:54:24 2019, MaxMem= 671088640 cpu: 12.8 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.711602334638 - DIIS: error= 1.36D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711602334638 IErMin= 1 ErrMin= 1.36D-03 - ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-03 BMatP= 1.50D-03 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=7.60D-05 MaxDP=2.82D-03 OVMax= 9.18D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -230.712180519658 Delta-E= -0.000578185021 Rises=F Damp=F - DIIS: error= 4.33D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712180519658 IErMin= 2 ErrMin= 4.33D-04 - ErrMax= 4.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-05 BMatP= 1.50D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03 - Coeff-Com: -0.176D+00 0.118D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.176D+00 0.118D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.59D-05 MaxDP=9.68D-04 DE=-5.78D-04 OVMax= 4.08D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712225148326 Delta-E= -0.000044628667 Rises=F Damp=F - DIIS: error= 1.18D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712225148326 IErMin= 3 ErrMin= 1.18D-04 - ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-06 BMatP= 6.59D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 - Coeff-Com: -0.385D-01 0.145D+00 0.893D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.384D-01 0.145D+00 0.893D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.31D-06 MaxDP=2.14D-04 DE=-4.46D-05 OVMax= 1.37D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -230.712219460956 Delta-E= 0.000005687370 Rises=F Damp=F - DIIS: error= 1.41D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712219460956 IErMin= 1 ErrMin= 1.41D-04 - ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 1.02D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.31D-06 MaxDP=2.14D-04 DE= 5.69D-06 OVMax= 1.25D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.712218291380 Delta-E= 0.000001169576 Rises=F Damp=F - DIIS: error= 2.10D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.712219460956 IErMin= 1 ErrMin= 1.41D-04 - ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-05 BMatP= 1.02D-05 - IDIUse=3 WtCom= 4.08D-01 WtEn= 5.92D-01 - Coeff-Com: 0.602D+00 0.398D+00 - Coeff-En: 0.610D+00 0.390D+00 - Coeff: 0.607D+00 0.393D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.38D-06 MaxDP=1.85D-04 DE= 1.17D-06 OVMax= 7.18D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712221833913 Delta-E= -0.000003542533 Rises=F Damp=F - DIIS: error= 2.51D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712221833913 IErMin= 3 ErrMin= 2.51D-05 - ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 1.02D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.159D+00-0.678D-01 0.123D+01 - Coeff: -0.159D+00-0.678D-01 0.123D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.69D-06 MaxDP=4.97D-05 DE=-3.54D-06 OVMax= 3.81D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712222001520 Delta-E= -0.000000167607 Rises=F Damp=F - DIIS: error= 1.08D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712222001520 IErMin= 4 ErrMin= 1.08D-05 - ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 1.53D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.534D-01-0.392D-01-0.365D-01 0.113D+01 - Coeff: -0.534D-01-0.392D-01-0.365D-01 0.113D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.80D-07 MaxDP=2.82D-05 DE=-1.68D-07 OVMax= 1.99D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712222044854 Delta-E= -0.000000043334 Rises=F Damp=F - DIIS: error= 5.26D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712222044854 IErMin= 5 ErrMin= 5.26D-06 - ErrMax= 5.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 3.39D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.204D-01 0.113D-02-0.348D+00 0.468D+00 0.859D+00 - Coeff: 0.204D-01 0.113D-02-0.348D+00 0.468D+00 0.859D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.77D-07 MaxDP=2.25D-05 DE=-4.33D-08 OVMax= 1.66D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712222062392 Delta-E= -0.000000017538 Rises=F Damp=F - DIIS: error= 4.80D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712222062392 IErMin= 6 ErrMin= 4.80D-06 - ErrMax= 4.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-09 BMatP= 1.40D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.907D-04 0.338D-02 0.917D-01-0.248D+00-0.191D+00 0.134D+01 - Coeff: 0.907D-04 0.338D-02 0.917D-01-0.248D+00-0.191D+00 0.134D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.81D-07 MaxDP=2.40D-05 DE=-1.75D-08 OVMax= 1.66D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712222072957 Delta-E= -0.000000010565 Rises=F Damp=F - DIIS: error= 4.12D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712222072957 IErMin= 7 ErrMin= 4.12D-06 - ErrMax= 4.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 3.30D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.115D-01-0.585D-03 0.204D+00-0.262D+00-0.485D+00-0.117D+00 - Coeff-Com: 0.167D+01 - Coeff: -0.115D-01-0.585D-03 0.204D+00-0.262D+00-0.485D+00-0.117D+00 - Coeff: 0.167D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.01D-07 MaxDP=3.60D-05 DE=-1.06D-08 OVMax= 2.46D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712222084788 Delta-E= -0.000000011831 Rises=F Damp=F - DIIS: error= 2.95D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712222084788 IErMin= 8 ErrMin= 2.95D-06 - ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 2.23D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.156D-03-0.312D-02-0.953D-01 0.236D+00 0.207D+00-0.113D+01 - Coeff-Com: -0.438D+00 0.222D+01 - Coeff: 0.156D-03-0.312D-02-0.953D-01 0.236D+00 0.207D+00-0.113D+01 - Coeff: -0.438D+00 0.222D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.10D-06 MaxDP=5.67D-05 DE=-1.18D-08 OVMax= 3.88D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712222094488 Delta-E= -0.000000009700 Rises=F Damp=F - DIIS: error= 8.62D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712222094488 IErMin= 9 ErrMin= 8.62D-07 - ErrMax= 8.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 1.07D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.367D-02-0.683D-03-0.934D-01 0.155D+00 0.213D+00-0.352D+00 - Coeff-Com: -0.632D+00 0.777D+00 0.930D+00 - Coeff: 0.367D-02-0.683D-03-0.934D-01 0.155D+00 0.213D+00-0.352D+00 - Coeff: -0.632D+00 0.777D+00 0.930D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.50D-07 MaxDP=1.83D-05 DE=-9.70D-09 OVMax= 1.23D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712222095275 Delta-E= -0.000000000787 Rises=F Damp=F - DIIS: error= 1.51D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712222095275 IErMin=10 ErrMin= 1.51D-07 - ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 1.80D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.535D-04 0.411D-03 0.995D-02-0.259D-01-0.182D-01 0.138D+00 - Coeff-Com: 0.406D-01-0.289D+00 0.658D-01 0.108D+01 - Coeff: -0.535D-04 0.411D-03 0.995D-02-0.259D-01-0.182D-01 0.138D+00 - Coeff: 0.406D-01-0.289D+00 0.658D-01 0.108D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.50D-08 MaxDP=2.87D-06 DE=-7.87D-10 OVMax= 1.87D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712222095296 Delta-E= -0.000000000021 Rises=F Damp=F - DIIS: error= 4.11D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712222095296 IErMin=11 ErrMin= 4.11D-08 - ErrMax= 4.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-13 BMatP= 1.32D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.249D-03 0.118D-03 0.689D-02-0.116D-01-0.157D-01 0.277D-01 - Coeff-Com: 0.507D-01-0.674D-01-0.739D-01 0.528D-01 0.103D+01 - Coeff: -0.249D-03 0.118D-03 0.689D-02-0.116D-01-0.157D-01 0.277D-01 - Coeff: 0.507D-01-0.674D-01-0.739D-01 0.528D-01 0.103D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.12D-09 MaxDP=3.73D-07 DE=-2.15D-11 OVMax= 1.99D-06 - - SCF Done: E(UM062X) = -230.712222095 A.U. after 14 cycles - NFock= 14 Conv=0.71D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294975226278D+02 PE=-7.854641565278D+02 EE= 2.030917192131D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:55:03 2019, MaxMem= 671088640 cpu: 562.2 elap: 38.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 7.12D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709384 working-precision words and 3276 shell-pairs - IPart= 0 NShTot= 3276 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461257 working-precision words and 3390 shell-pairs - PRISM was handed 33461257 working-precision words and 3390 shell-pairs - PRISM was handed 33461257 working-precision words and 3390 shell-pairs - PRISM was handed 33461257 working-precision words and 3390 shell-pairs - PRISM was handed 33461257 working-precision words and 3390 shell-pairs - PRISM was handed 33461257 working-precision words and 3390 shell-pairs - PRISM was handed 33461257 working-precision words and 3390 shell-pairs - PRISM was handed 33461257 working-precision words and 3390 shell-pairs - PRISM was handed 33461257 working-precision words and 3390 shell-pairs - PRISM was handed 33461257 working-precision words and 3390 shell-pairs - PRISM was handed 33461257 working-precision words and 3390 shell-pairs - PRISM was handed 33461257 working-precision words and 3390 shell-pairs - PRISM was handed 33461257 working-precision words and 3390 shell-pairs - PRISM was handed 33461257 working-precision words and 3390 shell-pairs - PRISM was handed 33461257 working-precision words and 3390 shell-pairs - PRISM was handed 33461257 working-precision words and 3390 shell-pairs - PRISM was handed 33461257 working-precision words and 3390 shell-pairs - PRISM was handed 33461257 working-precision words and 3390 shell-pairs - PRISM was handed 33461257 working-precision words and 3390 shell-pairs - PRISM was handed 33461257 working-precision words and 3390 shell-pairs - IPart= 0 NShTot= 206 NBatch= 60 AvBLen= 3.4 - IPart= 1 NShTot= 203 NBatch= 57 AvBLen= 3.6 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 6 NShTot= 175 NBatch= 34 AvBLen= 5.1 - IPart= 5 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 7 NShTot= 171 NBatch= 30 AvBLen= 5.7 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 12 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 10 NShTot= 163 NBatch= 25 AvBLen= 6.5 - IPart= 4 NShTot= 181 NBatch= 37 AvBLen= 4.9 - IPart= 13 NShTot= 158 NBatch= 25 AvBLen= 6.3 - IPart= 17 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 11 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 8 NShTot= 168 NBatch= 28 AvBLen= 6.0 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475144 working-precision words and 3157 shell-pairs - PRISM was handed 33475144 working-precision words and 3157 shell-pairs - PRISM was handed 33475144 working-precision words and 3157 shell-pairs - PRISM was handed 33475144 working-precision words and 3157 shell-pairs - PRISM was handed 33475144 working-precision words and 3157 shell-pairs - PRISM was handed 33475144 working-precision words and 3157 shell-pairs - PRISM was handed 33475144 working-precision words and 3157 shell-pairs - PRISM was handed 33475144 working-precision words and 3157 shell-pairs - PRISM was handed 33475144 working-precision words and 3157 shell-pairs - PRISM was handed 33475144 working-precision words and 3157 shell-pairs - PRISM was handed 33475144 working-precision words and 3157 shell-pairs - PRISM was handed 33475144 working-precision words and 3157 shell-pairs - PRISM was handed 33475144 working-precision words and 3157 shell-pairs - PRISM was handed 33475144 working-precision words and 3157 shell-pairs - PRISM was handed 33475144 working-precision words and 3157 shell-pairs - PRISM was handed 33475144 working-precision words and 3157 shell-pairs - PRISM was handed 33475144 working-precision words and 3157 shell-pairs - PRISM was handed 33475144 working-precision words and 3157 shell-pairs - PRISM was handed 33475144 working-precision words and 3157 shell-pairs - PRISM was handed 33475144 working-precision words and 3157 shell-pairs - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 1 NShTot= 2079 NBatch= 189 AvBLen= 11.0 - IPart= 0 NShTot= 2134 NBatch= 194 AvBLen= 11.0 - IPart= 8 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 18 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 14 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 9 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 4 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.309374775853D-01 Y= 2.390258660015D-01 Z= 5.347783888826D-01 - I= 1 X= -6.029701711159D-01 Y= -2.430990594446D+00 Z= 9.328696798289D+00 - I= 2 X= -2.688428513767D+00 Y= 7.905882747355D-01 Z= -1.134162645456D+01 - I= 3 X= 2.523560075350D+00 Y= 2.579124413338D+00 Z= 1.600179848869D-01 - I= 4 X= 2.753850387213D+00 Y= -2.274295023480D+00 Z= 1.543087132304D-02 - I= 5 X= 2.645325251320D+00 Y= 1.616899538490D+00 Z= 1.387777760752D-01 - I= 6 X= -1.149603677553D+00 Y= 1.247853610647D+00 Z= 2.246921917875D+00 - I= 7 X= -1.037087068221D+00 Y= 1.388397223959D+00 Z= -2.265619996756D+00 - I= 8 X= 1.518124554862D+00 Y= -1.304422411991D+00 Z= 2.196382116525D+00 - I= 9 X= 1.715297241861D+00 Y= -1.147939656131D+00 Z= -2.156733993609D+00 - I= 10 X= -3.636497681787D+00 Y= 1.409255080900D+00 Z= 1.852971389214D+00 - I= 11 X= -2.041570398163D+00 Y= -1.874470456022D+00 Z= -1.752184092680D-01 - Leave Link 701 at Thu May 23 14:55:03 2019, MaxMem= 671088640 cpu: 5.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:55:03 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731767 working-precision words and 3277 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5371003 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471134 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471134 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471134 working-precision words and 3277 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471134 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471134 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471134 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471134 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471134 working-precision words and 3277 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471134 working-precision words and 3277 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471134 working-precision words and 3277 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471134 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471134 working-precision words and 3277 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471134 working-precision words and 3277 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471134 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471134 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471134 working-precision words and 3277 shell-pairs - PrismC was handed 33471134 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471134 working-precision words and 3277 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471134 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471134 working-precision words and 3277 shell-pairs - IPart= 17 NShTot= 188948 NShNF= 188948 NShFF= 0 MinMC= 7 - NShCPU= 188948 NBCPU= 4419 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 320883 NShNF= 320883 NShFF= 0 MinMC= 7 - NShCPU= 320883 NBCPU= 7339 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 194916 NShNF= 194916 NShFF= 0 MinMC= 7 - NShCPU= 194916 NBCPU= 5089 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 215736 NShNF= 215736 NShFF= 0 MinMC= 7 - NShCPU= 215736 NBCPU= 5004 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 171840 NShNF= 171840 NShFF= 0 MinMC= 7 - NShCPU= 171840 NBCPU= 4268 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 242130 NShNF= 242130 NShFF= 0 MinMC= 7 - NShCPU= 242130 NBCPU= 5497 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 206888 NShNF= 206888 NShFF= 0 MinMC= 7 - NShCPU= 206888 NBCPU= 4974 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 190493 NShNF= 190493 NShFF= 0 MinMC= 7 - NShCPU= 190493 NBCPU= 4942 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 217655 NShNF= 217655 NShFF= 0 MinMC= 7 - NShCPU= 217655 NBCPU= 5189 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 251873 NShNF= 251873 NShFF= 0 MinMC= 7 - NShCPU= 251873 NBCPU= 5255 AvBCPU= 47.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 197439 NShNF= 197439 NShFF= 0 MinMC= 7 - NShCPU= 197439 NBCPU= 4480 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 235457 NShNF= 235457 NShFF= 0 MinMC= 7 - NShCPU= 235457 NBCPU= 5239 AvBCPU= 44.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 186043 NShNF= 186043 NShFF= 0 MinMC= 7 - NShCPU= 186043 NBCPU= 4440 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 225271 NShNF= 225271 NShFF= 0 MinMC= 7 - NShCPU= 225271 NBCPU= 5115 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 170912 NShNF= 170912 NShFF= 0 MinMC= 7 - NShCPU= 170912 NBCPU= 4561 AvBCPU= 37.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 193891 NShNF= 193891 NShFF= 0 MinMC= 7 - NShCPU= 193891 NBCPU= 4471 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 244584 NShNF= 244584 NShFF= 0 MinMC= 7 - NShCPU= 244584 NBCPU= 5326 AvBCPU= 45.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 253867 NShNF= 253867 NShFF= 0 MinMC= 7 - NShCPU= 253867 NBCPU= 5571 AvBCPU= 45.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 218882 NShNF= 218882 NShFF= 0 MinMC= 7 - NShCPU= 218882 NBCPU= 5499 AvBCPU= 39.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 174675 NShNF= 174675 NShFF= 0 MinMC= 7 - NShCPU= 174675 NBCPU= 4676 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5777409 LenVP= 33471135 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 9 12076 of 14230 points in 15 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11590 of 12972 points in 12 batches and 87 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 8868 of 9552 points in 9 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11071 of 12818 points in 13 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10994 of 11470 points in 9 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 13355 of 14946 points in 13 batches and 35 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10534 of 11512 points in 10 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 7920 of 8274 points in 8 batches and 33 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 13295 of 14146 points in 11 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11999 of 13190 points in 13 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10186 of 10752 points in 8 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 9195 of 10086 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 11209 of 12418 points in 12 batches and 94 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 11610 of 12930 points in 14 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10430 of 11266 points in 12 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 12022 of 13414 points in 14 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9996 of 10458 points in 8 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 12426 of 13914 points in 13 batches and 64 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 12540 of 13268 points in 11 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 13673 of 15438 points in 14 batches and 89 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.309374775853D-01 Y= 2.390258660015D-01 Z= 5.347783888826D-01 - I= 1 X= 1.625832388412D-04 Y= 1.273300026616D-04 Z= 1.077422945830D-04 - I= 2 X= -1.182305980589D-04 Y= 9.008646135733D-06 Z= 5.479422244292D-05 - I= 3 X= -6.250340018088D-05 Y= -3.555505357644D-05 Z= -3.480209756074D-05 - I= 4 X= 2.705905553047D-05 Y= 1.543255795289D-05 Z= 1.042225875237D-05 - I= 5 X= -1.595219057737D-06 Y= 7.195360092194D-06 Z= -1.690007045488D-05 - I= 6 X= 7.885813910913D-05 Y= 2.498477198998D-05 Z= 1.242385458955D-05 - I= 7 X= 5.199261151412D-05 Y= 2.373519434484D-05 Z= 2.561281421709D-05 - I= 8 X= -1.745684226839D-05 Y= -1.434284500079D-05 Z= 5.085022585671D-06 - I= 9 X= 6.674666224393D-06 Y= 5.537769628194D-06 Z= 3.856757305076D-06 - I= 10 X= -1.059162991255D-04 Y= -1.122579426986D-04 Z= -1.446108657628D-04 - I= 11 X= -2.146535255410D-05 Y= -5.106846156200D-05 Z= -2.362419065438D-05 - Leave Link 703 at Thu May 23 14:55:08 2019, MaxMem= 671088640 cpu: 93.6 elap: 4.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.30937478D-01 2.39025866D-01 5.34778389D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000162583 0.000127330 0.000107742 - 2 8 -0.000118231 0.000009009 0.000054794 - 3 6 -0.000062503 -0.000035555 -0.000034802 - 4 6 0.000027059 0.000015433 0.000010422 - 5 1 -0.000001595 0.000007195 -0.000016900 - 6 1 0.000078858 0.000024985 0.000012424 - 7 1 0.000051993 0.000023735 0.000025613 - 8 1 -0.000017457 -0.000014343 0.000005085 - 9 1 0.000006675 0.000005538 0.000003857 - 10 1 -0.000105916 -0.000112258 -0.000144611 - 11 1 -0.000021465 -0.000051068 -0.000023624 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000162583 RMS 0.000064906 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000191047 0.000073709 0.000111007 - 2 8 -0.000111341 0.000036791 0.000057546 - 3 6 -0.000069795 -0.000026659 -0.000028285 - 4 6 0.000030233 0.000007179 0.000010651 - 5 1 0.000000453 -0.000018407 0.000000956 - 6 1 0.000082668 0.000010859 0.000006729 - 7 1 0.000056466 0.000021022 0.000017095 - 8 1 -0.000020718 0.000007906 -0.000006677 - 9 1 0.000007929 0.000002391 0.000004638 - 10 1 -0.000132371 -0.000107816 -0.000124844 - 11 1 -0.000034571 -0.000006975 -0.000048817 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000191047 RMS 0.000064906 - Final forces over variables, Energy=-2.30712222D+02: - -8.34001999D-05 7.96806621D-06 2.52780593D-05 8.02180714D-06 - 1.69735941D-06-2.06326173D-05 8.16972266D-06-3.70104548D-06 - 1.61794923D-06-2.75318022D-06-1.40018445D-04 8.66884894D-05 - 5.36785371D-05 2.25292344D-06-3.39281140D-07 6.62866490D-06 - 1.49745221D-06-5.17519866D-06-5.39000128D-06 2.87627839D-05 - -2.03024560D-05-2.19004570D-05 5.40502106D-08 1.17849920D-06 - 1.29233164D-05 6.90309805D-07-5.22720455D-06 2.58289351D-05 - 1.83610645D-05-1.64037644D-05-2.21314874D-05-1.04490392D-05 - -1.95870402D-05-2.53147632D-05-1.36323150D-05-1.69517479D-05 - -2.26794708D-05-1.09970227D-05-7.92740062D-07 2.19445442D-05 - 2.93166183D-05 - Leave Link 716 at Thu May 23 14:55:08 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000326834 RMS 0.000078565 - Search for a saddle point. - Step number 95 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 85 87 88 90 91 - 92 93 94 95 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00040 -0.00005 0.00115 0.00166 0.00409 - Eigenvalues --- 0.01689 0.02852 0.03744 0.04523 0.04571 - Eigenvalues --- 0.04785 0.09060 0.11532 0.11920 0.13484 - Eigenvalues --- 0.15013 0.16185 0.17492 0.29855 0.33733 - Eigenvalues --- 0.33923 0.34302 0.34907 0.35160 0.36659 - Eigenvalues --- 0.48891 0.53100 - Eigenvectors required to have negative eigenvalues: - D1 D3 D13 D15 D14 - 1 -0.61712 -0.34220 -0.32470 -0.32425 -0.32418 - D2 R3 D8 D9 D7 - 1 0.26819 -0.26807 0.06866 0.06805 0.06712 - Eigenvalue 2 is -5.38D-05 should be greater than 0.000000 Eigenvector: - D3 D1 D15 D14 D13 - 1 -0.58819 -0.43577 0.32642 0.32586 0.32320 - R3 D2 D8 D7 D9 - 1 0.19574 -0.15564 -0.09838 -0.09701 -0.09469 - RFO step: Lambda0=3.186700125D-06 Lambda=-6.51901994D-05. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.566 - Iteration 1 RMS(Cart)= 0.01793072 RMS(Int)= 0.19183892 - Iteration 2 RMS(Cart)= 0.01512938 RMS(Int)= 0.18112164 - Iteration 3 RMS(Cart)= 0.01375191 RMS(Int)= 0.17119182 - Iteration 4 RMS(Cart)= 0.01398809 RMS(Int)= 0.16103875 - Iteration 5 RMS(Cart)= 0.01472176 RMS(Int)= 0.15036394 - Iteration 6 RMS(Cart)= 0.01606155 RMS(Int)= 0.13880882 - Iteration 7 RMS(Cart)= 0.01824913 RMS(Int)= 0.12588634 - Iteration 8 RMS(Cart)= 0.02158896 RMS(Int)= 0.11098214 - Iteration 9 RMS(Cart)= 0.02002004 RMS(Int)= 0.09542651 - Iteration 10 RMS(Cart)= 0.01634106 RMS(Int)= 0.07973559 - Iteration 11 RMS(Cart)= 0.01315612 RMS(Int)= 0.06343962 - Iteration 12 RMS(Cart)= 0.01044113 RMS(Int)= 0.04602018 - Iteration 13 RMS(Cart)= 0.00389453 RMS(Int)= 0.03804139 - Iteration 14 RMS(Cart)= 0.00182466 RMS(Int)= 0.03444763 - Iteration 15 RMS(Cart)= 0.00148119 RMS(Int)= 0.03157866 - Iteration 16 RMS(Cart)= 0.00122321 RMS(Int)= 0.02923971 - Iteration 17 RMS(Cart)= 0.00103055 RMS(Int)= 0.02728929 - Iteration 18 RMS(Cart)= 0.00088217 RMS(Int)= 0.02563368 - Iteration 19 RMS(Cart)= 0.00076178 RMS(Int)= 0.02421393 - Iteration 20 RMS(Cart)= 0.00066918 RMS(Int)= 0.02297414 - Iteration 21 RMS(Cart)= 0.00059331 RMS(Int)= 0.02188046 - Iteration 22 RMS(Cart)= 0.00053038 RMS(Int)= 0.02090706 - Iteration 23 RMS(Cart)= 0.00047750 RMS(Int)= 0.02003407 - Iteration 24 RMS(Cart)= 0.00043259 RMS(Int)= 0.01924587 - Iteration 25 RMS(Cart)= 0.00039409 RMS(Int)= 0.01852998 - Iteration 26 RMS(Cart)= 0.00036080 RMS(Int)= 0.01787633 - Iteration 27 RMS(Cart)= 0.00033182 RMS(Int)= 0.01727664 - Iteration 28 RMS(Cart)= 0.00030642 RMS(Int)= 0.01672407 - Iteration 29 RMS(Cart)= 0.00028403 RMS(Int)= 0.01621290 - Iteration 30 RMS(Cart)= 0.00026419 RMS(Int)= 0.01573831 - Iteration 31 RMS(Cart)= 0.00024651 RMS(Int)= 0.01529622 - Iteration 32 RMS(Cart)= 0.00023069 RMS(Int)= 0.01488314 - Iteration 33 RMS(Cart)= 0.00021647 RMS(Int)= 0.01449608 - Iteration 34 RMS(Cart)= 0.00020363 RMS(Int)= 0.01413247 - Iteration 35 RMS(Cart)= 0.00019200 RMS(Int)= 0.01379005 - Iteration 36 RMS(Cart)= 0.00018141 RMS(Int)= 0.01346688 - Iteration 37 RMS(Cart)= 0.00017176 RMS(Int)= 0.01316124 - Iteration 38 RMS(Cart)= 0.00016292 RMS(Int)= 0.01287162 - Iteration 39 RMS(Cart)= 0.00015481 RMS(Int)= 0.01259670 - Iteration 40 RMS(Cart)= 0.00014734 RMS(Int)= 0.01233527 - Iteration 41 RMS(Cart)= 0.00014044 RMS(Int)= 0.01208630 - Iteration 42 RMS(Cart)= 0.00013406 RMS(Int)= 0.01184882 - Iteration 43 RMS(Cart)= 0.00012814 RMS(Int)= 0.01162201 - Iteration 44 RMS(Cart)= 0.00012264 RMS(Int)= 0.01140509 - Iteration 45 RMS(Cart)= 0.00011752 RMS(Int)= 0.01119737 - Iteration 46 RMS(Cart)= 0.00011274 RMS(Int)= 0.01099824 - Iteration 47 RMS(Cart)= 0.00010827 RMS(Int)= 0.01080713 - Iteration 48 RMS(Cart)= 0.00010408 RMS(Int)= 0.01062351 - Iteration 49 RMS(Cart)= 0.00010015 RMS(Int)= 0.01044693 - Iteration 50 RMS(Cart)= 0.00009646 RMS(Int)= 0.01027696 - Iteration 51 RMS(Cart)= 0.00009299 RMS(Int)= 0.01011319 - Iteration 52 RMS(Cart)= 0.00008971 RMS(Int)= 0.00995527 - Iteration 53 RMS(Cart)= 0.00008662 RMS(Int)= 0.00980287 - Iteration 54 RMS(Cart)= 0.00008370 RMS(Int)= 0.00965567 - Iteration 55 RMS(Cart)= 0.00008094 RMS(Int)= 0.00951340 - Iteration 56 RMS(Cart)= 0.00007832 RMS(Int)= 0.00937579 - Iteration 57 RMS(Cart)= 0.00007584 RMS(Int)= 0.00924261 - Iteration 58 RMS(Cart)= 0.00007348 RMS(Int)= 0.00911361 - Iteration 59 RMS(Cart)= 0.00007124 RMS(Int)= 0.00898860 - Iteration 60 RMS(Cart)= 0.00006911 RMS(Int)= 0.00886738 - Iteration 61 RMS(Cart)= 0.00006708 RMS(Int)= 0.00874977 - Iteration 62 RMS(Cart)= 0.00006515 RMS(Int)= 0.00863559 - Iteration 63 RMS(Cart)= 0.00006330 RMS(Int)= 0.00852469 - Iteration 64 RMS(Cart)= 0.00006154 RMS(Int)= 0.00841692 - Iteration 65 RMS(Cart)= 0.00005985 RMS(Int)= 0.00831214 - Iteration 66 RMS(Cart)= 0.00005824 RMS(Int)= 0.00821021 - Iteration 67 RMS(Cart)= 0.00005669 RMS(Int)= 0.00811102 - Iteration 68 RMS(Cart)= 0.00005522 RMS(Int)= 0.00801445 - Iteration 69 RMS(Cart)= 0.00005380 RMS(Int)= 0.00792039 - Iteration 70 RMS(Cart)= 0.00005244 RMS(Int)= 0.00782873 - Iteration 71 RMS(Cart)= 0.00005113 RMS(Int)= 0.00773938 - Iteration 72 RMS(Cart)= 0.00004988 RMS(Int)= 0.00765225 - Iteration 73 RMS(Cart)= 0.00004867 RMS(Int)= 0.00756725 - Iteration 74 RMS(Cart)= 0.00004751 RMS(Int)= 0.00748430 - Iteration 75 RMS(Cart)= 0.00004640 RMS(Int)= 0.00740333 - Iteration 76 RMS(Cart)= 0.00004532 RMS(Int)= 0.00732425 - Iteration 77 RMS(Cart)= 0.00004429 RMS(Int)= 0.00724699 - Iteration 78 RMS(Cart)= 0.00004329 RMS(Int)= 0.00717150 - Iteration 79 RMS(Cart)= 0.00004233 RMS(Int)= 0.00709771 - Iteration 80 RMS(Cart)= 0.00004140 RMS(Int)= 0.00702556 - Iteration 81 RMS(Cart)= 0.00004050 RMS(Int)= 0.00695499 - Iteration 82 RMS(Cart)= 0.00003963 RMS(Int)= 0.00688594 - Iteration 83 RMS(Cart)= 0.00003880 RMS(Int)= 0.00681837 - Iteration 84 RMS(Cart)= 0.00003799 RMS(Int)= 0.00675223 - Iteration 85 RMS(Cart)= 0.00003720 RMS(Int)= 0.00668747 - Iteration 86 RMS(Cart)= 0.00003644 RMS(Int)= 0.00662404 - Iteration 87 RMS(Cart)= 0.00003571 RMS(Int)= 0.00656190 - Iteration 88 RMS(Cart)= 0.00003500 RMS(Int)= 0.00650102 - Iteration 89 RMS(Cart)= 0.00003431 RMS(Int)= 0.00644134 - Iteration 90 RMS(Cart)= 0.00003364 RMS(Int)= 0.00638284 - Iteration 91 RMS(Cart)= 0.00003300 RMS(Int)= 0.00632548 - Iteration 92 RMS(Cart)= 0.00003237 RMS(Int)= 0.00626922 - Iteration 93 RMS(Cart)= 0.00003176 RMS(Int)= 0.00621403 - Iteration 94 RMS(Cart)= 0.00003117 RMS(Int)= 0.00615987 - Iteration 95 RMS(Cart)= 0.00003059 RMS(Int)= 0.00610674 - Iteration 96 RMS(Cart)= 0.00003003 RMS(Int)= 0.00605459 - Iteration 97 RMS(Cart)= 0.00002949 RMS(Int)= 0.00600339 - Iteration 98 RMS(Cart)= 0.00002897 RMS(Int)= 0.00595311 - Iteration 99 RMS(Cart)= 0.00002846 RMS(Int)= 0.00590372 - Iteration100 RMS(Cart)= 0.00002796 RMS(Int)= 0.00585521 - New curvilinear step not converged. - ITry= 1 IFail=1 DXMaxC= 4.91D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.06240966 RMS(Int)= 0.13891311 - Iteration 2 RMS(Cart)= 0.06591927 RMS(Int)= 0.08735925 - Iteration 3 RMS(Cart)= 0.05221256 RMS(Int)= 0.03728894 - Iteration 4 RMS(Cart)= 0.01346418 RMS(Int)= 0.00756130 - Iteration 5 RMS(Cart)= 0.00688143 RMS(Int)= 0.00081833 - Iteration 6 RMS(Cart)= 0.00091961 RMS(Int)= 0.00046761 - Iteration 7 RMS(Cart)= 0.00000571 RMS(Int)= 0.00046754 - Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046754 - ITry= 2 IFail=0 DXMaxC= 4.51D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47302 0.00006 0.00000 -0.00029 -0.00026 2.47276 - R2 1.83742 -0.00001 0.00000 -0.00013 -0.00012 1.83730 - R3 5.06553 -0.00006 0.00000 0.24593 0.22133 5.28686 - R4 2.87868 -0.00002 0.00000 0.00028 0.00025 2.87894 - R5 2.05984 -0.00000 0.00000 -0.00034 -0.00030 2.05954 - R6 2.05939 0.00002 0.00000 -0.00018 -0.00016 2.05923 - R7 2.05893 0.00004 0.00000 0.00089 0.00080 2.05973 - R8 2.05971 -0.00000 0.00000 -0.00027 -0.00024 2.05946 - R9 2.05949 0.00000 0.00000 0.00002 0.00001 2.05950 - R10 2.05787 -0.00009 0.00000 0.00041 0.00037 2.05825 - A1 1.84386 0.00016 0.00000 -0.00271 -0.00163 1.84222 - A2 1.33489 -0.00011 0.00000 -0.03701 -0.03250 1.30238 - A3 3.10408 -0.00005 0.00000 0.03699 0.03365 3.13773 - A4 1.94432 0.00002 0.00000 0.00076 0.00069 1.94500 - A5 1.93794 -0.00004 0.00000 -0.00257 -0.00233 1.93561 - A6 1.93630 -0.00005 0.00000 -0.00535 -0.00483 1.93148 - A7 1.88171 0.00003 0.00000 0.00700 0.00630 1.88801 - A8 1.88443 0.00004 0.00000 0.00402 0.00362 1.88805 - A9 1.87648 0.00000 0.00000 -0.00350 -0.00318 1.87330 - A10 1.94231 0.00004 0.00000 0.00242 0.00218 1.94449 - A11 1.93984 0.00006 0.00000 -0.00174 -0.00157 1.93827 - A12 1.93412 -0.00022 0.00000 -0.00092 -0.00083 1.93329 - A13 1.87909 -0.00002 0.00000 0.00104 0.00093 1.88002 - A14 1.88562 0.00008 0.00000 0.00163 0.00147 1.88708 - A15 1.88036 0.00007 0.00000 -0.00244 -0.00220 1.87816 - A16 2.18586 -0.00033 0.00000 -0.10147 -0.09133 2.09453 - D1 3.00260 0.00003 0.00000 -0.59863 -0.53718 2.46542 - D2 1.71724 -0.00006 0.00000 -0.19296 -0.17208 1.54516 - D3 -1.56200 -0.00002 0.00000 -0.78706 -0.70994 -2.27194 - D4 1.05865 0.00001 0.00000 -0.11889 -0.10700 0.95165 - D5 -1.03556 -0.00003 0.00000 -0.12066 -0.10859 -1.14415 - D6 -3.12591 -0.00001 0.00000 -0.11583 -0.10425 3.05303 - D7 -1.03894 -0.00002 0.00000 -0.12653 -0.11387 -1.15281 - D8 -3.13315 -0.00006 0.00000 -0.12829 -0.11546 3.03458 - D9 1.05968 -0.00004 0.00000 -0.12347 -0.11111 0.94857 - D10 -3.12460 0.00003 0.00000 -0.11691 -0.10522 3.05336 - D11 1.06438 -0.00000 0.00000 -0.11868 -0.10681 0.95756 - D12 -1.02598 0.00001 0.00000 -0.11385 -0.10247 -1.12845 - D13 -0.33466 0.00000 0.00000 0.40108 0.36097 0.02631 - D14 1.79742 -0.00004 0.00000 0.40457 0.36411 2.16153 - D15 -2.46026 0.00002 0.00000 0.40535 0.36482 -2.09545 - Item Value Threshold Converged? - Maximum Force 0.000327 0.000450 YES - RMS Force 0.000079 0.000300 YES - Maximum Displacement 0.451051 0.001800 NO - RMS Displacement 0.182918 0.001200 NO - Predicted change in Energy=-6.797827D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:55:08 2019, MaxMem= 671088640 cpu: 2.1 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.412324 -0.335344 -0.661174 - 2 8 0 1.323069 0.829855 -0.072456 - 3 6 0 -1.745923 0.008119 -0.380814 - 4 6 0 -1.595244 -0.420463 1.073341 - 5 1 0 -2.792971 0.150300 -0.647786 - 6 1 0 -1.322367 -0.738516 -1.052061 - 7 1 0 -1.218524 0.944531 -0.562470 - 8 1 0 -2.190128 -1.307434 1.290381 - 9 1 0 -1.919271 0.369969 1.750080 - 10 1 0 2.097229 -0.230967 -1.343301 - 11 1 0 -0.554813 -0.645621 1.303806 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308527 0.000000 - 3 C 3.189216 3.192029 0.000000 - 4 C 3.472931 3.375306 1.523467 0.000000 - 5 H 4.233266 4.211246 1.089862 2.173154 0.000000 - 6 H 2.791752 3.227653 1.089696 2.166322 1.765251 - 7 H 2.927317 2.590938 1.089962 2.163562 1.765493 - 8 H 4.210842 4.332191 2.172760 1.089821 2.498979 - 9 H 4.172666 3.747786 2.168339 1.089841 2.561517 - 10 H 0.972258 1.827488 3.969051 4.417060 4.954106 - 11 H 2.797685 2.756368 2.164270 1.089177 3.074338 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.755885 0.000000 - 8 H 2.561974 3.073827 0.000000 - 9 H 3.071975 2.483759 1.760218 0.000000 - 10 H 3.469303 3.603569 5.145531 5.105135 0.000000 - 11 H 2.479492 2.540095 1.764209 1.758502 3.769938 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 5.18D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.641450 0.182254 0.548234 - 2 8 0 -1.545029 -0.385495 -0.626758 - 3 6 0 1.400817 0.769868 -0.207027 - 4 6 0 1.711511 -0.659968 0.217224 - 5 1 0 2.306998 1.310110 -0.480475 - 6 1 0 0.909232 1.316034 0.597637 - 7 1 0 0.727694 0.779103 -1.064253 - 8 1 0 2.452280 -0.685853 1.016161 - 9 1 0 2.104113 -1.239654 -0.617990 - 10 1 0 -2.494758 0.648224 0.543350 - 11 1 0 0.812312 -1.161436 0.572583 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9431727 2.8183399 2.7071212 - Leave Link 202 at Thu May 23 14:55:08 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 123.0268834130 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:55:08 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.10D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:55:09 2019, MaxMem= 671088640 cpu: 6.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:55:09 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.980604 0.195518 -0.004630 -0.012894 Ang= 22.61 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652607137307 - Leave Link 401 at Thu May 23 14:55:09 2019, MaxMem= 671088640 cpu: 13.3 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.677303961626 - DIIS: error= 9.68D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.677303961626 IErMin= 1 ErrMin= 9.68D-03 - ErrMax= 9.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-02 BMatP= 9.40D-02 - IDIUse=3 WtCom= 9.03D-01 WtEn= 9.68D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.005 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=5.78D-04 MaxDP=1.20D-02 OVMax= 5.05D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.709734176791 Delta-E= -0.032430215165 Rises=F Damp=F - DIIS: error= 2.50D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.709734176791 IErMin= 2 ErrMin= 2.50D-03 - ErrMax= 2.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-03 BMatP= 9.40D-02 - IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02 - Coeff-Com: -0.148D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.145D+00 0.114D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.77D-04 MaxDP=4.07D-03 DE=-3.24D-02 OVMax= 2.19D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.711757830386 Delta-E= -0.002023653595 Rises=F Damp=F - DIIS: error= 6.81D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711757830386 IErMin= 3 ErrMin= 6.81D-04 - ErrMax= 6.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-04 BMatP= 3.21D-03 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.81D-03 - Coeff-Com: -0.361D-01 0.168D+00 0.868D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.359D-01 0.167D+00 0.869D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=4.95D-05 MaxDP=1.82D-03 DE=-2.02D-03 OVMax= 8.10D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.711852274921 Delta-E= -0.000094444534 Rises=F Damp=F - DIIS: error= 7.58D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711852274921 IErMin= 3 ErrMin= 6.81D-04 - ErrMax= 7.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-04 BMatP= 4.02D-04 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.58D-03 - Coeff-Com: 0.101D-01-0.151D+00 0.544D+00 0.597D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.100D-01-0.150D+00 0.540D+00 0.600D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.72D-05 MaxDP=1.05D-03 DE=-9.44D-05 OVMax= 4.29D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.711930466129 Delta-E= -0.000078191208 Rises=F Damp=F - DIIS: error= 1.92D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711930466129 IErMin= 5 ErrMin= 1.92D-04 - ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 3.68D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 - Coeff-Com: 0.775D-02-0.720D-01 0.795D-01 0.214D+00 0.771D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.774D-02-0.719D-01 0.793D-01 0.213D+00 0.772D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.88D-06 MaxDP=3.44D-04 DE=-7.82D-05 OVMax= 2.35D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.711932087422 Delta-E= -0.000001621293 Rises=F Damp=F - DIIS: error= 9.17D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.711932087422 IErMin= 1 ErrMin= 9.17D-05 - ErrMax= 9.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-06 BMatP= 4.16D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=9.88D-06 MaxDP=3.44D-04 DE=-1.62D-06 OVMax= 1.28D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.711934687707 Delta-E= -0.000002600285 Rises=F Damp=F - DIIS: error= 5.94D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711934687707 IErMin= 2 ErrMin= 5.94D-05 - ErrMax= 5.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 4.16D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.278D+00 0.722D+00 - Coeff: 0.278D+00 0.722D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.74D-06 MaxDP=1.18D-04 DE=-2.60D-06 OVMax= 5.32D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.711935495427 Delta-E= -0.000000807720 Rises=F Damp=F - DIIS: error= 4.12D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.711935495427 IErMin= 3 ErrMin= 4.12D-05 - ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 1.71D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.257D+00 0.187D+00 0.107D+01 - Coeff: -0.257D+00 0.187D+00 0.107D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.38D-06 MaxDP=2.05D-04 DE=-8.08D-07 OVMax= 8.67D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.711936177350 Delta-E= -0.000000681923 Rises=F Damp=F - DIIS: error= 3.00D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.711936177350 IErMin= 4 ErrMin= 3.00D-05 - ErrMax= 3.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-07 BMatP= 6.04D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.210D+00-0.470D-01 0.634D+00 0.623D+00 - Coeff: -0.210D+00-0.470D-01 0.634D+00 0.623D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.79D-06 MaxDP=1.01D-04 DE=-6.82D-07 OVMax= 5.35D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.711936435989 Delta-E= -0.000000258639 Rises=F Damp=F - DIIS: error= 2.43D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.711936435989 IErMin= 5 ErrMin= 2.43D-05 - ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-08 BMatP= 3.24D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.630D-01-0.850D-01-0.303D+00 0.101D+00 0.122D+01 - Coeff: 0.630D-01-0.850D-01-0.303D+00 0.101D+00 0.122D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.42D-06 MaxDP=1.22D-04 DE=-2.59D-07 OVMax= 8.27D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.711936688466 Delta-E= -0.000000252477 Rises=F Damp=F - DIIS: error= 1.83D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.711936688466 IErMin= 6 ErrMin= 1.83D-05 - ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-08 BMatP= 8.25D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.242D-01 0.153D+00 0.253D+00-0.389D+00-0.198D+01 0.299D+01 - Coeff: -0.242D-01 0.153D+00 0.253D+00-0.389D+00-0.198D+01 0.299D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.41D-06 MaxDP=2.21D-04 DE=-2.52D-07 OVMax= 1.54D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.711937006192 Delta-E= -0.000000317726 Rises=F Damp=F - DIIS: error= 1.01D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.711937006192 IErMin= 7 ErrMin= 1.01D-05 - ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 4.51D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.593D-01 0.149D+00 0.359D+00-0.292D+00-0.203D+01 0.165D+01 - Coeff-Com: 0.122D+01 - Coeff: -0.593D-01 0.149D+00 0.359D+00-0.292D+00-0.203D+01 0.165D+01 - Coeff: 0.122D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.23D-06 MaxDP=2.14D-04 DE=-3.18D-07 OVMax= 1.48D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.711937148674 Delta-E= -0.000000142482 Rises=F Damp=F - DIIS: error= 2.54D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.711937148674 IErMin= 8 ErrMin= 2.54D-06 - ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 2.02D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.215D-02-0.174D-01-0.208D-01 0.686D-01 0.228D+00-0.568D+00 - Coeff-Com: 0.192D+00 0.112D+01 - Coeff: -0.215D-02-0.174D-01-0.208D-01 0.686D-01 0.228D+00-0.568D+00 - Coeff: 0.192D+00 0.112D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.39D-06 MaxDP=7.00D-05 DE=-1.42D-07 OVMax= 4.84D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.711937160372 Delta-E= -0.000000011697 Rises=F Damp=F - DIIS: error= 5.65D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.711937160372 IErMin= 9 ErrMin= 5.65D-07 - ErrMax= 5.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 2.37D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.661D-02-0.191D-01-0.460D-01 0.500D-01 0.264D+00-0.277D+00 - Coeff-Com: -0.113D+00 0.170D+00 0.964D+00 - Coeff: 0.661D-02-0.191D-01-0.460D-01 0.500D-01 0.264D+00-0.277D+00 - Coeff: -0.113D+00 0.170D+00 0.964D+00 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.75D-07 MaxDP=8.79D-06 DE=-1.17D-08 OVMax= 5.87D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.711937160676 Delta-E= -0.000000000304 Rises=F Damp=F - DIIS: error= 3.21D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.711937160676 IErMin=10 ErrMin= 3.21D-07 - ErrMax= 3.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-11 BMatP= 2.19D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.796D-03 0.517D-02 0.855D-02-0.111D-01-0.755D-01 0.120D+00 - Coeff-Com: -0.124D-01-0.178D+00-0.978D-01 0.124D+01 - Coeff: -0.796D-03 0.517D-02 0.855D-02-0.111D-01-0.755D-01 0.120D+00 - Coeff: -0.124D-01-0.178D+00-0.978D-01 0.124D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.83D-08 MaxDP=1.57D-06 DE=-3.04D-10 OVMax= 9.51D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.711937160707 Delta-E= -0.000000000032 Rises=F Damp=F - DIIS: error= 1.55D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.711937160707 IErMin=11 ErrMin= 1.55D-07 - ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-12 BMatP= 3.34D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.562D-03 0.167D-02 0.307D-02-0.186D-02-0.240D-01 0.218D-01 - Coeff-Com: 0.112D-01-0.614D-02-0.965D-01-0.112D+00 0.120D+01 - Coeff: -0.562D-03 0.167D-02 0.307D-02-0.186D-02-0.240D-01 0.218D-01 - Coeff: 0.112D-01-0.614D-02-0.965D-01-0.112D+00 0.120D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.02D-08 MaxDP=4.14D-07 DE=-3.17D-11 OVMax= 2.23D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -230.711937160712 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 6.18D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.711937160712 IErMin=12 ErrMin= 6.18D-08 - ErrMax= 6.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 5.85D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.941D-04-0.832D-03-0.164D-02 0.318D-02 0.116D-01-0.215D-01 - Coeff-Com: 0.293D-02 0.345D-01 0.177D-01-0.238D+00 0.600D-01 0.113D+01 - Coeff: 0.941D-04-0.832D-03-0.164D-02 0.318D-02 0.116D-01-0.215D-01 - Coeff: 0.293D-02 0.345D-01 0.177D-01-0.238D+00 0.600D-01 0.113D+01 - Gap= 0.430 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.34D-09 MaxDP=1.74D-07 DE=-4.38D-12 OVMax= 9.85D-07 - - SCF Done: E(UM062X) = -230.711937161 A.U. after 17 cycles - NFock= 17 Conv=0.43D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295010229689D+02 PE=-7.871991397863D+02 EE= 2.039592962436D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 14:55:55 2019, MaxMem= 671088640 cpu: 634.9 elap: 45.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.34D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670708812 working-precision words and 3277 shell-pairs - IPart= 0 NShTot= 3277 NBatch= 60 AvBLen= 54.6 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33460907 working-precision words and 3391 shell-pairs - PRISM was handed 33460907 working-precision words and 3391 shell-pairs - PRISM was handed 33460907 working-precision words and 3391 shell-pairs - PRISM was handed 33460907 working-precision words and 3391 shell-pairs - PRISM was handed 33460907 working-precision words and 3391 shell-pairs - PRISM was handed 33460907 working-precision words and 3391 shell-pairs - PRISM was handed 33460907 working-precision words and 3391 shell-pairs - PRISM was handed 33460907 working-precision words and 3391 shell-pairs - PRISM was handed 33460907 working-precision words and 3391 shell-pairs - PRISM was handed 33460907 working-precision words and 3391 shell-pairs - PRISM was handed 33460907 working-precision words and 3391 shell-pairs - PRISM was handed 33460907 working-precision words and 3391 shell-pairs - PRISM was handed 33460907 working-precision words and 3391 shell-pairs - PRISM was handed 33460907 working-precision words and 3391 shell-pairs - PRISM was handed 33460907 working-precision words and 3391 shell-pairs - PRISM was handed 33460907 working-precision words and 3391 shell-pairs - PRISM was handed 33460907 working-precision words and 3391 shell-pairs - PRISM was handed 33460907 working-precision words and 3391 shell-pairs - PRISM was handed 33460907 working-precision words and 3391 shell-pairs - PRISM was handed 33460907 working-precision words and 3391 shell-pairs - IPart= 13 NShTot= 159 NBatch= 25 AvBLen= 6.4 - IPart= 15 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 7 NShTot= 170 NBatch= 29 AvBLen= 5.9 - IPart= 1 NShTot= 200 NBatch= 55 AvBLen= 3.6 - IPart= 0 NShTot= 206 NBatch= 60 AvBLen= 3.4 - IPart= 9 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 6 NShTot= 173 NBatch= 32 AvBLen= 5.4 - IPart= 14 NShTot= 158 NBatch= 24 AvBLen= 6.6 - IPart= 5 NShTot= 178 NBatch= 37 AvBLen= 4.8 - IPart= 10 NShTot= 165 NBatch= 26 AvBLen= 6.3 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 3 NShTot= 191 NBatch= 48 AvBLen= 4.0 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 11 NShTot= 164 NBatch= 25 AvBLen= 6.6 - IPart= 2 NShTot= 192 NBatch= 49 AvBLen= 3.9 - IPart= 12 NShTot= 162 NBatch= 25 AvBLen= 6.5 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 4 NShTot= 180 NBatch= 39 AvBLen= 4.6 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33474848 working-precision words and 3166 shell-pairs - PRISM was handed 33474848 working-precision words and 3166 shell-pairs - PRISM was handed 33474848 working-precision words and 3166 shell-pairs - PRISM was handed 33474848 working-precision words and 3166 shell-pairs - PRISM was handed 33474848 working-precision words and 3166 shell-pairs - PRISM was handed 33474848 working-precision words and 3166 shell-pairs - PRISM was handed 33474848 working-precision words and 3166 shell-pairs - PRISM was handed 33474848 working-precision words and 3166 shell-pairs - PRISM was handed 33474848 working-precision words and 3166 shell-pairs - PRISM was handed 33474848 working-precision words and 3166 shell-pairs - PRISM was handed 33474848 working-precision words and 3166 shell-pairs - PRISM was handed 33474848 working-precision words and 3166 shell-pairs - PRISM was handed 33474848 working-precision words and 3166 shell-pairs - PRISM was handed 33474848 working-precision words and 3166 shell-pairs - PRISM was handed 33474848 working-precision words and 3166 shell-pairs - PRISM was handed 33474848 working-precision words and 3166 shell-pairs - PRISM was handed 33474848 working-precision words and 3166 shell-pairs - PRISM was handed 33474848 working-precision words and 3166 shell-pairs - PRISM was handed 33474848 working-precision words and 3166 shell-pairs - PRISM was handed 33474848 working-precision words and 3166 shell-pairs - IPart= 15 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 9 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - IPart= 7 NShTot= 1771 NBatch= 161 AvBLen= 11.0 - IPart= 13 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 14 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 0 NShTot= 2112 NBatch= 192 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 16 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 4 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 5 NShTot= 1815 NBatch= 165 AvBLen= 11.0 - IPart= 12 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 8 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 18 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 17 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.463240941675D-01 Y= 4.695987680552D-01 Z= 3.130743164685D-01 - I= 1 X= -9.982036302403D-01 Y= 2.675792642338D+00 Z= 9.388474691563D+00 - I= 2 X= -2.438930059222D+00 Y= -5.282285417515D+00 Z= -1.011609956337D+01 - I= 3 X= 2.586520638707D+00 Y= 2.588957929589D+00 Z= -6.825508254216D-01 - I= 4 X= 2.905554136042D+00 Y= -2.034242017928D+00 Z= 7.289275448851D-01 - I= 5 X= 2.486299960239D+00 Y= 1.707513741447D+00 Z= -7.691482125671D-01 - I= 6 X= -1.034586223742D+00 Y= 1.812864696960D+00 Z= 1.918941920959D+00 - I= 7 X= -1.381767373360D+00 Y= 4.992904050558D-01 Z= -2.382623180687D+00 - I= 8 X= 2.117627271754D+00 Y= -4.355944977892D-01 Z= 2.068657528520D+00 - I= 9 X= 1.275903325878D+00 Y= -1.813038322413D+00 Z= -1.991288589816D+00 - I= 10 X= -3.680406704619D+00 Y= 2.096952946498D+00 Z= 6.988632051472D-01 - I= 11 X= -1.838011341437D+00 Y= -1.816212106245D+00 Z= 1.137845480786D+00 - Leave Link 701 at Thu May 23 14:55:56 2019, MaxMem= 671088640 cpu: 4.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:55:56 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731236 working-precision words and 3278 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5374281 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470826 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470826 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33470826 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33470826 working-precision words and 3278 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470826 working-precision words and 3278 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470826 working-precision words and 3278 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470826 working-precision words and 3278 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470826 working-precision words and 3278 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470826 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470826 working-precision words and 3278 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470826 working-precision words and 3278 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470826 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470826 working-precision words and 3278 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470826 working-precision words and 3278 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470826 working-precision words and 3278 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470826 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470826 working-precision words and 3278 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470826 working-precision words and 3278 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33470826 working-precision words and 3278 shell-pairs - PrismC was handed 33470826 working-precision words and 3278 shell-pairs - IPart= 12 NShTot= 208953 NShNF= 208953 NShFF= 0 MinMC= 7 - NShCPU= 208953 NBCPU= 4988 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 213060 NShNF= 213060 NShFF= 0 MinMC= 7 - NShCPU= 213060 NBCPU= 5008 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 224806 NShNF= 224806 NShFF= 0 MinMC= 7 - NShCPU= 224806 NBCPU= 5296 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 220189 NShNF= 220189 NShFF= 0 MinMC= 7 - NShCPU= 220189 NBCPU= 5300 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 225365 NShNF= 225365 NShFF= 0 MinMC= 7 - NShCPU= 225365 NBCPU= 5143 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 227913 NShNF= 227913 NShFF= 0 MinMC= 7 - NShCPU= 227913 NBCPU= 5355 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 203240 NShNF= 203240 NShFF= 0 MinMC= 7 - NShCPU= 203240 NBCPU= 5118 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 201613 NShNF= 201613 NShFF= 0 MinMC= 7 - NShCPU= 201613 NBCPU= 5030 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 224081 NShNF= 224081 NShFF= 0 MinMC= 7 - NShCPU= 224081 NBCPU= 5059 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 226297 NShNF= 226297 NShFF= 0 MinMC= 7 - NShCPU= 226297 NBCPU= 5295 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 202697 NShNF= 202697 NShFF= 0 MinMC= 7 - NShCPU= 202697 NBCPU= 5248 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 217808 NShNF= 217808 NShFF= 0 MinMC= 7 - NShCPU= 217808 NBCPU= 5141 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 221819 NShNF= 221819 NShFF= 0 MinMC= 7 - NShCPU= 221819 NBCPU= 5036 AvBCPU= 44.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 231444 NShNF= 231444 NShFF= 0 MinMC= 7 - NShCPU= 231444 NBCPU= 5036 AvBCPU= 46.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 228388 NShNF= 228388 NShFF= 0 MinMC= 7 - NShCPU= 228388 NBCPU= 5458 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 218569 NShNF= 218569 NShFF= 0 MinMC= 7 - NShCPU= 218569 NBCPU= 4931 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 206325 NShNF= 206325 NShFF= 0 MinMC= 7 - NShCPU= 206325 NBCPU= 4929 AvBCPU= 41.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 211635 NShNF= 211635 NShFF= 0 MinMC= 7 - NShCPU= 211635 NBCPU= 5009 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 221984 NShNF= 221984 NShFF= 0 MinMC= 7 - NShCPU= 221984 NBCPU= 5333 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 218396 NShNF= 218396 NShFF= 0 MinMC= 7 - NShCPU= 218396 NBCPU= 5148 AvBCPU= 42.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5777409 LenVP= 33470827 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 4 11475 of 13534 points in 15 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 9383 of 10458 points in 11 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 9970 of 10718 points in 10 batches and 69 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 9693 of 10676 points in 11 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11628 of 12692 points in 11 batches and 52 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10534 of 11744 points in 11 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10466 of 11442 points in 11 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 12088 of 13458 points in 11 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11150 of 12074 points in 10 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 11553 of 12600 points in 13 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 11504 of 12010 points in 9 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10056 of 11026 points in 11 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 9487 of 10100 points in 11 batches and 60 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 10413 of 11020 points in 10 batches and 49 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 10592 of 11300 points in 10 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10369 of 11336 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 12227 of 13892 points in 13 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10993 of 12720 points in 13 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 13389 of 14826 points in 13 batches and 102 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 18219 of 19428 points in 15 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.463240941675D-01 Y= 4.695987680552D-01 Z= 3.130743164685D-01 - I= 1 X= 5.594699078588D-04 Y= 4.870050817765D-04 Z= 3.031619910132D-05 - I= 2 X= 3.119850228548D-04 Y= 3.852838994414D-04 Z= 1.079926756855D-04 - I= 3 X= 2.800306655875D-04 Y= 2.076552807031D-04 Z= 1.825722604817D-04 - I= 4 X= 1.433180492585D-04 Y= 9.869720819022D-05 Z= 3.050978781359D-04 - I= 5 X= 1.183026078952D-04 Y= -2.946310382468D-05 Z= 1.814224215994D-04 - I= 6 X= -7.690569060144D-04 Y= -5.263029399167D-04 Z= -3.907265601755D-05 - I= 7 X= -4.983819582993D-04 Y= -3.385873523821D-04 Z= -2.481907819973D-04 - I= 8 X= 2.470693919596D-04 Y= -8.885790074958D-05 Z= -3.005563706333D-04 - I= 9 X= -2.971243969065D-04 Y= 2.850516839636D-05 Z= -2.232668906588D-04 - I= 10 X= -1.344918244568D-04 Y= -2.977150347911D-04 Z= -2.873629621279D-04 - I= 11 X= 3.887944025083D-05 Y= 7.377969314715D-05 Z= 2.910482263521D-04 - Leave Link 703 at Thu May 23 14:56:02 2019, MaxMem= 671088640 cpu: 120.7 elap: 6.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.46324094D-01 4.69598768D-01 3.13074316D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000559470 0.000487005 0.000030316 - 2 8 0.000311985 0.000385284 0.000107993 - 3 6 0.000280031 0.000207655 0.000182572 - 4 6 0.000143318 0.000098697 0.000305098 - 5 1 0.000118303 -0.000029463 0.000181422 - 6 1 -0.000769057 -0.000526303 -0.000039073 - 7 1 -0.000498382 -0.000338587 -0.000248191 - 8 1 0.000247069 -0.000088858 -0.000300556 - 9 1 -0.000297124 0.000028505 -0.000223267 - 10 1 -0.000134492 -0.000297715 -0.000287363 - 11 1 0.000038879 0.000073780 0.000291048 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000769057 RMS 0.000301930 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000662561 0.000113090 0.000315156 - 2 8 0.000388763 0.000155918 0.000286345 - 3 6 0.000299967 0.000221754 0.000125361 - 4 6 0.000123912 0.000323162 0.000059818 - 5 1 0.000081065 0.000194451 -0.000058267 - 6 1 -0.000871906 -0.000149667 -0.000295550 - 7 1 -0.000535361 -0.000317889 -0.000192249 - 8 1 0.000250206 -0.000268120 -0.000157422 - 9 1 -0.000246290 -0.000259006 0.000105834 - 10 1 -0.000172309 -0.000308905 -0.000253351 - 11 1 0.000019393 0.000295213 0.000064324 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000871906 RMS 0.000301930 - Final forces over variables, Energy=-2.30711937D+02: - 5.59409483D-05-6.20943629D-06-6.48324556D-05-1.50949644D-05 - -1.12307720D-06 2.36087497D-05 3.86191210D-05-1.48101454D-06 - 1.51283600D-06-8.87423413D-05 1.60972088D-04-1.08294646D-04 - -5.29965088D-05 1.95061426D-05-3.58840968D-05-5.21195919D-05 - 3.32064721D-05 3.57203041D-05 3.12529168D-06 3.93909167D-05 - 5.65275753D-05-2.22227919D-04-2.17381526D-05 8.08622126D-05 - 7.47751623D-05-3.26833791D-04 3.49569211D-05-6.08411338D-05 - -2.35883282D-05 1.06615097D-05-2.63115361D-05-1.03477853D-05 - -2.02532182D-05-5.72262640D-05-4.12625133D-05 3.37189474D-05 - -3.25409838D-06 1.27096524D-05 4.40381579D-07-3.65135754D-05 - 1.84882972D-05 - Leave Link 716 at Thu May 23 14:56:02 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - GSVD: received Info= 1 from GESDD. - Internal Forces: Max 0.003868372 RMS 0.000861035 - Search for a saddle point. - Step number 96 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 95 96 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00066 -0.00002 0.00131 0.00182 0.00410 - Eigenvalues --- 0.01779 0.02873 0.03745 0.04523 0.04573 - Eigenvalues --- 0.04795 0.09059 0.11531 0.11920 0.13498 - Eigenvalues --- 0.14845 0.16184 0.17502 0.29856 0.33733 - Eigenvalues --- 0.33923 0.34302 0.34907 0.35161 0.36660 - Eigenvalues --- 0.48878 0.53084 - Eigenvectors required to have negative eigenvalues: - D1 D3 R3 D2 A16 - 1 -0.74537 -0.60996 -0.19867 0.12987 0.07520 - A2 D8 D7 D9 D5 - 1 0.03516 0.03418 0.03246 0.03129 0.03086 - Eigenvalue 2 is -1.76D-05 should be greater than 0.000000 Eigenvector: - D13 D14 D15 D2 D3 - 1 0.52989 0.52680 0.52585 -0.28309 -0.21072 - R3 D1 D9 D12 D6 - 1 0.09515 0.06813 -0.05584 -0.05442 -0.05400 - RFO step: Lambda0=2.139646694D-04 Lambda=-6.83205257D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.10495121 RMS(Int)= 0.08348516 - Iteration 2 RMS(Cart)= 0.00557033 RMS(Int)= 0.03933675 - Iteration 3 RMS(Cart)= 0.00156356 RMS(Int)= 0.00066200 - Iteration 4 RMS(Cart)= 0.00015928 RMS(Int)= 0.00065181 - Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00065181 - ITry= 1 IFail=0 DXMaxC= 3.30D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47276 0.00024 0.00000 0.00028 0.00028 2.47304 - R2 1.83730 0.00002 0.00000 0.00002 0.00002 1.83733 - R3 5.28686 0.00037 0.00000 -0.08216 -0.08216 5.20470 - R4 2.87894 0.00049 0.00000 0.00021 0.00021 2.87915 - R5 2.05954 -0.00004 0.00000 0.00006 0.00006 2.05960 - R6 2.05923 -0.00005 0.00000 0.00087 0.00087 2.06010 - R7 2.05973 -0.00050 0.00000 -0.00099 -0.00099 2.05874 - R8 2.05946 0.00005 0.00000 0.00059 0.00059 2.06005 - R9 2.05950 -0.00005 0.00000 -0.00044 -0.00044 2.05906 - R10 2.05825 0.00089 0.00000 -0.00027 -0.00027 2.05797 - A1 1.84222 -0.00008 0.00000 0.00363 0.00575 1.84797 - A2 1.30238 0.00032 0.00000 0.02444 0.02655 1.32894 - A3 3.13773 -0.00032 0.00000 -0.03471 -0.03276 3.10497 - A4 1.94500 -0.00016 0.00000 -0.00087 -0.00087 1.94413 - A5 1.93561 0.00049 0.00000 0.00193 0.00193 1.93753 - A6 1.93148 0.00049 0.00000 0.00330 0.00329 1.93477 - A7 1.88801 -0.00043 0.00000 -0.00460 -0.00460 1.88341 - A8 1.88805 -0.00035 0.00000 -0.00289 -0.00289 1.88516 - A9 1.87330 -0.00008 0.00000 0.00300 0.00298 1.87628 - A10 1.94449 -0.00088 0.00000 -0.00501 -0.00501 1.93949 - A11 1.93827 -0.00031 0.00000 0.00389 0.00387 1.94215 - A12 1.93329 0.00281 0.00000 0.00376 0.00375 1.93703 - A13 1.88002 0.00025 0.00000 -0.00071 -0.00071 1.87931 - A14 1.88708 -0.00099 0.00000 -0.00376 -0.00376 1.88333 - A15 1.87816 -0.00097 0.00000 0.00175 0.00173 1.87989 - A16 2.09453 0.00387 0.00000 0.10209 0.10209 2.19662 - D1 2.46542 -0.00035 0.00000 0.40563 0.40686 2.87228 - D2 1.54516 0.00064 0.00000 -0.04317 -0.04191 1.50324 - D3 -2.27194 0.00035 0.00000 0.36811 0.36685 -1.90509 - D4 0.95165 -0.00005 0.00000 0.04457 0.04457 0.99622 - D5 -1.14415 0.00044 0.00000 0.04621 0.04622 -1.09793 - D6 3.05303 0.00001 0.00000 0.03900 0.03899 3.09202 - D7 -1.15281 0.00027 0.00000 0.04968 0.04968 -1.10313 - D8 3.03458 0.00076 0.00000 0.05132 0.05133 3.08591 - D9 0.94857 0.00033 0.00000 0.04411 0.04411 0.99267 - D10 3.05336 -0.00026 0.00000 0.04256 0.04255 3.09592 - D11 0.95756 0.00022 0.00000 0.04420 0.04420 1.00177 - D12 -1.12845 -0.00020 0.00000 0.03699 0.03698 -1.09147 - D13 0.02631 0.00037 0.00000 0.06552 0.06552 0.09183 - D14 2.16153 0.00038 0.00000 0.05919 0.05919 2.22072 - D15 -2.09545 -0.00034 0.00000 0.05734 0.05734 -2.03811 - Item Value Threshold Converged? - Maximum Force 0.003868 0.000450 NO - RMS Force 0.000861 0.000300 NO - Maximum Displacement 0.329882 0.001800 NO - RMS Displacement 0.100678 0.001200 NO - Predicted change in Energy=-2.418055D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:56:02 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.499487 -0.318113 -0.618815 - 2 8 0 1.404010 0.852179 -0.040944 - 3 6 0 -1.828884 0.002100 -0.393090 - 4 6 0 -1.581284 -0.420148 1.049719 - 5 1 0 -2.887158 0.186507 -0.577275 - 6 1 0 -1.496933 -0.769028 -1.088515 - 7 1 0 -1.281876 0.914086 -0.629606 - 8 1 0 -2.162521 -1.306374 1.304976 - 9 1 0 -1.859739 0.370095 1.746300 - 10 1 0 2.217921 -0.236081 -1.268765 - 11 1 0 -0.529643 -0.650794 1.213565 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308676 0.000000 - 3 C 3.351350 3.361287 0.000000 - 4 C 3.505077 3.423498 1.523580 0.000000 - 5 H 4.415769 4.375487 1.089895 2.172659 0.000000 - 6 H 3.066345 3.484420 1.090158 2.168150 1.762708 - 7 H 3.042106 2.750334 1.089439 2.165631 1.763247 - 8 H 4.252991 4.380753 2.169527 1.090133 2.509315 - 9 H 4.165549 3.752160 2.171028 1.089609 2.547213 - 10 H 0.972271 1.831475 4.147309 4.454571 5.169000 - 11 H 2.754208 2.751678 2.166942 1.089032 3.076695 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757760 0.000000 - 8 H 2.541761 3.073856 0.000000 - 9 H 3.076590 2.504952 1.759827 0.000000 - 10 H 3.757215 3.738982 5.192104 5.107384 0.000000 - 11 H 2.499840 2.532189 1.761940 1.759311 3.725997 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 6.37D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.687816 0.190150 0.548867 - 2 8 0 -1.610772 -0.345082 -0.642865 - 3 6 0 1.530102 0.763593 -0.191209 - 4 6 0 1.685935 -0.697895 0.210121 - 5 1 0 2.482309 1.194764 -0.499862 - 6 1 0 1.146068 1.357887 0.638115 - 7 1 0 0.829782 0.865791 -1.019451 - 8 1 0 2.420315 -0.810081 1.007924 - 9 1 0 2.016243 -1.305984 -0.631527 - 10 1 0 -2.543529 0.650766 0.578836 - 11 1 0 0.741294 -1.107866 0.564479 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7728103 2.6612725 2.5614662 - Leave Link 202 at Thu May 23 14:56:02 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.5389839523 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:56:02 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.17D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:56:02 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:56:02 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999837 -0.010688 0.001386 0.014484 Ang= -2.07 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652950080989 - Leave Link 401 at Thu May 23 14:56:03 2019, MaxMem= 671088640 cpu: 12.7 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.708133467524 - DIIS: error= 5.07D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.708133467524 IErMin= 1 ErrMin= 5.07D-03 - ErrMax= 5.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-02 BMatP= 1.22D-02 - IDIUse=3 WtCom= 9.49D-01 WtEn= 5.07D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.009 Goal= None Shift= 0.000 - Gap= 0.986 Goal= None Shift= 0.000 - GapD= 0.986 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.12D-04 MaxDP=4.67D-03 OVMax= 2.05D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711891555356 Delta-E= -0.003758087832 Rises=F Damp=F - DIIS: error= 8.96D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711891555356 IErMin= 2 ErrMin= 8.96D-04 - ErrMax= 8.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-04 BMatP= 1.22D-02 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.96D-03 - Coeff-Com: -0.121D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.120D+00 0.112D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.32D-05 MaxDP=1.31D-03 DE=-3.76D-03 OVMax= 4.96D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712050982967 Delta-E= -0.000159427611 Rises=F Damp=F - DIIS: error= 2.94D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712050982967 IErMin= 3 ErrMin= 2.94D-04 - ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-05 BMatP= 2.77D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 - Coeff-Com: -0.455D-01 0.337D+00 0.709D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.453D-01 0.336D+00 0.710D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.53D-05 MaxDP=6.00D-04 DE=-1.59D-04 OVMax= 2.71D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.712062578056 Delta-E= -0.000011595089 Rises=F Damp=F - DIIS: error= 2.46D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712062578056 IErMin= 4 ErrMin= 2.46D-04 - ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-05 BMatP= 5.26D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 - Coeff-Com: 0.550D-02-0.107D+00 0.451D+00 0.650D+00 - Coeff-En: 0.000D+00 0.000D+00 0.524D-02 0.995D+00 - Coeff: 0.548D-02-0.107D+00 0.450D+00 0.651D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.08D-05 MaxDP=4.98D-04 DE=-1.16D-05 OVMax= 2.88D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.712073459638 Delta-E= -0.000010881583 Rises=F Damp=F - DIIS: error= 1.34D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712073459638 IErMin= 5 ErrMin= 1.34D-04 - ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-06 BMatP= 3.25D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 - Coeff-Com: 0.388D-02-0.489D-01 0.964D-01 0.193D+00 0.755D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.388D-02-0.489D-01 0.963D-01 0.193D+00 0.756D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.92D-06 MaxDP=3.61D-04 DE=-1.09D-05 OVMax= 2.36D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.712089690838 Delta-E= -0.000016231200 Rises=F Damp=F - DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712089690838 IErMin= 1 ErrMin= 1.19D-04 - ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 2.94D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.92D-06 MaxDP=3.61D-04 DE=-1.62D-05 OVMax= 2.62D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712094095702 Delta-E= -0.000004404864 Rises=F Damp=F - DIIS: error= 1.06D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712094095702 IErMin= 2 ErrMin= 1.06D-04 - ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 2.94D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 - Coeff-Com: -0.605D-01 0.106D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.604D-01 0.106D+01 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.07D-06 MaxDP=3.83D-04 DE=-4.40D-06 OVMax= 2.46D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712097520984 Delta-E= -0.000003425282 Rises=F Damp=F - DIIS: error= 9.21D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712097520984 IErMin= 3 ErrMin= 9.21D-05 - ErrMax= 9.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 1.54D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.308D+00 0.406D+00 0.902D+00 - Coeff: -0.308D+00 0.406D+00 0.902D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.24D-06 MaxDP=3.61D-04 DE=-3.43D-06 OVMax= 2.54D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712100610291 Delta-E= -0.000003089307 Rises=F Damp=F - DIIS: error= 7.91D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712100610291 IErMin= 4 ErrMin= 7.91D-05 - ErrMax= 7.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-07 BMatP= 1.27D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.313D-01-0.140D+01 0.305D+00 0.213D+01 - Coeff: -0.313D-01-0.140D+01 0.305D+00 0.213D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.12D-05 MaxDP=1.10D-03 DE=-3.09D-06 OVMax= 7.46D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712106845712 Delta-E= -0.000006235421 Rises=F Damp=F - DIIS: error= 3.94D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712106845712 IErMin= 5 ErrMin= 3.94D-05 - ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-07 BMatP= 8.86D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.191D+00-0.152D+01-0.393D+00 0.183D+01 0.887D+00 - Coeff: 0.191D+00-0.152D+01-0.393D+00 0.183D+01 0.887D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.83D-05 MaxDP=9.15D-04 DE=-6.24D-06 OVMax= 6.43D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712109022026 Delta-E= -0.000002176314 Rises=F Damp=F - DIIS: error= 6.37D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712109022026 IErMin= 6 ErrMin= 6.37D-06 - ErrMax= 6.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 5.07D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.286D-01 0.450D+00 0.582D-01-0.647D+00-0.141D+00 0.131D+01 - Coeff: -0.286D-01 0.450D+00 0.582D-01-0.647D+00-0.141D+00 0.131D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.16D-06 MaxDP=1.47D-04 DE=-2.18D-06 OVMax= 1.09D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712109088956 Delta-E= -0.000000066930 Rises=F Damp=F - DIIS: error= 1.77D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712109088956 IErMin= 7 ErrMin= 1.77D-06 - ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 1.79D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.131D-01 0.127D+00 0.117D-01-0.136D+00-0.828D-01 0.425D-01 - Coeff-Com: 0.105D+01 - Coeff: -0.131D-01 0.127D+00 0.117D-01-0.136D+00-0.828D-01 0.425D-01 - Coeff: 0.105D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.23D-07 MaxDP=2.56D-05 DE=-6.69D-08 OVMax= 1.75D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712109091402 Delta-E= -0.000000002446 Rises=F Damp=F - DIIS: error= 7.87D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712109091402 IErMin= 8 ErrMin= 7.87D-07 - ErrMax= 7.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-10 BMatP= 1.74D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.767D-03-0.110D-01-0.427D-02 0.304D-01-0.772D-02-0.114D+00 - Coeff-Com: 0.223D+00 0.884D+00 - Coeff: -0.767D-03-0.110D-01-0.427D-02 0.304D-01-0.772D-02-0.114D+00 - Coeff: 0.223D+00 0.884D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.75D-08 MaxDP=2.61D-06 DE=-2.45D-09 OVMax= 2.03D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712109091594 Delta-E= -0.000000000192 Rises=F Damp=F - DIIS: error= 3.86D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712109091594 IErMin= 9 ErrMin= 3.86D-07 - ErrMax= 3.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-11 BMatP= 2.95D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.953D-03-0.121D-01 0.321D-04 0.136D-01 0.760D-02-0.142D-01 - Coeff-Com: -0.154D+00 0.151D+00 0.101D+01 - Coeff: 0.953D-03-0.121D-01 0.321D-04 0.136D-01 0.760D-02-0.142D-01 - Coeff: -0.154D+00 0.151D+00 0.101D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.67D-08 MaxDP=9.54D-07 DE=-1.92D-10 OVMax= 6.66D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712109091626 Delta-E= -0.000000000032 Rises=F Damp=F - DIIS: error= 1.23D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712109091626 IErMin=10 ErrMin= 1.23D-07 - ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-12 BMatP= 5.00D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.180D-03-0.353D-03 0.283D-03-0.108D-02 0.151D-02 0.104D-01 - Coeff-Com: -0.499D-01-0.711D-01 0.151D+00 0.959D+00 - Coeff: 0.180D-03-0.353D-03 0.283D-03-0.108D-02 0.151D-02 0.104D-01 - Coeff: -0.499D-01-0.711D-01 0.151D+00 0.959D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.72D-09 MaxDP=3.13D-07 DE=-3.20D-11 OVMax= 2.19D-06 - - SCF Done: E(UM062X) = -230.712109092 A.U. after 15 cycles - NFock= 15 Conv=0.87D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294957426017D+02 PE=-7.842180373015D+02 EE= 2.024712016558D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:56:41 2019, MaxMem= 671088640 cpu: 515.9 elap: 37.9 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 8.72D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670710030 working-precision words and 3270 shell-pairs - IPart= 0 NShTot= 3270 NBatch= 62 AvBLen= 52.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461507 working-precision words and 3387 shell-pairs - PRISM was handed 33461507 working-precision words and 3387 shell-pairs - PRISM was handed 33461507 working-precision words and 3387 shell-pairs - PRISM was handed 33461507 working-precision words and 3387 shell-pairs - PRISM was handed 33461507 working-precision words and 3387 shell-pairs - PRISM was handed 33461507 working-precision words and 3387 shell-pairs - PRISM was handed 33461507 working-precision words and 3387 shell-pairs - PRISM was handed 33461507 working-precision words and 3387 shell-pairs - PRISM was handed 33461507 working-precision words and 3387 shell-pairs - PRISM was handed 33461507 working-precision words and 3387 shell-pairs - PRISM was handed 33461507 working-precision words and 3387 shell-pairs - PRISM was handed 33461507 working-precision words and 3387 shell-pairs - PRISM was handed 33461507 working-precision words and 3387 shell-pairs - PRISM was handed 33461507 working-precision words and 3387 shell-pairs - PRISM was handed 33461507 working-precision words and 3387 shell-pairs - PRISM was handed 33461507 working-precision words and 3387 shell-pairs - PRISM was handed 33461507 working-precision words and 3387 shell-pairs - PRISM was handed 33461507 working-precision words and 3387 shell-pairs - PRISM was handed 33461507 working-precision words and 3387 shell-pairs - PRISM was handed 33461507 working-precision words and 3387 shell-pairs - IPart= 4 NShTot= 181 NBatch= 38 AvBLen= 4.8 - IPart= 0 NShTot= 208 NBatch= 61 AvBLen= 3.4 - IPart= 1 NShTot= 202 NBatch= 57 AvBLen= 3.5 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 13 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 2 NShTot= 194 NBatch= 50 AvBLen= 3.9 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 10 NShTot= 164 NBatch= 27 AvBLen= 6.1 - IPart= 12 NShTot= 157 NBatch= 25 AvBLen= 6.3 - IPart= 6 NShTot= 175 NBatch= 33 AvBLen= 5.3 - IPart= 7 NShTot= 172 NBatch= 30 AvBLen= 5.7 - IPart= 5 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 16 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 15 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 9 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 3 NShTot= 190 NBatch= 47 AvBLen= 4.0 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475533 working-precision words and 3144 shell-pairs - PRISM was handed 33475533 working-precision words and 3144 shell-pairs - PRISM was handed 33475533 working-precision words and 3144 shell-pairs - PRISM was handed 33475533 working-precision words and 3144 shell-pairs - PRISM was handed 33475533 working-precision words and 3144 shell-pairs - PRISM was handed 33475533 working-precision words and 3144 shell-pairs - PRISM was handed 33475533 working-precision words and 3144 shell-pairs - PRISM was handed 33475533 working-precision words and 3144 shell-pairs - PRISM was handed 33475533 working-precision words and 3144 shell-pairs - PRISM was handed 33475533 working-precision words and 3144 shell-pairs - PRISM was handed 33475533 working-precision words and 3144 shell-pairs - PRISM was handed 33475533 working-precision words and 3144 shell-pairs - PRISM was handed 33475533 working-precision words and 3144 shell-pairs - PRISM was handed 33475533 working-precision words and 3144 shell-pairs - PRISM was handed 33475533 working-precision words and 3144 shell-pairs - PRISM was handed 33475533 working-precision words and 3144 shell-pairs - PRISM was handed 33475533 working-precision words and 3144 shell-pairs - PRISM was handed 33475533 working-precision words and 3144 shell-pairs - PRISM was handed 33475533 working-precision words and 3144 shell-pairs - PRISM was handed 33475533 working-precision words and 3144 shell-pairs - IPart= 2 NShTot= 1958 NBatch= 178 AvBLen= 11.0 - IPart= 15 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 13 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 1 NShTot= 2013 NBatch= 183 AvBLen= 11.0 - IPart= 3 NShTot= 1925 NBatch= 175 AvBLen= 11.0 - IPart= 17 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 14 NShTot= 1617 NBatch= 147 AvBLen= 11.0 - IPart= 9 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 16 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 5 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 8 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 19 NShTot= 1507 NBatch= 137 AvBLen= 11.0 - IPart= 0 NShTot= 2079 NBatch= 189 AvBLen= 11.0 - IPart= 11 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 4 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 12 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 18 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 6 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 7 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.417528089474D-01 Y= 4.626883513253D-01 Z= 3.418426522680D-01 - I= 1 X= -7.310403776059D-01 Y= 2.561807392260D+00 Z= 9.312995720782D+00 - I= 2 X= -2.417414043782D+00 Y= -4.883780153636D+00 Z= -1.025766257504D+01 - I= 3 X= 2.465609895315D+00 Y= 2.508223660077D+00 Z= -6.141293980177D-01 - I= 4 X= 2.700964216282D+00 Y= -2.166069462784D+00 Z= 6.690828063715D-01 - I= 5 X= 2.602149027925D+00 Y= 1.422587182396D+00 Z= -8.466776408267D-01 - I= 6 X= -7.440614485104D-01 Y= 1.915982550180D+00 Z= 1.977917439403D+00 - I= 7 X= -1.405853853332D+00 Y= 7.413042553990D-01 Z= -2.290787752006D+00 - I= 8 X= 2.050840729514D+00 Y= -6.534379947830D-01 Z= 2.056490005853D+00 - I= 9 X= 1.092928068023D+00 Y= -1.899685267544D+00 Z= -2.010231991595D+00 - I= 10 X= -3.632991149761D+00 Y= 2.047210162099D+00 Z= 8.716419594547D-01 - I= 11 X= -1.981131064067D+00 Y= -1.594142323665D+00 Z= 1.131361425616D+00 - Leave Link 701 at Thu May 23 14:56:41 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:56:41 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732323 working-precision words and 3273 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5357901 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471436 working-precision words and 3273 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471436 working-precision words and 3273 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471436 working-precision words and 3273 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471436 working-precision words and 3273 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471436 working-precision words and 3273 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471436 working-precision words and 3273 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471436 working-precision words and 3273 shell-pairs - PrismC was handed 33471436 working-precision words and 3273 shell-pairs - PrismC was handed 33471436 working-precision words and 3273 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471436 working-precision words and 3273 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471436 working-precision words and 3273 shell-pairs - PrismC was handed 33471436 working-precision words and 3273 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471436 working-precision words and 3273 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471436 working-precision words and 3273 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471436 working-precision words and 3273 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471436 working-precision words and 3273 shell-pairs - PrismC was handed 33471436 working-precision words and 3273 shell-pairs - PrismC was handed 33471436 working-precision words and 3273 shell-pairs - PrismC was handed 33471436 working-precision words and 3273 shell-pairs - PrismC was handed 33471436 working-precision words and 3273 shell-pairs - IPart= 5 NShTot= 237951 NShNF= 237951 NShFF= 0 MinMC= 7 - NShCPU= 237951 NBCPU= 5520 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 227478 NShNF= 227478 NShFF= 0 MinMC= 7 - NShCPU= 227478 NBCPU= 4698 AvBCPU= 48.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 268927 NShNF= 268927 NShFF= 0 MinMC= 7 - NShCPU= 268927 NBCPU= 5902 AvBCPU= 45.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 233917 NShNF= 233917 NShFF= 0 MinMC= 7 - NShCPU= 233917 NBCPU= 4938 AvBCPU= 47.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 201494 NShNF= 201494 NShFF= 0 MinMC= 7 - NShCPU= 201494 NBCPU= 4635 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 183587 NShNF= 183587 NShFF= 0 MinMC= 7 - NShCPU= 183587 NBCPU= 4586 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 171052 NShNF= 171052 NShFF= 0 MinMC= 7 - NShCPU= 171052 NBCPU= 4409 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 162835 NShNF= 162835 NShFF= 0 MinMC= 7 - NShCPU= 162835 NBCPU= 3964 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 240275 NShNF= 240275 NShFF= 0 MinMC= 7 - NShCPU= 240275 NBCPU= 5528 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 196518 NShNF= 196518 NShFF= 0 MinMC= 7 - NShCPU= 196518 NBCPU= 4672 AvBCPU= 42.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 188365 NShNF= 188365 NShFF= 0 MinMC= 7 - NShCPU= 188365 NBCPU= 5446 AvBCPU= 34.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 194761 NShNF= 194761 NShFF= 0 MinMC= 7 - NShCPU= 194761 NBCPU= 4473 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 207901 NShNF= 207901 NShFF= 0 MinMC= 7 - NShCPU= 207901 NBCPU= 4976 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 182224 NShNF= 182224 NShFF= 0 MinMC= 7 - NShCPU= 182224 NBCPU= 4313 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 234547 NShNF= 234547 NShFF= 0 MinMC= 7 - NShCPU= 234547 NBCPU= 4817 AvBCPU= 48.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 195610 NShNF= 195610 NShFF= 0 MinMC= 7 - NShCPU= 195610 NBCPU= 4868 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 225153 NShNF= 225153 NShFF= 0 MinMC= 7 - NShCPU= 225153 NBCPU= 5502 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 206230 NShNF= 206230 NShFF= 0 MinMC= 7 - NShCPU= 206230 NBCPU= 5414 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 272879 NShNF= 272879 NShFF= 0 MinMC= 7 - NShCPU= 272879 NBCPU= 5884 AvBCPU= 46.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 225305 NShNF= 225305 NShFF= 0 MinMC= 7 - NShCPU= 225305 NBCPU= 5492 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5767169 LenVP= 33471437 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 13 11412 of 12558 points in 11 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10451 of 11512 points in 10 batches and 84 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 9629 of 11076 points in 13 batches and 92 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 12468 of 14244 points in 15 batches and 87 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 11830 of 13450 points in 11 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10875 of 11652 points in 12 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 9488 of 10120 points in 9 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10696 of 11814 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10507 of 11610 points in 11 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 12025 of 13310 points in 12 batches and 73 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 11880 of 12888 points in 12 batches and 91 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 12517 of 13872 points in 12 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 9791 of 10458 points in 8 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 10116 of 10662 points in 11 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 9815 of 10536 points in 10 batches and 50 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 13664 of 15044 points in 13 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10462 of 10704 points in 9 batches and 39 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 9429 of 10058 points in 10 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 13824 of 16230 points in 16 batches and 65 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 14372 of 15558 points in 14 batches and 92 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.417528089474D-01 Y= 4.626883513253D-01 Z= 3.418426522680D-01 - I= 1 X= -6.867474212835D-04 Y= 3.571495516304D-04 Z= -2.083488389601D-04 - I= 2 X= 3.351701990666D-04 Y= -2.855591220570D-04 Z= -1.452501924337D-04 - I= 3 X= 5.601960326751D-04 Y= 3.409004383146D-04 Z= -8.595023016300D-05 - I= 4 X= -3.283327603261D-04 Y= -7.306198029466D-05 Z= -7.465686318496D-04 - I= 5 X= 8.404281849606D-05 Y= -4.501429811010D-05 Z= 1.247160389509D-04 - I= 6 X= -2.722241522597D-04 Y= -4.837863113782D-05 Z= 6.754745192827D-05 - I= 7 X= 3.992024054233D-05 Y= -7.197197588515D-05 Z= 6.777290068216D-05 - I= 8 X= 4.300618962194D-05 Y= 5.178509400816D-05 Z= -3.951537892588D-05 - I= 9 X= -1.936447592343D-05 Y= -9.576399381461D-05 Z= 6.945071286379D-05 - I= 10 X= 3.796102794684D-05 Y= -1.994980179676D-05 Z= 3.861592618168D-04 - I= 11 X= 2.063723014523D-04 Y= -1.101352808250D-04 Z= 5.099869060836D-04 - Leave Link 703 at Thu May 23 14:56:46 2019, MaxMem= 671088640 cpu: 85.3 elap: 4.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.41752809D-01 4.62688351D-01 3.41842652D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000686747 0.000357150 -0.000208349 - 2 8 0.000335170 -0.000285559 -0.000145250 - 3 6 0.000560196 0.000340900 -0.000085950 - 4 6 -0.000328333 -0.000073062 -0.000746569 - 5 1 0.000084043 -0.000045014 0.000124716 - 6 1 -0.000272224 -0.000048379 0.000067547 - 7 1 0.000039920 -0.000071972 0.000067773 - 8 1 0.000043006 0.000051785 -0.000039515 - 9 1 -0.000019364 -0.000095764 0.000069451 - 10 1 0.000037961 -0.000019950 0.000386159 - 11 1 0.000206372 -0.000110135 0.000509987 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000746569 RMS 0.000278999 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000550576 -0.000296255 0.000501684 - 2 8 0.000273035 -0.000099964 -0.000361165 - 3 6 0.000631425 -0.000013904 0.000196289 - 4 6 -0.000240565 -0.000782488 -0.000018599 - 5 1 0.000054697 0.000134647 -0.000059346 - 6 1 -0.000282152 0.000031987 0.000019389 - 7 1 0.000012882 0.000072563 -0.000077042 - 8 1 0.000058672 -0.000033782 0.000038847 - 9 1 -0.000050093 0.000066643 -0.000086130 - 10 1 -0.000016327 0.000387884 -0.000015403 - 11 1 0.000109003 0.000532668 -0.000138525 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000782488 RMS 0.000278999 - Final forces over variables, Energy=-2.30712109D+02: - 2.42966452D-04 2.34509691D-05 3.69883196D-04 4.87197615D-04 - -3.82652927D-05-5.30446442D-05-5.01729557D-04 5.00043970D-05 - -4.86695695D-05 8.90736084D-04-7.53324117D-05 3.21095804D-04 - -3.15995540D-04-1.57297024D-04 4.86428984D-04 4.90738709D-04 - -4.32103659D-04-3.46748592D-04-7.61475974D-05-8.82502746D-04 - -3.07473566D-04 2.81034098D-03 2.49740512D-04-9.91801600D-04 - -9.70060869D-04 3.86837247D-03-3.46460985D-04 6.41769059D-04 - 3.49748861D-04-4.84221294D-05 4.36091764D-04 8.02631007D-06 - 2.74604362D-04 7.59118255D-04 3.31052801D-04-2.59991772D-04 - 2.24522121D-04-2.03543332D-04 3.65412444D-04 3.83828608D-04 - -3.37578958D-04 - Leave Link 716 at Thu May 23 14:56:46 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000751966 RMS 0.000239286 - Search for a saddle point. - Step number 97 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 86 96 97 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00117 0.00042 0.00137 0.00174 0.00403 - Eigenvalues --- 0.01708 0.02920 0.03753 0.04523 0.04572 - Eigenvalues --- 0.04805 0.09065 0.11535 0.11920 0.13524 - Eigenvalues --- 0.14971 0.16187 0.17516 0.29857 0.33734 - Eigenvalues --- 0.33923 0.34303 0.34907 0.35161 0.36662 - Eigenvalues --- 0.48889 0.53097 - Eigenvectors required to have negative eigenvalues: - D1 D3 D13 D14 D15 - 1 -0.67869 -0.63136 0.21024 0.20005 0.19718 - A16 D2 D9 D6 D12 - 1 0.06935 0.04279 -0.03754 -0.03742 -0.03732 - RFO step: Lambda0=3.067979177D-05 Lambda=-1.54313029D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.05151962 RMS(Int)= 0.01945083 - Iteration 2 RMS(Cart)= 0.00719404 RMS(Int)= 0.00063485 - Iteration 3 RMS(Cart)= 0.00008211 RMS(Int)= 0.00029105 - Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00029105 - ITry= 1 IFail=0 DXMaxC= 1.35D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47304 -0.00028 0.00000 -0.00022 -0.00022 2.47282 - R2 1.83733 0.00003 0.00000 0.00008 0.00008 1.83741 - R3 5.20470 -0.00030 0.00000 -0.13448 -0.13448 5.07022 - R4 2.87915 -0.00008 0.00000 -0.00014 -0.00014 2.87901 - R5 2.05960 -0.00002 0.00000 0.00016 0.00016 2.05976 - R6 2.06010 -0.00012 0.00000 -0.00061 -0.00061 2.05949 - R7 2.05874 0.00009 0.00000 0.00026 0.00026 2.05900 - R8 2.06005 0.00000 0.00000 -0.00031 -0.00031 2.05975 - R9 2.05906 0.00001 0.00000 0.00022 0.00022 2.05928 - R10 2.05797 -0.00029 0.00000 -0.00024 -0.00024 2.05773 - A1 1.84797 -0.00055 0.00000 -0.00505 -0.00614 1.84183 - A2 1.32894 0.00039 0.00000 0.02311 0.02203 1.35097 - A3 3.10497 0.00017 0.00000 -0.02116 -0.02206 3.08291 - A4 1.94413 0.00007 0.00000 0.00022 0.00022 1.94435 - A5 1.93753 0.00011 0.00000 0.00129 0.00129 1.93883 - A6 1.93477 0.00006 0.00000 0.00007 0.00007 1.93484 - A7 1.88341 -0.00013 0.00000 -0.00171 -0.00171 1.88170 - A8 1.88516 -0.00012 0.00000 -0.00132 -0.00132 1.88384 - A9 1.87628 -0.00001 0.00000 0.00137 0.00137 1.87765 - A10 1.93949 0.00036 0.00000 0.00293 0.00294 1.94242 - A11 1.94215 -0.00010 0.00000 -0.00261 -0.00261 1.93953 - A12 1.93703 -0.00066 0.00000 -0.00285 -0.00285 1.93418 - A13 1.87931 -0.00003 0.00000 0.00050 0.00051 1.87982 - A14 1.88333 0.00025 0.00000 0.00294 0.00294 1.88627 - A15 1.87989 0.00021 0.00000 -0.00078 -0.00079 1.87911 - A16 2.19662 -0.00075 0.00000 -0.00196 -0.00196 2.19466 - D1 2.87228 0.00004 0.00000 -0.24437 -0.24468 2.62760 - D2 1.50324 -0.00005 0.00000 0.12163 0.12129 1.62453 - D3 -1.90509 -0.00003 0.00000 -0.11913 -0.11879 -2.02387 - D4 0.99622 0.00009 0.00000 0.04287 0.04286 1.03909 - D5 -1.09793 -0.00004 0.00000 0.04200 0.04201 -1.05592 - D6 3.09202 0.00020 0.00000 0.04663 0.04663 3.13865 - D7 -1.10313 0.00013 0.00000 0.04401 0.04401 -1.05911 - D8 3.08591 0.00000 0.00000 0.04315 0.04315 3.12906 - D9 0.99267 0.00024 0.00000 0.04778 0.04777 1.04045 - D10 3.09592 0.00003 0.00000 0.04139 0.04139 3.13731 - D11 1.00177 -0.00010 0.00000 0.04053 0.04053 1.04230 - D12 -1.09147 0.00014 0.00000 0.04516 0.04516 -1.04631 - D13 0.09183 -0.00034 0.00000 -0.11704 -0.11704 -0.02521 - D14 2.22072 -0.00014 0.00000 -0.11326 -0.11326 2.10747 - D15 -2.03811 0.00006 0.00000 -0.11156 -0.11156 -2.14967 - Item Value Threshold Converged? - Maximum Force 0.000752 0.000450 NO - RMS Force 0.000239 0.000300 YES - Maximum Displacement 0.135156 0.001800 NO - RMS Displacement 0.050593 0.001200 NO - Predicted change in Energy=-7.140934D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:56:46 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.444078 -0.329008 -0.601900 - 2 8 0 1.418141 0.856118 -0.047708 - 3 6 0 -1.817098 0.013505 -0.394109 - 4 6 0 -1.568393 -0.417444 1.045854 - 5 1 0 -2.878272 0.175354 -0.583226 - 6 1 0 -1.464827 -0.742175 -1.095958 - 7 1 0 -1.291107 0.941121 -0.617803 - 8 1 0 -2.095067 -1.342901 1.278617 - 9 1 0 -1.908930 0.343259 1.747896 - 10 1 0 2.161185 -0.294129 -1.257596 - 11 1 0 -0.506330 -0.579273 1.223479 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308559 0.000000 - 3 C 3.285690 3.361066 0.000000 - 4 C 3.434806 3.425963 1.523504 0.000000 - 5 H 4.351717 4.382852 1.089978 2.172808 0.000000 - 6 H 2.979350 3.459029 1.089835 2.168764 1.761415 - 7 H 3.015745 2.769884 1.089577 2.165720 1.762580 - 8 H 4.133989 4.351719 2.171432 1.089970 2.526849 - 9 H 4.149235 3.815314 2.169183 1.089723 2.530207 - 10 H 0.972315 1.827296 4.082522 4.385298 5.106008 - 11 H 2.683046 2.716589 2.164738 1.088906 3.075671 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758493 0.000000 - 8 H 2.529166 3.075633 0.000000 - 9 H 3.076183 2.517078 1.760115 0.000000 - 10 H 3.657162 3.722029 5.064384 5.099518 0.000000 - 11 H 2.514964 2.513522 1.763591 1.758796 3.654132 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.28D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.633018 0.185310 0.556456 - 2 8 0 -1.632467 -0.332876 -0.645131 - 3 6 0 1.513552 0.760790 -0.194330 - 4 6 0 1.666291 -0.702070 0.202879 - 5 1 0 2.470908 1.198036 -0.477767 - 6 1 0 1.108269 1.350109 0.627977 - 7 1 0 0.833964 0.864334 -1.039679 - 8 1 0 2.348376 -0.814236 1.045621 - 9 1 0 2.059660 -1.294300 -0.622967 - 10 1 0 -2.481753 0.652633 0.638028 - 11 1 0 0.705392 -1.128364 0.486891 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7446597 2.7127876 2.6141419 - Leave Link 202 at Thu May 23 14:56:46 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.0224602723 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:56:46 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:56:46 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:56:46 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999987 -0.004377 -0.002244 0.001480 Ang= -0.59 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652859233630 - Leave Link 401 at Thu May 23 14:56:47 2019, MaxMem= 671088640 cpu: 12.9 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.709163324718 - DIIS: error= 2.88D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.709163324718 IErMin= 1 ErrMin= 2.88D-03 - ErrMax= 2.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-03 BMatP= 8.41D-03 - IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.73D-04 MaxDP=4.46D-03 OVMax= 1.51D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711955899718 Delta-E= -0.002792575000 Rises=F Damp=F - DIIS: error= 7.25D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711955899718 IErMin= 2 ErrMin= 7.25D-04 - ErrMax= 7.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-04 BMatP= 8.41D-03 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.25D-03 - Coeff-Com: -0.143D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.142D+00 0.114D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.48D-05 MaxDP=1.41D-03 DE=-2.79D-03 OVMax= 5.52D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712108988467 Delta-E= -0.000153088749 Rises=F Damp=F - DIIS: error= 5.90D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712108988467 IErMin= 3 ErrMin= 5.90D-04 - ErrMax= 5.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 3.14D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.90D-03 - Coeff-Com: -0.798D-01 0.513D+00 0.567D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.794D-01 0.510D+00 0.569D+00 - Gap= 0.433 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.68D-05 MaxDP=6.64D-04 DE=-1.53D-04 OVMax= 2.46D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.712130314706 Delta-E= -0.000021326239 Rises=F Damp=F - DIIS: error= 2.38D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712130314706 IErMin= 4 ErrMin= 2.38D-04 - ErrMax= 2.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 1.36D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 - Coeff-Com: 0.781D-02-0.133D+00 0.299D+00 0.826D+00 - Coeff-En: 0.000D+00 0.000D+00 0.682D-01 0.932D+00 - Coeff: 0.779D-02-0.133D+00 0.299D+00 0.826D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.07D-05 MaxDP=3.38D-04 DE=-2.13D-05 OVMax= 1.74D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.712138021694 Delta-E= -0.000007706988 Rises=F Damp=F - DIIS: error= 4.38D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712138021694 IErMin= 5 ErrMin= 4.38D-05 - ErrMax= 4.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-07 BMatP= 2.98D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.616D-02-0.546D-01 0.191D-01 0.151D+00 0.878D+00 - Coeff: 0.616D-02-0.546D-01 0.191D-01 0.151D+00 0.878D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.72D-06 MaxDP=1.50D-04 DE=-7.71D-06 OVMax= 1.08D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.712180746680 Delta-E= -0.000042724987 Rises=F Damp=F - DIIS: error= 4.70D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712180746680 IErMin= 1 ErrMin= 4.70D-05 - ErrMax= 4.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 1.63D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.72D-06 MaxDP=1.50D-04 DE=-4.27D-05 OVMax= 9.52D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712181664258 Delta-E= -0.000000917578 Rises=F Damp=F - DIIS: error= 3.61D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712181664258 IErMin= 2 ErrMin= 3.61D-05 - ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 1.63D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.440D-01 0.104D+01 - Coeff: -0.440D-01 0.104D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.78D-06 MaxDP=1.42D-04 DE=-9.18D-07 OVMax= 8.77D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712182127068 Delta-E= -0.000000462810 Rises=F Damp=F - DIIS: error= 3.23D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712182127068 IErMin= 3 ErrMin= 3.23D-05 - ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 2.60D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.813D-01 0.320D+00 0.762D+00 - Coeff: -0.813D-01 0.320D+00 0.762D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.81D-06 MaxDP=8.22D-05 DE=-4.63D-07 OVMax= 6.19D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712182411775 Delta-E= -0.000000284707 Rises=F Damp=F - DIIS: error= 2.96D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712182411775 IErMin= 4 ErrMin= 2.96D-05 - ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.80D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.766D-01-0.103D+01-0.550D+00 0.250D+01 - Coeff: 0.766D-01-0.103D+01-0.550D+00 0.250D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.16D-06 MaxDP=3.10D-04 DE=-2.85D-07 OVMax= 2.15D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712183148824 Delta-E= -0.000000737049 Rises=F Damp=F - DIIS: error= 1.94D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712183148824 IErMin= 5 ErrMin= 1.94D-05 - ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 1.19D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.681D-01-0.608D+00-0.577D+00 0.117D+01 0.948D+00 - Coeff: 0.681D-01-0.608D+00-0.577D+00 0.117D+01 0.948D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.66D-06 MaxDP=1.76D-04 DE=-7.37D-07 OVMax= 1.28D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712183426474 Delta-E= -0.000000277649 Rises=F Damp=F - DIIS: error= 1.30D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712183426474 IErMin= 6 ErrMin= 1.30D-05 - ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 6.21D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.224D-01 0.546D+00 0.720D-01-0.159D+01 0.745D+00 0.125D+01 - Coeff: -0.224D-01 0.546D+00 0.720D-01-0.159D+01 0.745D+00 0.125D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.93D-06 MaxDP=2.41D-04 DE=-2.78D-07 OVMax= 1.73D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712183612824 Delta-E= -0.000000186350 Rises=F Damp=F - DIIS: error= 3.62D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712183612824 IErMin= 7 ErrMin= 3.62D-06 - ErrMax= 3.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-09 BMatP= 3.45D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.152D-01 0.225D+00 0.101D+00-0.532D+00-0.342D-01 0.270D+00 - Coeff-Com: 0.985D+00 - Coeff: -0.152D-01 0.225D+00 0.101D+00-0.532D+00-0.342D-01 0.270D+00 - Coeff: 0.985D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.25D-06 MaxDP=5.94D-05 DE=-1.86D-07 OVMax= 4.36D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712183625452 Delta-E= -0.000000012628 Rises=F Damp=F - DIIS: error= 1.45D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712183625452 IErMin= 8 ErrMin= 1.45D-06 - ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-10 BMatP= 3.59D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.344D-03-0.456D-01 0.945D-02 0.181D+00-0.170D+00-0.175D+00 - Coeff-Com: 0.232D+00 0.969D+00 - Coeff: -0.344D-03-0.456D-01 0.945D-02 0.181D+00-0.170D+00-0.175D+00 - Coeff: 0.232D+00 0.969D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.47D-07 MaxDP=1.70D-05 DE=-1.26D-08 OVMax= 1.19D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712183626506 Delta-E= -0.000000001054 Rises=F Damp=F - DIIS: error= 5.06D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712183626506 IErMin= 9 ErrMin= 5.06D-07 - ErrMax= 5.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 6.40D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.243D-02-0.502D-01-0.142D-01 0.141D+00-0.467D-01-0.842D-01 - Coeff-Com: -0.104D+00 0.251D+00 0.905D+00 - Coeff: 0.243D-02-0.502D-01-0.142D-01 0.141D+00-0.467D-01-0.842D-01 - Coeff: -0.104D+00 0.251D+00 0.905D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.97D-08 MaxDP=2.40D-06 DE=-1.05D-09 OVMax= 1.35D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712183626575 Delta-E= -0.000000000069 Rises=F Damp=F - DIIS: error= 1.26D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712183626575 IErMin=10 ErrMin= 1.26D-07 - ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-12 BMatP= 1.04D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.422D-04 0.703D-02-0.186D-03-0.270D-01 0.209D-01 0.302D-01 - Coeff-Com: -0.317D-01-0.148D+00-0.102D-01 0.116D+01 - Coeff: -0.422D-04 0.703D-02-0.186D-03-0.270D-01 0.209D-01 0.302D-01 - Coeff: -0.317D-01-0.148D+00-0.102D-01 0.116D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.54D-08 MaxDP=4.90D-07 DE=-6.90D-11 OVMax= 3.25D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.712183626587 Delta-E= -0.000000000012 Rises=F Damp=F - DIIS: error= 4.47D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712183626587 IErMin=11 ErrMin= 4.47D-08 - ErrMax= 4.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-13 BMatP= 9.67D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.189D-03 0.486D-02 0.627D-03-0.145D-01 0.579D-02 0.122D-01 - Coeff-Com: 0.450D-02-0.358D-01-0.821D-01 0.126D+00 0.979D+00 - Coeff: -0.189D-03 0.486D-02 0.627D-03-0.145D-01 0.579D-02 0.122D-01 - Coeff: 0.450D-02-0.358D-01-0.821D-01 0.126D+00 0.979D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.73D-09 MaxDP=1.18D-07 DE=-1.19D-11 OVMax= 5.20D-07 - - SCF Done: E(UM062X) = -230.712183627 A.U. after 16 cycles - NFock= 16 Conv=0.37D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294980979067D+02 PE=-7.851817244101D+02 EE= 2.029489826044D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:57:25 2019, MaxMem= 671088640 cpu: 528.5 elap: 38.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.73D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709492 working-precision words and 3274 shell-pairs - IPart= 0 NShTot= 3274 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461341 working-precision words and 3387 shell-pairs - PRISM was handed 33461341 working-precision words and 3387 shell-pairs - PRISM was handed 33461341 working-precision words and 3387 shell-pairs - PRISM was handed 33461341 working-precision words and 3387 shell-pairs - PRISM was handed 33461341 working-precision words and 3387 shell-pairs - PRISM was handed 33461341 working-precision words and 3387 shell-pairs - PRISM was handed 33461341 working-precision words and 3387 shell-pairs - PRISM was handed 33461341 working-precision words and 3387 shell-pairs - PRISM was handed 33461341 working-precision words and 3387 shell-pairs - PRISM was handed 33461341 working-precision words and 3387 shell-pairs - PRISM was handed 33461341 working-precision words and 3387 shell-pairs - PRISM was handed 33461341 working-precision words and 3387 shell-pairs - PRISM was handed 33461341 working-precision words and 3387 shell-pairs - PRISM was handed 33461341 working-precision words and 3387 shell-pairs - PRISM was handed 33461341 working-precision words and 3387 shell-pairs - PRISM was handed 33461341 working-precision words and 3387 shell-pairs - PRISM was handed 33461341 working-precision words and 3387 shell-pairs - PRISM was handed 33461341 working-precision words and 3387 shell-pairs - PRISM was handed 33461341 working-precision words and 3387 shell-pairs - PRISM was handed 33461341 working-precision words and 3387 shell-pairs - IPart= 1 NShTot= 204 NBatch= 58 AvBLen= 3.5 - IPart= 0 NShTot= 208 NBatch= 62 AvBLen= 3.4 - IPart= 3 NShTot= 190 NBatch= 47 AvBLen= 4.0 - IPart= 7 NShTot= 172 NBatch= 31 AvBLen= 5.5 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 9 NShTot= 167 NBatch= 28 AvBLen= 6.0 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 5 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 16 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 10 NShTot= 164 NBatch= 26 AvBLen= 6.3 - IPart= 12 NShTot= 158 NBatch= 25 AvBLen= 6.3 - IPart= 14 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 6 NShTot= 178 NBatch= 36 AvBLen= 4.9 - IPart= 4 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 15 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 13 NShTot= 155 NBatch= 24 AvBLen= 6.5 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - PRISM was handed 33475176 working-precision words and 3159 shell-pairs - IPart= 1 NShTot= 2046 NBatch= 186 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 4 NShTot= 1826 NBatch= 166 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 0 NShTot= 2123 NBatch= 193 AvBLen= 11.0 - IPart= 3 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 7 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 16 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 19 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 17 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 18 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 14 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 8 NShTot= 1738 NBatch= 158 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 13 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 11 NShTot= 1661 NBatch= 151 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.168218223934D-01 Y= 4.640772802336D-01 Z= 3.831211574075D-01 - I= 1 X= -2.569283643334D-01 Y= 2.393307079467D+00 Z= 9.234789190088D+00 - I= 2 X= -3.037456351919D+00 Y= -4.721777224540D+00 Z= -1.034464080300D+01 - I= 3 X= 2.497216544223D+00 Y= 2.498789091591D+00 Z= -6.303163821246D-01 - I= 4 X= 2.770564057234D+00 Y= -2.176790258415D+00 Z= 6.768602802855D-01 - I= 5 X= 2.618852947490D+00 Y= 1.438501021955D+00 Z= -7.886468718671D-01 - I= 6 X= -7.751723454849D-01 Y= 1.916004184963D+00 Z= 1.960908091125D+00 - I= 7 X= -1.358686537263D+00 Y= 7.446024137112D-01 Z= -2.332603225932D+00 - I= 8 X= 1.928779568091D+00 Y= -6.597323050833D-01 Z= 2.173486779187D+00 - I= 9 X= 1.245440426467D+00 Y= -1.856494729154D+00 Z= -1.969014934399D+00 - I= 10 X= -3.602743281391D+00 Y= 2.080904838702D+00 Z= 1.093305027132D+00 - I= 11 X= -2.029866663114D+00 Y= -1.657314113196D+00 Z= 9.258728495047D-01 - Leave Link 701 at Thu May 23 14:57:26 2019, MaxMem= 671088640 cpu: 5.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:57:26 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670732018 working-precision words and 3276 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5367726 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471276 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471276 working-precision words and 3276 shell-pairs - PrismC was handed 33471276 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471276 working-precision words and 3276 shell-pairs - PrismC was handed 33471276 working-precision words and 3276 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471276 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471276 working-precision words and 3276 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471276 working-precision words and 3276 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471276 working-precision words and 3276 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471276 working-precision words and 3276 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471276 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471276 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471276 working-precision words and 3276 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471276 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471276 working-precision words and 3276 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471276 working-precision words and 3276 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471276 working-precision words and 3276 shell-pairs - PrismC was handed 33471276 working-precision words and 3276 shell-pairs - PrismC was handed 33471276 working-precision words and 3276 shell-pairs - PrismC was handed 33471276 working-precision words and 3276 shell-pairs - IPart= 4 NShTot= 190243 NShNF= 190243 NShFF= 0 MinMC= 7 - NShCPU= 190243 NBCPU= 4376 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 309467 NShNF= 309467 NShFF= 0 MinMC= 7 - NShCPU= 309467 NBCPU= 7014 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 241370 NShNF= 241370 NShFF= 0 MinMC= 7 - NShCPU= 241370 NBCPU= 5229 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 185741 NShNF= 185741 NShFF= 0 MinMC= 7 - NShCPU= 185741 NBCPU= 4364 AvBCPU= 42.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 217513 NShNF= 217513 NShFF= 0 MinMC= 7 - NShCPU= 217513 NBCPU= 4810 AvBCPU= 45.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 320003 NShNF= 320003 NShFF= 0 MinMC= 7 - NShCPU= 320003 NBCPU= 7029 AvBCPU= 45.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 183076 NShNF= 183076 NShFF= 0 MinMC= 7 - NShCPU= 183076 NBCPU= 4754 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 191604 NShNF= 191604 NShFF= 0 MinMC= 7 - NShCPU= 191604 NBCPU= 4459 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 250748 NShNF= 250748 NShFF= 0 MinMC= 7 - NShCPU= 250748 NBCPU= 5717 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 250527 NShNF= 250527 NShFF= 0 MinMC= 7 - NShCPU= 250527 NBCPU= 5470 AvBCPU= 45.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 194543 NShNF= 194543 NShFF= 0 MinMC= 7 - NShCPU= 194543 NBCPU= 5070 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 293787 NShNF= 293787 NShFF= 0 MinMC= 7 - NShCPU= 293787 NBCPU= 5967 AvBCPU= 49.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 172244 NShNF= 172244 NShFF= 0 MinMC= 7 - NShCPU= 172244 NBCPU= 4249 AvBCPU= 40.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 160298 NShNF= 160298 NShFF= 0 MinMC= 7 - NShCPU= 160298 NBCPU= 4243 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 188547 NShNF= 188547 NShFF= 0 MinMC= 7 - NShCPU= 188547 NBCPU= 4004 AvBCPU= 47.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 195202 NShNF= 195202 NShFF= 0 MinMC= 7 - NShCPU= 195202 NBCPU= 4626 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 173861 NShNF= 173861 NShFF= 0 MinMC= 7 - NShCPU= 173861 NBCPU= 4791 AvBCPU= 36.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 213930 NShNF= 213930 NShFF= 0 MinMC= 7 - NShCPU= 213930 NBCPU= 5309 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 193588 NShNF= 193588 NShFF= 0 MinMC= 7 - NShCPU= 193588 NBCPU= 5137 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 165569 NShNF= 165569 NShFF= 0 MinMC= 7 - NShCPU= 165569 NBCPU= 4409 AvBCPU= 37.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5775361 LenVP= 33471277 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 1 10782 of 12838 points in 14 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 8628 of 9496 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11357 of 12572 points in 11 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10617 of 11540 points in 9 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10184 of 10908 points in 9 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 10182 of 11294 points in 13 batches and 91 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9412 of 10872 points in 12 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 12473 of 14308 points in 13 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 13482 of 13746 points in 11 batches and 46 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 11310 of 12256 points in 13 batches and 89 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 10499 of 11160 points in 9 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 12975 of 14250 points in 13 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 10445 of 11652 points in 12 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 11310 of 12678 points in 11 batches and 74 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 11328 of 11876 points in 10 batches and 53 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 10063 of 11140 points in 10 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 11188 of 12460 points in 13 batches and 88 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10665 of 11764 points in 11 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 16148 of 18016 points in 16 batches and 82 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 12105 of 12530 points in 10 batches and 51 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.168218223934D-01 Y= 4.640772802336D-01 Z= 3.831211574075D-01 - I= 1 X= 3.928053586393D-04 Y= 9.786311466531D-05 Z= 8.645457322842D-05 - I= 2 X= -3.069719917885D-04 Y= 1.444607315255D-04 Z= 2.760173160414D-04 - I= 3 X= -3.246325745998D-05 Y= 1.112233086702D-04 Z= 1.458736786808D-05 - I= 4 X= 5.279649152268D-05 Y= -1.248886712903D-04 Z= -6.143541194414D-05 - I= 5 X= -1.176039166939D-06 Y= 6.383428861723D-06 Z= 2.458266498495D-05 - I= 6 X= 1.976605258491D-05 Y= -1.822422565212D-05 Z= -1.643355711511D-07 - I= 7 X= 3.618849688025D-05 Y= -8.781212137765D-06 Z= -6.750933652100D-07 - I= 8 X= 1.563855157194D-05 Y= -4.379321360637D-05 Z= -1.596558409611D-05 - I= 9 X= -6.953903760154D-06 Y= 1.694343733183D-05 Z= -1.679290499257D-05 - I= 10 X= -1.614502523570D-04 Y= -2.278674815903D-04 Z= -3.751981078974D-04 - I= 11 X= -8.179506686190D-06 Y= 4.668078313275D-05 Z= 6.858951585553D-05 - Leave Link 703 at Thu May 23 14:57:30 2019, MaxMem= 671088640 cpu: 83.6 elap: 4.2 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.16821822D-01 4.64077280D-01 3.83121157D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000392805 0.000097863 0.000086455 - 2 8 -0.000306972 0.000144461 0.000276017 - 3 6 -0.000032463 0.000111223 0.000014587 - 4 6 0.000052796 -0.000124889 -0.000061435 - 5 1 -0.000001176 0.000006383 0.000024583 - 6 1 0.000019766 -0.000018224 -0.000000164 - 7 1 0.000036188 -0.000008781 -0.000000675 - 8 1 0.000015639 -0.000043793 -0.000015966 - 9 1 -0.000006954 0.000016943 -0.000016793 - 10 1 -0.000161450 -0.000227867 -0.000375198 - 11 1 -0.000008180 0.000046681 0.000068590 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000392805 RMS 0.000138163 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000391048 0.000135575 0.000006940 - 2 8 -0.000295608 0.000232084 0.000223694 - 3 6 -0.000006709 0.000008932 0.000116243 - 4 6 0.000028843 -0.000052577 -0.000136245 - 5 1 -0.000002653 0.000024145 0.000007513 - 6 1 0.000014746 0.000002620 -0.000022328 - 7 1 0.000032873 0.000004135 -0.000017013 - 8 1 0.000006656 -0.000013280 -0.000046868 - 9 1 -0.000000611 -0.000017753 0.000017375 - 10 1 -0.000163307 -0.000390268 -0.000199461 - 11 1 -0.000005277 0.000066390 0.000050151 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000391048 RMS 0.000138163 - Final forces over variables, Energy=-2.30712184D+02: - -2.75093691D-04 3.10641920D-05-2.98672460D-04-8.09347980D-05 - -1.98781390D-05-1.23744593D-04 8.62012081D-05 3.79322664D-06 - 7.88185957D-06-2.88776354D-04-5.45573521D-04 3.85965909D-04 - 1.65810526D-04 7.16767477D-05 1.06517628D-04 6.36902159D-05 - -1.28177352D-04-1.18278555D-04-8.59440032D-06 3.56695092D-04 - -9.99657979D-05-6.58628942D-04-3.49976227D-05 2.50979935D-04 - 2.09827168D-04-7.51965881D-04 3.79869319D-05-5.18946538D-05 - -3.06844777D-05 8.81746202D-05-4.03706877D-05 2.02598805D-04 - 1.30178975D-04 1.63366726D-06 2.44603160D-04 2.95546358D-05 - -9.89906721D-05 1.43978821D-04-3.35448540D-04-1.38441580D-04 - 5.74136950D-05 - Leave Link 716 at Thu May 23 14:57:30 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000455275 RMS 0.000120242 - Search for a saddle point. - Step number 98 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 86 96 97 98 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00152 0.00018 0.00111 0.00231 0.00417 - Eigenvalues --- 0.01751 0.02931 0.03753 0.04524 0.04573 - Eigenvalues --- 0.04808 0.09060 0.11533 0.11920 0.13526 - Eigenvalues --- 0.14953 0.16185 0.17516 0.29857 0.33734 - Eigenvalues --- 0.33923 0.34303 0.34907 0.35161 0.36662 - Eigenvalues --- 0.48888 0.53097 - Eigenvectors required to have negative eigenvalues: - D3 D1 D13 D14 D15 - 1 -0.59389 -0.56885 0.31850 0.30805 0.30583 - A16 R3 D12 D6 D9 - 1 0.07381 0.06068 -0.05614 -0.05613 -0.05591 - RFO step: Lambda0=1.374215287D-05 Lambda=-4.81417955D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.06837920 RMS(Int)= 0.01103055 - Iteration 2 RMS(Cart)= 0.00559452 RMS(Int)= 0.00022950 - Iteration 3 RMS(Cart)= 0.00005018 RMS(Int)= 0.00022718 - Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022718 - ITry= 1 IFail=0 DXMaxC= 1.56D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47282 0.00031 0.00000 0.00042 0.00042 2.47324 - R2 1.83741 -0.00000 0.00000 0.00004 0.00004 1.83745 - R3 5.07022 -0.00007 0.00000 -0.03067 -0.03067 5.03955 - R4 2.87901 -0.00007 0.00000 -0.00039 -0.00039 2.87861 - R5 2.05976 0.00000 0.00000 0.00005 0.00005 2.05981 - R6 2.05949 0.00002 0.00000 0.00015 0.00015 2.05964 - R7 2.05900 0.00002 0.00000 -0.00018 -0.00018 2.05882 - R8 2.05975 -0.00000 0.00000 0.00018 0.00018 2.05992 - R9 2.05928 -0.00000 0.00000 0.00006 0.00006 2.05934 - R10 2.05773 -0.00006 0.00000 0.00009 0.00009 2.05782 - A1 1.84183 0.00046 0.00000 0.00147 0.00056 1.84240 - A2 1.35097 -0.00025 0.00000 0.00216 0.00126 1.35222 - A3 3.08291 -0.00023 0.00000 -0.01088 -0.01154 3.07137 - A4 1.94435 0.00000 0.00000 -0.00031 -0.00031 1.94404 - A5 1.93883 0.00002 0.00000 -0.00035 -0.00035 1.93848 - A6 1.93484 -0.00001 0.00000 0.00079 0.00079 1.93563 - A7 1.88170 0.00000 0.00000 0.00038 0.00038 1.88207 - A8 1.88384 -0.00000 0.00000 0.00034 0.00034 1.88418 - A9 1.87765 -0.00002 0.00000 -0.00086 -0.00086 1.87679 - A10 1.94242 0.00003 0.00000 -0.00159 -0.00159 1.94083 - A11 1.93953 -0.00002 0.00000 0.00117 0.00117 1.94070 - A12 1.93418 -0.00005 0.00000 0.00133 0.00133 1.93550 - A13 1.87982 0.00001 0.00000 -0.00064 -0.00064 1.87918 - A14 1.88627 0.00003 0.00000 -0.00156 -0.00156 1.88471 - A15 1.87911 0.00001 0.00000 0.00126 0.00126 1.88037 - A16 2.19466 -0.00025 0.00000 0.01303 0.01303 2.20769 - D1 2.62760 0.00008 0.00000 -0.20682 -0.20692 2.42068 - D2 1.62453 -0.00018 0.00000 0.03130 0.03115 1.65569 - D3 -2.02387 -0.00006 0.00000 -0.17157 -0.17143 -2.19530 - D4 1.03909 0.00001 0.00000 0.00130 0.00130 1.04039 - D5 -1.05592 -0.00000 0.00000 0.00239 0.00239 -1.05353 - D6 3.13865 0.00004 0.00000 -0.00084 -0.00085 3.13780 - D7 -1.05911 -0.00001 0.00000 0.00127 0.00127 -1.05785 - D8 3.12906 -0.00002 0.00000 0.00236 0.00236 3.13142 - D9 1.04045 0.00002 0.00000 -0.00088 -0.00088 1.03957 - D10 3.13731 0.00001 0.00000 0.00206 0.00206 3.13937 - D11 1.04230 -0.00001 0.00000 0.00315 0.00315 1.04545 - D12 -1.04631 0.00004 0.00000 -0.00008 -0.00008 -1.04640 - D13 -0.02521 -0.00014 0.00000 -0.12956 -0.12956 -0.15477 - D14 2.10747 -0.00011 0.00000 -0.13173 -0.13173 1.97574 - D15 -2.14967 -0.00009 0.00000 -0.13262 -0.13263 -2.28229 - Item Value Threshold Converged? - Maximum Force 0.000455 0.000450 NO - RMS Force 0.000120 0.000300 YES - Maximum Displacement 0.155651 0.001800 NO - RMS Displacement 0.067902 0.001200 NO - Predicted change in Energy=-2.030593D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:57:30 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.452656 -0.367605 -0.583872 - 2 8 0 1.401064 0.857538 -0.126408 - 3 6 0 -1.825308 0.039311 -0.386280 - 4 6 0 -1.563530 -0.412401 1.044755 - 5 1 0 -2.892946 0.135896 -0.583572 - 6 1 0 -1.416507 -0.672898 -1.102904 - 7 1 0 -1.359163 1.004667 -0.580620 - 8 1 0 -2.029833 -1.377093 1.245185 - 9 1 0 -1.962490 0.303438 1.763069 - 10 1 0 2.184678 -0.376495 -1.223798 - 11 1 0 -0.495239 -0.509930 1.231992 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308782 0.000000 - 3 C 3.309028 3.338639 0.000000 - 4 C 3.428091 3.431208 1.523297 0.000000 - 5 H 4.374674 4.378161 1.090002 2.172423 0.000000 - 6 H 2.931671 3.351789 1.089912 2.168389 1.761739 - 7 H 3.128812 2.801216 1.089482 2.166031 1.762743 - 8 H 4.061065 4.318090 2.170187 1.090065 2.525560 - 9 H 4.197815 3.897518 2.169858 1.089757 2.529929 - 10 H 0.972338 1.827883 4.117562 4.381402 5.143414 - 11 H 2.666817 2.703921 2.165538 1.088951 3.076095 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.757923 0.000000 - 8 H 2.526971 3.075085 0.000000 - 9 H 3.076545 2.519644 1.759808 0.000000 - 10 H 3.615385 3.857473 4.985898 5.155840 0.000000 - 11 H 2.515359 2.515141 1.762704 1.759670 3.637398 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.91D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.640754 0.063122 0.584058 - 2 8 0 -1.623632 -0.184667 -0.700939 - 3 6 0 1.516813 0.776945 -0.101430 - 4 6 0 1.663815 -0.722771 0.121449 - 5 1 0 2.486122 1.254284 -0.245274 - 6 1 0 1.032922 1.254082 0.750684 - 7 1 0 0.907893 0.981315 -0.981441 - 8 1 0 2.274284 -0.932824 0.999770 - 9 1 0 2.138212 -1.203536 -0.733759 - 10 1 0 -2.499664 0.484797 0.756984 - 11 1 0 0.691554 -1.190806 0.267967 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7512854 2.6965494 2.6278709 - Leave Link 202 at Thu May 23 14:57:30 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.0071103353 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:57:30 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.17D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:57:30 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:57:30 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.997188 -0.074861 0.003412 -0.000347 Ang= -8.60 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652918422681 - Leave Link 401 at Thu May 23 14:57:31 2019, MaxMem= 671088640 cpu: 12.2 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.706187717121 - DIIS: error= 4.47D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.706187717121 IErMin= 1 ErrMin= 4.47D-03 - ErrMax= 4.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-02 BMatP= 1.54D-02 - IDIUse=3 WtCom= 9.55D-01 WtEn= 4.47D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.007 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.42D-04 MaxDP=7.06D-03 OVMax= 2.64D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711765834135 Delta-E= -0.005578117015 Rises=F Damp=F - DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711765834135 IErMin= 2 ErrMin= 1.21D-03 - ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-04 BMatP= 1.54D-02 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 - Coeff-Com: -0.157D+00 0.116D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.155D+00 0.116D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.69D-05 MaxDP=2.41D-03 DE=-5.58D-03 OVMax= 1.15D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712162199884 Delta-E= -0.000396365749 Rises=F Damp=F - DIIS: error= 3.47D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712162199884 IErMin= 3 ErrMin= 3.47D-04 - ErrMax= 3.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-05 BMatP= 5.76D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03 - Coeff-Com: -0.215D-01 0.378D-01 0.984D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.215D-01 0.377D-01 0.984D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.18D-05 MaxDP=6.46D-04 DE=-3.96D-04 OVMax= 4.27D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.712183759279 Delta-E= -0.000021559395 Rises=F Damp=F - DIIS: error= 3.70D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712183759279 IErMin= 3 ErrMin= 3.47D-04 - ErrMax= 3.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-05 BMatP= 5.76D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03 - Coeff-Com: 0.156D-01-0.190D+00 0.614D+00 0.561D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.156D-01-0.189D+00 0.611D+00 0.562D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.08D-05 MaxDP=4.14D-04 DE=-2.16D-05 OVMax= 1.99D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.712197475089 Delta-E= -0.000013715810 Rises=F Damp=F - DIIS: error= 1.14D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712197475089 IErMin= 5 ErrMin= 1.14D-04 - ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-06 BMatP= 5.76D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 - Coeff-Com: 0.643D-02-0.479D-01 0.481D-02 0.145D+00 0.892D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.643D-02-0.478D-01 0.480D-02 0.145D+00 0.892D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.34D-06 MaxDP=2.12D-04 DE=-1.37D-05 OVMax= 1.29D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.712191048841 Delta-E= 0.000006426248 Rises=F Damp=F - DIIS: error= 5.11D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712191048841 IErMin= 1 ErrMin= 5.11D-05 - ErrMax= 5.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 1.92D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.34D-06 MaxDP=2.12D-04 DE= 6.43D-06 OVMax= 7.73D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712192006155 Delta-E= -0.000000957315 Rises=F Damp=F - DIIS: error= 3.87D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.712192006155 IErMin= 2 ErrMin= 3.87D-05 - ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-07 BMatP= 1.92D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.202D+00 0.798D+00 - Coeff: 0.202D+00 0.798D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.10D-06 MaxDP=1.21D-04 DE=-9.57D-07 OVMax= 5.55D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712192357631 Delta-E= -0.000000351475 Rises=F Damp=F - DIIS: error= 3.27D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712192357631 IErMin= 3 ErrMin= 3.27D-05 - ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 5.52D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.106D+00 0.373D+00 0.733D+00 - Coeff: -0.106D+00 0.373D+00 0.733D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.81D-06 MaxDP=1.07D-04 DE=-3.51D-07 OVMax= 5.67D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712192641988 Delta-E= -0.000000284358 Rises=F Damp=F - DIIS: error= 2.82D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712192641988 IErMin= 4 ErrMin= 2.82D-05 - ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 3.23D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.997D-01-0.317D-01 0.339D+00 0.793D+00 - Coeff: -0.997D-01-0.317D-01 0.339D+00 0.793D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.75D-06 MaxDP=8.75D-05 DE=-2.84D-07 OVMax= 5.89D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712192864314 Delta-E= -0.000000222326 Rises=F Damp=F - DIIS: error= 2.37D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712192864314 IErMin= 5 ErrMin= 2.37D-05 - ErrMax= 2.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-08 BMatP= 1.41D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.560D-01-0.319D+00-0.485D+00 0.204D+00 0.154D+01 - Coeff: 0.560D-01-0.319D+00-0.485D+00 0.204D+00 0.154D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.58D-06 MaxDP=1.77D-04 DE=-2.22D-07 OVMax= 1.25D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712193207771 Delta-E= -0.000000343456 Rises=F Damp=F - DIIS: error= 1.54D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712193207771 IErMin= 6 ErrMin= 1.54D-05 - ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-08 BMatP= 7.56D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.196D-01 0.413D+00 0.413D+00-0.644D+00-0.190D+01 0.274D+01 - Coeff: -0.196D-01 0.413D+00 0.413D+00-0.644D+00-0.190D+01 0.274D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.58D-06 MaxDP=2.15D-04 DE=-3.43D-07 OVMax= 1.61D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712193475163 Delta-E= -0.000000267392 Rises=F Damp=F - DIIS: error= 6.79D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712193475163 IErMin= 7 ErrMin= 6.79D-06 - ErrMax= 6.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-09 BMatP= 3.40D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.281D-01 0.185D+00 0.258D+00-0.131D+00-0.941D+00 0.129D+00 - Coeff-Com: 0.153D+01 - Coeff: -0.281D-01 0.185D+00 0.258D+00-0.131D+00-0.941D+00 0.129D+00 - Coeff: 0.153D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.50D-06 MaxDP=1.64D-04 DE=-2.67D-07 OVMax= 1.23D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712193552412 Delta-E= -0.000000077249 Rises=F Damp=F - DIIS: error= 1.23D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712193552412 IErMin= 8 ErrMin= 1.23D-06 - ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-10 BMatP= 9.33D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.193D-02-0.331D-01-0.184D-01 0.877D-01 0.140D+00-0.437D+00 - Coeff-Com: 0.293D+00 0.970D+00 - Coeff: -0.193D-02-0.331D-01-0.184D-01 0.877D-01 0.140D+00-0.437D+00 - Coeff: 0.293D+00 0.970D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.82D-07 MaxDP=2.74D-05 DE=-7.72D-08 OVMax= 2.02D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712193554564 Delta-E= -0.000000002153 Rises=F Damp=F - DIIS: error= 5.36D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712193554564 IErMin= 9 ErrMin= 5.36D-07 - ErrMax= 5.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 8.21D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.262D-02-0.336D-01-0.375D-01 0.502D-01 0.163D+00-0.184D+00 - Coeff-Com: -0.628D-01 0.365D+00 0.737D+00 - Coeff: 0.262D-02-0.336D-01-0.375D-01 0.502D-01 0.163D+00-0.184D+00 - Coeff: -0.628D-01 0.365D+00 0.737D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.21D-08 MaxDP=2.71D-06 DE=-2.15D-09 OVMax= 1.95D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712193554630 Delta-E= -0.000000000066 Rises=F Damp=F - DIIS: error= 9.26D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712193554630 IErMin=10 ErrMin= 9.26D-08 - ErrMax= 9.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-12 BMatP= 1.38D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.155D-03 0.375D-02 0.668D-03-0.822D-02-0.157D-01 0.486D-01 - Coeff-Com: -0.329D-01-0.101D+00 0.773D-03 0.110D+01 - Coeff: 0.155D-03 0.375D-02 0.668D-03-0.822D-02-0.157D-01 0.486D-01 - Coeff: -0.329D-01-0.101D+00 0.773D-03 0.110D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.42D-08 MaxDP=4.58D-07 DE=-6.55D-11 OVMax= 2.54D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.712193554641 Delta-E= -0.000000000011 Rises=F Damp=F - DIIS: error= 4.62D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712193554641 IErMin=11 ErrMin= 4.62D-08 - ErrMax= 4.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-13 BMatP= 7.06D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.201D-03 0.351D-02 0.304D-02-0.457D-02-0.170D-01 0.225D-01 - Coeff-Com: 0.580D-03-0.418D-01-0.651D-01 0.995D-01 0.100D+01 - Coeff: -0.201D-03 0.351D-02 0.304D-02-0.457D-02-0.170D-01 0.225D-01 - Coeff: 0.580D-03-0.418D-01-0.651D-01 0.995D-01 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.71D-09 MaxDP=1.25D-07 DE=-1.13D-11 OVMax= 6.16D-07 - - SCF Done: E(UM062X) = -230.712193555 A.U. after 16 cycles - NFock= 16 Conv=0.37D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294973312136D+02 PE=-7.851532437836D+02 EE= 2.029366086801D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:58:11 2019, MaxMem= 671088640 cpu: 548.5 elap: 39.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.71D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709522 working-precision words and 3275 shell-pairs - IPart= 0 NShTot= 3275 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461299 working-precision words and 3389 shell-pairs - PRISM was handed 33461299 working-precision words and 3389 shell-pairs - PRISM was handed 33461299 working-precision words and 3389 shell-pairs - PRISM was handed 33461299 working-precision words and 3389 shell-pairs - PRISM was handed 33461299 working-precision words and 3389 shell-pairs - PRISM was handed 33461299 working-precision words and 3389 shell-pairs - PRISM was handed 33461299 working-precision words and 3389 shell-pairs - PRISM was handed 33461299 working-precision words and 3389 shell-pairs - PRISM was handed 33461299 working-precision words and 3389 shell-pairs - PRISM was handed 33461299 working-precision words and 3389 shell-pairs - PRISM was handed 33461299 working-precision words and 3389 shell-pairs - PRISM was handed 33461299 working-precision words and 3389 shell-pairs - PRISM was handed 33461299 working-precision words and 3389 shell-pairs - PRISM was handed 33461299 working-precision words and 3389 shell-pairs - PRISM was handed 33461299 working-precision words and 3389 shell-pairs - PRISM was handed 33461299 working-precision words and 3389 shell-pairs - PRISM was handed 33461299 working-precision words and 3389 shell-pairs - PRISM was handed 33461299 working-precision words and 3389 shell-pairs - PRISM was handed 33461299 working-precision words and 3389 shell-pairs - PRISM was handed 33461299 working-precision words and 3389 shell-pairs - IPart= 4 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 2 NShTot= 194 NBatch= 50 AvBLen= 3.9 - IPart= 13 NShTot= 156 NBatch= 24 AvBLen= 6.5 - IPart= 15 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 8 NShTot= 170 NBatch= 30 AvBLen= 5.7 - IPart= 7 NShTot= 171 NBatch= 30 AvBLen= 5.7 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 0 NShTot= 207 NBatch= 61 AvBLen= 3.4 - IPart= 6 NShTot= 176 NBatch= 35 AvBLen= 5.0 - IPart= 1 NShTot= 203 NBatch= 57 AvBLen= 3.6 - IPart= 10 NShTot= 163 NBatch= 26 AvBLen= 6.3 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 3 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 5 NShTot= 179 NBatch= 37 AvBLen= 4.8 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475194 working-precision words and 3156 shell-pairs - PRISM was handed 33475194 working-precision words and 3156 shell-pairs - PRISM was handed 33475194 working-precision words and 3156 shell-pairs - PRISM was handed 33475194 working-precision words and 3156 shell-pairs - PRISM was handed 33475194 working-precision words and 3156 shell-pairs - PRISM was handed 33475194 working-precision words and 3156 shell-pairs - PRISM was handed 33475194 working-precision words and 3156 shell-pairs - PRISM was handed 33475194 working-precision words and 3156 shell-pairs - PRISM was handed 33475194 working-precision words and 3156 shell-pairs - PRISM was handed 33475194 working-precision words and 3156 shell-pairs - PRISM was handed 33475194 working-precision words and 3156 shell-pairs - PRISM was handed 33475194 working-precision words and 3156 shell-pairs - PRISM was handed 33475194 working-precision words and 3156 shell-pairs - PRISM was handed 33475194 working-precision words and 3156 shell-pairs - PRISM was handed 33475194 working-precision words and 3156 shell-pairs - PRISM was handed 33475194 working-precision words and 3156 shell-pairs - PRISM was handed 33475194 working-precision words and 3156 shell-pairs - PRISM was handed 33475194 working-precision words and 3156 shell-pairs - PRISM was handed 33475194 working-precision words and 3156 shell-pairs - PRISM was handed 33475194 working-precision words and 3156 shell-pairs - IPart= 2 NShTot= 1980 NBatch= 180 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 7 NShTot= 1760 NBatch= 160 AvBLen= 11.0 - IPart= 6 NShTot= 1793 NBatch= 163 AvBLen= 11.0 - IPart= 3 NShTot= 1936 NBatch= 176 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 4 NShTot= 1848 NBatch= 168 AvBLen= 11.0 - IPart= 17 NShTot= 1551 NBatch= 141 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 0 NShTot= 2134 NBatch= 194 AvBLen= 11.0 - IPart= 1 NShTot= 2057 NBatch= 187 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 13 NShTot= 1628 NBatch= 148 AvBLen= 11.0 - IPart= 16 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 8 NShTot= 1727 NBatch= 157 AvBLen= 11.0 - IPart= 10 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 9 NShTot= 1694 NBatch= 154 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 14 NShTot= 1595 NBatch= 145 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.301089127142D-01 Y= 3.594190716401D-01 Z= 4.671717965132D-01 - I= 1 X= -3.335032097020D-01 Y= 4.191451645550D-01 Z= 9.536598381617D+00 - I= 2 X= -2.909806923215D+00 Y= -2.387736350604D+00 Z= -1.111502537744D+01 - I= 3 X= 2.505525215558D+00 Y= 2.558843639917D+00 Z= -3.082517340109D-01 - I= 4 X= 2.746697135668D+00 Y= -2.246702236913D+00 Z= 4.016393796332D-01 - I= 5 X= 2.653698858298D+00 Y= 1.545762720726D+00 Z= -3.990824427170D-01 - I= 6 X= -9.469349699295D-01 Y= 1.657981690723D+00 Z= 2.096498193992D+00 - I= 7 X= -1.205368524914D+00 Y= 1.001277562973D+00 Z= -2.352653873920D+00 - I= 8 X= 1.755435925157D+00 Y= -9.086383960022D-01 Z= 2.220698575366D+00 - I= 9 X= 1.441834635522D+00 Y= -1.583705719097D+00 Z= -2.076228238879D+00 - I= 10 X= -3.650370106121D+00 Y= 1.739216626189D+00 Z= 1.502559728073D+00 - I= 11 X= -2.057208036321D+00 Y= -1.795444702467D+00 Z= 4.932474082819D-01 - Leave Link 701 at Thu May 23 14:58:11 2019, MaxMem= 671088640 cpu: 12.4 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:58:11 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731881 working-precision words and 3279 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5377560 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471216 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471216 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471216 working-precision words and 3279 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471216 working-precision words and 3279 shell-pairs - PrismC was handed 33471216 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471216 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471216 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471216 working-precision words and 3279 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471216 working-precision words and 3279 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471216 working-precision words and 3279 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471216 working-precision words and 3279 shell-pairs - PrismC was handed 33471216 working-precision words and 3279 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471216 working-precision words and 3279 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471216 working-precision words and 3279 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471216 working-precision words and 3279 shell-pairs - PrismC was handed 33471216 working-precision words and 3279 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471216 working-precision words and 3279 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471216 working-precision words and 3279 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471216 working-precision words and 3279 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471216 working-precision words and 3279 shell-pairs - IPart= 6 NShTot= 206915 NShNF= 206915 NShFF= 0 MinMC= 7 - NShCPU= 206915 NBCPU= 4129 AvBCPU= 50.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 342508 NShNF= 342508 NShFF= 0 MinMC= 7 - NShCPU= 342508 NBCPU= 7419 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 184130 NShNF= 184130 NShFF= 0 MinMC= 7 - NShCPU= 184130 NBCPU= 4684 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 210626 NShNF= 210626 NShFF= 0 MinMC= 7 - NShCPU= 210626 NBCPU= 4659 AvBCPU= 45.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 219908 NShNF= 219908 NShFF= 0 MinMC= 7 - NShCPU= 219908 NBCPU= 4947 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 198849 NShNF= 198849 NShFF= 0 MinMC= 7 - NShCPU= 198849 NBCPU= 4608 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 337643 NShNF= 337643 NShFF= 0 MinMC= 7 - NShCPU= 337643 NBCPU= 7583 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 230445 NShNF= 230445 NShFF= 0 MinMC= 7 - NShCPU= 230445 NBCPU= 5207 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 186699 NShNF= 186699 NShFF= 0 MinMC= 7 - NShCPU= 186699 NBCPU= 4713 AvBCPU= 39.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 198879 NShNF= 198879 NShFF= 0 MinMC= 7 - NShCPU= 198879 NBCPU= 5184 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 219377 NShNF= 219377 NShFF= 0 MinMC= 7 - NShCPU= 219377 NBCPU= 4864 AvBCPU= 45.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 162791 NShNF= 162791 NShFF= 0 MinMC= 7 - NShCPU= 162791 NBCPU= 4497 AvBCPU= 36.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 181036 NShNF= 181036 NShFF= 0 MinMC= 7 - NShCPU= 181036 NBCPU= 4799 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 217927 NShNF= 217927 NShFF= 0 MinMC= 7 - NShCPU= 217927 NBCPU= 4883 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 187739 NShNF= 187739 NShFF= 0 MinMC= 7 - NShCPU= 187739 NBCPU= 4831 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 190979 NShNF= 190979 NShFF= 0 MinMC= 7 - NShCPU= 190979 NBCPU= 5058 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 200261 NShNF= 200261 NShFF= 0 MinMC= 7 - NShCPU= 200261 NBCPU= 5055 AvBCPU= 39.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 226498 NShNF= 226498 NShFF= 0 MinMC= 7 - NShCPU= 226498 NBCPU= 4613 AvBCPU= 49.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 158657 NShNF= 158657 NShFF= 0 MinMC= 7 - NShCPU= 158657 NBCPU= 4002 AvBCPU= 39.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 228076 NShNF= 228076 NShFF= 0 MinMC= 7 - NShCPU= 228076 NBCPU= 5234 AvBCPU= 43.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5785601 LenVP= 33471217 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 6 9145 of 9630 points in 8 batches and 48 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 14063 of 15790 points in 15 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 10438 of 11758 points in 11 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 10538 of 11814 points in 10 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 0 11618 of 12874 points in 13 batches and 76 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 11174 of 11960 points in 10 batches and 71 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 9664 of 10578 points in 10 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10557 of 11758 points in 12 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 12127 of 13078 points in 12 batches and 58 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 11123 of 12312 points in 12 batches and 78 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 13016 of 13380 points in 12 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 11625 of 12784 points in 11 batches and 79 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11262 of 12262 points in 11 batches and 67 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10366 of 11406 points in 11 batches and 56 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 10863 of 12600 points in 13 batches and 86 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 11762 of 13182 points in 13 batches and 63 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 12251 of 13528 points in 13 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 10027 of 11398 points in 11 batches and 38 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 11249 of 11912 points in 11 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 12133 of 13050 points in 11 batches and 85 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.301089127142D-01 Y= 3.594190716401D-01 Z= 4.671717965132D-01 - I= 1 X= 2.893824364124D-04 Y= 6.558581522909D-05 Z= 2.921220494940D-04 - I= 2 X= -2.289506010964D-04 Y= 3.402492797200D-05 Z= 4.815270441227D-05 - I= 3 X= 1.155429798572D-04 Y= 3.701636915654D-05 Z= 5.994823644861D-05 - I= 4 X= -1.117972386870D-04 Y= 4.384471682295D-05 Z= -3.952001241191D-04 - I= 5 X= 2.237018036633D-05 Y= -1.435467420818D-05 Z= 1.830794015661D-05 - I= 6 X= 2.464037469385D-05 Y= 6.668575744473D-05 Z= 1.361394260435D-06 - I= 7 X= 8.565839642483D-05 Y= -1.836575203429D-05 Z= 4.626049853007D-05 - I= 8 X= -1.266568691416D-05 Y= 3.751742311697D-05 Z= 3.021655776969D-05 - I= 9 X= 2.291029796853D-05 Y= -4.115155351259D-05 Z= 2.854192751478D-05 - I= 10 X= -1.731452385809D-04 Y= -1.405587444916D-04 Z= -3.143252904030D-04 - I= 11 X= -3.394590046524D-05 Y= -7.024428548541D-05 Z= 1.846141058376D-04 - Leave Link 703 at Thu May 23 14:58:16 2019, MaxMem= 671088640 cpu: 93.0 elap: 4.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.30108913D-01 3.59419072D-01 4.67171797D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000289382 0.000065586 0.000292122 - 2 8 -0.000228951 0.000034025 0.000048153 - 3 6 0.000115543 0.000037016 0.000059948 - 4 6 -0.000111797 0.000043845 -0.000395200 - 5 1 0.000022370 -0.000014355 0.000018308 - 6 1 0.000024640 0.000066686 0.000001361 - 7 1 0.000085658 -0.000018366 0.000046260 - 8 1 -0.000012666 0.000037517 0.000030217 - 9 1 0.000022910 -0.000041152 0.000028542 - 10 1 -0.000173145 -0.000140559 -0.000314325 - 11 1 -0.000033946 -0.000070244 0.000184614 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000395200 RMS 0.000137986 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000273138 0.000311484 0.000041866 - 2 8 -0.000215470 0.000015654 0.000096034 - 3 6 0.000116209 0.000067104 0.000017511 - 4 6 -0.000065972 -0.000407733 0.000002350 - 5 1 0.000016441 0.000022670 -0.000016045 - 6 1 0.000040802 -0.000005363 0.000057986 - 7 1 0.000074216 0.000058116 -0.000030483 - 8 1 -0.000004864 0.000022821 0.000044006 - 9 1 0.000009273 0.000036640 -0.000040056 - 10 1 -0.000178776 -0.000308935 -0.000145377 - 11 1 -0.000064997 0.000187542 -0.000027793 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000407733 RMS 0.000137986 - Final forces over variables, Energy=-2.30712194D+02: - 3.09311709D-04-2.79556874D-07-7.38513767D-05-7.28206920D-05 - 4.85771791D-06 1.65156355D-05 2.42324257D-05-1.86174899D-06 - -1.03171117D-06-6.28548751D-05 4.55274699D-04-2.52503377D-04 - -2.29012337D-04 2.42829936D-07 2.25844977D-05-5.47381498D-06 - 3.36561984D-06-2.30584338D-08-2.18041155D-05 3.26372942D-05 - -2.38236666D-05-5.07153534D-05 5.61273231D-06 3.26669447D-05 - 5.79211859D-06-2.50995013D-04 8.24658865D-05-1.81146164D-04 - -6.11454649D-05 1.13074349D-05-1.67316794D-06 4.02521039D-05 - -8.44135123D-06-2.14219541D-05 2.05033178D-05 7.74302573D-06 - -5.23757713D-06 3.66876947D-05-1.43756740D-04-1.13626090D-04 - -8.72436457D-05 - Leave Link 716 at Thu May 23 14:58:16 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000728701 RMS 0.000181364 - Search for a saddle point. - Step number 99 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 86 96 98 99 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00177 0.00001 0.00131 0.00226 0.00424 - Eigenvalues --- 0.01818 0.02953 0.03756 0.04524 0.04574 - Eigenvalues --- 0.04816 0.09063 0.11534 0.11920 0.13536 - Eigenvalues --- 0.14869 0.16186 0.17531 0.29858 0.33734 - Eigenvalues --- 0.33923 0.34303 0.34907 0.35161 0.36663 - Eigenvalues --- 0.48881 0.53088 - Eigenvectors required to have negative eigenvalues: - D3 D13 D14 D15 D1 - 1 -0.51489 0.43073 0.41884 0.41641 -0.38039 - D2 A16 D12 D6 D9 - 1 -0.14084 0.10466 -0.05993 -0.05944 -0.05864 - RFO step: Lambda0=1.500172756D-05 Lambda=-5.71186754D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.03811745 RMS(Int)= 0.08765849 - Iteration 2 RMS(Cart)= 0.03224160 RMS(Int)= 0.04892393 - Iteration 3 RMS(Cart)= 0.02745231 RMS(Int)= 0.00749705 - Iteration 4 RMS(Cart)= 0.00885446 RMS(Int)= 0.00126404 - Iteration 5 RMS(Cart)= 0.00009633 RMS(Int)= 0.00125871 - Iteration 6 RMS(Cart)= 0.00000052 RMS(Int)= 0.00125871 - ITry= 1 IFail=0 DXMaxC= 2.51D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47324 0.00005 0.00000 -0.00043 -0.00043 2.47281 - R2 1.83745 -0.00003 0.00000 -0.00011 -0.00011 1.83734 - R3 5.03955 -0.00008 0.00000 0.07975 0.07975 5.11930 - R4 2.87861 -0.00003 0.00000 0.00036 0.00036 2.87897 - R5 2.05981 -0.00001 0.00000 -0.00007 -0.00007 2.05974 - R6 2.05964 -0.00002 0.00000 -0.00052 -0.00052 2.05912 - R7 2.05882 0.00009 0.00000 0.00045 0.00045 2.05927 - R8 2.05992 -0.00001 0.00000 -0.00026 -0.00026 2.05966 - R9 2.05934 -0.00001 0.00000 0.00021 0.00021 2.05955 - R10 2.05782 -0.00021 0.00000 0.00012 0.00012 2.05794 - A1 1.84240 0.00031 0.00000 0.00097 0.00616 1.84856 - A2 1.35222 -0.00023 0.00000 -0.05499 -0.04986 1.30236 - A3 3.07137 -0.00010 0.00000 0.03788 0.03893 3.11030 - A4 1.94404 0.00006 0.00000 0.00066 0.00066 1.94470 - A5 1.93848 -0.00009 0.00000 -0.00230 -0.00230 1.93617 - A6 1.93563 -0.00001 0.00000 0.00069 0.00068 1.93632 - A7 1.88207 0.00003 0.00000 0.00184 0.00184 1.88391 - A8 1.88418 -0.00001 0.00000 0.00071 0.00070 1.88489 - A9 1.87679 0.00001 0.00000 -0.00155 -0.00155 1.87524 - A10 1.94083 0.00024 0.00000 0.00130 0.00131 1.94214 - A11 1.94070 0.00003 0.00000 -0.00049 -0.00050 1.94020 - A12 1.93550 -0.00060 0.00000 -0.00125 -0.00125 1.93425 - A13 1.87918 -0.00006 0.00000 -0.00047 -0.00047 1.87871 - A14 1.88471 0.00021 0.00000 0.00127 0.00127 1.88598 - A15 1.88037 0.00019 0.00000 -0.00034 -0.00034 1.88003 - A16 2.20769 -0.00073 0.00000 -0.05318 -0.05318 2.15451 - D1 2.42068 0.00006 0.00000 -0.55311 -0.55134 1.86934 - D2 1.65569 -0.00012 0.00000 0.18024 0.18216 1.83785 - D3 -2.19530 -0.00003 0.00000 -0.37040 -0.37233 -2.56763 - D4 1.04039 0.00003 0.00000 0.00489 0.00489 1.04528 - D5 -1.05353 -0.00008 0.00000 0.00494 0.00494 -1.04859 - D6 3.13780 0.00006 0.00000 0.00653 0.00653 -3.13885 - D7 -1.05785 0.00001 0.00000 0.00368 0.00368 -1.05417 - D8 3.13142 -0.00010 0.00000 0.00373 0.00373 3.13515 - D9 1.03957 0.00004 0.00000 0.00532 0.00532 1.04489 - D10 3.13937 0.00006 0.00000 0.00669 0.00669 -3.13713 - D11 1.04545 -0.00005 0.00000 0.00674 0.00674 1.05219 - D12 -1.04640 0.00009 0.00000 0.00833 0.00833 -1.03807 - D13 -0.15477 -0.00015 0.00000 -0.21922 -0.21922 -0.37400 - D14 1.97574 -0.00009 0.00000 -0.21755 -0.21755 1.75819 - D15 -2.28229 0.00005 0.00000 -0.21763 -0.21763 -2.49992 - Item Value Threshold Converged? - Maximum Force 0.000729 0.000450 NO - RMS Force 0.000181 0.000300 YES - Maximum Displacement 0.251137 0.001800 NO - RMS Displacement 0.101157 0.001200 NO - Predicted change in Energy=-3.503022D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:58:16 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.441061 -0.425460 -0.598349 - 2 8 0 1.411382 0.807868 -0.162078 - 3 6 0 -1.815711 0.069920 -0.375025 - 4 6 0 -1.566616 -0.396375 1.053797 - 5 1 0 -2.878052 0.056991 -0.618525 - 6 1 0 -1.299826 -0.571159 -1.089302 - 7 1 0 -1.448739 1.085270 -0.522955 - 8 1 0 -1.927680 -1.413350 1.206557 - 9 1 0 -2.075754 0.246252 1.771862 - 10 1 0 2.156466 -0.458494 -1.255947 - 11 1 0 -0.503150 -0.377034 1.287512 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308554 0.000000 - 3 C 3.301794 3.317235 0.000000 - 4 C 3.431699 3.434680 1.523488 0.000000 - 5 H 4.346022 4.378517 1.089967 2.173032 0.000000 - 6 H 2.788320 3.179955 1.089638 2.166702 1.762669 - 7 H 3.261738 2.896114 1.089718 2.166867 1.763357 - 8 H 3.947408 4.237488 2.171181 1.089927 2.529038 - 9 H 4.293844 4.026867 2.169756 1.089866 2.528528 - 10 H 0.972280 1.831768 4.102857 4.381793 5.100824 - 11 H 2.709017 2.677823 2.164859 1.089016 3.075958 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756895 0.000000 - 8 H 2.524767 3.076312 0.000000 - 9 H 3.075140 2.522556 1.759481 0.000000 - 10 H 3.462141 3.989735 4.863735 5.251284 0.000000 - 11 H 2.514283 2.512024 1.763459 1.759593 3.680947 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 7.66D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.641653 0.024523 0.586840 - 2 8 0 -1.616808 -0.146758 -0.710218 - 3 6 0 1.503524 0.781837 -0.073599 - 4 6 0 1.671659 -0.722726 0.096798 - 5 1 0 2.465055 1.294733 -0.053023 - 6 1 0 0.884626 1.196933 0.721367 - 7 1 0 1.017952 1.014688 -1.020957 - 8 1 0 2.152928 -0.962033 1.044981 - 9 1 0 2.284886 -1.142921 -0.700195 - 10 1 0 -2.494807 0.447285 0.783637 - 11 1 0 0.705952 -1.225472 0.072022 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7634802 2.7022176 2.6378218 - Leave Link 202 at Thu May 23 14:58:16 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.0865979731 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 14:58:16 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.17D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 14:58:17 2019, MaxMem= 671088640 cpu: 5.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 14:58:17 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-36434.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999726 -0.022868 0.004353 -0.002459 Ang= -2.68 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.652989523124 - Leave Link 401 at Thu May 23 14:58:17 2019, MaxMem= 671088640 cpu: 13.7 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.704459050397 - DIIS: error= 8.09D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.704459050397 IErMin= 1 ErrMin= 8.09D-03 - ErrMax= 8.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-02 BMatP= 2.54D-02 - IDIUse=3 WtCom= 9.19D-01 WtEn= 8.09D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.006 Goal= None Shift= 0.000 - Gap= 0.985 Goal= None Shift= 0.000 - GapD= 0.985 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.06D-04 MaxDP=7.41D-03 OVMax= 2.61D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.711869064622 Delta-E= -0.007410014225 Rises=F Damp=F - DIIS: error= 1.20D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.711869064622 IErMin= 2 ErrMin= 1.20D-03 - ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-04 BMatP= 2.54D-02 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 - Coeff-Com: -0.120D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.118D+00 0.112D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.71D-05 MaxDP=2.04D-03 DE=-7.41D-03 OVMax= 6.88D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.712184645330 Delta-E= -0.000315580708 Rises=F Damp=F - DIIS: error= 2.11D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712184645330 IErMin= 3 ErrMin= 2.11D-04 - ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 5.22D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 - Coeff-Com: 0.201D-02-0.113D+00 0.111D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.201D-02-0.113D+00 0.111D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.89D-05 MaxDP=3.81D-04 DE=-3.16D-04 OVMax= 1.84D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.712192184436 Delta-E= -0.000007539105 Rises=F Damp=F - DIIS: error= 1.91D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712192184436 IErMin= 4 ErrMin= 1.91D-04 - ErrMax= 1.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-05 BMatP= 1.70D-05 - IDIUse=3 WtCom= 4.20D-01 WtEn= 5.80D-01 - Coeff-Com: 0.694D-02-0.122D+00 0.651D+00 0.463D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.291D-02-0.510D-01 0.273D+00 0.775D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.65D-06 MaxDP=3.79D-04 DE=-7.54D-06 OVMax= 1.31D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -230.712180484740 Delta-E= 0.000011699695 Rises=F Damp=F - DIIS: error= 1.75D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.712180484740 IErMin= 1 ErrMin= 1.75D-04 - ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 1.80D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.65D-06 MaxDP=3.79D-04 DE= 1.17D-05 OVMax= 1.66D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.712177362782 Delta-E= 0.000003121959 Rises=F Damp=F - DIIS: error= 2.96D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.712180484740 IErMin= 1 ErrMin= 1.75D-04 - ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-05 BMatP= 1.80D-05 - IDIUse=3 WtCom= 3.68D-01 WtEn= 6.32D-01 - Coeff-Com: 0.611D+00 0.389D+00 - Coeff-En: 0.647D+00 0.353D+00 - Coeff: 0.634D+00 0.366D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=5.78D-06 MaxDP=2.50D-04 DE= 3.12D-06 OVMax= 9.76D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.712184387275 Delta-E= -0.000007024493 Rises=F Damp=F - DIIS: error= 4.39D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.712184387275 IErMin= 3 ErrMin= 4.39D-05 - ErrMax= 4.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-07 BMatP= 1.80D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.473D-01-0.791D-01 0.113D+01 - Coeff: -0.473D-01-0.791D-01 0.113D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.17D-06 MaxDP=1.50D-04 DE=-7.02D-06 OVMax= 1.08D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.712185043116 Delta-E= -0.000000655841 Rises=F Damp=F - DIIS: error= 3.92D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.712185043116 IErMin= 4 ErrMin= 3.92D-05 - ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 3.66D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.125D+00-0.847D-01 0.148D+00 0.106D+01 - Coeff: -0.125D+00-0.847D-01 0.148D+00 0.106D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.21D-06 MaxDP=1.57D-04 DE=-6.56D-07 OVMax= 1.12D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.712185614005 Delta-E= -0.000000570889 Rises=F Damp=F - DIIS: error= 3.37D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.712185614005 IErMin= 5 ErrMin= 3.37D-05 - ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 2.11D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.129D+00 0.175D+00-0.214D+01-0.420D+00 0.325D+01 - Coeff: 0.129D+00 0.175D+00-0.214D+01-0.420D+00 0.325D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.27D-05 MaxDP=6.11D-04 DE=-5.71D-07 OVMax= 4.46D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.712186957405 Delta-E= -0.000001343400 Rises=F Damp=F - DIIS: error= 1.13D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.712186957405 IErMin= 6 ErrMin= 1.13D-05 - ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 1.46D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.725D-02-0.993D-02 0.290D+00-0.180D+00-0.491D+00 0.138D+01 - Coeff: 0.725D-02-0.993D-02 0.290D+00-0.180D+00-0.491D+00 0.138D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.85D-06 MaxDP=1.83D-04 DE=-1.34D-06 OVMax= 1.34D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.712187079019 Delta-E= -0.000000121613 Rises=F Damp=F - DIIS: error= 3.80D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.712187079019 IErMin= 7 ErrMin= 3.80D-06 - ErrMax= 3.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-09 BMatP= 1.85D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.281D-01-0.476D-01 0.650D+00 0.316D-01-0.101D+01 0.553D+00 - Coeff-Com: 0.856D+00 - Coeff: -0.281D-01-0.476D-01 0.650D+00 0.316D-01-0.101D+01 0.553D+00 - Coeff: 0.856D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.19D-06 MaxDP=5.76D-05 DE=-1.22D-07 OVMax= 4.10D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.712187090817 Delta-E= -0.000000011798 Rises=F Damp=F - DIIS: error= 1.64D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.712187090817 IErMin= 8 ErrMin= 1.64D-06 - ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-10 BMatP= 5.49D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.153D-02 0.107D-02-0.518D-01 0.388D-01 0.871D-01-0.267D+00 - Coeff-Com: -0.118D-01 0.120D+01 - Coeff: -0.153D-02 0.107D-02-0.518D-01 0.388D-01 0.871D-01-0.267D+00 - Coeff: -0.118D-01 0.120D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.72D-07 MaxDP=1.34D-05 DE=-1.18D-08 OVMax= 8.92D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.712187091705 Delta-E= -0.000000000888 Rises=F Damp=F - DIIS: error= 3.70D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.712187091705 IErMin= 9 ErrMin= 3.70D-07 - ErrMax= 3.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-11 BMatP= 5.20D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.267D-02 0.501D-02-0.762D-01 0.313D-02 0.119D+00-0.954D-01 - Coeff-Com: -0.911D-01 0.140D+00 0.994D+00 - Coeff: 0.267D-02 0.501D-02-0.762D-01 0.313D-02 0.119D+00-0.954D-01 - Coeff: -0.911D-01 0.140D+00 0.994D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.69D-08 MaxDP=2.18D-06 DE=-8.88D-10 OVMax= 1.28D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.712187091747 Delta-E= -0.000000000042 Rises=F Damp=F - DIIS: error= 8.58D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.712187091747 IErMin=10 ErrMin= 8.58D-08 - ErrMax= 8.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-12 BMatP= 4.57D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.183D-03-0.108D-03 0.341D-02-0.344D-02-0.575D-02 0.230D-01 - Coeff-Com: 0.244D-02-0.109D+00 0.207D-01 0.107D+01 - Coeff: 0.183D-03-0.108D-03 0.341D-02-0.344D-02-0.575D-02 0.230D-01 - Coeff: 0.244D-02-0.109D+00 0.207D-01 0.107D+01 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.16D-08 MaxDP=3.81D-07 DE=-4.16D-11 OVMax= 1.26D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.712187091750 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 3.05D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.712187091750 IErMin=11 ErrMin= 3.05D-08 - ErrMax= 3.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-13 BMatP= 3.83D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.208D-03-0.502D-03 0.727D-02-0.746D-03-0.113D-01 0.117D-01 - Coeff-Com: 0.826D-02-0.277D-01-0.845D-01 0.120D+00 0.977D+00 - Coeff: -0.208D-03-0.502D-03 0.727D-02-0.746D-03-0.113D-01 0.117D-01 - Coeff: 0.826D-02-0.277D-01-0.845D-01 0.120D+00 0.977D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.19D-09 MaxDP=1.07D-07 DE=-3.07D-12 OVMax= 3.45D-07 - - SCF Done: E(UM062X) = -230.712187092 A.U. after 15 cycles - NFock= 15 Conv=0.32D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 - = 0.000000000000E+00 - KE= 2.294966844019D+02 PE=-7.853114701088D+02 EE= 2.030160006420D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7545, after 0.7500 - Leave Link 502 at Thu May 23 14:58:56 2019, MaxMem= 671088640 cpu: 537.3 elap: 38.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.19D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 32. - PRISM was handed 670709478 working-precision words and 3274 shell-pairs - IPart= 0 NShTot= 3274 NBatch= 61 AvBLen= 53.7 - PrSmSu: NxtVal= 33. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33461283 working-precision words and 3387 shell-pairs - PRISM was handed 33461283 working-precision words and 3387 shell-pairs - PRISM was handed 33461283 working-precision words and 3387 shell-pairs - PRISM was handed 33461283 working-precision words and 3387 shell-pairs - PRISM was handed 33461283 working-precision words and 3387 shell-pairs - PRISM was handed 33461283 working-precision words and 3387 shell-pairs - PRISM was handed 33461283 working-precision words and 3387 shell-pairs - PRISM was handed 33461283 working-precision words and 3387 shell-pairs - PRISM was handed 33461283 working-precision words and 3387 shell-pairs - PRISM was handed 33461283 working-precision words and 3387 shell-pairs - PRISM was handed 33461283 working-precision words and 3387 shell-pairs - PRISM was handed 33461283 working-precision words and 3387 shell-pairs - PRISM was handed 33461283 working-precision words and 3387 shell-pairs - PRISM was handed 33461283 working-precision words and 3387 shell-pairs - PRISM was handed 33461283 working-precision words and 3387 shell-pairs - PRISM was handed 33461283 working-precision words and 3387 shell-pairs - PRISM was handed 33461283 working-precision words and 3387 shell-pairs - PRISM was handed 33461283 working-precision words and 3387 shell-pairs - PRISM was handed 33461283 working-precision words and 3387 shell-pairs - PRISM was handed 33461283 working-precision words and 3387 shell-pairs - IPart= 0 NShTot= 206 NBatch= 60 AvBLen= 3.4 - IPart= 3 NShTot= 191 NBatch= 48 AvBLen= 4.0 - IPart= 2 NShTot= 193 NBatch= 49 AvBLen= 3.9 - IPart= 5 NShTot= 179 NBatch= 37 AvBLen= 4.8 - IPart= 15 NShTot= 154 NBatch= 24 AvBLen= 6.4 - IPart= 11 NShTot= 161 NBatch= 25 AvBLen= 6.4 - IPart= 16 NShTot= 151 NBatch= 21 AvBLen= 7.2 - IPart= 17 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 8 NShTot= 169 NBatch= 29 AvBLen= 5.8 - IPart= 4 NShTot= 180 NBatch= 38 AvBLen= 4.7 - IPart= 19 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 13 NShTot= 157 NBatch= 24 AvBLen= 6.5 - IPart= 10 NShTot= 164 NBatch= 26 AvBLen= 6.3 - IPart= 6 NShTot= 175 NBatch= 34 AvBLen= 5.1 - IPart= 14 NShTot= 155 NBatch= 24 AvBLen= 6.5 - IPart= 9 NShTot= 168 NBatch= 28 AvBLen= 6.0 - IPart= 7 NShTot= 171 NBatch= 30 AvBLen= 5.7 - IPart= 18 NShTot= 150 NBatch= 21 AvBLen= 7.1 - IPart= 1 NShTot= 203 NBatch= 57 AvBLen= 3.6 - IPart= 12 NShTot= 160 NBatch= 25 AvBLen= 6.4 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 245 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17. - PRISM was handed 33475152 working-precision words and 3157 shell-pairs - PRISM was handed 33475152 working-precision words and 3157 shell-pairs - PRISM was handed 33475152 working-precision words and 3157 shell-pairs - PRISM was handed 33475152 working-precision words and 3157 shell-pairs - PRISM was handed 33475152 working-precision words and 3157 shell-pairs - PRISM was handed 33475152 working-precision words and 3157 shell-pairs - PRISM was handed 33475152 working-precision words and 3157 shell-pairs - PRISM was handed 33475152 working-precision words and 3157 shell-pairs - PRISM was handed 33475152 working-precision words and 3157 shell-pairs - PRISM was handed 33475152 working-precision words and 3157 shell-pairs - PRISM was handed 33475152 working-precision words and 3157 shell-pairs - PRISM was handed 33475152 working-precision words and 3157 shell-pairs - PRISM was handed 33475152 working-precision words and 3157 shell-pairs - PRISM was handed 33475152 working-precision words and 3157 shell-pairs - PRISM was handed 33475152 working-precision words and 3157 shell-pairs - PRISM was handed 33475152 working-precision words and 3157 shell-pairs - PRISM was handed 33475152 working-precision words and 3157 shell-pairs - PRISM was handed 33475152 working-precision words and 3157 shell-pairs - PRISM was handed 33475152 working-precision words and 3157 shell-pairs - PRISM was handed 33475152 working-precision words and 3157 shell-pairs - IPart= 0 NShTot= 2123 NBatch= 193 AvBLen= 11.0 - IPart= 5 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 15 NShTot= 1584 NBatch= 144 AvBLen= 11.0 - IPart= 6 NShTot= 1804 NBatch= 164 AvBLen= 11.0 - IPart= 14 NShTot= 1606 NBatch= 146 AvBLen= 11.0 - IPart= 17 NShTot= 1540 NBatch= 140 AvBLen= 11.0 - IPart= 3 NShTot= 1947 NBatch= 177 AvBLen= 11.0 - IPart= 4 NShTot= 1848 NBatch= 168 AvBLen= 11.0 - IPart= 19 NShTot= 1518 NBatch= 138 AvBLen= 11.0 - IPart= 16 NShTot= 1562 NBatch= 142 AvBLen= 11.0 - IPart= 7 NShTot= 1749 NBatch= 159 AvBLen= 11.0 - IPart= 2 NShTot= 1991 NBatch= 181 AvBLen= 11.0 - IPart= 10 NShTot= 1683 NBatch= 153 AvBLen= 11.0 - IPart= 11 NShTot= 1672 NBatch= 152 AvBLen= 11.0 - IPart= 18 NShTot= 1529 NBatch= 139 AvBLen= 11.0 - IPart= 12 NShTot= 1650 NBatch= 150 AvBLen= 11.0 - IPart= 13 NShTot= 1639 NBatch= 149 AvBLen= 11.0 - IPart= 1 NShTot= 2057 NBatch= 187 AvBLen= 11.0 - IPart= 9 NShTot= 1705 NBatch= 155 AvBLen= 11.0 - IPart= 8 NShTot= 1716 NBatch= 156 AvBLen= 11.0 - PrSmSu: NxtVal= 341. - Force l701 out - I= 0 X= -7.303929528728D-01 Y= 3.388599155575D-01 Z= 4.848569924998D-01 - I= 1 X= -4.171223259612D-01 Y= -2.322652565764D-01 Z= 9.564639467855D+00 - I= 2 X= -2.852923383574D+00 Y= -1.737370643331D+00 Z= -1.125194842272D+01 - I= 3 X= 2.526837678335D+00 Y= 2.582634904847D+00 Z= -2.353732903554D-01 - I= 4 X= 2.737508903072D+00 Y= -2.241561226417D+00 Z= 3.237684650345D-01 - I= 5 X= 2.633733362086D+00 Y= 1.637210453979D+00 Z= 2.943322832228D-02 - I= 6 X= -1.240963512971D+00 Y= 1.532886337389D+00 Z= 1.989350273685D+00 - I= 7 X= -9.522778766600D-01 Y= 1.050891890982D+00 Z= -2.485188802317D+00 - I= 8 X= 1.451449563474D+00 Y= -9.862647803996D-01 Z= 2.393874259867D+00 - I= 9 X= 1.778600864439D+00 Y= -1.423643508127D+00 Z= -1.928700572802D+00 - I= 10 X= -3.637905035461D+00 Y= 1.710951150020D+00 Z= 1.586705396002D+00 - I= 11 X= -2.026938236779D+00 Y= -1.893469322366D+00 Z= 1.343999742571D-02 - Leave Link 701 at Thu May 23 14:58:56 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 14:58:56 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670731823 working-precision words and 3277 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 5371003 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471167 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471167 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471167 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471167 working-precision words and 3277 shell-pairs - PrismC was handed 33471167 working-precision words and 3277 shell-pairs - PrismC was handed 33471167 working-precision words and 3277 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471167 working-precision words and 3277 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33471167 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471167 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471167 working-precision words and 3277 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471167 working-precision words and 3277 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471167 working-precision words and 3277 shell-pairs - PrismC was handed 33471167 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471167 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471167 working-precision words and 3277 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471167 working-precision words and 3277 shell-pairs - PrismC was handed 33471167 working-precision words and 3277 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471167 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471167 working-precision words and 3277 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33471167 working-precision words and 3277 shell-pairs - IPart= 2 NShTot= 362393 NShNF= 362393 NShFF= 0 MinMC= 7 - NShCPU= 362393 NBCPU= 8400 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 164726 NShNF= 164726 NShFF= 0 MinMC= 7 - NShCPU= 164726 NBCPU= 4082 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 217899 NShNF= 217899 NShFF= 0 MinMC= 7 - NShCPU= 217899 NBCPU= 4797 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 353451 NShNF= 353451 NShFF= 0 MinMC= 7 - NShCPU= 353451 NBCPU= 8456 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 176026 NShNF= 176026 NShFF= 0 MinMC= 7 - NShCPU= 176026 NBCPU= 4143 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 176358 NShNF= 176358 NShFF= 0 MinMC= 7 - NShCPU= 176358 NBCPU= 4366 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 165047 NShNF= 165047 NShFF= 0 MinMC= 7 - NShCPU= 165047 NBCPU= 4356 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 203597 NShNF= 203597 NShFF= 0 MinMC= 7 - NShCPU= 203597 NBCPU= 4796 AvBCPU= 42.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 218794 NShNF= 218794 NShFF= 0 MinMC= 7 - NShCPU= 218794 NBCPU= 4922 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 181392 NShNF= 181392 NShFF= 0 MinMC= 7 - NShCPU= 181392 NBCPU= 4559 AvBCPU= 39.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 159620 NShNF= 159620 NShFF= 0 MinMC= 7 - NShCPU= 159620 NBCPU= 4328 AvBCPU= 36.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 223627 NShNF= 223627 NShFF= 0 MinMC= 7 - NShCPU= 223627 NBCPU= 4859 AvBCPU= 46.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 220603 NShNF= 220603 NShFF= 0 MinMC= 7 - NShCPU= 220603 NBCPU= 5275 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 204097 NShNF= 204097 NShFF= 0 MinMC= 7 - NShCPU= 204097 NBCPU= 4820 AvBCPU= 42.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 193608 NShNF= 193608 NShFF= 0 MinMC= 7 - NShCPU= 193608 NBCPU= 4606 AvBCPU= 42.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 213496 NShNF= 213496 NShFF= 0 MinMC= 7 - NShCPU= 213496 NBCPU= 5182 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 217850 NShNF= 217850 NShFF= 0 MinMC= 7 - NShCPU= 217850 NBCPU= 5043 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 192796 NShNF= 192796 NShFF= 0 MinMC= 7 - NShCPU= 192796 NBCPU= 4180 AvBCPU= 46.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 218589 NShNF= 218589 NShFF= 0 MinMC= 7 - NShCPU= 218589 NBCPU= 4952 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 235094 NShNF= 235094 NShFF= 0 MinMC= 7 - NShCPU= 235094 NBCPU= 5131 AvBCPU= 45.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 5777409 LenVP= 33471168 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.88 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 30135 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 0 10132 of 11442 points in 11 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 13 9999 of 11154 points in 10 batches and 68 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 8 8486 of 8892 points in 9 batches and 45 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 6 9705 of 10788 points in 10 batches and 77 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 9 9268 of 10472 points in 12 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 17 8651 of 9552 points in 9 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 7 9810 of 10500 points in 9 batches and 44 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 5 11751 of 14082 points in 13 batches and 61 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 2 17916 of 19596 points in 18 batches and 89 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 16 18261 of 20038 points in 17 batches and 101 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 12 12683 of 13084 points in 10 batches and 32 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 10 10161 of 10838 points in 10 batches and 83 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 3 10408 of 11336 points in 11 batches and 72 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 4 11429 of 12628 points in 13 batches and 90 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 14 10502 of 11308 points in 10 batches and 66 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 11 10104 of 11048 points in 11 batches and 59 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 18 9452 of 10128 points in 9 batches and 54 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 1 10935 of 12368 points in 11 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 19 13090 of 14694 points in 14 batches and 62 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - IPart= 15 12252 of 13106 points in 13 batches and 75 microbatches, Max-NSigAt= 11 Max-NSgAt2= 11 - Force at end of L703 - I= 0 X= -7.303929528728D-01 Y= 3.388599155575D-01 Z= 4.848569924998D-01 - I= 1 X= -4.255180787516D-04 Y= 4.684336579311D-04 Z= -2.007834414961D-04 - I= 2 X= 2.127697637748D-04 Y= -3.196416322313D-04 Z= -2.209657867169D-04 - I= 3 X= 2.548260679105D-04 Y= 1.868738257347D-04 Z= -2.547884885029D-05 - I= 4 X= -6.743242532670D-05 Y= 6.799062386253D-05 Z= 4.499897106769D-05 - I= 5 X= 3.138084786070D-05 Y= -2.616554064105D-05 Z= 4.164150545480D-05 - I= 6 X= -1.592837522422D-04 Y= -1.095135530687D-04 Z= -5.245335390303D-05 - I= 7 X= 1.455954955898D-05 Y= 2.633266032626D-05 Z= 1.756629207117D-05 - I= 8 X= 3.465127304825D-05 Y= -1.641296816046D-05 Z= -3.223103517902D-05 - I= 9 X= -5.584117846191D-05 Y= -2.397369402463D-05 Z= -4.414202717129D-06 - I= 10 X= 1.491030826744D-04 Y= -1.250480124577D-04 Z= 4.407564511251D-04 - I= 11 X= 1.078484994377D-05 Y= -1.288753672863D-04 Z= -8.636550930915D-06 - Leave Link 703 at Thu May 23 14:59:01 2019, MaxMem= 671088640 cpu: 95.6 elap: 4.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 430 IFX = 471 IFXYZ = 504 - IFFX = 537 IFFFX = 537 IFLen = 41 - IFFLen= 0 IFFFLn= 0 IEDerv= 537 - LEDerv= 1637 IFroze= 2582 ICStrt= 98196 - Dipole =-7.30392953D-01 3.38859916D-01 4.84856992D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000425518 0.000468434 -0.000200783 - 2 8 0.000212770 -0.000319642 -0.000220966 - 3 6 0.000254826 0.000186874 -0.000025479 - 4 6 -0.000067432 0.000067991 0.000044999 - 5 1 0.000031381 -0.000026166 0.000041642 - 6 1 -0.000159284 -0.000109514 -0.000052453 - 7 1 0.000014560 0.000026333 0.000017566 - 8 1 0.000034651 -0.000016413 -0.000032231 - 9 1 -0.000055841 -0.000023974 -0.000004414 - 10 1 0.000149103 -0.000125048 0.000440756 - 11 1 0.000010785 -0.000128875 -0.000008637 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000468434 RMS 0.000178263 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1636 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000275699 -0.000324388 0.000509482 - 2 8 0.000127743 -0.000135831 -0.000401870 - 3 6 0.000296461 -0.000036430 0.000106259 - 4 6 -0.000048433 0.000024868 0.000090723 - 5 1 0.000021512 0.000048573 -0.000024110 - 6 1 -0.000180620 -0.000045453 -0.000073665 - 7 1 0.000020384 0.000013559 0.000024792 - 8 1 0.000030227 -0.000025179 -0.000031004 - 9 1 -0.000060006 -0.000004995 -0.000009316 - 10 1 0.000092321 0.000468384 -0.000065023 - 11 1 -0.000023890 0.000016893 -0.000126268 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000509482 RMS 0.000178263 - Final forces over variables, Energy=-2.30712187D+02: - 5.21585575D-05-3.46890456D-05-7.86034811D-05-2.97564095D-05 - -1.09964972D-05-2.33905285D-05 9.19550347D-05-9.15411170D-06 - -6.68915349D-06-2.08291254D-04 3.05819093D-04-2.28157089D-04 - -9.83760956D-05 6.11509941D-05-9.04280057D-05-5.35154656D-06 - 3.25902499D-05-8.22165555D-06 1.16898608D-05 2.38299281D-04 - 3.09871325D-05-5.97776831D-04-5.53019981D-05 2.10334692D-04 - 1.92853949D-04-7.28700656D-04 5.85039781D-05-1.15152374D-04 - -2.83876990D-05 3.47197792D-05-7.60847445D-05 5.84756119D-05 - 1.34619005D-05-9.73426231D-05 3.72177332D-05 6.17042191D-05 - -4.91003045D-05 8.54600518D-05-1.50165752D-04-8.95731278D-05 - 5.37277324D-05 - Leave Link 716 at Thu May 23 14:59:01 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000423191 RMS 0.000137819 - Search for a saddle point. - Step number 100 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 69 70 71 99 100 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00069 0.00006 0.00179 0.00244 0.00384 - Eigenvalues --- 0.01956 0.02902 0.03755 0.04523 0.04573 - Eigenvalues --- 0.04819 0.09061 0.11533 0.11920 0.13490 - Eigenvalues --- 0.14205 0.16186 0.17529 0.29857 0.33734 - Eigenvalues --- 0.33923 0.34303 0.34907 0.35161 0.36663 - Eigenvalues --- 0.48827 0.53023 - Eigenvectors required to have negative eigenvalues: - D3 D13 D14 D1 D15 - 1 -0.53058 0.41258 0.40642 -0.40483 0.40420 - R3 D2 A3 A16 D12 - 1 0.11035 -0.10142 0.09717 0.05741 -0.05148 - RFO step: Lambda0=1.356794728D-06 Lambda=-4.42649150D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.03213782 RMS(Int)= 0.00705913 - Iteration 2 RMS(Cart)= 0.00132252 RMS(Int)= 0.00004420 - Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00004401 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004401 - ITry= 1 IFail=0 DXMaxC= 1.16D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47281 -0.00027 0.00000 0.00041 0.00041 2.47322 - R2 1.83734 0.00010 0.00000 0.00009 0.00009 1.83743 - R3 5.11930 -0.00007 0.00000 -0.03498 -0.03498 5.08432 - R4 2.87897 -0.00006 0.00000 -0.00025 -0.00025 2.87873 - R5 2.05974 -0.00002 0.00000 0.00010 0.00010 2.05984 - R6 2.05912 -0.00001 0.00000 0.00005 0.00005 2.05916 - R7 2.05927 0.00002 0.00000 -0.00017 -0.00017 2.05910 - R8 2.05966 0.00001 0.00000 -0.00003 -0.00003 2.05964 - R9 2.05955 0.00002 0.00000 0.00002 0.00002 2.05957 - R10 2.05794 -0.00010 0.00000 -0.00018 -0.00018 2.05776 - A1 1.84856 -0.00042 0.00000 -0.00778 -0.00797 1.84059 - A2 1.30236 0.00035 0.00000 0.01012 0.00993 1.31229 - A3 3.11030 0.00026 0.00000 -0.01146 -0.01151 3.09878 - A4 1.94470 0.00002 0.00000 0.00006 0.00006 1.94476 - A5 1.93617 0.00015 0.00000 0.00143 0.00143 1.93760 - A6 1.93632 -0.00007 0.00000 -0.00034 -0.00034 1.93598 - A7 1.88391 -0.00011 0.00000 -0.00161 -0.00161 1.88231 - A8 1.88489 -0.00001 0.00000 -0.00038 -0.00038 1.88450 - A9 1.87524 0.00001 0.00000 0.00079 0.00079 1.87603 - A10 1.94214 0.00007 0.00000 0.00071 0.00071 1.94285 - A11 1.94020 0.00001 0.00000 -0.00038 -0.00038 1.93982 - A12 1.93425 -0.00026 0.00000 -0.00198 -0.00199 1.93227 - A13 1.87871 -0.00001 0.00000 0.00048 0.00048 1.87919 - A14 1.88598 0.00012 0.00000 0.00054 0.00054 1.88652 - A15 1.88003 0.00008 0.00000 0.00073 0.00072 1.88075 - A16 2.15451 -0.00011 0.00000 0.01693 0.01693 2.17144 - D1 1.86934 0.00016 0.00000 -0.03741 -0.03738 1.83196 - D2 1.83785 -0.00024 0.00000 -0.07207 -0.07205 1.76580 - D3 -2.56763 -0.00017 0.00000 -0.10661 -0.10663 -2.67426 - D4 1.04528 0.00006 0.00000 0.01194 0.01194 1.05722 - D5 -1.04859 0.00002 0.00000 0.01111 0.01111 -1.03748 - D6 -3.13885 0.00009 0.00000 0.01176 0.01176 -3.12709 - D7 -1.05417 0.00008 0.00000 0.01297 0.01297 -1.04120 - D8 3.13515 0.00004 0.00000 0.01213 0.01214 -3.13590 - D9 1.04489 0.00011 0.00000 0.01279 0.01279 1.05768 - D10 -3.13713 0.00001 0.00000 0.01127 0.01127 -3.12586 - D11 1.05219 -0.00003 0.00000 0.01043 0.01043 1.06262 - D12 -1.03807 0.00004 0.00000 0.01109 0.01109 -1.02698 - D13 -0.37400 -0.00008 0.00000 -0.02121 -0.02121 -0.39521 - D14 1.75819 -0.00008 0.00000 -0.02122 -0.02122 1.73697 - D15 -2.49992 0.00002 0.00000 -0.02000 -0.02000 -2.51992 - Item Value Threshold Converged? - Maximum Force 0.000423 0.000450 YES - RMS Force 0.000138 0.000300 YES - Maximum Displacement 0.116493 0.001800 NO - RMS Displacement 0.032205 0.001200 NO - Predicted change in Energy=-2.175681D-05 - Optimization stopped. - -- Number of steps exceeded, NStep= 100 - -- Flag reset to prevent archiving. - ---------------------------- - ! Non-Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3088 -DE/DX = -0.0003 ! - ! R2 R(1,10) 0.9723 -DE/DX = 0.0001 ! - ! R3 R(1,11) 2.6905 -DE/DX = -0.0001 ! - ! R4 R(3,4) 1.5234 -DE/DX = -0.0001 ! - ! R5 R(3,5) 1.09 -DE/DX = 0.0 ! - ! R6 R(3,6) 1.0897 -DE/DX = 0.0 ! - ! R7 R(3,7) 1.0896 -DE/DX = 0.0 ! - ! R8 R(4,8) 1.0899 -DE/DX = 0.0 ! - ! R9 R(4,9) 1.0899 -DE/DX = 0.0 ! - ! R10 R(4,11) 1.0889 -DE/DX = -0.0001 ! - ! A1 A(2,1,10) 105.4579 -DE/DX = -0.0004 ! - ! A2 A(2,1,11) 75.1888 -DE/DX = 0.0003 ! - ! A3 A(10,1,11) 177.5471 -DE/DX = 0.0003 ! - ! A4 A(4,3,5) 111.4263 -DE/DX = 0.0 ! - ! A5 A(4,3,6) 111.0162 -DE/DX = 0.0002 ! - ! A6 A(4,3,7) 110.9234 -DE/DX = -0.0001 ! - ! A7 A(5,3,6) 107.8482 -DE/DX = -0.0001 ! - ! A8 A(5,3,7) 107.9742 -DE/DX = 0.0 ! - ! A9 A(6,3,7) 107.4887 -DE/DX = 0.0 ! - ! A10 A(3,4,8) 111.3173 -DE/DX = 0.0001 ! - ! A11 A(3,4,9) 111.1437 -DE/DX = 0.0 ! - ! A12 A(3,4,11) 110.7108 -DE/DX = -0.0003 ! - ! A13 A(8,4,9) 107.6698 -DE/DX = 0.0 ! - ! A14 A(8,4,11) 108.0898 -DE/DX = 0.0001 ! - ! A15 A(9,4,11) 107.7592 -DE/DX = 0.0001 ! - ! A16 A(1,11,4) 124.4141 -DE/DX = -0.0001 ! - ! D1 D(2,1,10,11) 104.9633 -DE/DX = 0.0002 ! - ! D2 D(2,1,11,4) 101.173 -DE/DX = -0.0002 ! - ! D3 D(10,1,11,4) -153.2236 -DE/DX = -0.0002 ! - ! D4 D(5,3,4,8) 60.574 -DE/DX = 0.0001 ! - ! D5 D(5,3,4,9) -59.4433 -DE/DX = 0.0 ! - ! D6 D(5,3,4,11) -179.169 -DE/DX = 0.0001 ! - ! D7 D(6,3,4,8) -59.6564 -DE/DX = 0.0001 ! - ! D8 D(6,3,4,9) -179.6737 -DE/DX = 0.0 ! - ! D9 D(6,3,4,11) 60.6006 -DE/DX = 0.0001 ! - ! D10 D(7,3,4,8) -179.0988 -DE/DX = 0.0 ! - ! D11 D(7,3,4,9) 60.8839 -DE/DX = 0.0 ! - ! D12 D(7,3,4,11) -58.8418 -DE/DX = 0.0 ! - ! D13 D(3,4,11,1) -22.6439 -DE/DX = -0.0001 ! - ! D14 D(8,4,11,1) 99.5211 -DE/DX = -0.0001 ! - ! D15 D(9,4,11,1) -144.3806 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Largest change from initial coordinates is atom 7 1.363 Angstoms. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 14:59:01 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.441061 -0.425460 -0.598349 - 2 8 0 1.411382 0.807868 -0.162078 - 3 6 0 -1.815711 0.069920 -0.375025 - 4 6 0 -1.566616 -0.396375 1.053797 - 5 1 0 -2.878052 0.056991 -0.618525 - 6 1 0 -1.299826 -0.571159 -1.089302 - 7 1 0 -1.448739 1.085270 -0.522955 - 8 1 0 -1.927680 -1.413350 1.206557 - 9 1 0 -2.075754 0.246252 1.771862 - 10 1 0 2.156466 -0.458494 -1.255947 - 11 1 0 -0.503150 -0.377034 1.287512 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.308554 0.000000 - 3 C 3.301794 3.317235 0.000000 - 4 C 3.431699 3.434680 1.523488 0.000000 - 5 H 4.346022 4.378517 1.089967 2.173032 0.000000 - 6 H 2.788320 3.179955 1.089638 2.166702 1.762669 - 7 H 3.261738 2.896114 1.089718 2.166867 1.763357 - 8 H 3.947408 4.237488 2.171181 1.089927 2.529038 - 9 H 4.293844 4.026867 2.169756 1.089866 2.528528 - 10 H 0.972280 1.831768 4.102857 4.381793 5.100824 - 11 H 2.709017 2.677823 2.164859 1.089016 3.075958 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756895 0.000000 - 8 H 2.524767 3.076312 0.000000 - 9 H 3.075140 2.522556 1.759481 0.000000 - 10 H 3.462141 3.989735 4.863735 5.251284 0.000000 - 11 H 2.514283 2.512024 1.763459 1.759593 3.680947 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.02D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -1.641653 0.024523 0.586840 - 2 8 0 -1.616808 -0.146758 -0.710218 - 3 6 0 1.503524 0.781837 -0.073599 - 4 6 0 1.671659 -0.722726 0.096798 - 5 1 0 2.465055 1.294733 -0.053023 - 6 1 0 0.884626 1.196933 0.721367 - 7 1 0 1.017952 1.014688 -1.020957 - 8 1 0 2.152928 -0.962033 1.044981 - 9 1 0 2.284886 -1.142921 -0.700195 - 10 1 0 -2.494807 0.447285 0.783637 - 11 1 0 0.705952 -1.225472 0.072022 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.7634802 2.7022176 2.6378218 - Leave Link 202 at Thu May 23 14:59:01 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -19.75666 -19.71730 -10.51078 -10.50907 -1.35108 - Alpha occ. eigenvalues -- -0.99669 -0.83906 -0.68988 -0.66389 -0.60441 - Alpha occ. eigenvalues -- -0.58001 -0.49251 -0.49055 -0.41609 -0.39659 - Alpha occ. eigenvalues -- -0.39443 -0.38982 -0.38715 - Alpha virt. eigenvalues -- 0.04432 0.09199 0.12466 0.14496 0.15309 - Alpha virt. eigenvalues -- 0.16612 0.18165 0.19631 0.25362 0.29752 - Alpha virt. eigenvalues -- 0.31585 0.31901 0.32177 0.32801 0.40288 - Alpha virt. eigenvalues -- 0.48451 0.48761 0.50457 0.51373 0.52988 - Alpha virt. eigenvalues -- 0.54067 0.54834 0.56310 0.58251 0.58811 - Alpha virt. eigenvalues -- 0.61763 0.62214 0.65301 0.66896 0.69835 - Alpha virt. eigenvalues -- 0.70631 0.73187 0.80243 0.83398 0.84174 - Alpha virt. eigenvalues -- 0.88832 0.94941 0.96940 0.99330 1.00104 - Alpha virt. eigenvalues -- 1.02746 1.09427 1.11277 1.12656 1.13137 - Alpha virt. eigenvalues -- 1.13812 1.16667 1.19893 1.21384 1.21609 - Alpha virt. eigenvalues -- 1.29381 1.29765 1.30704 1.33151 1.33996 - Alpha virt. eigenvalues -- 1.36209 1.41814 1.42376 1.43635 1.46644 - Alpha virt. eigenvalues -- 1.53392 1.54982 1.56664 1.58655 1.61881 - Alpha virt. eigenvalues -- 1.63282 1.64462 1.82620 2.00360 2.03202 - Alpha virt. eigenvalues -- 2.15381 2.20536 2.21055 2.23197 2.25633 - Alpha virt. eigenvalues -- 2.31626 2.35514 2.36390 2.41501 2.46277 - Alpha virt. eigenvalues -- 2.55508 2.58941 2.61593 2.63850 2.79130 - Alpha virt. eigenvalues -- 2.79835 2.80146 2.82533 2.88465 2.89531 - Alpha virt. eigenvalues -- 2.91281 2.95782 2.96772 3.00984 3.09232 - Alpha virt. eigenvalues -- 3.10176 3.11618 3.12195 3.13399 3.15460 - Alpha virt. eigenvalues -- 3.17726 3.21918 3.25831 3.25872 3.32661 - Alpha virt. eigenvalues -- 3.34468 3.35734 3.42872 3.43420 3.45744 - Alpha virt. eigenvalues -- 3.46191 3.46422 3.53833 3.55892 3.56065 - Alpha virt. eigenvalues -- 3.56153 3.63585 3.67134 3.69597 3.72154 - Alpha virt. eigenvalues -- 3.75748 3.76155 3.77072 3.77862 3.79069 - Alpha virt. eigenvalues -- 3.79589 3.83586 3.89146 3.90313 3.99006 - Alpha virt. eigenvalues -- 3.99675 4.01392 4.02051 4.03651 4.05176 - Alpha virt. eigenvalues -- 4.07910 4.08388 4.10779 4.12775 4.22454 - Alpha virt. eigenvalues -- 4.26688 4.27935 4.30213 4.32713 4.34055 - Alpha virt. eigenvalues -- 4.37916 4.47721 4.58119 4.71294 4.77024 - Alpha virt. eigenvalues -- 4.77633 4.79118 4.80546 4.80720 4.81939 - Alpha virt. eigenvalues -- 4.82523 4.82759 4.87773 4.91013 4.93864 - Alpha virt. eigenvalues -- 4.94928 5.02393 5.12585 5.16894 5.25972 - Alpha virt. eigenvalues -- 5.29850 5.30340 5.30662 5.30837 5.31098 - Alpha virt. eigenvalues -- 5.31551 5.33008 5.39878 5.42372 5.43132 - Alpha virt. eigenvalues -- 5.63041 5.80327 5.80568 5.83150 5.86648 - Alpha virt. eigenvalues -- 6.00006 6.13500 6.18084 6.21209 6.31191 - Alpha virt. eigenvalues -- 6.31675 6.34706 6.35529 6.42296 6.52828 - Alpha virt. eigenvalues -- 6.54966 6.79649 6.95534 7.01700 7.20136 - Alpha virt. eigenvalues -- 7.53718 9.19951 11.62893 13.27785 13.34996 - Beta occ. eigenvalues -- -19.74923 -19.70216 -10.51076 -10.50908 -1.31796 - Beta occ. eigenvalues -- -0.94788 -0.83901 -0.68979 -0.64479 -0.55701 - Beta occ. eigenvalues -- -0.50537 -0.49234 -0.48794 -0.41606 -0.39217 - Beta occ. eigenvalues -- -0.39193 -0.36331 - Beta virt. eigenvalues -- -0.06723 0.04660 0.09209 0.12464 0.14534 - Beta virt. eigenvalues -- 0.15302 0.16925 0.18213 0.21195 0.25367 - Beta virt. eigenvalues -- 0.29738 0.31605 0.31917 0.32198 0.32782 - Beta virt. eigenvalues -- 0.40442 0.48427 0.48790 0.50498 0.51411 - Beta virt. eigenvalues -- 0.53170 0.54106 0.54950 0.56539 0.58491 - Beta virt. eigenvalues -- 0.58942 0.62555 0.62916 0.65397 0.66963 - Beta virt. eigenvalues -- 0.70617 0.71891 0.73621 0.80559 0.83508 - Beta virt. eigenvalues -- 0.84399 0.88983 0.95147 0.97214 0.99432 - Beta virt. eigenvalues -- 1.00151 1.03031 1.09451 1.11337 1.12695 - Beta virt. eigenvalues -- 1.13230 1.13841 1.16904 1.20004 1.21398 - Beta virt. eigenvalues -- 1.21761 1.29566 1.30040 1.32929 1.33613 - Beta virt. eigenvalues -- 1.34561 1.37311 1.42029 1.42572 1.43662 - Beta virt. eigenvalues -- 1.46821 1.53783 1.56322 1.57923 1.59256 - Beta virt. eigenvalues -- 1.62055 1.64101 1.64533 1.83771 2.01400 - Beta virt. eigenvalues -- 2.03454 2.16898 2.20649 2.21256 2.23503 - Beta virt. eigenvalues -- 2.26103 2.31644 2.35532 2.36419 2.41514 - Beta virt. eigenvalues -- 2.46254 2.55803 2.58960 2.61610 2.63863 - Beta virt. eigenvalues -- 2.79135 2.79840 2.80146 2.82534 2.88468 - Beta virt. eigenvalues -- 2.89539 2.91283 2.95786 2.96795 3.00999 - Beta virt. eigenvalues -- 3.09238 3.10187 3.11638 3.12203 3.13418 - Beta virt. eigenvalues -- 3.15495 3.18369 3.22135 3.25857 3.25873 - Beta virt. eigenvalues -- 3.32687 3.34476 3.37759 3.42917 3.43425 - Beta virt. eigenvalues -- 3.45746 3.46209 3.46439 3.54398 3.55896 - Beta virt. eigenvalues -- 3.56102 3.56240 3.66085 3.68118 3.69735 - Beta virt. eigenvalues -- 3.74386 3.76166 3.76635 3.77451 3.78513 - Beta virt. eigenvalues -- 3.79590 3.81985 3.83892 3.89149 3.90538 - Beta virt. eigenvalues -- 3.99070 3.99750 4.01476 4.02135 4.03945 - Beta virt. eigenvalues -- 4.05919 4.07947 4.08802 4.11015 4.13500 - Beta virt. eigenvalues -- 4.22441 4.26687 4.27939 4.30220 4.32766 - Beta virt. eigenvalues -- 4.34097 4.38061 4.47721 4.58418 4.73028 - Beta virt. eigenvalues -- 4.77548 4.78091 4.79162 4.80551 4.80790 - Beta virt. eigenvalues -- 4.81955 4.82611 4.82775 4.89377 4.91732 - Beta virt. eigenvalues -- 4.93866 4.94945 5.03552 5.16256 5.18640 - Beta virt. eigenvalues -- 5.26012 5.29971 5.30494 5.30840 5.30979 - Beta virt. eigenvalues -- 5.31106 5.31558 5.33331 5.39890 5.42375 - Beta virt. eigenvalues -- 5.43155 5.64436 5.80313 5.80600 5.83166 - Beta virt. eigenvalues -- 5.86707 6.01115 6.17644 6.25418 6.28766 - Beta virt. eigenvalues -- 6.34567 6.35145 6.36921 6.40095 6.42893 - Beta virt. eigenvalues -- 6.54323 6.57076 6.80413 6.96011 7.04756 - Beta virt. eigenvalues -- 7.20009 7.55141 9.21876 11.63541 13.27780 - Beta virt. eigenvalues -- 13.34991 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 7.722323 0.077239 -0.004214 -0.000980 0.000152 0.007682 - 2 O 0.077239 8.097536 -0.001294 -0.002186 0.000076 -0.003150 - 3 C -0.004214 -0.001294 4.975129 0.304082 0.403942 0.398037 - 4 C -0.000980 -0.002186 0.304082 4.934560 -0.034787 -0.042546 - 5 H 0.000152 0.000076 0.403942 -0.034787 0.586187 -0.031309 - 6 H 0.007682 -0.003150 0.398037 -0.042546 -0.031309 0.607690 - 7 H -0.001468 0.004363 0.401419 -0.041067 -0.029858 -0.044264 - 8 H -0.000513 0.000404 -0.037695 0.400696 -0.005837 -0.006018 - 9 H 0.000185 -0.000452 -0.036355 0.401201 -0.005753 0.008253 - 10 H 0.308037 -0.032424 0.000360 -0.000055 0.000006 -0.000559 - 11 H 0.002196 0.005015 -0.036416 0.399592 0.007838 -0.006464 - 7 8 9 10 11 - 1 O -0.001468 -0.000513 0.000185 0.308037 0.002196 - 2 O 0.004363 0.000404 -0.000452 -0.032424 0.005015 - 3 C 0.401419 -0.037695 -0.036355 0.000360 -0.036416 - 4 C -0.041067 0.400696 0.401201 -0.000055 0.399592 - 5 H -0.029858 -0.005837 -0.005753 0.000006 0.007838 - 6 H -0.044264 -0.006018 0.008253 -0.000559 -0.006464 - 7 H 0.590471 0.007981 -0.005595 0.000133 -0.005752 - 8 H 0.007981 0.615560 -0.039479 0.000016 -0.034982 - 9 H -0.005595 -0.039479 0.609478 -0.000012 -0.034361 - 10 H 0.000133 0.000016 -0.000012 0.450753 0.000427 - 11 H -0.005752 -0.034982 -0.034361 0.000427 0.583340 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 O 0.392481 -0.137698 -0.001596 -0.000017 -0.000075 0.001327 - 2 O -0.137698 0.896348 -0.000406 0.000361 0.000002 -0.000870 - 3 C -0.001596 -0.000406 0.001251 0.000898 0.000300 -0.000223 - 4 C -0.000017 0.000361 0.000898 -0.004190 -0.000444 0.000240 - 5 H -0.000075 0.000002 0.000300 -0.000444 0.002127 -0.000971 - 6 H 0.001327 -0.000870 -0.000223 0.000240 -0.000971 0.000010 - 7 H -0.000520 0.000997 -0.000898 0.001429 -0.000365 0.001426 - 8 H 0.000055 -0.000055 -0.000347 0.000849 -0.000083 0.000246 - 9 H -0.000017 0.000071 -0.000215 0.000273 0.000078 -0.000108 - 10 H 0.001783 -0.000808 -0.000037 0.000024 -0.000001 0.000052 - 11 H 0.000191 -0.001687 -0.000256 0.000781 0.000052 0.000116 - 7 8 9 10 11 - 1 O -0.000520 0.000055 -0.000017 0.001783 0.000191 - 2 O 0.000997 -0.000055 0.000071 -0.000808 -0.001687 - 3 C -0.000898 -0.000347 -0.000215 -0.000037 -0.000256 - 4 C 0.001429 0.000849 0.000273 0.000024 0.000781 - 5 H -0.000365 -0.000083 0.000078 -0.000001 0.000052 - 6 H 0.001426 0.000246 -0.000108 0.000052 0.000116 - 7 H -0.004062 -0.000117 0.000095 -0.000019 -0.000048 - 8 H -0.000117 -0.000507 0.000203 -0.000003 -0.000362 - 9 H 0.000095 0.000203 -0.000229 0.000001 -0.000173 - 10 H -0.000019 -0.000003 0.000001 -0.011308 -0.000082 - 11 H -0.000048 -0.000362 -0.000173 -0.000082 0.001376 - Mulliken charges and spin densities: - 1 2 - 1 O -0.110640 0.255916 - 2 O -0.145127 0.756257 - 3 C -0.366995 -0.001527 - 4 C -0.318510 0.000203 - 5 H 0.109345 0.000621 - 6 H 0.112648 0.001245 - 7 H 0.123637 -0.002084 - 8 H 0.099866 -0.000120 - 9 H 0.102890 -0.000020 - 10 H 0.273320 -0.010399 - 11 H 0.119567 -0.000091 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 O 0.162680 0.245517 - 2 O -0.145127 0.756257 - 3 C -0.021366 -0.001745 - 4 C 0.003813 -0.000028 - Electronic spatial extent (au): = 492.8987 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -1.8565 Y= 0.8613 Z= 1.2324 Tot= 2.3890 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -19.7737 YY= -26.3789 ZZ= -26.1463 - XY= -2.0777 XZ= -3.6460 YZ= 0.6794 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 4.3259 YY= -2.2793 ZZ= -2.0467 - XY= -2.0777 XZ= -3.6460 YZ= 0.6794 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -38.3355 YYY= -0.1259 ZZZ= 1.0869 XYY= -8.0611 - XXY= 5.5306 XXZ= 9.7488 XZZ= -6.5992 YZZ= 0.6695 - YYZ= 0.2680 XYZ= -1.7126 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -394.3928 YYYY= -103.9004 ZZZZ= -66.1784 XXXY= -12.1765 - XXXZ= -28.0867 YYYX= -0.3851 YYYZ= 1.6915 ZZZX= -3.7944 - ZZZY= 1.4563 XXYY= -90.1576 XXZZ= -82.4679 YYZZ= -27.8373 - XXYZ= 5.8822 YYXZ= -1.5079 ZZXY= -2.9271 - N-N= 1.220865979731D+02 E-N=-7.853114709057D+02 KE= 2.294966844019D+02 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 O(17) 0.04349 -26.36610 -9.40808 -8.79478 - 2 O(17) 0.16829 -102.01444 -36.40129 -34.02835 - 3 C(13) 0.00041 0.45611 0.16275 0.15214 - 4 C(13) -0.00063 -0.70319 -0.25092 -0.23456 - 5 H(1) 0.00001 0.04487 0.01601 0.01497 - 6 H(1) -0.00006 -0.25357 -0.09048 -0.08458 - 7 H(1) 0.00023 1.03708 0.37006 0.34593 - 8 H(1) 0.00001 0.06253 0.02231 0.02086 - 9 H(1) 0.00002 0.07241 0.02584 0.02415 - 10 H(1) -0.00645 -28.84212 -10.29159 -9.62070 - 11 H(1) -0.00000 -0.01770 -0.00632 -0.00590 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom -0.313376 1.084876 -0.771500 - 2 Atom -0.743309 2.310490 -1.567180 - 3 Atom 0.006167 -0.004543 -0.001624 - 4 Atom 0.005268 -0.002720 -0.002548 - 5 Atom 0.003037 -0.001357 -0.001680 - 6 Atom 0.005895 -0.002980 -0.002914 - 7 Atom 0.008428 -0.003895 -0.004533 - 8 Atom 0.002926 -0.001621 -0.001304 - 9 Atom 0.003557 -0.001563 -0.001994 - 10 Atom 0.036589 -0.008680 -0.027908 - 11 Atom 0.008415 -0.003044 -0.005371 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.830683 -0.126678 -0.219989 - 2 Atom 1.824252 -0.218543 -0.488893 - 3 Atom 0.002588 0.002135 0.000313 - 4 Atom -0.002340 0.001302 -0.000301 - 5 Atom 0.001646 0.000352 0.000102 - 6 Atom 0.004976 0.003689 0.001971 - 7 Atom 0.005215 -0.002036 -0.001048 - 8 Atom -0.001180 0.001672 -0.000392 - 9 Atom -0.001540 -0.000305 0.000077 - 10 Atom -0.033310 -0.032629 0.015033 - 11 Atom -0.007486 0.003035 -0.001420 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.8043 58.195 20.766 19.412 0.2319 0.0113 0.9727 - 1 O(17) Bbb -0.6954 50.318 17.955 16.784 0.8772 -0.4345 -0.2041 - Bcc 1.4996 -108.513 -38.720 -36.196 0.4204 0.9006 -0.1107 - - Baa -1.6293 117.897 42.069 39.326 -0.1822 0.2037 0.9619 - 2 O(17) Bbb -1.5931 115.272 41.132 38.451 0.8889 -0.3841 0.2497 - Bcc 3.2224 -233.169 -83.201 -77.777 0.4204 0.9005 -0.1111 - - Baa -0.0051 -0.690 -0.246 -0.230 -0.2324 0.9711 0.0546 - 3 C(13) Bbb -0.0021 -0.286 -0.102 -0.096 -0.2164 -0.1064 0.9705 - Bcc 0.0073 0.977 0.349 0.326 0.9482 0.2138 0.2349 - - Baa -0.0034 -0.451 -0.161 -0.150 0.2723 0.9587 -0.0817 - 4 C(13) Bbb -0.0027 -0.369 -0.132 -0.123 -0.1251 0.1195 0.9849 - Bcc 0.0061 0.820 0.293 0.273 0.9540 -0.2580 0.1525 - - Baa -0.0019 -1.017 -0.363 -0.339 -0.3197 0.9449 0.0699 - 5 H(1) Bbb -0.0017 -0.909 -0.325 -0.303 -0.0433 -0.0883 0.9952 - Bcc 0.0036 1.926 0.687 0.643 0.9465 0.3151 0.0691 - - Baa -0.0053 -2.821 -1.007 -0.941 -0.3198 0.9112 -0.2596 - 6 H(1) Bbb -0.0042 -2.260 -0.807 -0.754 -0.3920 0.1221 0.9118 - Bcc 0.0095 5.082 1.813 1.695 0.8626 0.3934 0.3182 - - Baa -0.0059 -3.139 -1.120 -1.047 -0.2967 0.9175 0.2648 - 7 H(1) Bbb -0.0048 -2.558 -0.913 -0.853 0.2263 -0.2018 0.9529 - Bcc 0.0107 5.697 2.033 1.900 0.9278 0.3426 -0.1478 - - Baa -0.0019 -1.023 -0.365 -0.341 0.3443 0.8510 -0.3965 - 8 H(1) Bbb -0.0019 -1.001 -0.357 -0.334 -0.1830 0.4751 0.8607 - Bcc 0.0038 2.023 0.722 0.675 0.9208 -0.2238 0.3193 - - Baa -0.0020 -1.074 -0.383 -0.358 0.1270 0.2705 0.9543 - 9 H(1) Bbb -0.0020 -1.061 -0.379 -0.354 0.2406 0.9250 -0.2942 - Bcc 0.0040 2.135 0.762 0.712 0.9623 -0.2670 -0.0524 - - Baa -0.0416 -22.193 -7.919 -7.403 0.3641 -0.0562 0.9297 - 10 H(1) Bbb -0.0261 -13.925 -4.969 -4.645 0.4209 0.9003 -0.1104 - Bcc 0.0677 36.117 12.888 12.047 0.8308 -0.4315 -0.3514 - - Baa -0.0067 -3.600 -1.285 -1.201 0.4554 0.8856 -0.0909 - 11 H(1) Bbb -0.0060 -3.193 -1.139 -1.065 -0.1216 0.1631 0.9791 - Bcc 0.0127 6.793 2.424 2.266 0.8819 -0.4349 0.1820 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu May 23 14:59:02 2019, MaxMem= 671088640 cpu: 7.1 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l9999.exe) - - - THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. - -- A. EINSTEIN - Error termination request processed by link 9999. - Error termination via Lnk1e in /shared/centos7/gaussian/g16/l9999.exe at Thu May 23 14:59:02 2019. - Job cpu time: 0 days 21 hours 23 minutes 37.9 seconds. - Elapsed time: 0 days 1 hours 27 minutes 18.7 seconds. - File lengths (MBytes): RWF= 1328 Int= 0 D2E= 0 Chk= 32 Scr= 32 diff --git a/test/bin/log-files/CC+[O]O_[CH2]C+OO_reverse_center_0.log b/test/bin/log-files/CC+[O]O_[CH2]C+OO_reverse_center_0.log deleted file mode 100644 index 6f4ec9eb..00000000 --- a/test/bin/log-files/CC+[O]O_[CH2]C+OO_reverse_center_0.log +++ /dev/null @@ -1,12999 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /shared/centos7/gaussian/g16/l1.exe "/scratch/harms.n/gauss_scrdir/Gau-23880.inp" -scrdir="/scratch/harms.n/gauss_scrdir/" - Entering Link 1 = /shared/centos7/gaussian/g16/l1.exe PID= 23881. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, - Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision A.03, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. - - ****************************************** - Gaussian 16: EM64L-G16RevA.03 25-Dec-2016 - 23-May-2019 - ****************************************** - %nprocshared=20 - Will use up to 20 processors via shared memory. - %mem=5GB - ---------------------------------------------------------------------- - #p m062x/cc-pVTZ Opt=(ts,calcfc,noeigentest,ModRedun,maxcycles=900) sc - f=(maxcycle=900) - ---------------------------------------------------------------------- - 1/5=1,6=900,10=4,11=1,18=120,26=3,38=1/1,3; - 2/9=110,12=2,17=6,18=5,40=1/2; - 3/5=16,6=1,11=2,25=1,30=1,71=2,74=-55,140=1/1,2,3; - 4//1; - 5/5=2,7=900,38=5/2; - 8/6=4,10=90,11=11/1; - 11/6=1,8=1,9=11,15=111,16=1/1,2,10; - 10/6=1,13=1/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/10=1,18=20,25=1/1,2,3,16; - 1/5=1,6=900,10=4,11=1,18=20,26=3/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=16,6=1,11=2,25=1,30=1,71=1,74=-55/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=900,38=5/2; - 7//1,2,3,16; - 1/5=1,6=900,11=1,18=20,26=3/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Thu May 23 11:59:48 2019, MaxMem= 671088640 cpu: 28.9 elap: 1.5 - (Enter /shared/centos7/gaussian/g16/l101.exe) - ------------------------------ - Gaussian input prepared by ASE - ------------------------------ - Symbolic Z-matrix: - Charge = 0 Multiplicity = 2 - O 1.9644 0.53397 -0.0113 - O 1.2946 -0.56704 0.3635 - C -2.18763 0.26765 0.25609 - C -0.97333 -0.27546 -0.47512 - H -3.06176 0.29904 -0.39647 - H -2.01189 1.27833 0.6215 - H -2.44151 -0.3564 1.11206 - H -0.67577 0.3567 -1.31242 - H -1.12258 -1.29193 -0.83599 - H 2.24946 0.34682 -0.91781 - H -0.04219 -0.32122 0.22571 - - Add virtual bond connecting atoms H11 and O2 Dist= 2.58D+00. - The following ModRedundant input section has been read: - B 1 3 F - B 1 5 F - B 1 6 F - B 1 7 F - B 1 8 F - B 1 9 F - B 1 10 F - B 3 5 F - B 3 6 F - B 3 7 F - B 3 8 F - B 3 9 F - B 3 10 F - B 5 6 F - B 5 7 F - B 5 8 F - B 5 9 F - B 5 10 F - B 6 7 F - B 6 8 F - B 6 9 F - B 6 10 F - B 7 8 F - B 7 9 F - B 7 10 F - B 8 9 F - B 8 10 F - B 9 10 F - - ITRead= 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 11 NQM= 11 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 16 12 12 1 1 1 1 1 1 - AtmWgt= 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 0 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 11 - IAtWgt= 1 - AtmWgt= 1.0078250 - NucSpn= 1 - AtZEff= -0.0000000 - NQMom= 0.0000000 - NMagM= 2.7928460 - AtZNuc= 1.0000000 - Leave Link 101 at Thu May 23 11:59:48 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3421 calculate D2E/DX2 analytically ! - ! R2 R(1,3) 4.1691 frozen, calculate D2E/DX2 analyt! - ! R3 R(1,5) 5.0464 frozen, calculate D2E/DX2 analyt! - ! R4 R(1,6) 4.0946 frozen, calculate D2E/DX2 analyt! - ! R5 R(1,7) 4.6332 frozen, calculate D2E/DX2 analyt! - ! R6 R(1,8) 2.9487 frozen, calculate D2E/DX2 analyt! - ! R7 R(1,9) 3.6801 frozen, calculate D2E/DX2 analyt! - ! R8 R(1,10) 0.9685 frozen, calculate D2E/DX2 analyt! - ! R9 R(2,11) 1.3662 calculate D2E/DX2 analytically ! - ! R10 R(3,4) 1.518 calculate D2E/DX2 analytically ! - ! R11 R(3,5) 1.0913 frozen, calculate D2E/DX2 analyt! - ! R12 R(3,6) 1.089 frozen, calculate D2E/DX2 analyt! - ! R13 R(3,7) 1.0893 frozen, calculate D2E/DX2 analyt! - ! R14 R(3,8) 2.1803 frozen, calculate D2E/DX2 analyt! - ! R15 R(3,9) 2.1816 frozen, calculate D2E/DX2 analyt! - ! R16 R(3,10) 4.5904 frozen, calculate D2E/DX2 analyt! - ! R17 R(4,8) 1.0905 calculate D2E/DX2 analytically ! - ! R18 R(4,9) 1.0889 calculate D2E/DX2 analytically ! - ! R19 R(4,11) 1.1663 calculate D2E/DX2 analytically ! - ! R20 R(5,6) 1.76 frozen, calculate D2E/DX2 analyt! - ! R21 R(5,7) 1.7578 frozen, calculate D2E/DX2 analyt! - ! R22 R(5,8) 2.5564 frozen, calculate D2E/DX2 analyt! - ! R23 R(5,9) 2.5465 frozen, calculate D2E/DX2 analyt! - ! R24 R(5,10) 5.337 frozen, calculate D2E/DX2 analyt! - ! R25 R(6,7) 1.76 frozen, calculate D2E/DX2 analyt! - ! R26 R(6,8) 2.5248 frozen, calculate D2E/DX2 analyt! - ! R27 R(6,9) 3.0857 frozen, calculate D2E/DX2 analyt! - ! R28 R(6,10) 4.6256 frozen, calculate D2E/DX2 analyt! - ! R29 R(7,8) 3.0829 frozen, calculate D2E/DX2 analyt! - ! R30 R(7,9) 2.5317 frozen, calculate D2E/DX2 analyt! - ! R31 R(7,10) 5.1595 frozen, calculate D2E/DX2 analyt! - ! R32 R(8,9) 1.7733 frozen, calculate D2E/DX2 analyt! - ! R33 R(8,10) 2.9517 frozen, calculate D2E/DX2 analyt! - ! R34 R(9,10) 3.75 frozen, calculate D2E/DX2 analyt! - ! A1 A(2,1,10) 104.4621 calculate D2E/DX2 analytically ! - ! A2 A(1,2,11) 108.2133 calculate D2E/DX2 analytically ! - ! A3 A(4,3,5) 111.2854 calculate D2E/DX2 analytically ! - ! A4 A(4,3,6) 111.3834 calculate D2E/DX2 analytically ! - ! A5 A(4,3,7) 111.1 calculate D2E/DX2 analytically ! - ! A6 A(5,3,6) 107.6508 calculate D2E/DX2 analytically ! - ! A7 A(5,3,7) 107.4379 calculate D2E/DX2 analytically ! - ! A8 A(6,3,7) 107.7965 calculate D2E/DX2 analytically ! - ! A9 A(3,4,8) 112.3785 calculate D2E/DX2 analytically ! - ! A10 A(3,4,9) 112.5809 calculate D2E/DX2 analytically ! - ! A11 A(3,4,11) 111.2992 calculate D2E/DX2 analytically ! - ! A12 A(8,4,9) 108.9098 calculate D2E/DX2 analytically ! - ! A13 A(8,4,11) 105.4423 calculate D2E/DX2 analytically ! - ! A14 A(9,4,11) 105.7798 calculate D2E/DX2 analytically ! - ! A15 A(2,11,4) 148.0881 calculate D2E/DX2 analytically ! - ! D1 D(10,1,2,11) -99.4048 calculate D2E/DX2 analytically ! - ! D2 D(1,2,11,4) 82.347 calculate D2E/DX2 analytically ! - ! D3 D(5,3,4,8) 62.6802 calculate D2E/DX2 analytically ! - ! D4 D(5,3,4,9) -60.7416 calculate D2E/DX2 analytically ! - ! D5 D(5,3,4,11) -179.3124 calculate D2E/DX2 analytically ! - ! D6 D(6,3,4,8) -57.4535 calculate D2E/DX2 analytically ! - ! D7 D(6,3,4,9) 179.1247 calculate D2E/DX2 analytically ! - ! D8 D(6,3,4,11) 60.5539 calculate D2E/DX2 analytically ! - ! D9 D(7,3,4,8) -177.6464 calculate D2E/DX2 analytically ! - ! D10 D(7,3,4,9) 58.9318 calculate D2E/DX2 analytically ! - ! D11 D(7,3,4,11) -59.639 calculate D2E/DX2 analytically ! - ! D12 D(3,4,11,2) -174.4623 calculate D2E/DX2 analytically ! - ! D13 D(8,4,11,2) -52.3461 calculate D2E/DX2 analytically ! - ! D14 D(9,4,11,2) 62.9595 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 100 maximum allowed number of steps= 100. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:59:48 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.964403 0.533973 -0.011300 - 2 8 0 1.294595 -0.567036 0.363499 - 3 6 0 -2.187630 0.267653 0.256094 - 4 6 0 -0.973328 -0.275461 -0.475124 - 5 1 0 -3.061762 0.299044 -0.396465 - 6 1 0 -2.011891 1.278333 0.621498 - 7 1 0 -2.441510 -0.356395 1.112063 - 8 1 0 -0.675772 0.356700 -1.312423 - 9 1 0 -1.122578 -1.291930 -0.835985 - 10 1 0 2.249462 0.346819 -0.917805 - 11 1 0 -0.042187 -0.321218 0.225705 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.342139 0.000000 - 3 C 4.169149 3.582476 0.000000 - 4 C 3.082301 2.435524 1.517953 0.000000 - 5 H 5.046373 4.506161 1.091295 2.167441 0.000000 - 6 H 4.094560 3.795366 1.088980 2.166903 1.759967 - 7 H 4.633224 3.816176 1.089300 2.163625 1.757831 - 8 H 2.948707 2.746698 2.180342 1.090521 2.556414 - 9 H 3.680147 2.794094 2.181575 1.088901 2.546529 - 10 H 0.968523 1.840826 4.590435 3.312035 5.336963 - 11 H 2.194066 1.366162 2.224998 1.166310 3.144782 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759989 0.000000 - 8 H 2.524811 3.082932 0.000000 - 9 H 3.085674 2.531738 1.773305 0.000000 - 10 H 4.625614 5.159466 2.951748 3.750046 0.000000 - 11 H 2.568063 2.558050 1.796341 1.799086 2.646799 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.964403 -0.533973 0.011300 - 2 8 0 1.294595 0.567036 -0.363499 - 3 6 0 -2.187630 -0.267653 -0.256094 - 4 6 0 -0.973328 0.275461 0.475124 - 5 1 0 -3.061762 -0.299044 0.396465 - 6 1 0 -2.011891 -1.278333 -0.621498 - 7 1 0 -2.441510 0.356395 -1.112063 - 8 1 0 -0.675772 -0.356700 1.312423 - 9 1 0 -1.122578 1.291930 0.835985 - 10 1 0 2.249462 -0.346819 0.917805 - 11 1 0 -0.042187 0.321218 -0.225705 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.4112303 2.6108434 2.5475406 - Leave Link 202 at Thu May 23 11:59:48 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 124.9884839979 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:59:48 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.14D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:59:49 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:59:49 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.631372388718 - JPrj=0 DoOrth=F DoCkMO=F. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Leave Link 401 at Thu May 23 11:59:49 2019, MaxMem= 671088640 cpu: 13.5 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.508174395302 - DIIS: error= 3.20D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.508174395302 IErMin= 1 ErrMin= 3.20D-02 - ErrMax= 3.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-01 BMatP= 7.78D-01 - IDIUse=3 WtCom= 6.80D-01 WtEn= 3.20D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - GapD= 0.311 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=2.33D-03 MaxDP=7.76D-02 OVMax= 2.62D-01 - - Cycle 2 Pass 0 IDiag 1: - E= -230.592687843642 Delta-E= -0.084513448340 Rises=F Damp=T - DIIS: error= 6.80D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.592687843642 IErMin= 2 ErrMin= 6.80D-03 - ErrMax= 6.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-02 BMatP= 7.78D-01 - IDIUse=3 WtCom= 9.32D-01 WtEn= 6.80D-02 - Coeff-Com: -0.869D-01 0.109D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.810D-01 0.108D+01 - Gap= 0.396 Goal= None Shift= 0.000 - Gap= 0.352 Goal= None Shift= 0.000 - RMSDP=4.74D-04 MaxDP=1.50D-02 DE=-8.45D-02 OVMax= 1.35D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -230.676697330031 Delta-E= -0.084009486389 Rises=F Damp=F - DIIS: error= 4.42D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.676697330031 IErMin= 3 ErrMin= 4.42D-03 - ErrMax= 4.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 6.19D-02 - IDIUse=3 WtCom= 9.56D-01 WtEn= 4.42D-02 - Coeff-Com: -0.803D-01 0.359D+00 0.721D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.767D-01 0.344D+00 0.733D+00 - Gap= 0.375 Goal= None Shift= 0.000 - Gap= 0.281 Goal= None Shift= 0.000 - RMSDP=2.28D-04 MaxDP=8.62D-03 DE=-8.40D-02 OVMax= 3.78D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.680037305807 Delta-E= -0.003339975775 Rises=F Damp=F - DIIS: error= 1.84D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.680037305807 IErMin= 4 ErrMin= 1.84D-03 - ErrMax= 1.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-03 BMatP= 1.73D-02 - IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02 - Coeff-Com: -0.286D-01 0.655D-01 0.361D+00 0.602D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.281D-01 0.643D-01 0.355D+00 0.609D+00 - Gap= 0.375 Goal= None Shift= 0.000 - Gap= 0.284 Goal= None Shift= 0.000 - RMSDP=8.33D-05 MaxDP=3.47D-03 DE=-3.34D-03 OVMax= 7.54D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.680867971177 Delta-E= -0.000830665370 Rises=F Damp=F - DIIS: error= 8.68D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.680867971177 IErMin= 5 ErrMin= 8.68D-04 - ErrMax= 8.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-04 BMatP= 4.60D-03 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.68D-03 - Coeff-Com: -0.261D-02-0.467D-02 0.732D-01 0.208D+00 0.726D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.259D-02-0.463D-02 0.726D-01 0.206D+00 0.728D+00 - Gap= 0.374 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=3.88D-05 MaxDP=2.09D-03 DE=-8.31D-04 OVMax= 8.16D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.681008955640 Delta-E= -0.000140984463 Rises=F Damp=F - DIIS: error= 4.50D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.681008955640 IErMin= 6 ErrMin= 4.50D-04 - ErrMax= 4.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 3.63D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.50D-03 - Coeff-Com: 0.903D-02-0.273D-01-0.801D-01-0.127D+00 0.406D+00 0.819D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.899D-02-0.272D-01-0.797D-01-0.127D+00 0.405D+00 0.820D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=3.77D-05 MaxDP=1.33D-03 DE=-1.41D-04 OVMax= 4.96D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.681096243895 Delta-E= -0.000087288255 Rises=F Damp=F - DIIS: error= 1.92D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.681096243895 IErMin= 7 ErrMin= 1.92D-04 - ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.14D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 - Coeff-Com: 0.244D-02-0.292D-02-0.314D-01-0.101D+00-0.773D-01 0.167D+00 - Coeff-Com: 0.104D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: 0.243D-02-0.291D-02-0.313D-01-0.101D+00-0.772D-01 0.167D+00 - Coeff: 0.104D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.09D-05 MaxDP=8.36D-04 DE=-8.73D-05 OVMax= 3.54D-03 - - Cycle 8 Pass 0 IDiag 1: - E= -230.681116709900 Delta-E= -0.000020466005 Rises=F Damp=F - DIIS: error= 4.45D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.681116709900 IErMin= 8 ErrMin= 4.45D-05 - ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-06 BMatP= 2.06D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.135D-02 0.355D-02 0.172D-01 0.290D-01-0.325D-01-0.138D+00 - Coeff-Com: -0.152D+00 0.127D+01 - Coeff: -0.135D-02 0.355D-02 0.172D-01 0.290D-01-0.325D-01-0.138D+00 - Coeff: -0.152D+00 0.127D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=9.44D-06 MaxDP=3.18D-04 DE=-2.05D-05 OVMax= 2.46D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 9 Pass 1 IDiag 1: - E= -230.681118019713 Delta-E= -0.000001309813 Rises=F Damp=F - DIIS: error= 2.75D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.681118019713 IErMin= 1 ErrMin= 2.75D-05 - ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 1.32D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=9.44D-06 MaxDP=3.18D-04 DE=-1.31D-06 OVMax= 8.74D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.681118749275 Delta-E= -0.000000729562 Rises=F Damp=F - DIIS: error= 1.99D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.681118749275 IErMin= 2 ErrMin= 1.99D-05 - ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-07 BMatP= 1.32D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.328D+00 0.672D+00 - Coeff: 0.328D+00 0.672D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.90D-06 MaxDP=6.87D-05 DE=-7.30D-07 OVMax= 5.41D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.681119103050 Delta-E= -0.000000353775 Rises=F Damp=F - DIIS: error= 1.33D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.681119103050 IErMin= 3 ErrMin= 1.33D-05 - ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 5.83D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.151D+00 0.182D+00 0.969D+00 - Coeff: -0.151D+00 0.182D+00 0.969D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.39D-06 MaxDP=9.83D-05 DE=-3.54D-07 OVMax= 6.84D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.681119440772 Delta-E= -0.000000337722 Rises=F Damp=F - DIIS: error= 1.10D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.681119440772 IErMin= 4 ErrMin= 1.10D-05 - ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 2.18D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.147D+00-0.135D+00 0.222D+00 0.106D+01 - Coeff: -0.147D+00-0.135D+00 0.222D+00 0.106D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.40D-06 MaxDP=1.01D-04 DE=-3.38D-07 OVMax= 7.19D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.681119680925 Delta-E= -0.000000240153 Rises=F Damp=F - DIIS: error= 7.18D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.681119680925 IErMin= 5 ErrMin= 7.18D-06 - ErrMax= 7.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-08 BMatP= 1.03D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.460D-01-0.284D+00-0.865D+00 0.824D+00 0.128D+01 - Coeff: 0.460D-01-0.284D+00-0.865D+00 0.824D+00 0.128D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=3.89D-06 MaxDP=1.66D-04 DE=-2.40D-07 OVMax= 1.14D-03 - - Cycle 14 Pass 1 IDiag 1: - E= -230.681119892804 Delta-E= -0.000000211880 Rises=F Damp=F - DIIS: error= 2.96D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.681119892804 IErMin= 6 ErrMin= 2.96D-06 - ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 6.88D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.338D-01-0.863D-01-0.305D+00 0.904D-01 0.466D+00 0.801D+00 - Coeff: 0.338D-01-0.863D-01-0.305D+00 0.904D-01 0.466D+00 0.801D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=8.87D-07 MaxDP=3.76D-05 DE=-2.12D-07 OVMax= 2.33D-04 - - Cycle 15 Pass 1 IDiag 1: - E= -230.681119911081 Delta-E= -0.000000018277 Rises=F Damp=F - DIIS: error= 1.68D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.681119911081 IErMin= 7 ErrMin= 1.68D-06 - ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-09 BMatP= 1.09D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.181D-01 0.147D+00 0.481D+00-0.538D+00-0.615D+00 0.240D+00 - Coeff-Com: 0.130D+01 - Coeff: -0.181D-01 0.147D+00 0.481D+00-0.538D+00-0.615D+00 0.240D+00 - Coeff: 0.130D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=7.17D-07 MaxDP=3.00D-05 DE=-1.83D-08 OVMax= 1.73D-04 - - Cycle 16 Pass 1 IDiag 1: - E= -230.681119918422 Delta-E= -0.000000007341 Rises=F Damp=F - DIIS: error= 5.43D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.681119918422 IErMin= 8 ErrMin= 5.43D-07 - ErrMax= 5.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-10 BMatP= 3.84D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.745D-02 0.301D-01 0.114D+00-0.967D-01-0.138D+00-0.962D-01 - Coeff-Com: 0.168D+00 0.103D+01 - Coeff: -0.745D-02 0.301D-01 0.114D+00-0.967D-01-0.138D+00-0.962D-01 - Coeff: 0.168D+00 0.103D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.69D-07 MaxDP=6.85D-06 DE=-7.34D-09 OVMax= 4.25D-05 - - Cycle 17 Pass 1 IDiag 1: - E= -230.681119918914 Delta-E= -0.000000000493 Rises=F Damp=F - DIIS: error= 2.85D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.681119918914 IErMin= 9 ErrMin= 2.85D-07 - ErrMax= 2.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-11 BMatP= 3.23D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.128D-02-0.168D-01-0.476D-01 0.563D-01 0.718D-01-0.577D-01 - Coeff-Com: -0.161D+00 0.183D+00 0.970D+00 - Coeff: 0.128D-02-0.168D-01-0.476D-01 0.563D-01 0.718D-01-0.577D-01 - Coeff: -0.161D+00 0.183D+00 0.970D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=3.94D-08 MaxDP=1.44D-06 DE=-4.93D-10 OVMax= 8.30D-06 - - Cycle 18 Pass 1 IDiag 1: - E= -230.681119918960 Delta-E= -0.000000000046 Rises=F Damp=F - DIIS: error= 1.14D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.681119918960 IErMin=10 ErrMin= 1.14D-07 - ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 5.71D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.179D-02-0.111D-01-0.361D-01 0.346D-01 0.505D-01-0.563D-02 - Coeff-Com: -0.762D-01-0.130D+00 0.294D+00 0.878D+00 - Coeff: 0.179D-02-0.111D-01-0.361D-01 0.346D-01 0.505D-01-0.563D-02 - Coeff: -0.762D-01-0.130D+00 0.294D+00 0.878D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.33D-08 MaxDP=4.88D-07 DE=-4.58D-11 OVMax= 2.62D-06 - - Cycle 19 Pass 1 IDiag 1: - E= -230.681119918968 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 2.08D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.681119918968 IErMin=11 ErrMin= 2.08D-08 - ErrMax= 2.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-13 BMatP= 1.04D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.139D-03 0.202D-02 0.577D-02-0.730D-02-0.775D-02 0.466D-02 - Coeff-Com: 0.226D-01-0.264D-01-0.116D+00 0.172D-01 0.111D+01 - Coeff: -0.139D-03 0.202D-02 0.577D-02-0.730D-02-0.775D-02 0.466D-02 - Coeff: 0.226D-01-0.264D-01-0.116D+00 0.172D-01 0.111D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=3.95D-09 MaxDP=1.31D-07 DE=-8.07D-12 OVMax= 5.49D-07 - - SCF Done: E(UM062X) = -230.681119919 A.U. after 19 cycles - NFock= 19 Conv=0.39D-08 -V/T= 2.0049 - = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5030 - = 0.000000000000E+00 - KE= 2.295517855781D+02 PE=-7.911306768478D+02 EE= 2.059092873529D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7559, after 0.7500 - Leave Link 502 at Thu May 23 12:00:36 2019, MaxMem= 671088640 cpu: 610.2 elap: 46.5 - (Enter /shared/centos7/gaussian/g16/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 218 - NBasis= 218 NAE= 18 NBE= 17 NFC= 0 NFV= 0 - NROrb= 218 NOA= 18 NOB= 17 NVA= 200 NVB= 201 - - **** Warning!!: The largest alpha MO coefficient is 0.11951427D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.11946958D+02 - - Leave Link 801 at Thu May 23 12:00:36 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l1101.exe) - Using compressed storage, NAtomX= 11. - Will process 12 centers per pass. - Leave Link 1101 at Thu May 23 12:00:36 2019, MaxMem= 671088640 cpu: 6.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Thu May 23 12:00:36 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 11. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 671087712. - G2DrvN: will do 12 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Thu May 23 12:01:46 2019, MaxMem= 671088640 cpu: 1395.3 elap: 69.8 - (Enter /shared/centos7/gaussian/g16/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=11111111111 - Direct CPHF calculation. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - 3286 words used for storage of precomputed grid. - Keep R1 and R2 ints in memory in canonical form, NReq=591298479. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - MDV= 671088640 using IRadAn= 1. - Solving linear equations simultaneously, MaxMat= 0. - There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. - 30 vectors produced by pass 0 Test12= 1.95D-14 2.78D-09 XBig12= 1.29D-01 1.49D-01. - AX will form 30 AO Fock derivatives at one time. - 30 vectors produced by pass 1 Test12= 1.95D-14 2.78D-09 XBig12= 9.48D-03 4.49D-02. - 30 vectors produced by pass 2 Test12= 1.95D-14 2.78D-09 XBig12= 5.73D-04 5.96D-03. - 30 vectors produced by pass 3 Test12= 1.95D-14 2.78D-09 XBig12= 1.21D-05 5.61D-04. - 30 vectors produced by pass 4 Test12= 1.95D-14 2.78D-09 XBig12= 2.45D-07 1.10D-04. - 30 vectors produced by pass 5 Test12= 1.95D-14 2.78D-09 XBig12= 3.29D-09 8.37D-06. - 30 vectors produced by pass 6 Test12= 1.95D-14 2.78D-09 XBig12= 2.74D-11 8.60D-07. - 12 vectors produced by pass 7 Test12= 1.95D-14 2.78D-09 XBig12= 1.85D-13 6.41D-08. - 4 vectors produced by pass 8 Test12= 1.95D-14 2.78D-09 XBig12= 1.31D-15 4.15D-09. - InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 - Solved reduced A of dimension 226 with 30 vectors. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Thu May 23 12:03:07 2019, MaxMem= 671088640 cpu: 1605.0 elap: 80.3 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -19.72567 -19.71120 -10.52567 -10.52275 -1.31859 - Alpha occ. eigenvalues -- -0.99965 -0.85309 -0.71250 -0.64335 -0.60308 - Alpha occ. eigenvalues -- -0.56234 -0.50732 -0.49000 -0.43353 -0.41842 - Alpha occ. eigenvalues -- -0.40679 -0.39112 -0.32523 - Alpha virt. eigenvalues -- 0.05220 0.08048 0.12229 0.13807 0.14631 - Alpha virt. eigenvalues -- 0.15875 0.16925 0.20719 0.24705 0.29867 - Alpha virt. eigenvalues -- 0.30737 0.31075 0.32372 0.37172 0.42355 - Alpha virt. eigenvalues -- 0.47208 0.47448 0.49434 0.50013 0.52517 - Alpha virt. eigenvalues -- 0.53296 0.53684 0.55595 0.56185 0.58371 - Alpha virt. eigenvalues -- 0.59081 0.64803 0.67349 0.70561 0.71044 - Alpha virt. eigenvalues -- 0.72153 0.75253 0.79084 0.83612 0.84693 - Alpha virt. eigenvalues -- 0.88314 0.91713 0.96767 0.98430 1.01217 - Alpha virt. eigenvalues -- 1.08337 1.09486 1.10121 1.10500 1.11561 - Alpha virt. eigenvalues -- 1.14357 1.15460 1.17540 1.19178 1.22451 - Alpha virt. eigenvalues -- 1.27308 1.31467 1.32824 1.35650 1.36670 - Alpha virt. eigenvalues -- 1.41074 1.42681 1.46393 1.50870 1.51262 - Alpha virt. eigenvalues -- 1.54346 1.57275 1.59675 1.63048 1.67550 - Alpha virt. eigenvalues -- 1.77344 1.88375 1.93265 1.97337 2.09764 - Alpha virt. eigenvalues -- 2.17258 2.20304 2.24271 2.24912 2.29107 - Alpha virt. eigenvalues -- 2.34566 2.37196 2.39710 2.43996 2.45595 - Alpha virt. eigenvalues -- 2.56709 2.58050 2.61864 2.68199 2.77968 - Alpha virt. eigenvalues -- 2.79439 2.82018 2.83097 2.88669 2.91157 - Alpha virt. eigenvalues -- 2.93385 2.94914 2.97120 2.99265 3.07073 - Alpha virt. eigenvalues -- 3.08529 3.09066 3.13640 3.14256 3.16661 - Alpha virt. eigenvalues -- 3.22439 3.23609 3.24859 3.27767 3.29728 - Alpha virt. eigenvalues -- 3.32498 3.39904 3.41468 3.41801 3.43330 - Alpha virt. eigenvalues -- 3.45268 3.46539 3.50560 3.53164 3.53920 - Alpha virt. eigenvalues -- 3.57917 3.66747 3.69776 3.71549 3.72383 - Alpha virt. eigenvalues -- 3.75498 3.75671 3.76877 3.77495 3.80787 - Alpha virt. eigenvalues -- 3.84969 3.86223 3.88836 3.94774 3.96833 - Alpha virt. eigenvalues -- 3.97568 3.98213 4.02461 4.04201 4.06106 - Alpha virt. eigenvalues -- 4.07845 4.10602 4.11411 4.16383 4.21612 - Alpha virt. eigenvalues -- 4.23002 4.27528 4.28340 4.30797 4.35735 - Alpha virt. eigenvalues -- 4.37026 4.44477 4.52158 4.60986 4.64233 - Alpha virt. eigenvalues -- 4.76323 4.78430 4.78784 4.79208 4.83253 - Alpha virt. eigenvalues -- 4.86673 4.89940 4.92631 4.95348 4.98775 - Alpha virt. eigenvalues -- 5.04078 5.08592 5.11529 5.18538 5.20705 - Alpha virt. eigenvalues -- 5.25535 5.26511 5.30855 5.31183 5.37105 - Alpha virt. eigenvalues -- 5.39428 5.40343 5.45803 5.54809 5.67785 - Alpha virt. eigenvalues -- 5.79554 5.80167 5.82023 5.91206 5.98721 - Alpha virt. eigenvalues -- 6.15907 6.27960 6.31315 6.33756 6.37741 - Alpha virt. eigenvalues -- 6.42109 6.48384 6.52144 6.57649 6.59270 - Alpha virt. eigenvalues -- 6.81490 6.85251 7.16773 7.22607 7.29731 - Alpha virt. eigenvalues -- 7.57074 9.51688 11.39143 13.06007 13.30996 - Beta occ. eigenvalues -- -19.72113 -19.69677 -10.52323 -10.52265 -1.29120 - Beta occ. eigenvalues -- -0.96014 -0.84619 -0.70127 -0.62867 -0.56061 - Beta occ. eigenvalues -- -0.51850 -0.50257 -0.47498 -0.42688 -0.40512 - Beta occ. eigenvalues -- -0.37570 -0.36149 - Beta virt. eigenvalues -- -0.07353 0.05444 0.08058 0.12421 0.13947 - Beta virt. eigenvalues -- 0.14745 0.16009 0.17727 0.21383 0.24919 - Beta virt. eigenvalues -- 0.29921 0.31037 0.31209 0.32593 0.37565 - Beta virt. eigenvalues -- 0.42498 0.47606 0.47949 0.49743 0.50392 - Beta virt. eigenvalues -- 0.52796 0.53485 0.53999 0.55932 0.57081 - Beta virt. eigenvalues -- 0.58844 0.59515 0.65048 0.67504 0.71478 - Beta virt. eigenvalues -- 0.71678 0.72480 0.75336 0.79440 0.83767 - Beta virt. eigenvalues -- 0.85225 0.88496 0.91822 0.96942 0.98591 - Beta virt. eigenvalues -- 1.01353 1.08426 1.09718 1.10206 1.10589 - Beta virt. eigenvalues -- 1.11805 1.14592 1.16165 1.17806 1.19233 - Beta virt. eigenvalues -- 1.22768 1.27617 1.32017 1.32999 1.35884 - Beta virt. eigenvalues -- 1.37108 1.41215 1.42802 1.46984 1.51494 - Beta virt. eigenvalues -- 1.51950 1.54729 1.57501 1.59775 1.63389 - Beta virt. eigenvalues -- 1.68242 1.78157 1.89671 1.93588 1.98126 - Beta virt. eigenvalues -- 2.11008 2.17866 2.20500 2.24842 2.25250 - Beta virt. eigenvalues -- 2.29550 2.34707 2.37394 2.39950 2.43843 - Beta virt. eigenvalues -- 2.46435 2.57029 2.58359 2.62342 2.68241 - Beta virt. eigenvalues -- 2.78091 2.79704 2.82222 2.83738 2.88966 - Beta virt. eigenvalues -- 2.91446 2.93827 2.95201 2.97532 2.99634 - Beta virt. eigenvalues -- 3.07339 3.08688 3.09380 3.14470 3.14871 - Beta virt. eigenvalues -- 3.17509 3.22597 3.23802 3.25256 3.28021 - Beta virt. eigenvalues -- 3.29567 3.32399 3.39930 3.41486 3.41774 - Beta virt. eigenvalues -- 3.43518 3.45474 3.46982 3.50856 3.53230 - Beta virt. eigenvalues -- 3.53896 3.58089 3.67501 3.70141 3.71621 - Beta virt. eigenvalues -- 3.72510 3.75435 3.75822 3.77345 3.77696 - Beta virt. eigenvalues -- 3.80926 3.85178 3.86364 3.88439 3.94990 - Beta virt. eigenvalues -- 3.97129 3.97565 3.98720 4.01891 4.04510 - Beta virt. eigenvalues -- 4.06186 4.08004 4.10566 4.11741 4.17284 - Beta virt. eigenvalues -- 4.21722 4.22812 4.27609 4.28651 4.30954 - Beta virt. eigenvalues -- 4.36511 4.37221 4.44721 4.52454 4.61438 - Beta virt. eigenvalues -- 4.64507 4.76383 4.78606 4.78911 4.79585 - Beta virt. eigenvalues -- 4.83803 4.86961 4.90328 4.93179 4.96220 - Beta virt. eigenvalues -- 4.99568 5.04636 5.09167 5.12209 5.19045 - Beta virt. eigenvalues -- 5.20806 5.25780 5.26813 5.30953 5.31271 - Beta virt. eigenvalues -- 5.37361 5.40385 5.40846 5.46673 5.56156 - Beta virt. eigenvalues -- 5.68598 5.79923 5.80290 5.83258 5.91250 - Beta virt. eigenvalues -- 5.99646 6.17252 6.31472 6.34503 6.35349 - Beta virt. eigenvalues -- 6.38817 6.44689 6.53190 6.54377 6.60324 - Beta virt. eigenvalues -- 6.61696 6.81988 6.88544 7.17218 7.23292 - Beta virt. eigenvalues -- 7.32982 7.58412 9.53137 11.39545 13.06099 - Beta virt. eigenvalues -- 13.31053 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 7.815974 0.060747 -0.000056 0.006367 -0.000020 0.000493 - 2 O 0.060747 8.123620 0.005478 -0.082839 -0.000157 0.000026 - 3 C -0.000056 0.005478 4.907863 0.286872 0.393888 0.404710 - 4 C 0.006367 -0.082839 0.286872 5.130598 -0.032899 -0.040520 - 5 H -0.000020 -0.000157 0.393888 -0.032899 0.619625 -0.038416 - 6 H 0.000493 0.000026 0.404710 -0.040520 -0.038416 0.602790 - 7 H -0.000062 0.000198 0.407254 -0.041662 -0.038469 -0.034886 - 8 H 0.003760 -0.001882 -0.033893 0.382562 -0.006179 -0.004866 - 9 H 0.000514 0.002266 -0.031582 0.385960 -0.006163 0.007317 - 10 H 0.307761 -0.033272 0.000020 -0.004623 -0.000011 -0.000009 - 11 H -0.020103 0.063087 -0.030052 0.373778 0.004996 -0.003935 - 7 8 9 10 11 - 1 O -0.000062 0.003760 0.000514 0.307761 -0.020103 - 2 O 0.000198 -0.001882 0.002266 -0.033272 0.063087 - 3 C 0.407254 -0.033893 -0.031582 0.000020 -0.030052 - 4 C -0.041662 0.382562 0.385960 -0.004623 0.373778 - 5 H -0.038469 -0.006179 -0.006163 -0.000011 0.004996 - 6 H -0.034886 -0.004866 0.007317 -0.000009 -0.003935 - 7 H 0.601218 0.007303 -0.005142 0.000013 -0.003716 - 8 H 0.007303 0.614077 -0.037678 0.001479 -0.026198 - 9 H -0.005142 -0.037678 0.591625 -0.000126 -0.021938 - 10 H 0.000013 0.001479 -0.000126 0.456586 0.001556 - 11 H -0.003716 -0.026198 -0.021938 0.001556 0.481921 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 O 0.228535 -0.098189 -0.000990 0.012574 0.000052 -0.000088 - 2 O -0.098189 0.837100 0.005294 -0.070670 -0.000302 0.000076 - 3 C -0.000990 0.005294 0.001897 -0.015976 0.002307 0.001485 - 4 C 0.012574 -0.070670 -0.015976 0.265357 -0.005424 -0.001383 - 5 H 0.000052 -0.000302 0.002307 -0.005424 0.021133 -0.000541 - 6 H -0.000088 0.000076 0.001485 -0.001383 -0.000541 0.000879 - 7 H -0.000031 0.000391 0.002286 -0.002361 -0.001741 0.000342 - 8 H -0.001039 0.001635 0.002331 0.000976 0.000078 -0.000069 - 9 H -0.000374 0.001845 0.002023 -0.000307 -0.000257 -0.000192 - 10 H 0.002738 -0.001523 0.000005 0.000609 0.000002 -0.000001 - 11 H 0.010105 -0.038688 -0.004789 0.046161 0.000463 0.000314 - 7 8 9 10 11 - 1 O -0.000031 -0.001039 -0.000374 0.002738 0.010105 - 2 O 0.000391 0.001635 0.001845 -0.001523 -0.038688 - 3 C 0.002286 0.002331 0.002023 0.000005 -0.004789 - 4 C -0.002361 0.000976 -0.000307 0.000609 0.046161 - 5 H -0.001741 0.000078 -0.000257 0.000002 0.000463 - 6 H 0.000342 -0.000069 -0.000192 -0.000001 0.000314 - 7 H 0.002682 -0.000067 0.000337 -0.000001 -0.000553 - 8 H -0.000067 -0.015779 0.000383 -0.000208 0.001653 - 9 H 0.000337 0.000383 -0.013887 -0.000010 0.000765 - 10 H -0.000001 -0.000208 -0.000010 -0.008083 -0.000305 - 11 H -0.000553 0.001653 0.000765 -0.000305 -0.022137 - Mulliken charges and spin densities: - 1 2 - 1 O -0.175377 0.153294 - 2 O -0.137272 0.636970 - 3 C -0.310501 -0.004128 - 4 C -0.363593 0.229556 - 5 H 0.103805 0.015769 - 6 H 0.107295 0.000823 - 7 H 0.107951 0.001283 - 8 H 0.101514 -0.010105 - 9 H 0.114948 -0.009675 - 10 H 0.270625 -0.006778 - 11 H 0.180605 -0.007009 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 O 0.095249 0.146516 - 2 O -0.137272 0.636970 - 3 C 0.008550 0.013747 - 4 C 0.033474 0.202767 - APT charges: - 1 - 1 O -0.446189 - 2 O -0.114329 - 3 C -1.140472 - 4 C -0.605195 - 5 H 0.450527 - 6 H 0.277197 - 7 H 0.344773 - 8 H 0.241268 - 9 H 0.329457 - 10 H 0.527838 - 11 H 0.135125 - Sum of APT charges = -0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 O 0.081649 - 2 O -0.114329 - 3 C -0.067975 - 4 C 0.100655 - Electronic spatial extent (au): = 493.1683 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.2610 Y= -0.2060 Z= 1.7810 Tot= 1.8118 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -23.8928 YY= -26.9208 ZZ= -24.8488 - XY= -0.5863 XZ= 4.1431 YZ= -0.5970 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.3280 YY= -1.7000 ZZ= 0.3720 - XY= -0.5863 XZ= 4.1431 YZ= -0.5970 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 24.4948 YYY= 0.1359 ZZZ= 1.1827 XYY= 3.5832 - XXY= -0.0694 XXZ= 9.6864 XZZ= 8.9008 YZZ= -0.8179 - YYZ= -0.0939 XYZ= -1.1592 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -476.5828 YYYY= -65.2107 ZZZZ= -59.6301 XXXY= -4.4241 - XXXZ= 18.5382 YYYX= -2.6416 YYYZ= -0.6115 ZZZX= 5.6157 - ZZZY= -2.9335 XXYY= -96.1530 XXZZ= -83.3063 YYZZ= -20.3597 - XXYZ= -4.7790 YYXZ= 1.1534 ZZXY= -2.9138 - N-N= 1.249884839979D+02 E-N=-7.911306747301D+02 KE= 2.295517855780D+02 - Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 - Approx polarizability: 60.292 -4.199 43.251 -0.670 -2.192 40.776 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 O(17) 0.01777 -10.76989 -3.84296 -3.59245 - 2 O(17) 0.16586 -100.54658 -35.87752 -33.53873 - 3 C(13) 0.00132 1.48739 0.53074 0.49614 - 4 C(13) 0.09988 112.28120 40.06472 37.45298 - 5 H(1) 0.00828 36.98887 13.19855 12.33816 - 6 H(1) 0.00085 3.80105 1.35631 1.26789 - 7 H(1) 0.00106 4.74210 1.69210 1.58179 - 8 H(1) -0.00247 -11.02084 -3.93251 -3.67616 - 9 H(1) -0.00256 -11.45901 -4.08886 -3.82231 - 10 H(1) -0.00381 -17.00844 -6.06903 -5.67340 - 11 H(1) -0.01163 -51.98982 -18.55126 -17.34194 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.665644 -0.391418 -0.274227 - 2 Atom 1.807315 -0.864704 -0.942611 - 3 Atom 0.022430 -0.010484 -0.011946 - 4 Atom 0.127521 -0.146729 0.019208 - 5 Atom 0.005538 -0.004082 -0.001456 - 6 Atom 0.001826 0.001419 -0.003244 - 7 Atom 0.004753 -0.004743 -0.000010 - 8 Atom -0.000983 -0.008137 0.009120 - 9 Atom -0.003309 0.012513 -0.009203 - 10 Atom -0.006680 -0.026509 0.033189 - 11 Atom 0.147151 -0.085877 -0.061274 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.420882 -0.414345 -0.130262 - 2 Atom 1.421098 -1.344278 -0.572928 - 3 Atom 0.009466 0.001176 0.000659 - 4 Atom 0.016467 -0.215913 -0.014613 - 5 Atom 0.001822 -0.002121 0.000470 - 6 Atom 0.005193 0.001975 0.003277 - 7 Atom -0.000567 0.005221 -0.000946 - 8 Atom -0.004038 -0.004197 -0.017933 - 9 Atom -0.006551 -0.012136 0.012182 - 10 Atom -0.000320 0.022881 -0.002155 - 11 Atom 0.026009 -0.060967 -0.006563 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.5400 39.075 13.943 13.034 -0.3605 0.9265 -0.1080 - 1 O(17) Bbb -0.4248 30.741 10.969 10.254 0.2731 0.2155 0.9375 - Bcc 0.9649 -69.817 -24.912 -23.288 0.8919 0.3085 -0.3307 - - Baa -1.4925 107.997 38.536 36.024 0.4708 -0.3129 0.8249 - 2 O(17) Bbb -1.4753 106.754 38.092 35.609 -0.1967 0.8742 0.4439 - Bcc 2.9678 -214.751 -76.629 -71.633 0.8600 0.3712 -0.3500 - - Baa -0.0131 -1.759 -0.628 -0.587 -0.2379 0.9286 -0.2849 - 3 C(13) Bbb -0.0119 -1.596 -0.569 -0.532 -0.1064 0.2666 0.9579 - Bcc 0.0250 3.355 1.197 1.119 0.9655 0.2582 0.0353 - - Baa -0.1501 -20.140 -7.187 -6.718 0.5043 0.5216 0.6882 - 4 C(13) Bbb -0.1470 -19.721 -7.037 -6.578 -0.3545 0.8517 -0.3858 - Bcc 0.2971 39.862 14.224 13.296 0.7874 0.0495 -0.6145 - - Baa -0.0047 -2.490 -0.889 -0.831 -0.2256 0.9315 -0.2853 - 5 H(1) Bbb -0.0017 -0.917 -0.327 -0.306 0.1878 0.3290 0.9255 - Bcc 0.0064 3.407 1.216 1.137 0.9559 0.1552 -0.2492 - - Baa -0.0051 -2.699 -0.963 -0.900 0.1929 -0.5616 0.8046 - 6 H(1) Bbb -0.0030 -1.589 -0.567 -0.530 0.7209 -0.4752 -0.5045 - Bcc 0.0080 4.289 1.530 1.431 0.6657 0.6773 0.3132 - - Baa -0.0050 -2.650 -0.946 -0.884 -0.0971 0.9538 0.2843 - 7 H(1) Bbb -0.0032 -1.717 -0.613 -0.573 -0.5386 -0.2906 0.7908 - Bcc 0.0082 4.367 1.558 1.457 0.8369 -0.0764 0.5420 - - Baa -0.0210 -11.209 -4.000 -3.739 0.2722 0.8097 0.5199 - 8 H(1) Bbb 0.0005 0.278 0.099 0.093 0.9598 -0.2665 -0.0874 - Bcc 0.0205 10.931 3.901 3.646 -0.0678 -0.5228 0.8498 - - Baa -0.0199 -10.622 -3.790 -3.543 0.5237 -0.2049 0.8269 - 9 H(1) Bbb -0.0030 -1.594 -0.569 -0.532 0.7476 0.5760 -0.3308 - Bcc 0.0229 12.216 4.359 4.075 -0.4085 0.7914 0.4548 - - Baa -0.0266 -14.198 -5.066 -4.736 -0.0450 0.9976 0.0532 - 10 H(1) Bbb -0.0171 -9.099 -3.247 -3.035 0.9093 0.0630 -0.4114 - Bcc 0.0437 23.297 8.313 7.771 0.4137 -0.0298 0.9099 - - Baa -0.0887 -47.351 -16.896 -15.795 -0.1130 0.9935 -0.0134 - 11 H(1) Bbb -0.0778 -41.499 -14.808 -13.842 0.2568 0.0423 0.9655 - Bcc 0.1665 88.850 31.704 29.637 0.9598 0.1057 -0.2599 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu May 23 12:03:07 2019, MaxMem= 671088640 cpu: 8.7 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral second derivatives. - Leave Link 701 at Thu May 23 12:03:08 2019, MaxMem= 671088640 cpu: 6.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:03:08 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100147 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:04:21 2019, MaxMem= 671088640 cpu: 1472.5 elap: 73.6 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.02700244D-01-8.10349818D-02 7.00716019D-01 - Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 - 0.00000000D+00 0.00000000D+00 0.00000000D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000080605 -0.000136983 -0.000262772 - 2 8 0.036594440 -0.005487674 0.008806981 - 3 6 0.000118767 -0.000445070 0.000224979 - 4 6 -0.001789963 0.001906534 0.005944233 - 5 1 -0.000073931 0.000108991 -0.000347578 - 6 1 0.000141960 0.000251435 0.000046005 - 7 1 -0.000079091 -0.000044780 0.000145476 - 8 1 0.000235441 0.000077400 -0.000023071 - 9 1 -0.000085741 -0.000258411 -0.000054455 - 10 1 -0.000070180 0.000103463 0.000100798 - 11 1 -0.034911098 0.003925094 -0.014580596 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.036594440 RMS 0.009433280 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.159381D+00 - 2 0.119736D+00 0.316328D+00 - 3 -0.181125D+00 0.568144D-01 0.511989D+00 - 4 -0.847914D-01 -0.935736D-01 0.511413D-01 0.116266D+00 - 5 -0.138075D+00 -0.254775D+00 0.882971D-01 0.100959D+00 0.271802D+00 - 6 0.539982D-01 0.511569D-01 -0.741919D-01 -0.468753D-01 -0.112252D+00 - 7 -0.310985D-02 -0.636723D-02 0.317764D-02 0.953820D-02 0.568168D-02 - 8 -0.544315D-03 -0.181297D-03 0.562680D-04 0.220534D-03 0.580183D-03 - 9 -0.397618D-02 -0.810619D-02 0.397910D-02 0.912453D-02 0.773622D-02 - 10 0.106200D-01 0.182398D-01 -0.965405D-02 -0.929588D-01 -0.625494D-02 - 11 -0.353133D-02 0.118869D-02 -0.190661D-02 0.964524D-02 0.143037D-02 - 12 0.101229D-01 0.226991D-01 -0.107107D-01 -0.622959D-01 -0.149096D-01 - 13 -0.113287D-02 -0.197163D-02 0.979218D-03 0.956274D-03 0.206015D-02 - 14 0.621365D-03 0.123125D-02 -0.675895D-03 -0.119440D-02 -0.138899D-02 - 15 0.129871D-02 0.231796D-02 -0.111002D-02 -0.298423D-02 -0.218590D-02 - 16 0.132998D-03 0.132713D-04 -0.128588D-04 -0.344958D-03 -0.601564D-04 - 17 0.242186D-03 0.302115D-03 -0.184701D-03 0.148829D-04 -0.405674D-03 - 18 0.344370D-03 0.557040D-03 -0.273849D-03 -0.630524D-03 -0.519187D-03 - 19 0.342964D-04 0.480750D-03 -0.377948D-03 -0.738958D-03 -0.424613D-03 - 20 -0.677993D-04 -0.937970D-04 0.570070D-04 -0.103482D-03 0.810779D-04 - 21 0.340332D-03 0.306653D-03 -0.114888D-03 -0.320047D-03 -0.328654D-03 - 22 -0.838397D-03 -0.299886D-02 0.198149D-02 0.582964D-02 0.314568D-02 - 23 0.608874D-03 0.904846D-03 -0.544355D-03 -0.370385D-03 -0.860244D-03 - 24 -0.155987D-02 -0.387044D-02 0.243624D-02 0.518360D-02 0.334844D-02 - 25 -0.343506D-02 -0.209591D-02 0.577513D-03 0.630214D-02 0.186940D-02 - 26 0.430665D-03 0.363097D-03 0.701229D-04 -0.147275D-02 0.519702D-03 - 27 -0.189804D-02 -0.207086D-02 0.968430D-03 0.495301D-02 0.225525D-02 - 28 -0.480462D-01 0.146122D-01 0.112176D+00 -0.158287D-01 -0.117187D-01 - 29 0.299709D-01 -0.686582D-01 -0.142290D+00 -0.255683D-01 -0.864690D-02 - 30 0.130146D+00 -0.103466D+00 -0.439377D+00 0.115215D-01 0.122127D-01 - 31 -0.288143D-01 -0.460749D-01 0.211369D-01 0.557701D-01 0.428173D-01 - 32 -0.939186D-02 0.339004D-02 0.306394D-03 0.114433D-01 -0.833656D-02 - 33 -0.769118D-02 -0.163385D-01 0.640576D-02 0.311821D-01 0.163462D-01 - 6 7 8 9 10 - 6 0.791099D-01 - 7 -0.283730D-02 0.503554D+00 - 8 0.254032D-04 0.279149D-01 0.565350D+00 - 9 -0.216822D-02 0.287308D-01 -0.152865D-01 0.546197D+00 - 10 -0.556170D-02 -0.154214D+00 0.357155D-01 0.547034D-01 0.424353D+00 - 11 0.354227D-02 0.371888D-01 -0.980203D-01 -0.217832D-01 0.291331D-01 - 12 0.387632D-02 0.598409D-01 -0.231660D-01 -0.103582D+00 -0.530478D-01 - 13 -0.879045D-03 -0.211254D+00 0.378046D-02 -0.130072D+00 -0.226985D-01 - 14 0.548274D-03 0.439820D-02 -0.467516D-01 0.446209D-02 0.995730D-02 - 15 0.650837D-03 -0.127798D+00 0.392601D-02 -0.144187D+00 0.137307D-01 - 16 -0.178487D-03 -0.546645D-01 -0.454400D-01 -0.162466D-01 0.444513D-02 - 17 0.258193D-03 -0.444051D-01 -0.280454D+00 -0.820954D-01 -0.821062D-03 - 18 0.213059D-03 -0.155261D-01 -0.820644D-01 -0.771019D-01 -0.341710D-02 - 19 0.522522D-04 -0.587948D-01 -0.349008D-01 0.456382D-01 -0.812605D-02 - 20 0.167088D-04 -0.353620D-01 -0.139543D+00 0.122925D+00 0.260280D-02 - 21 0.184247D-03 0.466991D-01 0.122505D+00 -0.212462D+00 0.333523D-02 - 22 -0.218851D-02 -0.743763D-02 -0.164265D-01 0.217586D-01 -0.571608D-01 - 23 -0.463748D-03 0.355083D-02 0.873454D-02 -0.107998D-01 -0.415421D-01 - 24 -0.129267D-02 0.234631D-02 0.861353D-02 -0.113012D-01 0.607264D-01 - 25 0.492880D-04 0.430768D-02 0.275619D-01 0.956122D-02 -0.477047D-01 - 26 0.164690D-03 -0.170521D-02 -0.866576D-02 -0.330826D-02 -0.389788D-01 - 27 -0.742807D-03 -0.373630D-02 -0.141573D-01 -0.506159D-02 -0.744483D-02 - 28 0.213527D-01 -0.113902D-03 0.318716D-03 -0.360461D-03 -0.186816D-02 - 29 0.526845D-01 -0.180878D-03 -0.973907D-04 -0.885901D-04 0.122673D-02 - 30 -0.537163D-02 -0.883663D-03 0.189361D-04 -0.131557D-02 0.133228D-02 - 31 -0.169321D-01 -0.278115D-01 0.179956D-02 -0.188619D-01 -0.546870D-01 - 32 0.431928D-02 0.928599D-02 -0.951536D-03 0.634441D-02 -0.927834D-02 - 33 -0.267105D-03 0.998680D-02 -0.470510D-03 0.700381D-02 -0.547026D-01 - 11 12 13 14 15 - 11 0.571490D+00 - 12 -0.121167D-01 0.479329D+00 - 13 0.162572D-02 -0.140190D-01 0.232688D+00 - 14 -0.962719D-03 0.700671D-02 -0.699256D-02 0.464704D-01 - 15 -0.319896D-03 0.102883D-01 0.139307D+00 -0.328164D-02 0.155303D+00 - 16 0.280126D-01 0.929675D-02 -0.449819D-02 -0.244991D-01 -0.720457D-02 - 17 -0.977887D-02 -0.333355D-02 -0.155811D-03 0.165734D-02 0.818547D-03 - 18 -0.150340D-01 -0.593242D-02 -0.303800D-02 -0.189988D-01 -0.704142D-02 - 19 -0.166266D-01 0.219448D-01 0.637224D-02 0.160231D-01 -0.201059D-01 - 20 0.861141D-02 -0.113055D-01 0.347468D-03 -0.774468D-03 -0.690711D-03 - 21 0.858748D-02 -0.121406D-01 0.456108D-02 0.115649D-01 -0.156687D-01 - 22 -0.395783D-01 0.548185D-01 0.789652D-03 -0.459996D-03 -0.694974D-03 - 23 -0.141622D+00 0.120501D+00 -0.515600D-03 0.272969D-03 0.373510D-03 - 24 0.121669D+00 -0.201411D+00 0.108626D-03 -0.112893D-03 0.763204D-03 - 25 -0.432103D-01 -0.984791D-02 0.112458D-02 -0.386393D-03 -0.783279D-03 - 26 -0.285199D+00 -0.818223D-01 0.147167D-03 0.201122D-03 0.349338D-03 - 27 -0.854571D-01 -0.740252D-01 0.560250D-04 0.436697D-03 0.659916D-03 - 28 0.103162D-02 0.166011D-02 0.691652D-04 -0.230527D-04 -0.331484D-04 - 29 -0.347942D-03 -0.477396D-03 -0.346134D-04 0.459127D-04 0.761052D-04 - 30 -0.155082D-03 0.354864D-02 -0.331954D-03 0.175490D-03 0.308608D-03 - 31 -0.369059D-02 -0.184734D-01 -0.241656D-02 0.255555D-02 0.526771D-02 - 32 -0.467894D-01 -0.307554D-02 0.170925D-02 -0.121460D-05 -0.138333D-02 - 33 0.297402D-02 -0.892408D-01 0.332741D-02 -0.112491D-02 0.332307D-04 - 16 17 18 19 20 - 16 0.594160D-01 - 17 0.465147D-01 0.303413D+00 - 18 0.147426D-01 0.919580D-01 0.801188D-01 - 19 -0.244869D-02 -0.336429D-02 0.455089D-02 0.650083D-01 - 20 -0.567380D-02 -0.167539D-01 0.243031D-01 0.365040D-01 0.147583D+00 - 21 -0.281811D-02 -0.644793D-02 0.992537D-02 -0.539200D-01 -0.133977D+00 - 22 0.102033D-02 0.300789D-03 -0.594453D-03 -0.399721D-02 0.287704D-02 - 23 -0.851391D-03 0.765908D-03 0.148482D-03 0.276471D-02 0.334607D-04 - 24 -0.505482D-03 -0.112950D-03 0.887424D-04 0.285955D-02 -0.173476D-02 - 25 -0.447335D-02 0.191655D-02 0.319258D-02 0.102702D-02 -0.764396D-03 - 26 0.204847D-02 0.111424D-02 -0.837346D-03 0.250693D-03 0.634357D-03 - 27 0.321542D-02 -0.104264D-02 -0.634788D-03 -0.749059D-03 0.129876D-03 - 28 0.221995D-04 -0.759348D-04 -0.608546D-04 0.227955D-03 -0.595263D-04 - 29 0.186993D-04 0.580140D-05 -0.141934D-04 -0.617415D-05 0.000000D+00 - 30 0.718384D-04 0.119084D-04 0.475867D-04 0.128140D-03 -0.453614D-04 - 31 0.139298D-02 -0.166837D-03 0.436540D-03 0.143588D-02 -0.300256D-03 - 32 -0.831967D-04 0.133960D-03 0.501408D-03 -0.700723D-03 0.221092D-03 - 33 -0.360498D-03 0.170526D-03 0.590804D-03 -0.207896D-04 0.321118D-03 - 21 22 23 24 25 - 21 0.229579D+00 - 22 0.253344D-02 0.659467D-01 - 23 -0.184566D-02 0.432665D-01 0.148759D+00 - 24 -0.114559D-03 -0.646689D-01 -0.131811D+00 0.217102D+00 - 25 -0.366686D-03 -0.171952D-02 -0.636946D-02 -0.355900D-02 0.530735D-01 - 26 -0.234896D-03 -0.316232D-02 -0.159642D-01 -0.684024D-02 0.409513D-01 - 27 0.100803D-03 0.400902D-02 0.236603D-01 0.930439D-02 0.876935D-02 - 28 -0.200043D-03 0.296962D-04 0.474552D-03 -0.334955D-03 0.885042D-03 - 29 0.526700D-04 -0.232105D-03 0.129224D-03 -0.189003D-03 -0.525760D-03 - 30 -0.227455D-04 0.138228D-03 0.421318D-03 -0.317772D-03 -0.260897D-03 - 31 0.155735D-03 -0.246250D-02 -0.101652D-02 -0.596371D-03 -0.938735D-02 - 32 -0.182389D-03 0.132681D-01 -0.115420D-02 0.110404D-01 -0.189470D-01 - 33 0.734660D-03 -0.170926D-01 0.360112D-03 -0.152577D-01 -0.733217D-02 - 26 27 28 29 30 - 26 0.307080D+00 - 27 0.920754D-01 0.767021D-01 - 28 -0.106869D-03 0.488743D-03 0.630582D-01 - 29 -0.111056D-03 -0.216206D-03 -0.355685D-02 0.780333D-01 - 30 -0.108078D-03 -0.912225D-04 -0.137747D+00 0.907435D-01 0.444064D+00 - 31 0.159766D-02 -0.766334D-02 0.156481D-02 -0.111163D-02 -0.411420D-02 - 32 0.277564D-04 -0.156134D-01 -0.896130D-03 -0.352861D-03 0.190676D-03 - 33 0.491662D-03 -0.718005D-02 0.305900D-02 -0.281654D-03 -0.147264D-02 - 31 32 33 - 31 0.654154D-01 - 32 0.359066D-02 0.538130D-01 - 33 0.396445D-01 -0.244798D-02 0.986501D-01 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Leave Link 716 at Thu May 23 12:04:21 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.032527671 RMS 0.004576891 - Search for a saddle point. - Step number 1 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- 0.00395 0.00952 0.04256 0.07392 0.09760 - Eigenvalues --- 0.14584 0.17927 0.20906 0.353731000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - R9 D14 D2 D13 D12 - 1 0.47588 0.42125 -0.41742 0.38409 0.34313 - R19 A13 D11 D5 D8 - 1 -0.20176 0.17467 0.13625 0.13152 0.12221 - Eigenvalue 1 is 3.95D-03 should be less than 0.000000 Eigenvector: - R9 D14 D2 D13 D12 - 1 0.47588 0.42125 -0.41742 0.38409 0.34313 - R19 A13 D11 D5 D8 - 1 -0.20176 0.17467 0.13625 0.13152 0.12221 - RFO step: Lambda0=1.914037856D-02 Lambda=-2.28468959D-02. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.689 - Iteration 1 RMS(Cart)= 0.02687782 RMS(Int)= 0.02207617 - Iteration 2 RMS(Cart)= 0.00745324 RMS(Int)= 0.00248578 - Iteration 3 RMS(Cart)= 0.00019686 RMS(Int)= 0.00247790 - Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00247790 - Iteration 1 RMS(Cart)= 0.00068883 RMS(Int)= 0.00053872 - Iteration 2 RMS(Cart)= 0.00040169 RMS(Int)= 0.00059528 - Iteration 3 RMS(Cart)= 0.00025071 RMS(Int)= 0.00067597 - Iteration 4 RMS(Cart)= 0.00015727 RMS(Int)= 0.00073972 - Iteration 5 RMS(Cart)= 0.00009924 RMS(Int)= 0.00078465 - Iteration 6 RMS(Cart)= 0.00006308 RMS(Int)= 0.00081522 - Iteration 7 RMS(Cart)= 0.00004041 RMS(Int)= 0.00083575 - Iteration 8 RMS(Cart)= 0.00002610 RMS(Int)= 0.00084949 - Iteration 9 RMS(Cart)= 0.00001699 RMS(Int)= 0.00085869 - Iteration 10 RMS(Cart)= 0.00001115 RMS(Int)= 0.00086485 - Iteration 11 RMS(Cart)= 0.00000737 RMS(Int)= 0.00086900 - Iteration 12 RMS(Cart)= 0.00000490 RMS(Int)= 0.00087179 - Iteration 13 RMS(Cart)= 0.00000328 RMS(Int)= 0.00087367 - Iteration 14 RMS(Cart)= 0.00000221 RMS(Int)= 0.00087495 - Iteration 15 RMS(Cart)= 0.00000149 RMS(Int)= 0.00087582 - Iteration 16 RMS(Cart)= 0.00000101 RMS(Int)= 0.00087641 - Iteration 17 RMS(Cart)= 0.00000069 RMS(Int)= 0.00087681 - ITry= 1 IFail=0 DXMaxC= 1.46D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53628 -0.00367 0.00000 -0.02029 -0.02030 2.51598 - R2 7.87855 0.00075 0.00000 0.00000 -0.00000 7.87855 - R3 9.53626 0.00042 0.00000 0.00000 -0.00000 9.53626 - R4 7.73760 -0.00036 0.00000 0.00000 -0.00000 7.73759 - R5 8.75553 0.00072 0.00000 0.00000 0.00000 8.75553 - R6 5.57225 0.00089 0.00000 0.00000 -0.00000 5.57225 - R7 6.95447 0.00197 0.00000 0.00000 0.00000 6.95447 - R8 1.83024 -0.00036 0.00000 0.00000 -0.00000 1.83024 - R9 2.58167 0.03253 0.00000 0.20462 0.20954 2.79121 - R10 2.86852 -0.00139 0.00000 -0.01121 -0.00683 2.86169 - R11 2.06225 -0.00023 0.00000 0.00000 0.00000 2.06225 - R12 2.05787 0.00023 0.00000 0.00000 0.00000 2.05788 - R13 2.05848 -0.00011 0.00000 0.00000 -0.00000 2.05848 - R14 4.12025 0.00014 0.00000 0.00000 0.00000 4.12025 - R15 4.12258 -0.00002 0.00000 0.00000 -0.00000 4.12258 - R16 8.67466 0.00029 0.00000 0.00000 0.00000 8.67466 - R17 2.06079 0.00056 0.00000 -0.00062 -0.00067 2.06012 - R18 2.05772 -0.00081 0.00000 -0.00357 -0.00563 2.05210 - R19 2.20401 -0.00695 0.00000 -0.08256 -0.07871 2.12530 - R20 3.32586 -0.00004 0.00000 0.00000 -0.00000 3.32586 - R21 3.32182 0.00016 0.00000 0.00000 0.00000 3.32182 - R22 4.83092 -0.00019 0.00000 0.00000 -0.00000 4.83092 - R23 4.81224 -0.00003 0.00000 0.00000 0.00000 4.81225 - R24 10.08540 0.00022 0.00000 0.00000 -0.00000 10.08540 - R25 3.32590 0.00002 0.00000 0.00000 -0.00000 3.32590 - R26 4.77120 0.00020 0.00000 0.00000 0.00000 4.77120 - R27 5.83108 0.00000 0.00000 0.00000 -0.00000 5.83108 - R28 8.74114 -0.00011 0.00000 0.00000 0.00000 8.74114 - R29 5.82590 -0.00010 0.00000 0.00000 -0.00000 5.82590 - R30 4.78429 -0.00001 0.00000 0.00000 -0.00000 4.78429 - R31 9.74998 -0.00026 0.00000 0.00000 0.00000 9.74998 - R32 3.35106 -0.00046 0.00000 0.00000 0.00000 3.35106 - R33 5.57799 0.00082 0.00000 0.00000 0.00000 5.57800 - R34 7.08656 0.00039 0.00000 0.00000 -0.00000 7.08656 - A1 1.82321 -0.00123 0.00000 0.00672 0.00969 1.83290 - A2 1.88868 -0.01104 0.00000 -0.14275 -0.13184 1.75684 - A3 1.94230 -0.00047 0.00000 -0.00509 -0.00467 1.93763 - A4 1.94401 0.00032 0.00000 0.00304 0.00320 1.94720 - A5 1.93906 -0.00009 0.00000 0.00204 0.00145 1.94051 - A6 1.87886 -0.00003 0.00000 0.00000 -0.00000 1.87886 - A7 1.87515 0.00035 0.00000 0.00000 0.00000 1.87515 - A8 1.88140 -0.00006 0.00000 -0.00000 0.00000 1.88140 - A9 1.96138 0.00071 0.00000 0.00784 0.00496 1.96634 - A10 1.96491 0.00139 0.00000 0.00959 0.00789 1.97279 - A11 1.94254 0.00068 0.00000 0.00288 0.01072 1.95326 - A12 1.90083 -0.00021 0.00000 0.00284 0.00429 1.90513 - A13 1.84032 -0.00160 0.00000 -0.09024 -0.09072 1.74959 - A14 1.84621 -0.00127 0.00000 0.06410 0.05721 1.90342 - A15 2.58463 0.00603 0.00000 0.06416 0.05517 2.63979 - D1 -1.73494 0.00209 0.00000 0.02861 0.03358 -1.70136 - D2 1.43723 -0.00363 0.00000 0.27549 0.27701 1.71424 - D3 1.09398 0.00078 0.00000 0.00937 0.00922 1.10320 - D4 -1.06014 -0.00055 0.00000 -0.00781 -0.00658 -1.06672 - D5 -3.12959 -0.00032 0.00000 -0.09786 -0.09444 3.05915 - D6 -1.00275 0.00092 0.00000 0.01077 0.01024 -0.99252 - D7 3.12632 -0.00041 0.00000 -0.00641 -0.00557 3.12075 - D8 1.05687 -0.00018 0.00000 -0.09646 -0.09343 0.96344 - D9 -3.10051 0.00085 0.00000 0.00734 0.00708 -3.09343 - D10 1.02855 -0.00048 0.00000 -0.00984 -0.00872 1.01984 - D11 -1.04090 -0.00025 0.00000 -0.09989 -0.09658 -1.13748 - D12 -3.04494 0.00020 0.00000 -0.26576 -0.26769 2.97056 - D13 -0.91361 0.00044 0.00000 -0.31176 -0.31068 -1.22429 - D14 1.09885 -0.00107 0.00000 -0.32040 -0.32416 0.77469 - Item Value Threshold Converged? - Maximum Force 0.032316 0.000450 NO - RMS Force 0.006113 0.000300 NO - Maximum Displacement 0.145846 0.001800 NO - RMS Displacement 0.031871 0.001200 NO - Predicted change in Energy=-6.287951D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:04:21 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.960414 0.522725 -0.005822 - 2 8 0 1.357871 -0.592499 0.401413 - 3 6 0 -2.192141 0.263115 0.260061 - 4 6 0 -0.985789 -0.281237 -0.475889 - 5 1 0 -3.066075 0.297616 -0.392606 - 6 1 0 -2.014691 1.272606 0.627917 - 7 1 0 -2.447310 -0.362526 1.114482 - 8 1 0 -0.679791 0.353232 -1.307921 - 9 1 0 -1.129616 -1.295738 -0.835516 - 10 1 0 2.245337 0.337228 -0.912710 - 11 1 0 -0.056408 -0.244040 0.156347 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.331400 0.000000 - 3 C 4.169149 3.654400 0.000000 - 4 C 3.089892 2.521762 1.514340 0.000000 - 5 H 5.046372 4.581929 1.091296 2.160925 0.000000 - 6 H 4.094559 3.860582 1.088981 2.165977 1.759967 - 7 H 4.633226 3.878241 1.089299 2.161465 1.757831 - 8 H 2.948707 2.822817 2.180342 1.090166 2.556413 - 9 H 3.680147 2.865681 2.181575 1.085923 2.546531 - 10 H 0.968523 1.838181 4.590435 3.318657 5.336963 - 11 H 2.163747 1.477047 2.197570 1.124658 3.106901 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759989 0.000000 - 8 H 2.524812 3.082932 0.000000 - 9 H 3.085674 2.531737 1.773305 0.000000 - 10 H 4.625614 5.159467 2.951748 3.750045 0.000000 - 11 H 2.521401 2.578463 1.699829 1.800455 2.603610 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.35D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.947346 -0.544379 -0.024164 - 2 8 0 1.354757 0.608803 -0.326873 - 3 6 0 -2.201593 -0.231173 -0.288758 - 4 6 0 -0.996604 0.232052 0.502854 - 5 1 0 -3.080014 -0.321465 0.352453 - 6 1 0 -2.028288 -1.202281 -0.750053 - 7 1 0 -2.447059 0.474782 -1.081190 - 8 1 0 -0.700222 -0.480919 1.272459 - 9 1 0 -1.136202 1.208692 0.956633 - 10 1 0 2.227488 -0.448109 0.897947 - 11 1 0 -0.063340 0.248634 -0.124521 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.9772638 2.5684354 2.5066938 - Leave Link 202 at Thu May 23 12:04:21 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 124.5279263798 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:04:22 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.10D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:04:22 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:04:22 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23881.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.998945 -0.045765 0.002295 0.003139 Ang= -5.27 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5029 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.637718050227 - Leave Link 401 at Thu May 23 12:04:22 2019, MaxMem= 671088640 cpu: 12.1 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.681804338560 - DIIS: error= 2.74D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.681804338560 IErMin= 1 ErrMin= 2.74D-03 - ErrMax= 2.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-02 BMatP= 1.22D-02 - IDIUse=3 WtCom= 9.73D-01 WtEn= 2.74D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.912 Goal= None Shift= 0.000 - Gap= 0.924 Goal= None Shift= 0.000 - GapD= 0.912 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.78D-04 MaxDP=7.82D-03 OVMax= 4.60D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.686737255077 Delta-E= -0.004932916517 Rises=F Damp=F - DIIS: error= 1.31D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.686737255077 IErMin= 2 ErrMin= 1.31D-03 - ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-03 BMatP= 1.22D-02 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 - Coeff-Com: 0.592D-01 0.941D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.584D-01 0.942D+00 - Gap= 0.390 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=1.24D-04 MaxDP=4.19D-03 DE=-4.93D-03 OVMax= 1.25D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.687215052388 Delta-E= -0.000477797311 Rises=F Damp=F - DIIS: error= 1.22D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.687215052388 IErMin= 3 ErrMin= 1.22D-03 - ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-03 BMatP= 1.80D-03 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 - Coeff-Com: -0.819D-01 0.453D+00 0.629D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.809D-01 0.447D+00 0.634D+00 - Gap= 0.389 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=5.27D-05 MaxDP=1.69D-03 DE=-4.78D-04 OVMax= 1.10D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -230.687510350936 Delta-E= -0.000295298549 Rises=F Damp=F - DIIS: error= 2.85D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.687510350936 IErMin= 4 ErrMin= 2.85D-04 - ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-05 BMatP= 1.07D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 - Coeff-Com: -0.159D-01-0.349D-01 0.156D+00 0.895D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.159D-01-0.348D-01 0.156D+00 0.895D+00 - Gap= 0.389 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=2.95D-05 MaxDP=8.43D-04 DE=-2.95D-04 OVMax= 5.11D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.687546380979 Delta-E= -0.000036030043 Rises=F Damp=F - DIIS: error= 1.71D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.687546380979 IErMin= 5 ErrMin= 1.71D-04 - ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-05 BMatP= 8.60D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 - Coeff-Com: 0.866D-02-0.137D+00-0.393D-01 0.579D+00 0.588D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.865D-02-0.137D+00-0.392D-01 0.578D+00 0.589D+00 - Gap= 0.389 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=1.43D-05 MaxDP=4.10D-04 DE=-3.60D-05 OVMax= 2.25D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.687561833191 Delta-E= -0.000015452211 Rises=F Damp=F - DIIS: error= 5.84D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.687561833191 IErMin= 6 ErrMin= 5.84D-05 - ErrMax= 5.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-06 BMatP= 5.29D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.505D-02-0.201D-01-0.265D-01-0.636D-01 0.139D-01 0.109D+01 - Coeff: 0.505D-02-0.201D-01-0.265D-01-0.636D-01 0.139D-01 0.109D+01 - Gap= 0.388 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=9.11D-06 MaxDP=2.40D-04 DE=-1.55D-05 OVMax= 2.38D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 7 Pass 1 IDiag 1: - E= -230.687577475644 Delta-E= -0.000015642454 Rises=F Damp=F - DIIS: error= 3.67D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.687577475644 IErMin= 1 ErrMin= 3.67D-05 - ErrMax= 3.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 1.39D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.388 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=9.11D-06 MaxDP=2.40D-04 DE=-1.56D-05 OVMax= 1.13D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.687578510680 Delta-E= -0.000001035036 Rises=F Damp=F - DIIS: error= 2.89D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.687578510680 IErMin= 2 ErrMin= 2.89D-05 - ErrMax= 2.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-07 BMatP= 1.39D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.191D+00 0.809D+00 - Coeff: 0.191D+00 0.809D+00 - Gap= 0.388 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=2.50D-06 MaxDP=1.02D-04 DE=-1.04D-06 OVMax= 8.02D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.687579013250 Delta-E= -0.000000502570 Rises=F Damp=F - DIIS: error= 2.05D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.687579013250 IErMin= 3 ErrMin= 2.05D-05 - ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-07 BMatP= 4.92D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.148D+00 0.434D+00 0.714D+00 - Coeff: -0.148D+00 0.434D+00 0.714D+00 - Gap= 0.388 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=2.39D-06 MaxDP=1.05D-04 DE=-5.03D-07 OVMax= 7.44D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.687579447088 Delta-E= -0.000000433838 Rises=F Damp=F - DIIS: error= 2.05D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.687579447088 IErMin= 3 ErrMin= 2.05D-05 - ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 3.92D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.113D+00-0.283D+00 0.670D-01 0.133D+01 - Coeff: -0.113D+00-0.283D+00 0.670D-01 0.133D+01 - Gap= 0.388 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=3.78D-06 MaxDP=1.72D-04 DE=-4.34D-07 OVMax= 1.22D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.687579948709 Delta-E= -0.000000501621 Rises=F Damp=F - DIIS: error= 1.28D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.687579948709 IErMin= 5 ErrMin= 1.28D-05 - ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-08 BMatP= 1.58D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.519D-01-0.541D+00-0.584D+00 0.865D+00 0.121D+01 - Coeff: 0.519D-01-0.541D+00-0.584D+00 0.865D+00 0.121D+01 - Gap= 0.388 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=4.93D-06 MaxDP=2.29D-04 DE=-5.02D-07 OVMax= 1.60D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.687580336015 Delta-E= -0.000000387306 Rises=F Damp=F - DIIS: error= 6.27D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.687580336015 IErMin= 6 ErrMin= 6.27D-06 - ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 9.91D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.317D-01 0.130D-01-0.172D-01-0.369D+00 0.148D+00 0.119D+01 - Coeff: 0.317D-01 0.130D-01-0.172D-01-0.369D+00 0.148D+00 0.119D+01 - Gap= 0.388 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=2.27D-06 MaxDP=1.07D-04 DE=-3.87D-07 OVMax= 6.98D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.687580417256 Delta-E= -0.000000081241 Rises=F Damp=F - DIIS: error= 2.82D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.687580417256 IErMin= 7 ErrMin= 2.82D-06 - ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-09 BMatP= 2.22D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.228D-01 0.295D+00 0.392D+00-0.626D+00-0.582D+00 0.206D+00 - Coeff-Com: 0.134D+01 - Coeff: -0.228D-01 0.295D+00 0.392D+00-0.626D+00-0.582D+00 0.206D+00 - Coeff: 0.134D+01 - Gap= 0.388 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=1.36D-06 MaxDP=6.37D-05 DE=-8.12D-08 OVMax= 3.87D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.687580438429 Delta-E= -0.000000021174 Rises=F Damp=F - DIIS: error= 8.99D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.687580438429 IErMin= 8 ErrMin= 8.99D-07 - ErrMax= 8.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 8.08D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.126D-01 0.896D-01 0.142D+00-0.170D+00-0.196D+00-0.101D+00 - Coeff-Com: 0.408D+00 0.840D+00 - Coeff: -0.126D-01 0.896D-01 0.142D+00-0.170D+00-0.196D+00-0.101D+00 - Coeff: 0.408D+00 0.840D+00 - Gap= 0.388 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=2.94D-07 MaxDP=1.35D-05 DE=-2.12D-08 OVMax= 7.82D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.687580439729 Delta-E= -0.000000001299 Rises=F Damp=F - DIIS: error= 3.70D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.687580439729 IErMin= 9 ErrMin= 3.70D-07 - ErrMax= 3.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 1.04D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.296D-02-0.502D-01-0.538D-01 0.959D-01 0.998D-01-0.623D-01 - Coeff-Com: -0.229D+00 0.144D+00 0.105D+01 - Coeff: 0.296D-02-0.502D-01-0.538D-01 0.959D-01 0.998D-01-0.623D-01 - Coeff: -0.229D+00 0.144D+00 0.105D+01 - Gap= 0.388 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=9.61D-08 MaxDP=4.22D-06 DE=-1.30D-09 OVMax= 2.33D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.687580439882 Delta-E= -0.000000000153 Rises=F Damp=F - DIIS: error= 9.58D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.687580439882 IErMin=10 ErrMin= 9.58D-08 - ErrMax= 9.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 1.61D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.120D-02-0.833D-02-0.122D-01 0.122D-01 0.219D-01 0.828D-02 - Coeff-Com: -0.314D-01-0.947D-01-0.150D-01 0.112D+01 - Coeff: 0.120D-02-0.833D-02-0.122D-01 0.122D-01 0.219D-01 0.828D-02 - Coeff: -0.314D-01-0.947D-01-0.150D-01 0.112D+01 - Gap= 0.388 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=1.66D-08 MaxDP=4.76D-07 DE=-1.53D-10 OVMax= 2.35D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -230.687580439895 Delta-E= -0.000000000013 Rises=F Damp=F - DIIS: error= 4.47D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.687580439895 IErMin=11 ErrMin= 4.47D-08 - ErrMax= 4.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 1.38D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.266D-03 0.674D-02 0.685D-02-0.143D-01-0.112D-01 0.101D-01 - Coeff-Com: 0.337D-01-0.459D-01-0.174D+00 0.232D+00 0.957D+00 - Coeff: -0.266D-03 0.674D-02 0.685D-02-0.143D-01-0.112D-01 0.101D-01 - Coeff: 0.337D-01-0.459D-01-0.174D+00 0.232D+00 0.957D+00 - Gap= 0.388 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=6.21D-09 MaxDP=1.83D-07 DE=-1.30D-11 OVMax= 9.90D-07 - - SCF Done: E(UM062X) = -230.687580440 A.U. after 17 cycles - NFock= 17 Conv=0.62D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 - = 0.000000000000E+00 - KE= 2.295843034768D+02 PE=-7.901958091567D+02 EE= 2.053959988602D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7551, after 0.7500 - Leave Link 502 at Thu May 23 12:05:06 2019, MaxMem= 671088640 cpu: 599.6 elap: 43.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:05:06 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:05:06 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:05:12 2019, MaxMem= 671088640 cpu: 107.2 elap: 5.4 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 2.37223250D-01-1.75886064D-01 6.90050885D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002966348 -0.000610175 0.001419890 - 2 8 0.029926203 -0.001884797 0.006036775 - 3 6 -0.002762244 -0.000136959 -0.000793451 - 4 6 0.005814917 0.009864487 0.001807950 - 5 1 -0.000347515 0.000244418 0.000468967 - 6 1 0.000346379 0.000169529 -0.000019360 - 7 1 0.000117376 -0.000034472 0.000274766 - 8 1 -0.005670277 0.000423278 -0.005250341 - 9 1 0.000779146 -0.001576291 0.000335300 - 10 1 0.000622447 -0.000422913 -0.000906522 - 11 1 -0.031792779 -0.006036105 -0.003373974 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.031792779 RMS 0.008189345 - Leave Link 716 at Thu May 23 12:05:12 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.026613630 RMS 0.003715732 - Search for a saddle point. - Step number 2 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 - ITU= 0 0 - Eigenvalues --- 0.00157 0.01198 0.04404 0.07372 0.09491 - Eigenvalues --- 0.14594 0.17896 0.20797 0.355051000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - D14 D2 R9 D13 D12 - 1 0.45249 -0.42596 0.42158 0.39964 0.37116 - R19 A13 A15 D11 D5 - 1 -0.20588 0.16396 -0.11000 0.10790 0.10142 - Eigenvalue 1 is 1.57D-03 should be less than 0.000000 Eigenvector: - D14 D2 R9 D13 D12 - 1 0.45249 -0.42596 0.42158 0.39964 0.37116 - R19 A13 A15 D11 D5 - 1 -0.20588 0.16396 -0.11000 0.10790 0.10142 - RFO step: Lambda0=1.654937580D-02 Lambda=-1.61540573D-02. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.720 - Iteration 1 RMS(Cart)= 0.02713004 RMS(Int)= 0.02277340 - Iteration 2 RMS(Cart)= 0.00817284 RMS(Int)= 0.00234546 - Iteration 3 RMS(Cart)= 0.00027035 RMS(Int)= 0.00233576 - Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00233576 - Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00233576 - Iteration 1 RMS(Cart)= 0.00069782 RMS(Int)= 0.00054380 - Iteration 2 RMS(Cart)= 0.00041554 RMS(Int)= 0.00060186 - Iteration 3 RMS(Cart)= 0.00025902 RMS(Int)= 0.00068325 - Iteration 4 RMS(Cart)= 0.00016056 RMS(Int)= 0.00074627 - Iteration 5 RMS(Cart)= 0.00009966 RMS(Int)= 0.00078983 - Iteration 6 RMS(Cart)= 0.00006217 RMS(Int)= 0.00081891 - Iteration 7 RMS(Cart)= 0.00003905 RMS(Int)= 0.00083809 - Iteration 8 RMS(Cart)= 0.00002472 RMS(Int)= 0.00085069 - Iteration 9 RMS(Cart)= 0.00001578 RMS(Int)= 0.00085898 - Iteration 10 RMS(Cart)= 0.00001016 RMS(Int)= 0.00086444 - Iteration 11 RMS(Cart)= 0.00000660 RMS(Int)= 0.00086805 - Iteration 12 RMS(Cart)= 0.00000432 RMS(Int)= 0.00087045 - Iteration 13 RMS(Cart)= 0.00000286 RMS(Int)= 0.00087205 - Iteration 14 RMS(Cart)= 0.00000190 RMS(Int)= 0.00087312 - Iteration 15 RMS(Cart)= 0.00000128 RMS(Int)= 0.00087383 - Iteration 16 RMS(Cart)= 0.00000087 RMS(Int)= 0.00087432 - ITry= 1 IFail=0 DXMaxC= 1.52D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.51598 -0.00239 0.00000 -0.01433 -0.01568 2.50030 - R2 7.87855 0.00108 0.00000 0.00000 0.00000 7.87855 - R3 9.53626 0.00096 0.00000 0.00000 0.00000 9.53626 - R4 7.73759 0.00009 0.00000 0.00000 -0.00000 7.73759 - R5 8.75553 0.00029 0.00000 0.00000 0.00000 8.75553 - R6 5.57225 0.00355 0.00000 0.00000 0.00000 5.57225 - R7 6.95447 0.00093 0.00000 0.00000 -0.00000 6.95447 - R8 1.83024 0.00116 0.00000 0.00000 -0.00000 1.83024 - R9 2.79121 0.02661 0.00000 0.22156 0.22616 3.01737 - R10 2.86169 -0.00041 0.00000 0.00037 0.00351 2.86520 - R11 2.06225 -0.00056 0.00000 0.00000 -0.00000 2.06225 - R12 2.05788 0.00020 0.00000 0.00000 0.00000 2.05788 - R13 2.05848 -0.00006 0.00000 0.00000 0.00000 2.05848 - R14 4.12025 0.00037 0.00000 0.00000 -0.00000 4.12025 - R15 4.12258 0.00028 0.00000 0.00000 -0.00000 4.12258 - R16 8.67466 0.00026 0.00000 0.00000 0.00000 8.67466 - R17 2.06012 0.00176 0.00000 -0.00010 0.00047 2.06059 - R18 2.05210 -0.00007 0.00000 0.00062 -0.00141 2.05069 - R19 2.12530 -0.00433 0.00000 -0.06014 -0.05667 2.06863 - R20 3.32586 -0.00012 0.00000 0.00000 0.00000 3.32586 - R21 3.32182 -0.00027 0.00000 0.00000 0.00000 3.32182 - R22 4.83092 -0.00059 0.00000 0.00000 -0.00000 4.83092 - R23 4.81225 0.00054 0.00000 0.00000 0.00000 4.81225 - R24 10.08540 0.00014 0.00000 0.00000 -0.00000 10.08540 - R25 3.32590 0.00017 0.00000 0.00000 -0.00000 3.32590 - R26 4.77120 -0.00005 0.00000 0.00000 0.00000 4.77121 - R27 5.83108 0.00001 0.00000 0.00000 -0.00000 5.83108 - R28 8.74114 -0.00017 0.00000 0.00000 -0.00000 8.74114 - R29 5.82590 0.00053 0.00000 0.00000 -0.00000 5.82590 - R30 4.78429 0.00000 0.00000 0.00000 -0.00000 4.78429 - R31 9.74998 -0.00047 0.00000 0.00000 0.00000 9.74998 - R32 3.35106 0.00079 0.00000 0.00000 0.00000 3.35106 - R33 5.57800 0.00193 0.00000 0.00000 0.00000 5.57800 - R34 7.08656 -0.00085 0.00000 0.00000 -0.00000 7.08656 - A1 1.83290 -0.00010 0.00000 0.01480 0.01923 1.85213 - A2 1.75684 -0.00813 0.00000 -0.14095 -0.12972 1.62712 - A3 1.93763 0.00021 0.00000 0.00033 0.00072 1.93835 - A4 1.94720 -0.00029 0.00000 -0.00029 -0.00000 1.94720 - A5 1.94051 -0.00028 0.00000 -0.00003 -0.00071 1.93980 - A6 1.87886 0.00015 0.00000 -0.00000 0.00000 1.87886 - A7 1.87515 0.00020 0.00000 0.00000 0.00000 1.87515 - A8 1.88140 0.00005 0.00000 0.00000 -0.00000 1.88140 - A9 1.96634 -0.00047 0.00000 -0.00019 -0.00263 1.96371 - A10 1.97279 0.00053 0.00000 -0.00061 -0.00156 1.97124 - A11 1.95326 -0.00002 0.00000 0.03030 0.03477 1.98803 - A12 1.90513 -0.00049 0.00000 -0.00035 0.00064 1.90576 - A13 1.74959 0.00155 0.00000 -0.08266 -0.07984 1.66975 - A14 1.90342 -0.00106 0.00000 0.04669 0.03993 1.94335 - A15 2.63979 0.00310 0.00000 0.05803 0.04873 2.68853 - D1 -1.70136 0.00132 0.00000 0.03692 0.03721 -1.66415 - D2 1.71424 -0.00430 0.00000 0.27074 0.27274 1.98698 - D3 1.10320 -0.00072 0.00000 -0.00075 -0.00071 1.10249 - D4 -1.06672 -0.00011 0.00000 0.00036 0.00176 -1.06496 - D5 3.05915 0.00090 0.00000 -0.08479 -0.08045 2.97870 - D6 -0.99252 -0.00085 0.00000 -0.00078 -0.00120 -0.99372 - D7 3.12075 -0.00024 0.00000 0.00034 0.00127 3.12202 - D8 0.96344 0.00077 0.00000 -0.08482 -0.08094 0.88250 - D9 -3.09343 -0.00052 0.00000 -0.00055 -0.00071 -3.09414 - D10 1.01984 0.00009 0.00000 0.00056 0.00176 1.02160 - D11 -1.13748 0.00110 0.00000 -0.08460 -0.08045 -1.21792 - D12 2.97056 0.00113 0.00000 -0.27178 -0.27233 2.69822 - D13 -1.22429 0.00146 0.00000 -0.30552 -0.30638 -1.53067 - D14 0.77469 0.00125 0.00000 -0.32749 -0.33015 0.44454 - Item Value Threshold Converged? - Maximum Force 0.026379 0.000450 NO - RMS Force 0.004898 0.000300 NO - Maximum Displacement 0.151732 0.001800 NO - RMS Displacement 0.032882 0.001200 NO - Predicted change in Energy=-2.744212D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:05:12 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.952043 0.513586 -0.003525 - 2 8 0 1.438164 -0.615813 0.455805 - 3 6 0 -2.200911 0.261321 0.263191 - 4 6 0 -0.993983 -0.284369 -0.474646 - 5 1 0 -3.075023 0.299441 -0.389036 - 6 1 0 -2.021346 1.269381 0.633934 - 7 1 0 -2.456981 -0.366319 1.115876 - 8 1 0 -0.688980 0.353069 -1.305100 - 9 1 0 -1.141852 -1.296394 -0.837349 - 10 1 0 2.236259 0.330187 -0.911061 - 11 1 0 -0.055589 -0.193607 0.081668 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.323101 0.000000 - 3 C 4.169149 3.748244 0.000000 - 4 C 3.088326 2.625058 1.516198 0.000000 - 5 H 5.046372 4.681912 1.091295 2.163074 0.000000 - 6 H 4.094558 3.943843 1.088981 2.167617 1.759968 - 7 H 4.633226 3.958547 1.089300 2.162600 1.757832 - 8 H 2.948707 2.926476 2.180341 1.090416 2.556413 - 9 H 3.680147 2.965118 2.181575 1.085179 2.546531 - 10 H 0.968523 1.843962 4.590435 3.317017 5.336963 - 11 H 2.130250 1.596726 2.200527 1.094672 3.095422 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759988 0.000000 - 8 H 2.524813 3.082931 0.000000 - 9 H 3.085674 2.531736 1.773305 0.000000 - 10 H 4.625614 5.159467 2.951748 3.750045 0.000000 - 11 H 2.511879 2.620324 1.619618 1.800194 2.551948 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.52D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.922255 -0.551069 -0.098723 - 2 8 0 1.431680 0.669459 -0.241011 - 3 6 0 -2.222114 -0.161709 -0.331996 - 4 6 0 -1.018848 0.142570 0.538879 - 5 1 0 -3.106506 -0.358983 0.276162 - 6 1 0 -2.051409 -1.035133 -0.959587 - 7 1 0 -2.456147 0.677484 -0.985877 - 8 1 0 -0.735695 -0.700924 1.169235 - 9 1 0 -1.157686 1.021415 1.160143 - 10 1 0 2.195229 -0.624858 0.827602 - 11 1 0 -0.073496 0.188708 -0.011109 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.4183369 2.5165435 2.4553815 - Leave Link 202 at Thu May 23 12:05:12 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 123.8384572272 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:05:12 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.06D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:05:12 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:05:12 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23881.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.996375 -0.084917 0.002314 0.004655 Ang= -9.76 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.640471850342 - Leave Link 401 at Thu May 23 12:05:13 2019, MaxMem= 671088640 cpu: 10.9 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.684022813345 - DIIS: error= 3.03D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.684022813345 IErMin= 1 ErrMin= 3.03D-03 - ErrMax= 3.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-02 BMatP= 1.37D-02 - IDIUse=3 WtCom= 9.70D-01 WtEn= 3.03D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.938 Goal= None Shift= 0.000 - Gap= 0.949 Goal= None Shift= 0.000 - GapD= 0.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.93D-04 MaxDP=8.34D-03 OVMax= 3.83D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.689995480788 Delta-E= -0.005972667443 Rises=F Damp=F - DIIS: error= 1.15D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.689995480788 IErMin= 2 ErrMin= 1.15D-03 - ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 1.37D-02 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 - Coeff-Com: -0.668D-01 0.107D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.661D-01 0.107D+01 - Gap= 0.399 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.20D-04 MaxDP=4.01D-03 DE=-5.97D-03 OVMax= 1.08D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.690555861861 Delta-E= -0.000560381073 Rises=F Damp=F - DIIS: error= 8.75D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.690555861861 IErMin= 3 ErrMin= 8.75D-04 - ErrMax= 8.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-04 BMatP= 1.30D-03 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.75D-03 - Coeff-Com: -0.903D-01 0.448D+00 0.642D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.895D-01 0.444D+00 0.645D+00 - Gap= 0.399 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=4.19D-05 MaxDP=1.35D-03 DE=-5.60D-04 OVMax= 8.00D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.690735063128 Delta-E= -0.000179201267 Rises=F Damp=F - DIIS: error= 2.40D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.690735063128 IErMin= 4 ErrMin= 2.40D-04 - ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-05 BMatP= 6.39D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 - Coeff-Com: -0.167D-02-0.104D+00 0.140D+00 0.966D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.166D-02-0.104D+00 0.139D+00 0.966D+00 - Gap= 0.399 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.58D-05 MaxDP=7.57D-04 DE=-1.79D-04 OVMax= 3.92D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.690763285484 Delta-E= -0.000028222355 Rises=F Damp=F - DIIS: error= 1.54D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.690763285484 IErMin= 5 ErrMin= 1.54D-04 - ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-05 BMatP= 6.45D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 - Coeff-Com: 0.106D-01-0.124D+00 0.549D-02 0.571D+00 0.537D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.105D-01-0.123D+00 0.548D-02 0.570D+00 0.537D+00 - Gap= 0.398 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=8.61D-06 MaxDP=2.94D-04 DE=-2.82D-05 OVMax= 1.24D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.690792547219 Delta-E= -0.000029261735 Rises=F Damp=F - DIIS: error= 4.45D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.690792547219 IErMin= 1 ErrMin= 4.45D-05 - ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 2.61D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.398 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=8.61D-06 MaxDP=2.94D-04 DE=-2.93D-05 OVMax= 1.42D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.690794203296 Delta-E= -0.000001656077 Rises=F Damp=F - DIIS: error= 4.66D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.690794203296 IErMin= 1 ErrMin= 4.45D-05 - ErrMax= 4.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 2.61D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.480D+00 0.520D+00 - Coeff: 0.480D+00 0.520D+00 - Gap= 0.398 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.44D-06 MaxDP=8.24D-05 DE=-1.66D-06 OVMax= 5.62D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.690794929214 Delta-E= -0.000000725917 Rises=F Damp=F - DIIS: error= 2.86D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.690794929214 IErMin= 3 ErrMin= 2.86D-05 - ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-07 BMatP= 2.38D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.234D+00 0.169D+00 0.106D+01 - Coeff: -0.234D+00 0.169D+00 0.106D+01 - Gap= 0.398 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=4.05D-06 MaxDP=1.81D-04 DE=-7.26D-07 OVMax= 1.31D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.690795806297 Delta-E= -0.000000877083 Rises=F Damp=F - DIIS: error= 2.43D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.690795806297 IErMin= 4 ErrMin= 2.43D-05 - ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 5.44D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.103D+00-0.174D+00 0.154D-01 0.126D+01 - Coeff: -0.103D+00-0.174D+00 0.154D-01 0.126D+01 - Gap= 0.398 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.92D-06 MaxDP=1.95D-04 DE=-8.77D-07 OVMax= 1.33D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.690796426140 Delta-E= -0.000000619843 Rises=F Damp=F - DIIS: error= 1.89D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.690796426140 IErMin= 5 ErrMin= 1.89D-05 - ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 2.15D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.811D-01-0.117D+00-0.460D+00 0.193D+00 0.130D+01 - Coeff: 0.811D-01-0.117D+00-0.460D+00 0.193D+00 0.130D+01 - Gap= 0.398 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=4.13D-06 MaxDP=2.13D-04 DE=-6.20D-07 OVMax= 1.39D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.690796894466 Delta-E= -0.000000468325 Rises=F Damp=F - DIIS: error= 1.33D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.690796894466 IErMin= 6 ErrMin= 1.33D-05 - ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-08 BMatP= 1.14D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.736D-01 0.133D+00-0.304D-01-0.861D+00 0.161D+00 0.152D+01 - Coeff: 0.736D-01 0.133D+00-0.304D-01-0.861D+00 0.161D+00 0.152D+01 - Gap= 0.398 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=4.24D-06 MaxDP=2.23D-04 DE=-4.68D-07 OVMax= 1.41D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.690797196433 Delta-E= -0.000000301968 Rises=F Damp=F - DIIS: error= 7.38D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.690797196433 IErMin= 7 ErrMin= 7.38D-06 - ErrMax= 7.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 5.91D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.256D-01 0.131D+00 0.244D+00-0.410D+00-0.745D+00 0.433D+00 - Coeff-Com: 0.137D+01 - Coeff: -0.256D-01 0.131D+00 0.244D+00-0.410D+00-0.745D+00 0.433D+00 - Coeff: 0.137D+01 - Gap= 0.398 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.88D-06 MaxDP=2.06D-04 DE=-3.02D-07 OVMax= 1.27D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.690797305021 Delta-E= -0.000000108588 Rises=F Damp=F - DIIS: error= 1.21D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.690797305021 IErMin= 8 ErrMin= 1.21D-06 - ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 1.86D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.398D-02-0.119D-01-0.370D-01 0.127D+00 0.240D-01-0.152D+00 - Coeff-Com: -0.108D+00 0.116D+01 - Coeff: -0.398D-02-0.119D-01-0.370D-01 0.127D+00 0.240D-01-0.152D+00 - Coeff: -0.108D+00 0.116D+01 - Gap= 0.398 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=4.45D-07 MaxDP=2.42D-05 DE=-1.09D-07 OVMax= 1.42D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.690797307780 Delta-E= -0.000000002758 Rises=F Damp=F - DIIS: error= 6.54D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.690797307780 IErMin= 9 ErrMin= 6.54D-07 - ErrMax= 6.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-10 BMatP= 1.55D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.675D-02-0.278D-01-0.742D-01 0.116D+00 0.182D+00-0.104D+00 - Coeff-Com: -0.356D+00-0.216D-01 0.128D+01 - Coeff: 0.675D-02-0.278D-01-0.742D-01 0.116D+00 0.182D+00-0.104D+00 - Coeff: -0.356D+00-0.216D-01 0.128D+01 - Gap= 0.398 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.72D-07 MaxDP=8.84D-06 DE=-2.76D-09 OVMax= 4.78D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.690797308306 Delta-E= -0.000000000526 Rises=F Damp=F - DIIS: error= 2.48D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.690797308306 IErMin=10 ErrMin= 2.48D-07 - ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-11 BMatP= 4.35D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.187D-02-0.324D-02-0.122D-01 0.945D-02 0.318D-01-0.569D-03 - Coeff-Com: -0.571D-01-0.174D+00 0.261D+00 0.942D+00 - Coeff: 0.187D-02-0.324D-02-0.122D-01 0.945D-02 0.318D-01-0.569D-03 - Coeff: -0.571D-01-0.174D+00 0.261D+00 0.942D+00 - Gap= 0.398 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.80D-08 MaxDP=1.72D-06 DE=-5.26D-10 OVMax= 8.75D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.690797308349 Delta-E= -0.000000000043 Rises=F Damp=F - DIIS: error= 1.09D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.690797308349 IErMin=11 ErrMin= 1.09D-07 - ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-12 BMatP= 4.93D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.840D-03 0.495D-02 0.107D-01-0.198D-01-0.277D-01 0.198D-01 - Coeff-Com: 0.565D-01-0.378D-01-0.188D+00 0.237D+00 0.945D+00 - Coeff: -0.840D-03 0.495D-02 0.107D-01-0.198D-01-0.277D-01 0.198D-01 - Coeff: 0.565D-01-0.378D-01-0.188D+00 0.237D+00 0.945D+00 - Gap= 0.398 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.13D-08 MaxDP=4.50D-07 DE=-4.34D-11 OVMax= 1.65D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -230.690797308355 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 2.37D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.690797308355 IErMin=12 ErrMin= 2.37D-08 - ErrMax= 2.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-13 BMatP= 7.92D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.161D-03 0.256D-03 0.685D-03-0.954D-04-0.241D-02-0.774D-03 - Coeff-Com: 0.434D-02 0.153D-01-0.154D-01-0.896D-01-0.657D-01 0.115D+01 - Coeff: -0.161D-03 0.256D-03 0.685D-03-0.954D-04-0.241D-02-0.774D-03 - Coeff: 0.434D-02 0.153D-01-0.154D-01-0.896D-01-0.657D-01 0.115D+01 - Gap= 0.398 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.17D-09 MaxDP=9.29D-08 DE=-5.46D-12 OVMax= 5.05D-07 - - SCF Done: E(UM062X) = -230.690797308 A.U. after 17 cycles - NFock= 17 Conv=0.32D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 - = 0.000000000000E+00 - KE= 2.295993964371D+02 PE=-7.887868519946D+02 EE= 2.046582010219D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7546, after 0.7500 - Leave Link 502 at Thu May 23 12:05:56 2019, MaxMem= 671088640 cpu: 580.0 elap: 43.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:05:56 2019, MaxMem= 671088640 cpu: 5.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:05:56 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:06:02 2019, MaxMem= 671088640 cpu: 111.6 elap: 5.6 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 3.22547216D-01-3.22624504D-01 6.53766521D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.005004802 0.001393265 0.004033165 - 2 8 0.024476158 -0.000827653 0.003263783 - 3 6 -0.001408335 -0.000316399 -0.000603465 - 4 6 0.005649975 0.014478243 -0.005950774 - 5 1 0.000138728 0.000041293 0.000595782 - 6 1 0.000320184 0.000132509 0.000050132 - 7 1 0.000196488 0.000062270 0.000441784 - 8 1 -0.011075521 0.000608977 -0.010112084 - 9 1 0.002173842 -0.001807098 0.000810723 - 10 1 0.000572082 -0.002303748 -0.001743456 - 11 1 -0.026048403 -0.011461659 0.009214410 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.026048403 RMS 0.007922392 - Leave Link 716 at Thu May 23 12:06:02 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.021041917 RMS 0.003279950 - Search for a saddle point. - Step number 3 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 2 3 - ITU= 0 0 0 - Eigenvalues --- -0.00194 0.01429 0.04035 0.07368 0.09222 - Eigenvalues --- 0.14572 0.17781 0.20583 0.355851000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - D14 D2 D13 D12 R9 - 1 0.47963 -0.43136 0.42091 0.40109 0.33118 - R19 A15 A13 A11 D1 - 1 -0.21362 -0.14389 0.14010 -0.12486 -0.07878 - RFO step: Lambda0=1.107825712D-02 Lambda=-1.09614952D-02. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.714 - Iteration 1 RMS(Cart)= 0.03143020 RMS(Int)= 0.04098984 - Iteration 2 RMS(Cart)= 0.01193872 RMS(Int)= 0.00655667 - Iteration 3 RMS(Cart)= 0.00083724 RMS(Int)= 0.00652682 - Iteration 4 RMS(Cart)= 0.00001705 RMS(Int)= 0.00652681 - Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00652681 - Iteration 1 RMS(Cart)= 0.00212758 RMS(Int)= 0.00144403 - Iteration 2 RMS(Cart)= 0.00079382 RMS(Int)= 0.00158213 - Iteration 3 RMS(Cart)= 0.00045420 RMS(Int)= 0.00174627 - Iteration 4 RMS(Cart)= 0.00028333 RMS(Int)= 0.00187179 - Iteration 5 RMS(Cart)= 0.00018091 RMS(Int)= 0.00196259 - Iteration 6 RMS(Cart)= 0.00011711 RMS(Int)= 0.00202704 - Iteration 7 RMS(Cart)= 0.00007674 RMS(Int)= 0.00207246 - Iteration 8 RMS(Cart)= 0.00005090 RMS(Int)= 0.00210439 - Iteration 9 RMS(Cart)= 0.00003418 RMS(Int)= 0.00212687 - Iteration 10 RMS(Cart)= 0.00002325 RMS(Int)= 0.00214274 - Iteration 11 RMS(Cart)= 0.00001601 RMS(Int)= 0.00215400 - Iteration 12 RMS(Cart)= 0.00001117 RMS(Int)= 0.00216202 - Iteration 13 RMS(Cart)= 0.00000789 RMS(Int)= 0.00216776 - Iteration 14 RMS(Cart)= 0.00000563 RMS(Int)= 0.00217190 - Iteration 15 RMS(Cart)= 0.00000407 RMS(Int)= 0.00217489 - Iteration 16 RMS(Cart)= 0.00000296 RMS(Int)= 0.00217707 - Iteration 17 RMS(Cart)= 0.00000218 RMS(Int)= 0.00217866 - Iteration 18 RMS(Cart)= 0.00000161 RMS(Int)= 0.00217983 - Iteration 19 RMS(Cart)= 0.00000120 RMS(Int)= 0.00218069 - Iteration 20 RMS(Cart)= 0.00000090 RMS(Int)= 0.00218133 - ITry= 1 IFail=0 DXMaxC= 1.75D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.50030 -0.00083 0.00000 0.00034 -0.01034 2.48996 - R2 7.87855 0.00065 0.00000 0.00000 0.00000 7.87855 - R3 9.53626 0.00105 0.00000 0.00000 0.00000 9.53626 - R4 7.73759 -0.00045 0.00000 0.00000 -0.00000 7.73759 - R5 8.75553 -0.00019 0.00000 0.00000 -0.00000 8.75553 - R6 5.57225 0.00656 0.00000 0.00000 0.00000 5.57225 - R7 6.95447 0.00125 0.00000 0.00000 -0.00000 6.95447 - R8 1.83024 0.00291 0.00000 0.00000 0.00000 1.83024 - R9 3.01737 0.02104 0.00000 0.14690 0.15551 3.17288 - R10 2.86520 -0.00054 0.00000 0.00070 -0.00085 2.86435 - R11 2.06225 -0.00052 0.00000 0.00000 -0.00001 2.06224 - R12 2.05788 0.00012 0.00000 0.00000 -0.00000 2.05787 - R13 2.05848 0.00001 0.00000 0.00000 0.00001 2.05849 - R14 4.12025 0.00061 0.00000 0.00000 -0.00000 4.12024 - R15 4.12258 0.00024 0.00000 0.00000 0.00000 4.12258 - R16 8.67466 -0.00025 0.00000 0.00000 0.00000 8.67467 - R17 2.06059 0.00288 0.00000 0.00252 0.01111 2.07169 - R18 2.05069 -0.00002 0.00000 -0.00927 -0.01401 2.03668 - R19 2.06863 0.00055 0.00000 0.03385 0.04013 2.10876 - R20 3.32586 -0.00017 0.00000 0.00000 0.00001 3.32586 - R21 3.32182 -0.00053 0.00000 0.00000 -0.00000 3.32182 - R22 4.83092 -0.00117 0.00000 0.00000 0.00000 4.83092 - R23 4.81225 0.00055 0.00000 0.00000 0.00000 4.81225 - R24 10.08540 0.00008 0.00000 0.00000 0.00000 10.08540 - R25 3.32590 0.00017 0.00000 0.00000 -0.00001 3.32589 - R26 4.77121 0.00026 0.00000 0.00000 0.00000 4.77121 - R27 5.83108 -0.00007 0.00000 0.00000 -0.00000 5.83108 - R28 8.74114 0.00015 0.00000 0.00000 -0.00000 8.74114 - R29 5.82590 0.00144 0.00000 0.00000 -0.00000 5.82590 - R30 4.78429 0.00027 0.00000 0.00000 -0.00000 4.78429 - R31 9.74998 -0.00128 0.00000 0.00000 0.00000 9.74998 - R32 3.35106 0.00140 0.00000 0.00000 0.00000 3.35106 - R33 5.57800 0.00388 0.00000 0.00000 -0.00000 5.57800 - R34 7.08656 -0.00267 0.00000 0.00000 0.00000 7.08656 - A1 1.85213 -0.00092 0.00000 0.03137 0.03505 1.88718 - A2 1.62712 -0.00712 0.00000 -0.13923 -0.11548 1.51164 - A3 1.93835 0.00021 0.00000 -0.00256 -0.00159 1.93675 - A4 1.94720 -0.00027 0.00000 0.00343 0.00542 1.95263 - A5 1.93980 -0.00001 0.00000 -0.00089 -0.00388 1.93592 - A6 1.87886 0.00012 0.00000 -0.00000 0.00001 1.87887 - A7 1.87515 -0.00010 0.00000 0.00000 -0.00000 1.87515 - A8 1.88140 0.00005 0.00000 0.00000 -0.00001 1.88139 - A9 1.96371 -0.00085 0.00000 -0.00193 -0.00584 1.95787 - A10 1.97124 0.00056 0.00000 0.00495 0.00884 1.98008 - A11 1.98803 -0.00044 0.00000 0.10155 0.08839 2.07641 - A12 1.90576 -0.00079 0.00000 0.00461 0.00194 1.90771 - A13 1.66975 0.00332 0.00000 -0.09784 -0.07632 1.59343 - A14 1.94335 -0.00153 0.00000 -0.02813 -0.03399 1.90935 - A15 2.68853 0.00349 0.00000 0.14370 0.11787 2.80640 - D1 -1.66415 0.00073 0.00000 0.07111 0.05886 -1.60529 - D2 1.98698 -0.00559 0.00000 0.32512 0.33350 2.32048 - D3 1.10249 -0.00146 0.00000 0.00749 0.00935 1.11184 - D4 -1.06496 -0.00017 0.00000 -0.00107 0.00442 -1.06054 - D5 2.97870 0.00187 0.00000 -0.05621 -0.03965 2.93905 - D6 -0.99372 -0.00158 0.00000 0.00692 0.00676 -0.98696 - D7 3.12202 -0.00028 0.00000 -0.00164 0.00183 3.12385 - D8 0.88250 0.00176 0.00000 -0.05678 -0.04224 0.84025 - D9 -3.09414 -0.00145 0.00000 0.00520 0.00575 -3.08839 - D10 1.02160 -0.00016 0.00000 -0.00336 0.00082 1.02242 - D11 -1.21792 0.00189 0.00000 -0.05850 -0.04325 -1.26118 - D12 2.69822 0.00140 0.00000 -0.34333 -0.34853 2.34970 - D13 -1.53067 0.00211 0.00000 -0.36460 -0.37183 -1.90251 - D14 0.44454 0.00236 0.00000 -0.41299 -0.40956 0.03498 - Item Value Threshold Converged? - Maximum Force 0.020658 0.000450 NO - RMS Force 0.004023 0.000300 NO - Maximum Displacement 0.175076 0.001800 NO - RMS Displacement 0.039113 0.001200 NO - Predicted change in Energy= 1.185602D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:06:02 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.937682 0.509838 -0.003829 - 2 8 0 1.530810 -0.623186 0.531768 - 3 6 0 -2.215566 0.265708 0.265889 - 4 6 0 -1.014275 -0.287463 -0.474648 - 5 1 0 -3.090205 0.308179 -0.385356 - 6 1 0 -2.033431 1.271975 0.640228 - 7 1 0 -2.472211 -0.364548 1.116474 - 8 1 0 -0.704915 0.359984 -1.303482 - 9 1 0 -1.160974 -1.290215 -0.841455 - 10 1 0 2.220637 0.329209 -0.912315 - 11 1 0 -0.005749 -0.208999 -0.003518 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.317631 0.000000 - 3 C 4.169151 3.859555 0.000000 - 4 C 3.093770 2.757362 1.515748 0.000000 - 5 H 5.046373 4.802327 1.091292 2.161538 0.000000 - 6 H 4.094558 4.038220 1.088980 2.171054 1.759971 - 7 H 4.633226 4.053757 1.089304 2.159441 1.757831 - 8 H 2.948707 3.055034 2.180339 1.096293 2.556413 - 9 H 3.680146 3.094571 2.181575 1.077765 2.546532 - 10 H 0.968523 1.862335 4.590435 3.322122 5.336963 - 11 H 2.072112 1.679016 2.276230 1.115906 3.150737 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759985 0.000000 - 8 H 2.524815 3.082931 0.000000 - 9 H 3.085674 2.531736 1.773306 0.000000 - 10 H 4.625613 5.159467 2.951748 3.750046 0.000000 - 11 H 2.592140 2.713303 1.581923 1.790450 2.464218 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.43D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.892039 -0.540083 -0.200500 - 2 8 0 1.524335 0.722114 -0.112154 - 3 6 0 -2.246118 -0.061423 -0.368892 - 4 6 0 -1.053848 0.015706 0.563866 - 5 1 0 -3.138886 -0.391402 0.164958 - 6 1 0 -2.075502 -0.757482 -1.188812 - 7 1 0 -2.465899 0.914194 -0.800691 - 8 1 0 -0.781159 -0.965824 0.968955 - 9 1 0 -1.188920 0.711283 1.375966 - 10 1 0 2.153950 -0.840148 0.682336 - 11 1 0 -0.034777 0.147426 0.128677 - --------------------------------------------------------------------- - Rotational constants (GHZ): 17.7685680 2.4509275 2.3906348 - Leave Link 202 at Thu May 23 12:06:02 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.8850100920 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:06:02 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.07D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:06:02 2019, MaxMem= 671088640 cpu: 5.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:06:03 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23881.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.993576 -0.112987 0.002133 0.006046 Ang= -13.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.637036952734 - Leave Link 401 at Thu May 23 12:06:03 2019, MaxMem= 671088640 cpu: 10.6 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.681959136273 - DIIS: error= 3.90D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.681959136273 IErMin= 1 ErrMin= 3.90D-03 - ErrMax= 3.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-02 BMatP= 1.69D-02 - IDIUse=3 WtCom= 9.61D-01 WtEn= 3.90D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.956 Goal= None Shift= 0.000 - Gap= 0.970 Goal= None Shift= 0.000 - GapD= 0.956 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.32D-04 MaxDP=8.33D-03 OVMax= 3.48D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.688896358745 Delta-E= -0.006937222472 Rises=F Damp=F - DIIS: error= 1.10D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.688896358745 IErMin= 2 ErrMin= 1.10D-03 - ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-04 BMatP= 1.69D-02 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 - Coeff-Com: -0.165D+00 0.117D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.163D+00 0.116D+01 - Gap= 0.400 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.07D-04 MaxDP=2.75D-03 DE=-6.94D-03 OVMax= 1.45D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.689501930487 Delta-E= -0.000605571742 Rises=F Damp=F - DIIS: error= 4.48D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.689501930487 IErMin= 3 ErrMin= 4.48D-04 - ErrMax= 4.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 8.72D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.48D-03 - Coeff-Com: -0.401D-01 0.132D+00 0.909D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.400D-01 0.131D+00 0.909D+00 - Gap= 0.400 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.92D-05 MaxDP=9.35D-04 DE=-6.06D-04 OVMax= 4.40D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.689545050918 Delta-E= -0.000043120431 Rises=F Damp=F - DIIS: error= 2.97D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.689545050918 IErMin= 4 ErrMin= 2.97D-04 - ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-05 BMatP= 1.09D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03 - Coeff-Com: 0.932D-02-0.150D+00 0.481D+00 0.660D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.929D-02-0.150D+00 0.480D+00 0.661D+00 - Gap= 0.399 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.49D-05 MaxDP=4.69D-04 DE=-4.31D-05 OVMax= 2.58D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.689563447074 Delta-E= -0.000018396156 Rises=F Damp=F - DIIS: error= 7.89D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.689563447074 IErMin= 5 ErrMin= 7.89D-05 - ErrMax= 7.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-06 BMatP= 7.33D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.955D-02-0.880D-01 0.103D+00 0.301D+00 0.674D+00 - Coeff: 0.955D-02-0.880D-01 0.103D+00 0.301D+00 0.674D+00 - Gap= 0.399 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=7.02D-06 MaxDP=2.53D-04 DE=-1.84D-05 OVMax= 1.24D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.689541278212 Delta-E= 0.000022168862 Rises=F Damp=F - DIIS: error= 5.90D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.689541278212 IErMin= 1 ErrMin= 5.90D-05 - ErrMax= 5.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 2.39D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.399 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=7.02D-06 MaxDP=2.53D-04 DE= 2.22D-05 OVMax= 1.21D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.689542677957 Delta-E= -0.000001399745 Rises=F Damp=F - DIIS: error= 4.14D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.689542677957 IErMin= 2 ErrMin= 4.14D-05 - ErrMax= 4.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 2.39D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.471D+00 0.529D+00 - Coeff: 0.471D+00 0.529D+00 - Gap= 0.399 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.47D-06 MaxDP=1.10D-04 DE=-1.40D-06 OVMax= 5.45D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.689543370898 Delta-E= -0.000000692940 Rises=F Damp=F - DIIS: error= 3.34D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.689543370898 IErMin= 3 ErrMin= 3.34D-05 - ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-07 BMatP= 2.07D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.195D+00 0.195D+00 0.100D+01 - Coeff: -0.195D+00 0.195D+00 0.100D+01 - Gap= 0.399 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.64D-06 MaxDP=1.84D-04 DE=-6.93D-07 OVMax= 1.09D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.689544159685 Delta-E= -0.000000788788 Rises=F Damp=F - DIIS: error= 2.74D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.689544159685 IErMin= 4 ErrMin= 2.74D-05 - ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 5.62D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.226D+00-0.653D-01 0.366D+00 0.926D+00 - Coeff: -0.226D+00-0.653D-01 0.366D+00 0.926D+00 - Gap= 0.399 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.30D-06 MaxDP=1.75D-04 DE=-7.89D-07 OVMax= 1.05D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.689544708458 Delta-E= -0.000000548773 Rises=F Damp=F - DIIS: error= 2.32D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.689544708458 IErMin= 5 ErrMin= 2.32D-05 - ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 2.38D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.123D+00-0.954D-01-0.628D+00-0.877D-01 0.169D+01 - Coeff: 0.123D+00-0.954D-01-0.628D+00-0.877D-01 0.169D+01 - Gap= 0.399 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=5.19D-06 MaxDP=2.91D-04 DE=-5.49D-07 OVMax= 1.64D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.689545338129 Delta-E= -0.000000629670 Rises=F Damp=F - DIIS: error= 1.59D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.689545338129 IErMin= 6 ErrMin= 1.59D-05 - ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-08 BMatP= 1.26D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.330D-02 0.126D+00 0.492D+00-0.487D+00-0.179D+01 0.266D+01 - Coeff: 0.330D-02 0.126D+00 0.492D+00-0.487D+00-0.179D+01 0.266D+01 - Gap= 0.399 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=6.36D-06 MaxDP=3.66D-04 DE=-6.30D-07 OVMax= 2.00D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.689545767395 Delta-E= -0.000000429266 Rises=F Damp=F - DIIS: error= 6.13D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.689545767395 IErMin= 7 ErrMin= 6.13D-06 - ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 5.72D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.531D-01 0.107D+00 0.565D+00-0.244D+00-0.176D+01 0.153D+01 - Coeff-Com: 0.851D+00 - Coeff: -0.531D-01 0.107D+00 0.565D+00-0.244D+00-0.176D+01 0.153D+01 - Coeff: 0.851D+00 - Gap= 0.399 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.10D-06 MaxDP=1.79D-04 DE=-4.29D-07 OVMax= 9.63D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.689545836122 Delta-E= -0.000000068727 Rises=F Damp=F - DIIS: error= 1.12D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.689545836122 IErMin= 8 ErrMin= 1.12D-06 - ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-10 BMatP= 1.96D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.171D-02-0.232D-01-0.641D-01 0.515D-01 0.278D+00-0.374D+00 - Coeff-Com: -0.353D-01 0.116D+01 - Coeff: 0.171D-02-0.232D-01-0.641D-01 0.515D-01 0.278D+00-0.374D+00 - Coeff: -0.353D-01 0.116D+01 - Gap= 0.399 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=5.12D-07 MaxDP=3.00D-05 DE=-6.87D-08 OVMax= 1.60D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.689545838299 Delta-E= -0.000000002177 Rises=F Damp=F - DIIS: error= 4.85D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.689545838299 IErMin= 9 ErrMin= 4.85D-07 - ErrMax= 4.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 9.12D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.684D-02-0.177D-01-0.642D-01 0.263D-01 0.215D+00-0.176D+00 - Coeff-Com: -0.104D+00-0.637D-01 0.118D+01 - Coeff: 0.684D-02-0.177D-01-0.642D-01 0.263D-01 0.215D+00-0.176D+00 - Coeff: -0.104D+00-0.637D-01 0.118D+01 - Gap= 0.399 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=7.00D-08 MaxDP=3.23D-06 DE=-2.18D-09 OVMax= 1.57D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.689545838463 Delta-E= -0.000000000164 Rises=F Damp=F - DIIS: error= 2.10D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.689545838463 IErMin=10 ErrMin= 2.10D-07 - ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-11 BMatP= 1.83D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.599D-03 0.344D-02 0.181D-01-0.116D-01-0.610D-01 0.738D-01 - Coeff-Com: 0.126D-01-0.210D+00-0.681D-01 0.124D+01 - Coeff: -0.599D-03 0.344D-02 0.181D-01-0.116D-01-0.610D-01 0.738D-01 - Coeff: 0.126D-01-0.210D+00-0.681D-01 0.124D+01 - Gap= 0.399 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.25D-08 MaxDP=1.33D-06 DE=-1.64D-10 OVMax= 5.70D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.689545838493 Delta-E= -0.000000000030 Rises=F Damp=F - DIIS: error= 8.92D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.689545838493 IErMin=11 ErrMin= 8.92D-08 - ErrMax= 8.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-12 BMatP= 3.11D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.104D-02 0.291D-02 0.138D-01-0.762D-02-0.435D-01 0.427D-01 - Coeff-Com: 0.178D-01-0.523D-01-0.175D+00 0.360D+00 0.842D+00 - Coeff: -0.104D-02 0.291D-02 0.138D-01-0.762D-02-0.435D-01 0.427D-01 - Coeff: 0.178D-01-0.523D-01-0.175D+00 0.360D+00 0.842D+00 - Gap= 0.399 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=8.21D-09 MaxDP=3.67D-07 DE=-2.99D-11 OVMax= 1.21D-06 - - SCF Done: E(UM062X) = -230.689545838 A.U. after 16 cycles - NFock= 16 Conv=0.82D-08 -V/T= 2.0049 - = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 - = 0.000000000000E+00 - KE= 2.295560383987D+02 PE=-7.868044741396D+02 EE= 2.036738798104D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7544, after 0.7500 - Leave Link 502 at Thu May 23 12:06:43 2019, MaxMem= 671088640 cpu: 557.2 elap: 40.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:06:44 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:06:44 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:06:49 2019, MaxMem= 671088640 cpu: 105.0 elap: 5.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 3.36282503D-01-4.94700759D-01 5.72084028D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.007344890 0.007279319 0.007621953 - 2 8 0.018835108 -0.000444061 -0.000751880 - 3 6 0.002475114 -0.001212017 0.003067195 - 4 6 0.027438188 0.020201951 -0.008063523 - 5 1 0.001017218 -0.000325505 0.000137188 - 6 1 0.000495751 0.000007741 -0.000014596 - 7 1 -0.000272159 0.000403389 0.000731343 - 8 1 -0.015990746 -0.001236379 -0.010993011 - 9 1 -0.000473277 -0.005892352 -0.002131180 - 10 1 0.000193068 -0.006328920 -0.002025900 - 11 1 -0.041063155 -0.012453166 0.012422411 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.041063155 RMS 0.011312462 - Leave Link 716 at Thu May 23 12:06:49 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.017592663 RMS 0.003871970 - Search for a saddle point. - Step number 4 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 3 4 - ITU= 0 0 0 0 - Eigenvalues --- 0.00014 0.00989 0.03106 0.07314 0.09067 - Eigenvalues --- 0.14510 0.17622 0.20705 0.356391000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - D14 D13 D12 D2 R9 - 1 0.48977 0.46188 0.43851 -0.40223 -0.34681 - A15 R19 A2 A11 D1 - 1 -0.13679 0.11380 0.11279 -0.09662 -0.07284 - Eigenvalue 1 is 1.42D-04 should be less than 0.000000 Eigenvector: - D14 D13 D12 D2 R9 - 1 0.48977 0.46188 0.43851 -0.40223 -0.34681 - A15 R19 A2 A11 D1 - 1 -0.13679 0.11380 0.11279 -0.09662 -0.07284 - RFO step: Lambda0=3.154335947D-03 Lambda=-1.73068395D-02. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.608 - Iteration 1 RMS(Cart)= 0.02200042 RMS(Int)= 0.01862707 - Iteration 2 RMS(Cart)= 0.00654232 RMS(Int)= 0.00188252 - Iteration 3 RMS(Cart)= 0.00026524 RMS(Int)= 0.00187059 - Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00187059 - Iteration 1 RMS(Cart)= 0.00066454 RMS(Int)= 0.00050392 - Iteration 2 RMS(Cart)= 0.00024753 RMS(Int)= 0.00055214 - Iteration 3 RMS(Cart)= 0.00014245 RMS(Int)= 0.00060792 - Iteration 4 RMS(Cart)= 0.00009114 RMS(Int)= 0.00065038 - Iteration 5 RMS(Cart)= 0.00005980 RMS(Int)= 0.00068145 - Iteration 6 RMS(Cart)= 0.00003972 RMS(Int)= 0.00070388 - Iteration 7 RMS(Cart)= 0.00002666 RMS(Int)= 0.00071994 - Iteration 8 RMS(Cart)= 0.00001807 RMS(Int)= 0.00073143 - Iteration 9 RMS(Cart)= 0.00001236 RMS(Int)= 0.00073962 - Iteration 10 RMS(Cart)= 0.00000854 RMS(Int)= 0.00074549 - Iteration 11 RMS(Cart)= 0.00000596 RMS(Int)= 0.00074969 - Iteration 12 RMS(Cart)= 0.00000419 RMS(Int)= 0.00075272 - Iteration 13 RMS(Cart)= 0.00000298 RMS(Int)= 0.00075490 - Iteration 14 RMS(Cart)= 0.00000214 RMS(Int)= 0.00075648 - Iteration 15 RMS(Cart)= 0.00000154 RMS(Int)= 0.00075763 - Iteration 16 RMS(Cart)= 0.00000113 RMS(Int)= 0.00075847 - Iteration 17 RMS(Cart)= 0.00000083 RMS(Int)= 0.00075908 - ITry= 1 IFail=0 DXMaxC= 1.57D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.48996 0.00139 0.00000 -0.02121 -0.02576 2.46420 - R2 7.87855 -0.00121 0.00000 0.00000 -0.00000 7.87855 - R3 9.53626 -0.00008 0.00000 0.00000 -0.00000 9.53626 - R4 7.73759 -0.00293 0.00000 0.00000 0.00000 7.73759 - R5 8.75553 -0.00052 0.00000 0.00000 0.00000 8.75553 - R6 5.57225 0.00710 0.00000 0.00000 -0.00000 5.57225 - R7 6.95447 0.00465 0.00000 0.00000 0.00000 6.95447 - R8 1.83024 0.00387 0.00000 0.00000 -0.00000 1.83024 - R9 3.17288 0.01759 0.00000 0.23617 0.23830 3.41118 - R10 2.86435 0.00011 0.00000 0.01027 0.00917 2.87352 - R11 2.06224 0.00020 0.00000 0.00000 0.00000 2.06224 - R12 2.05787 -0.00060 0.00000 0.00000 0.00000 2.05787 - R13 2.05849 0.00027 0.00000 0.00000 -0.00000 2.05848 - R14 4.12024 0.00058 0.00000 0.00000 0.00000 4.12025 - R15 4.12258 0.00076 0.00000 0.00000 -0.00000 4.12258 - R16 8.67467 -0.00098 0.00000 0.00000 -0.00000 8.67467 - R17 2.07169 0.00066 0.00000 -0.00544 -0.00165 2.07004 - R18 2.03668 0.00271 0.00000 0.02302 0.02170 2.05838 - R19 2.10876 -0.01542 0.00000 -0.14072 -0.13909 1.96966 - R20 3.32586 -0.00024 0.00000 0.00000 -0.00000 3.32586 - R21 3.32182 -0.00057 0.00000 0.00000 0.00000 3.32182 - R22 4.83092 -0.00149 0.00000 0.00000 -0.00000 4.83092 - R23 4.81225 -0.00016 0.00000 0.00000 -0.00000 4.81225 - R24 10.08540 0.00066 0.00000 0.00000 -0.00000 10.08540 - R25 3.32589 0.00000 0.00000 0.00000 0.00000 3.32589 - R26 4.77121 0.00064 0.00000 0.00000 -0.00000 4.77121 - R27 5.83108 0.00052 0.00000 0.00000 0.00000 5.83108 - R28 8.74114 0.00187 0.00000 0.00000 0.00000 8.74114 - R29 5.82590 0.00210 0.00000 0.00000 0.00000 5.82590 - R30 4.78429 0.00140 0.00000 0.00000 0.00000 4.78429 - R31 9.74998 -0.00288 0.00000 0.00000 -0.00000 9.74998 - R32 3.35106 0.00159 0.00000 0.00000 -0.00000 3.35106 - R33 5.57800 0.00633 0.00000 0.00000 0.00000 5.57800 - R34 7.08656 -0.00474 0.00000 0.00000 -0.00000 7.08656 - A1 1.88718 -0.00554 0.00000 0.01296 0.01174 1.89892 - A2 1.51164 0.00095 0.00000 -0.02094 -0.01664 1.49500 - A3 1.93675 -0.00020 0.00000 0.01060 0.01091 1.94766 - A4 1.95263 -0.00050 0.00000 -0.01043 -0.00965 1.94298 - A5 1.93592 0.00115 0.00000 -0.00006 -0.00120 1.93472 - A6 1.87887 0.00007 0.00000 -0.00000 -0.00000 1.87887 - A7 1.87515 -0.00078 0.00000 -0.00000 0.00000 1.87515 - A8 1.88139 0.00022 0.00000 -0.00000 0.00000 1.88140 - A9 1.95787 -0.00002 0.00000 -0.00370 -0.00513 1.95275 - A10 1.98008 -0.00110 0.00000 -0.02072 -0.01890 1.96117 - A11 2.07641 -0.00296 0.00000 -0.05098 -0.05499 2.02142 - A12 1.90771 -0.00097 0.00000 -0.01199 -0.01358 1.89412 - A13 1.59343 0.00528 0.00000 0.05244 0.05950 1.65293 - A14 1.90935 0.00095 0.00000 0.04931 0.04701 1.95637 - A15 2.80640 0.00501 0.00000 -0.03932 -0.04528 2.76112 - D1 -1.60529 0.00200 0.00000 -0.03811 -0.03751 -1.64280 - D2 2.32048 -0.00701 0.00000 -0.26185 -0.26006 2.06042 - D3 1.11184 -0.00250 0.00000 -0.02528 -0.02447 1.08736 - D4 -1.06054 -0.00030 0.00000 0.01027 0.01196 -1.04858 - D5 2.93905 0.00255 0.00000 0.01023 0.01602 2.95507 - D6 -0.98696 -0.00212 0.00000 -0.02550 -0.02537 -1.01233 - D7 3.12385 0.00008 0.00000 0.01004 0.01107 3.13491 - D8 0.84025 0.00293 0.00000 0.01000 0.01512 0.85538 - D9 -3.08839 -0.00285 0.00000 -0.01838 -0.01808 -3.10647 - D10 1.02242 -0.00065 0.00000 0.01716 0.01836 1.04078 - D11 -1.26118 0.00220 0.00000 0.01712 0.02241 -1.23876 - D12 2.34970 -0.00096 0.00000 0.23353 0.23063 2.58032 - D13 -1.90251 0.00145 0.00000 0.24688 0.24314 -1.65936 - D14 0.03498 0.00260 0.00000 0.26212 0.26352 0.29850 - Item Value Threshold Converged? - Maximum Force 0.017034 0.000450 NO - RMS Force 0.004330 0.000300 NO - Maximum Displacement 0.156795 0.001800 NO - RMS Displacement 0.026232 0.001200 NO - Predicted change in Energy=-8.113406D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:06:49 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.939965 0.501869 -0.012133 - 2 8 0 1.586597 -0.622667 0.545505 - 3 6 0 -2.213322 0.263566 0.262154 - 4 6 0 -0.999098 -0.282107 -0.472781 - 5 1 0 -3.088751 0.310037 -0.387756 - 6 1 0 -2.029020 1.268058 0.640183 - 7 1 0 -2.469887 -0.369589 1.110605 - 8 1 0 -0.704595 0.361484 -1.308845 - 9 1 0 -1.162784 -1.289753 -0.852674 - 10 1 0 2.221417 0.324329 -0.921693 - 11 1 0 -0.088721 -0.194746 0.027192 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.303998 0.000000 - 3 C 4.169150 3.912171 0.000000 - 4 C 3.076509 2.799769 1.520601 0.000000 - 5 H 5.046373 4.857961 1.091293 2.173594 0.000000 - 6 H 4.094558 4.081236 1.088980 2.168510 1.759970 - 7 H 4.633226 4.103468 1.089303 2.162865 1.757832 - 8 H 2.948707 3.107528 2.180340 1.095420 2.556413 - 9 H 3.680146 3.155789 2.181575 1.089249 2.546531 - 10 H 0.968523 1.858081 4.590435 3.307719 5.336963 - 11 H 2.145318 1.805119 2.186134 1.042301 3.070369 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759986 0.000000 - 8 H 2.524814 3.082931 0.000000 - 9 H 3.085674 2.531736 1.773306 0.000000 - 10 H 4.625613 5.159467 2.951748 3.750046 0.000000 - 11 H 2.506055 2.621890 1.572796 1.768281 2.550796 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.28D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.877923 -0.526931 -0.236833 - 2 8 0 1.569435 0.727298 -0.057512 - 3 6 0 -2.258134 -0.019580 -0.368915 - 4 6 0 -1.053104 -0.035377 0.558382 - 5 1 0 -3.153404 -0.395020 0.129539 - 6 1 0 -2.087746 -0.636146 -1.250217 - 7 1 0 -2.473480 0.993077 -0.707636 - 8 1 0 -0.799741 -1.050972 0.881367 - 9 1 0 -1.202869 0.581945 1.443226 - 10 1 0 2.136515 -0.909555 0.614499 - 11 1 0 -0.130709 0.143477 0.107173 - --------------------------------------------------------------------- - Rotational constants (GHZ): 17.8036581 2.4263305 2.3664695 - Leave Link 202 at Thu May 23 12:06:49 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 122.8488909240 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:06:49 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.00D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:06:50 2019, MaxMem= 671088640 cpu: 5.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:06:50 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23881.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999075 -0.042908 0.000148 0.002813 Ang= -4.93 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.644265070046 - Leave Link 401 at Thu May 23 12:06:51 2019, MaxMem= 671088640 cpu: 19.2 elap: 1.0 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.691391471287 - DIIS: error= 2.90D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.691391471287 IErMin= 1 ErrMin= 2.90D-03 - ErrMax= 2.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-02 BMatP= 1.13D-02 - IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.970 Goal= None Shift= 0.000 - Gap= 0.968 Goal= None Shift= 0.000 - GapD= 0.968 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.39D-04 MaxDP=5.95D-03 OVMax= 3.28D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.694888152581 Delta-E= -0.003496681294 Rises=F Damp=F - DIIS: error= 9.18D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.694888152581 IErMin= 2 ErrMin= 9.18D-04 - ErrMax= 9.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-04 BMatP= 1.13D-02 - IDIUse=3 WtCom= 9.91D-01 WtEn= 9.18D-03 - Coeff-Com: 0.467D-01 0.953D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.463D-01 0.954D+00 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.79D-05 MaxDP=2.43D-03 DE=-3.50D-03 OVMax= 7.56D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.695138391006 Delta-E= -0.000250238425 Rises=F Damp=F - DIIS: error= 5.94D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.695138391006 IErMin= 3 ErrMin= 5.94D-04 - ErrMax= 5.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-04 BMatP= 8.89D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.94D-03 - Coeff-Com: -0.421D-01 0.362D+00 0.680D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.419D-01 0.360D+00 0.682D+00 - Gap= 0.413 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.00D-05 MaxDP=1.28D-03 DE=-2.50D-04 OVMax= 5.09D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.695236287242 Delta-E= -0.000097896236 Rises=F Damp=F - DIIS: error= 1.53D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.695236287242 IErMin= 4 ErrMin= 1.53D-04 - ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-05 BMatP= 3.50D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 - Coeff-Com: -0.959D-02-0.542D-01 0.125D+00 0.939D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.958D-02-0.541D-01 0.125D+00 0.939D+00 - Gap= 0.413 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=1.35D-05 MaxDP=4.46D-04 DE=-9.79D-05 OVMax= 2.04D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.695247771975 Delta-E= -0.000011484733 Rises=F Damp=F - DIIS: error= 8.52D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.695247771975 IErMin= 5 ErrMin= 8.52D-05 - ErrMax= 8.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-06 BMatP= 2.25D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.882D-03-0.561D-01 0.186D-02 0.436D+00 0.619D+00 - Coeff: -0.882D-03-0.561D-01 0.186D-02 0.436D+00 0.619D+00 - Gap= 0.413 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.97D-06 MaxDP=1.80D-04 DE=-1.15D-05 OVMax= 7.38D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.695269296801 Delta-E= -0.000021524826 Rises=F Damp=F - DIIS: error= 6.31D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.695269296801 IErMin= 1 ErrMin= 6.31D-05 - ErrMax= 6.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 1.96D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.413 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=4.97D-06 MaxDP=1.80D-04 DE=-2.15D-05 OVMax= 8.95D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.695270146904 Delta-E= -0.000000850103 Rises=F Damp=F - DIIS: error= 5.59D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.695270146904 IErMin= 2 ErrMin= 5.59D-05 - ErrMax= 5.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 1.96D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.568D+00 0.432D+00 - Coeff: 0.568D+00 0.432D+00 - Gap= 0.413 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.96D-06 MaxDP=7.22D-05 DE=-8.50D-07 OVMax= 3.38D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.695270739266 Delta-E= -0.000000592362 Rises=F Damp=F - DIIS: error= 2.63D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.695270739266 IErMin= 3 ErrMin= 2.63D-05 - ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 1.96D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.212D+00-0.395D-01 0.125D+01 - Coeff: -0.212D+00-0.395D-01 0.125D+01 - Gap= 0.413 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.09D-06 MaxDP=1.42D-04 DE=-5.92D-07 OVMax= 9.48D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.695271275982 Delta-E= -0.000000536716 Rises=F Damp=F - DIIS: error= 2.23D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.695271275982 IErMin= 4 ErrMin= 2.23D-05 - ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 2.56D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.857D-01-0.183D+00-0.124D+00 0.139D+01 - Coeff: -0.857D-01-0.183D+00-0.124D+00 0.139D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.21D-06 MaxDP=1.65D-04 DE=-5.37D-07 OVMax= 1.06D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.695271667343 Delta-E= -0.000000391361 Rises=F Damp=F - DIIS: error= 1.84D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.695271667343 IErMin= 5 ErrMin= 1.84D-05 - ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-08 BMatP= 1.45D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.582D-01-0.715D-01-0.563D+00 0.556D+00 0.102D+01 - Coeff: 0.582D-01-0.715D-01-0.563D+00 0.556D+00 0.102D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.67D-06 MaxDP=1.45D-04 DE=-3.91D-07 OVMax= 9.13D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.695271904227 Delta-E= -0.000000236884 Rises=F Damp=F - DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.695271904227 IErMin= 6 ErrMin= 1.43D-05 - ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-08 BMatP= 7.05D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.607D-02 0.192D+00 0.484D+00-0.124D+01-0.816D+00 0.237D+01 - Coeff: 0.607D-02 0.192D+00 0.484D+00-0.124D+01-0.816D+00 0.237D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.83D-06 MaxDP=2.20D-04 DE=-2.37D-07 OVMax= 1.33D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.695272131380 Delta-E= -0.000000227153 Rises=F Damp=F - DIIS: error= 7.66D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.695272131380 IErMin= 7 ErrMin= 7.66D-06 - ErrMax= 7.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 3.52D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.328D-01 0.103D+00 0.391D+00-0.546D+00-0.807D+00 0.436D+00 - Coeff-Com: 0.146D+01 - Coeff: -0.328D-01 0.103D+00 0.391D+00-0.546D+00-0.807D+00 0.436D+00 - Coeff: 0.146D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.25D-06 MaxDP=1.89D-04 DE=-2.27D-07 OVMax= 1.13D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.695272216187 Delta-E= -0.000000084807 Rises=F Damp=F - DIIS: error= 1.82D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.695272216187 IErMin= 8 ErrMin= 1.82D-06 - ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 1.26D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.115D-02-0.276D-01-0.125D+00 0.270D+00 0.159D+00-0.436D+00 - Coeff-Com: -0.603D-01 0.122D+01 - Coeff: -0.115D-02-0.276D-01-0.125D+00 0.270D+00 0.159D+00-0.436D+00 - Coeff: -0.603D-01 0.122D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=7.57D-07 MaxDP=4.42D-05 DE=-8.48D-08 OVMax= 2.61D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.695272222151 Delta-E= -0.000000005964 Rises=F Damp=F - DIIS: error= 7.63D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.695272222151 IErMin= 9 ErrMin= 7.63D-07 - ErrMax= 7.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-10 BMatP= 2.00D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.846D-02-0.279D-01-0.136D+00 0.205D+00 0.242D+00-0.205D+00 - Coeff-Com: -0.402D+00 0.246D+00 0.107D+01 - Coeff: 0.846D-02-0.279D-01-0.136D+00 0.205D+00 0.242D+00-0.205D+00 - Coeff: -0.402D+00 0.246D+00 0.107D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=2.74D-07 MaxDP=1.57D-05 DE=-5.96D-09 OVMax= 9.05D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.695272222941 Delta-E= -0.000000000791 Rises=F Damp=F - DIIS: error= 2.38D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.695272222941 IErMin=10 ErrMin= 2.38D-07 - ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-11 BMatP= 4.78D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.200D-02-0.614D-03-0.119D-01 0.220D-02 0.310D-01 0.234D-01 - Coeff-Com: -0.872D-01-0.147D+00 0.303D+00 0.885D+00 - Coeff: 0.200D-02-0.614D-03-0.119D-01 0.220D-02 0.310D-01 0.234D-01 - Coeff: -0.872D-01-0.147D+00 0.303D+00 0.885D+00 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=6.31D-08 MaxDP=3.40D-06 DE=-7.91D-10 OVMax= 1.98D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.695272222999 Delta-E= -0.000000000058 Rises=F Damp=F - DIIS: error= 1.01D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.695272222999 IErMin=11 ErrMin= 1.01D-07 - ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-12 BMatP= 6.28D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.112D-02 0.472D-02 0.192D-01-0.323D-01-0.328D-01 0.357D-01 - Coeff-Com: 0.514D-01-0.595D-01-0.121D+00 0.833D-01 0.105D+01 - Coeff: -0.112D-02 0.472D-02 0.192D-01-0.323D-01-0.328D-01 0.357D-01 - Coeff: 0.514D-01-0.595D-01-0.121D+00 0.833D-01 0.105D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=1.22D-08 MaxDP=3.83D-07 DE=-5.79D-11 OVMax= 2.23D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -230.695272223002 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 2.74D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.695272223002 IErMin=12 ErrMin= 2.74D-08 - ErrMax= 2.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-13 BMatP= 5.83D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.220D-03 0.299D-03 0.156D-02-0.106D-02-0.364D-02-0.148D-02 - Coeff-Com: 0.973D-02 0.986D-02-0.310D-01-0.710D-01 0.398D-01 0.105D+01 - Coeff: -0.220D-03 0.299D-03 0.156D-02-0.106D-02-0.364D-02-0.148D-02 - Coeff: 0.973D-02 0.986D-02-0.310D-01-0.710D-01 0.398D-01 0.105D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=3.29D-09 MaxDP=9.65D-08 DE=-3.24D-12 OVMax= 5.72D-07 - - SCF Done: E(UM062X) = -230.695272223 A.U. after 17 cycles - NFock= 17 Conv=0.33D-08 -V/T= 2.0046 - = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - = 0.000000000000E+00 - KE= 2.296449685036D+02 PE=-7.867902288079D+02 EE= 2.036010971572D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7542, after 0.7500 - Leave Link 502 at Thu May 23 12:07:34 2019, MaxMem= 671088640 cpu: 599.0 elap: 43.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:07:35 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:07:35 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:07:40 2019, MaxMem= 671088640 cpu: 103.2 elap: 5.2 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 3.55980123D-01-5.62414504D-01 5.22773282D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.006731081 0.014621909 0.005161190 - 2 8 0.013382748 -0.007689632 0.001278966 - 3 6 0.001362687 -0.000689166 0.000628994 - 4 6 -0.019085331 0.011677603 -0.027903845 - 5 1 0.001284618 -0.000370905 0.000181800 - 6 1 0.000080704 0.000190479 0.000273941 - 7 1 -0.000044727 0.000300430 0.000663896 - 8 1 -0.013930941 -0.000737628 -0.009748310 - 9 1 0.002831440 0.000379813 0.001707802 - 10 1 0.000337885 -0.007079052 -0.002772677 - 11 1 0.007049834 -0.010603853 0.030528244 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.030528244 RMS 0.009943481 - Leave Link 716 at Thu May 23 12:07:40 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - GSVD: received Info= 1 from GESDD. - Internal Forces: Max 0.026996211 RMS 0.004622705 - Search for a saddle point. - Step number 5 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 3 4 5 - ITU= 0 0 0 0 0 - Eigenvalues --- -0.00187 0.01939 0.03901 0.07402 0.09309 - Eigenvalues --- 0.14706 0.17687 0.26674 0.355001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - D14 D13 D12 D2 A15 - 1 0.51959 0.47020 0.45084 -0.44647 -0.16490 - R9 D1 A11 A13 A14 - 1 0.14945 -0.12086 -0.11998 0.10825 0.05949 - RFO step: Lambda0=7.767704732D-03 Lambda=-7.87765614D-03. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.786 - Iteration 1 RMS(Cart)= 0.03117467 RMS(Int)= 0.04087563 - Iteration 2 RMS(Cart)= 0.01079248 RMS(Int)= 0.00614294 - Iteration 3 RMS(Cart)= 0.00073709 RMS(Int)= 0.00610920 - Iteration 4 RMS(Cart)= 0.00000950 RMS(Int)= 0.00610919 - Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00610919 - Iteration 1 RMS(Cart)= 0.00201563 RMS(Int)= 0.00126286 - Iteration 2 RMS(Cart)= 0.00064910 RMS(Int)= 0.00137995 - Iteration 3 RMS(Cart)= 0.00034774 RMS(Int)= 0.00151369 - Iteration 4 RMS(Cart)= 0.00021541 RMS(Int)= 0.00161584 - Iteration 5 RMS(Cart)= 0.00013904 RMS(Int)= 0.00169071 - Iteration 6 RMS(Cart)= 0.00009149 RMS(Int)= 0.00174471 - Iteration 7 RMS(Cart)= 0.00006103 RMS(Int)= 0.00178338 - Iteration 8 RMS(Cart)= 0.00004120 RMS(Int)= 0.00181099 - Iteration 9 RMS(Cart)= 0.00002815 RMS(Int)= 0.00183071 - Iteration 10 RMS(Cart)= 0.00001946 RMS(Int)= 0.00184484 - Iteration 11 RMS(Cart)= 0.00001360 RMS(Int)= 0.00185500 - Iteration 12 RMS(Cart)= 0.00000962 RMS(Int)= 0.00186233 - Iteration 13 RMS(Cart)= 0.00000688 RMS(Int)= 0.00186764 - Iteration 14 RMS(Cart)= 0.00000497 RMS(Int)= 0.00187151 - Iteration 15 RMS(Cart)= 0.00000362 RMS(Int)= 0.00187435 - Iteration 16 RMS(Cart)= 0.00000266 RMS(Int)= 0.00187643 - Iteration 17 RMS(Cart)= 0.00000197 RMS(Int)= 0.00187797 - Iteration 18 RMS(Cart)= 0.00000147 RMS(Int)= 0.00187911 - Iteration 19 RMS(Cart)= 0.00000110 RMS(Int)= 0.00187995 - Iteration 20 RMS(Cart)= 0.00000083 RMS(Int)= 0.00188059 - ITry= 1 IFail=0 DXMaxC= 1.99D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.46420 0.00693 0.00000 0.02102 0.01079 2.47498 - R2 7.87855 0.00078 0.00000 0.00000 0.00000 7.87855 - R3 9.53626 0.00134 0.00000 0.00000 0.00000 9.53626 - R4 7.73759 -0.00171 0.00000 0.00000 0.00000 7.73759 - R5 8.75553 0.00057 0.00000 0.00000 -0.00000 8.75553 - R6 5.57225 0.00886 0.00000 0.00000 0.00000 5.57225 - R7 6.95447 0.00453 0.00000 0.00000 -0.00000 6.95447 - R8 1.83024 0.00568 0.00000 0.00000 0.00000 1.83024 - R9 3.41118 0.00844 0.00000 0.16027 0.16783 3.57901 - R10 2.87352 -0.00096 0.00000 0.00524 0.00217 2.87569 - R11 2.06224 -0.00060 0.00000 0.00000 -0.00000 2.06224 - R12 2.05787 0.00023 0.00000 0.00000 -0.00000 2.05787 - R13 2.05848 0.00015 0.00000 0.00000 0.00000 2.05849 - R14 4.12025 0.00044 0.00000 0.00000 -0.00000 4.12024 - R15 4.12258 -0.00013 0.00000 0.00000 0.00000 4.12258 - R16 8.67467 -0.00085 0.00000 0.00000 0.00000 8.67467 - R17 2.07004 0.00226 0.00000 -0.00686 0.00169 2.07173 - R18 2.05838 -0.00180 0.00000 -0.00278 -0.00644 2.05194 - R19 1.96966 0.02700 0.00000 0.05187 0.05780 2.02746 - R20 3.32586 -0.00031 0.00000 0.00000 0.00000 3.32586 - R21 3.32182 -0.00050 0.00000 0.00000 -0.00000 3.32182 - R22 4.83092 -0.00174 0.00000 0.00000 0.00000 4.83092 - R23 4.81225 0.00021 0.00000 0.00000 -0.00000 4.81225 - R24 10.08540 -0.00030 0.00000 0.00000 0.00000 10.08540 - R25 3.32589 0.00004 0.00000 0.00000 -0.00000 3.32589 - R26 4.77121 0.00097 0.00000 0.00000 0.00000 4.77121 - R27 5.83108 -0.00025 0.00000 0.00000 0.00000 5.83108 - R28 8.74114 0.00068 0.00000 0.00000 -0.00000 8.74114 - R29 5.82590 0.00152 0.00000 0.00000 -0.00000 5.82590 - R30 4.78429 0.00057 0.00000 0.00000 0.00000 4.78429 - R31 9.74998 -0.00226 0.00000 0.00000 0.00000 9.74998 - R32 3.35106 -0.00011 0.00000 0.00000 0.00000 3.35106 - R33 5.57800 0.00477 0.00000 0.00000 -0.00000 5.57799 - R34 7.08656 -0.00482 0.00000 0.00000 0.00000 7.08656 - A1 1.89892 -0.00607 0.00000 0.02743 0.02703 1.92595 - A2 1.49500 -0.01259 0.00000 -0.13160 -0.11261 1.38240 - A3 1.94766 -0.00052 0.00000 -0.00220 -0.00126 1.94641 - A4 1.94298 0.00044 0.00000 0.00031 0.00211 1.94509 - A5 1.93472 0.00039 0.00000 0.00189 -0.00087 1.93386 - A6 1.87887 -0.00001 0.00000 -0.00000 0.00000 1.87887 - A7 1.87515 -0.00011 0.00000 -0.00000 -0.00000 1.87515 - A8 1.88140 -0.00021 0.00000 -0.00000 -0.00000 1.88139 - A9 1.95275 -0.00033 0.00000 0.00044 -0.00239 1.95035 - A10 1.96117 0.00158 0.00000 -0.00190 0.00226 1.96344 - A11 2.02142 -0.00177 0.00000 0.10545 0.08882 2.11025 - A12 1.89412 -0.00041 0.00000 0.00649 0.00320 1.89732 - A13 1.65293 0.00334 0.00000 -0.07296 -0.05300 1.59994 - A14 1.95637 -0.00219 0.00000 -0.05156 -0.05171 1.90466 - A15 2.76112 0.00181 0.00000 0.13675 0.11192 2.87303 - D1 -1.64280 -0.00274 0.00000 0.04113 0.02825 -1.61455 - D2 2.06042 -0.00559 0.00000 0.33328 0.34041 2.40083 - D3 1.08736 -0.00064 0.00000 0.00251 0.00430 1.09166 - D4 -1.04858 -0.00102 0.00000 -0.00491 0.00022 -1.04836 - D5 2.95507 0.00232 0.00000 -0.02833 -0.01363 2.94144 - D6 -1.01233 -0.00058 0.00000 0.00380 0.00370 -1.00863 - D7 3.13491 -0.00096 0.00000 -0.00362 -0.00037 3.13454 - D8 0.85538 0.00239 0.00000 -0.02705 -0.01422 0.84115 - D9 -3.10647 -0.00086 0.00000 0.00233 0.00288 -3.10359 - D10 1.04078 -0.00124 0.00000 -0.00510 -0.00119 1.03958 - D11 -1.23876 0.00210 0.00000 -0.02852 -0.01505 -1.25381 - D12 2.58032 0.00100 0.00000 -0.34779 -0.35310 2.22722 - D13 -1.65936 0.00198 0.00000 -0.35415 -0.35964 -2.01900 - D14 0.29850 0.00255 0.00000 -0.39449 -0.38939 -0.09089 - Item Value Threshold Converged? - Maximum Force 0.025714 0.000450 NO - RMS Force 0.005532 0.000300 NO - Maximum Displacement 0.198725 0.001800 NO - RMS Displacement 0.039605 0.001200 NO - Predicted change in Energy= 1.273977D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:07:40 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.923781 0.498480 -0.013070 - 2 8 0 1.691758 -0.626508 0.616131 - 3 6 0 -2.229828 0.269045 0.263899 - 4 6 0 -1.018321 -0.279856 -0.475485 - 5 1 0 -3.105693 0.319941 -0.385091 - 6 1 0 -2.042820 1.271722 0.645399 - 7 1 0 -2.487179 -0.366564 1.110276 - 8 1 0 -0.722201 0.369062 -1.308023 - 9 1 0 -1.183926 -1.282722 -0.857431 - 10 1 0 2.204041 0.323565 -0.923507 - 11 1 0 -0.037810 -0.225684 -0.043342 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.309705 0.000000 - 3 C 4.169151 4.037935 0.000000 - 4 C 3.078246 2.942163 1.521752 0.000000 - 5 H 5.046373 4.991367 1.091292 2.173717 0.000000 - 6 H 4.094558 4.189416 1.088980 2.171030 1.759971 - 7 H 4.633225 4.216073 1.089304 2.163261 1.757831 - 8 H 2.948707 3.243567 2.180339 1.096313 2.556413 - 9 H 3.680146 3.297205 2.181575 1.085840 2.546531 - 10 H 0.968523 1.880308 4.590435 3.308845 5.336963 - 11 H 2.091212 1.893930 2.268060 1.072886 3.134709 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759985 0.000000 - 8 H 2.524814 3.082931 0.000000 - 9 H 3.085674 2.531736 1.773306 0.000000 - 10 H 4.625613 5.159467 2.951748 3.750046 0.000000 - 11 H 2.595506 2.711105 1.556127 1.758878 2.470275 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.31D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.842835 -0.514487 -0.299296 - 2 8 0 1.674137 0.741898 0.029893 - 3 6 0 -2.285718 0.061368 -0.371781 - 4 6 0 -1.089576 -0.122288 0.550847 - 5 1 0 -3.189506 -0.379815 0.051826 - 6 1 0 -2.115158 -0.402815 -1.341997 - 7 1 0 -2.486293 1.118859 -0.539306 - 8 1 0 -0.850130 -1.181757 0.699483 - 9 1 0 -1.238777 0.340592 1.521687 - 10 1 0 2.089729 -1.036200 0.478454 - 11 1 0 -0.093879 0.087371 0.210679 - --------------------------------------------------------------------- - Rotational constants (GHZ): 17.2467135 2.3547893 2.2931101 - Leave Link 202 at Thu May 23 12:07:40 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.6617494436 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:07:40 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.04D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:07:40 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:07:40 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23881.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.997191 -0.074558 0.000569 0.007086 Ang= -8.59 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.640551888349 - Leave Link 401 at Thu May 23 12:07:41 2019, MaxMem= 671088640 cpu: 11.3 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.685691591567 - DIIS: error= 3.83D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.685691591567 IErMin= 1 ErrMin= 3.83D-03 - ErrMax= 3.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-02 BMatP= 2.00D-02 - IDIUse=3 WtCom= 9.62D-01 WtEn= 3.83D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.983 Goal= None Shift= 0.000 - Gap= 0.981 Goal= None Shift= 0.000 - GapD= 0.981 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.30D-04 MaxDP=1.10D-02 OVMax= 3.99D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.693590110142 Delta-E= -0.007898518575 Rises=F Damp=F - DIIS: error= 1.19D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.693590110142 IErMin= 2 ErrMin= 1.19D-03 - ErrMax= 1.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 2.00D-02 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 - Coeff-Com: -0.158D+00 0.116D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.156D+00 0.116D+01 - Gap= 0.413 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.06D-04 MaxDP=3.68D-03 DE=-7.90D-03 OVMax= 1.67D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.694268066720 Delta-E= -0.000677956578 Rises=F Damp=F - DIIS: error= 5.80D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.694268066720 IErMin= 3 ErrMin= 5.80D-04 - ErrMax= 5.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 1.04D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03 - Coeff-Com: -0.606D-01 0.265D+00 0.796D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.603D-01 0.263D+00 0.797D+00 - Gap= 0.413 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.09D-05 MaxDP=9.11D-04 DE=-6.78D-04 OVMax= 4.84D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.694326153100 Delta-E= -0.000058086380 Rises=F Damp=F - DIIS: error= 3.53D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.694326153100 IErMin= 4 ErrMin= 3.53D-04 - ErrMax= 3.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.99D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.53D-03 - Coeff-Com: 0.499D-02-0.127D+00 0.428D+00 0.695D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.497D-02-0.127D+00 0.426D+00 0.696D+00 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.86D-05 MaxDP=5.36D-04 DE=-5.81D-05 OVMax= 3.47D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.694355862176 Delta-E= -0.000029709076 Rises=F Damp=F - DIIS: error= 1.09D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.694355862176 IErMin= 5 ErrMin= 1.09D-04 - ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.08D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 - Coeff-Com: 0.109D-01-0.987D-01 0.847D-01 0.330D+00 0.673D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.109D-01-0.986D-01 0.846D-01 0.330D+00 0.674D+00 - Gap= 0.413 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=9.21D-06 MaxDP=3.13D-04 DE=-2.97D-05 OVMax= 1.93D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.694357322245 Delta-E= -0.000001460069 Rises=F Damp=F - DIIS: error= 7.66D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.694357322245 IErMin= 1 ErrMin= 7.66D-05 - ErrMax= 7.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-06 BMatP= 3.34D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.413 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=9.21D-06 MaxDP=3.13D-04 DE=-1.46D-06 OVMax= 2.06D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.694360765954 Delta-E= -0.000003443709 Rises=F Damp=F - DIIS: error= 6.72D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.694360765954 IErMin= 2 ErrMin= 6.72D-05 - ErrMax= 6.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 3.34D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.373D+00 0.627D+00 - Coeff: 0.373D+00 0.627D+00 - Gap= 0.413 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.78D-06 MaxDP=1.85D-04 DE=-3.44D-06 OVMax= 1.14D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.694362329756 Delta-E= -0.000001563802 Rises=F Damp=F - DIIS: error= 6.08D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.694362329756 IErMin= 3 ErrMin= 6.08D-05 - ErrMax= 6.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 2.21D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.302D+00 0.269D+00 0.103D+01 - Coeff: -0.302D+00 0.269D+00 0.103D+01 - Gap= 0.413 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=6.69D-06 MaxDP=3.73D-04 DE=-1.56D-06 OVMax= 2.25D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.694364687707 Delta-E= -0.000002357951 Rises=F Damp=F - DIIS: error= 5.10D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.694364687707 IErMin= 4 ErrMin= 5.10D-05 - ErrMax= 5.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-07 BMatP= 1.18D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.301D+00-0.135D+00 0.474D+00 0.962D+00 - Coeff: -0.301D+00-0.135D+00 0.474D+00 0.962D+00 - Gap= 0.413 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=6.68D-06 MaxDP=3.79D-04 DE=-2.36D-06 OVMax= 2.31D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.694366562204 Delta-E= -0.000001874497 Rises=F Damp=F - DIIS: error= 4.26D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.694366562204 IErMin= 5 ErrMin= 4.26D-05 - ErrMax= 4.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-07 BMatP= 6.48D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.233D+00-0.196D+00-0.777D+00-0.469D-01 0.179D+01 - Coeff: 0.233D+00-0.196D+00-0.777D+00-0.469D-01 0.179D+01 - Gap= 0.413 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.07D-05 MaxDP=6.17D-04 DE=-1.87D-06 OVMax= 3.75D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.694368728408 Delta-E= -0.000002166204 Rises=F Damp=F - DIIS: error= 2.72D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.694368728408 IErMin= 6 ErrMin= 2.72D-05 - ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 3.58D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.407D-01 0.272D+00 0.280D+00-0.756D+00-0.142D+01 0.258D+01 - Coeff: 0.407D-01 0.272D+00 0.280D+00-0.756D+00-0.142D+01 0.258D+01 - Gap= 0.413 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.34D-05 MaxDP=7.75D-04 DE=-2.17D-06 OVMax= 4.72D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.694370072860 Delta-E= -0.000001344452 Rises=F Damp=F - DIIS: error= 7.21D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.694370072860 IErMin= 7 ErrMin= 7.21D-06 - ErrMax= 7.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-08 BMatP= 1.52D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.402D-01 0.182D+00 0.338D+00-0.354D+00-0.113D+01 0.121D+01 - Coeff-Com: 0.792D+00 - Coeff: -0.402D-01 0.182D+00 0.338D+00-0.354D+00-0.113D+01 0.121D+01 - Coeff: 0.792D+00 - Gap= 0.413 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.85D-06 MaxDP=2.21D-04 DE=-1.34D-06 OVMax= 1.35D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.694370163285 Delta-E= -0.000000090425 Rises=F Damp=F - DIIS: error= 1.08D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.694370163285 IErMin= 8 ErrMin= 1.08D-06 - ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-10 BMatP= 3.03D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.782D-02 0.294D-03 0.247D-01 0.140D-01-0.299D-01-0.696D-01 - Coeff-Com: 0.120D+00 0.948D+00 - Coeff: -0.782D-02 0.294D-03 0.247D-01 0.140D-01-0.299D-01-0.696D-01 - Coeff: 0.120D+00 0.948D+00 - Gap= 0.413 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=4.70D-07 MaxDP=2.69D-05 DE=-9.04D-08 OVMax= 1.63D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.694370164780 Delta-E= -0.000000001495 Rises=F Damp=F - DIIS: error= 3.86D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.694370164780 IErMin= 9 ErrMin= 3.86D-07 - ErrMax= 3.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-11 BMatP= 9.81D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.354D-02-0.184D-01-0.307D-01 0.340D-01 0.107D+00-0.119D+00 - Coeff-Com: -0.600D-01 0.742D-01 0.101D+01 - Coeff: 0.354D-02-0.184D-01-0.307D-01 0.340D-01 0.107D+00-0.119D+00 - Coeff: -0.600D-01 0.742D-01 0.101D+01 - Gap= 0.413 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=3.72D-08 MaxDP=1.19D-06 DE=-1.50D-09 OVMax= 6.82D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.694370164824 Delta-E= -0.000000000044 Rises=F Damp=F - DIIS: error= 1.12D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.694370164824 IErMin=10 ErrMin= 1.12D-07 - ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 7.98D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.103D-02-0.281D-02-0.544D-02 0.369D-02 0.174D-01-0.130D-01 - Coeff-Com: -0.166D-01-0.628D-01 0.110D+00 0.968D+00 - Coeff: 0.103D-02-0.281D-02-0.544D-02 0.369D-02 0.174D-01-0.130D-01 - Coeff: -0.166D-01-0.628D-01 0.110D+00 0.968D+00 - Gap= 0.413 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.32D-08 MaxDP=3.99D-07 DE=-4.43D-11 OVMax= 1.84D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.694370164835 Delta-E= -0.000000000011 Rises=F Damp=F - DIIS: error= 5.00D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.694370164835 IErMin=11 ErrMin= 5.00D-08 - ErrMax= 5.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 1.03D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.270D-03 0.238D-02 0.436D-02-0.563D-02-0.142D-01 0.176D-01 - Coeff-Com: 0.683D-02-0.309D-01-0.162D+00 0.326D+00 0.856D+00 - Coeff: -0.270D-03 0.238D-02 0.436D-02-0.563D-02-0.142D-01 0.176D-01 - Coeff: 0.683D-02-0.309D-01-0.162D+00 0.326D+00 0.856D+00 - Gap= 0.413 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=6.05D-09 MaxDP=2.13D-07 DE=-1.05D-11 OVMax= 7.17D-07 - - SCF Done: E(UM062X) = -230.694370165 A.U. after 16 cycles - NFock= 16 Conv=0.61D-08 -V/T= 2.0049 - = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - = 0.000000000000E+00 - KE= 2.295660021865D+02 PE=-7.843357163785D+02 EE= 2.024135945836D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7541, after 0.7500 - Leave Link 502 at Thu May 23 12:08:20 2019, MaxMem= 671088640 cpu: 533.3 elap: 38.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:08:20 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:08:20 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:08:25 2019, MaxMem= 671088640 cpu: 95.3 elap: 4.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 3.27324585D-01-6.61460294D-01 4.36917210D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.005216312 0.013320995 0.010796756 - 2 8 0.011618099 -0.001040386 -0.005718623 - 3 6 0.006182882 -0.001090739 0.004281825 - 4 6 0.005060562 0.011888484 -0.022524628 - 5 1 0.002235610 -0.000777727 -0.000505826 - 6 1 -0.000000590 0.000144686 0.000335549 - 7 1 -0.000295508 0.000515055 0.000782861 - 8 1 -0.016830589 -0.000815614 -0.011360201 - 9 1 0.000067086 -0.001157776 -0.001016432 - 10 1 0.000864863 -0.010807952 -0.002218388 - 11 1 -0.014118728 -0.010179027 0.027147109 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.027147109 RMS 0.009222455 - Leave Link 716 at Thu May 23 12:08:25 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.010899034 RMS 0.003260099 - Search for a saddle point. - Step number 6 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 4 5 6 - ITU= 0 0 0 0 0 0 - Eigenvalues --- -0.00403 0.01708 0.02681 0.07342 0.09149 - Eigenvalues --- 0.14672 0.17499 0.26418 0.354631000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - D14 D12 D13 D2 A15 - 1 0.48943 0.47603 0.47258 -0.44595 -0.21208 - A14 A11 D1 R9 A2 - 1 0.12642 -0.11423 -0.10785 0.07207 -0.05864 - RFO step: Lambda0=3.022762772D-03 Lambda=-3.73351789D-03. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.693 - Iteration 1 RMS(Cart)= 0.01796823 RMS(Int)= 0.03167757 - Iteration 2 RMS(Cart)= 0.01333201 RMS(Int)= 0.00991396 - Iteration 3 RMS(Cart)= 0.00769044 RMS(Int)= 0.00460429 - Iteration 4 RMS(Cart)= 0.00026809 RMS(Int)= 0.00453503 - Iteration 5 RMS(Cart)= 0.00001301 RMS(Int)= 0.00453501 - Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.00453501 - Iteration 1 RMS(Cart)= 0.00146415 RMS(Int)= 0.00080022 - Iteration 2 RMS(Cart)= 0.00038867 RMS(Int)= 0.00087057 - Iteration 3 RMS(Cart)= 0.00017747 RMS(Int)= 0.00094678 - Iteration 4 RMS(Cart)= 0.00010325 RMS(Int)= 0.00100505 - Iteration 5 RMS(Cart)= 0.00006613 RMS(Int)= 0.00104874 - Iteration 6 RMS(Cart)= 0.00004436 RMS(Int)= 0.00108123 - Iteration 7 RMS(Cart)= 0.00003062 RMS(Int)= 0.00110530 - Iteration 8 RMS(Cart)= 0.00002158 RMS(Int)= 0.00112312 - Iteration 9 RMS(Cart)= 0.00001544 RMS(Int)= 0.00113632 - Iteration 10 RMS(Cart)= 0.00001120 RMS(Int)= 0.00114614 - Iteration 11 RMS(Cart)= 0.00000820 RMS(Int)= 0.00115346 - Iteration 12 RMS(Cart)= 0.00000606 RMS(Int)= 0.00115893 - Iteration 13 RMS(Cart)= 0.00000450 RMS(Int)= 0.00116303 - Iteration 14 RMS(Cart)= 0.00000337 RMS(Int)= 0.00116612 - Iteration 15 RMS(Cart)= 0.00000253 RMS(Int)= 0.00116844 - Iteration 16 RMS(Cart)= 0.00000191 RMS(Int)= 0.00117020 - Iteration 17 RMS(Cart)= 0.00000145 RMS(Int)= 0.00117154 - Iteration 18 RMS(Cart)= 0.00000110 RMS(Int)= 0.00117255 - Iteration 19 RMS(Cart)= 0.00000084 RMS(Int)= 0.00117332 - ITry= 1 IFail=0 DXMaxC= 1.88D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47498 0.00130 0.00000 -0.02525 -0.03100 2.44398 - R2 7.87855 -0.00170 0.00000 0.00000 0.00000 7.87855 - R3 9.53626 -0.00047 0.00000 0.00000 0.00000 9.53626 - R4 7.73759 -0.00451 0.00000 0.00000 0.00000 7.73759 - R5 8.75553 -0.00009 0.00000 0.00000 -0.00000 8.75553 - R6 5.57225 0.00832 0.00000 0.00000 0.00000 5.57225 - R7 6.95447 0.00702 0.00000 0.00000 -0.00000 6.95447 - R8 1.83024 0.00526 0.00000 0.00000 0.00000 1.83024 - R9 3.57901 0.00767 0.00000 0.18034 0.18380 3.76281 - R10 2.87569 -0.00032 0.00000 0.00468 0.00113 2.87682 - R11 2.06224 0.00038 0.00000 0.00000 -0.00000 2.06224 - R12 2.05787 -0.00035 0.00000 0.00000 -0.00000 2.05787 - R13 2.05849 0.00016 0.00000 0.00000 0.00000 2.05849 - R14 4.12024 0.00073 0.00000 0.00000 -0.00000 4.12024 - R15 4.12258 -0.00005 0.00000 0.00000 0.00000 4.12258 - R16 8.67467 -0.00131 0.00000 0.00000 -0.00000 8.67467 - R17 2.07173 0.00150 0.00000 0.01272 0.01859 2.09033 - R18 2.05194 -0.00030 0.00000 -0.02357 -0.02556 2.02638 - R19 2.02746 0.00518 0.00000 -0.00061 0.00253 2.02999 - R20 3.32586 -0.00030 0.00000 0.00000 0.00000 3.32586 - R21 3.32182 -0.00044 0.00000 0.00000 -0.00000 3.32182 - R22 4.83092 -0.00189 0.00000 0.00000 0.00000 4.83092 - R23 4.81225 -0.00082 0.00000 0.00000 -0.00000 4.81225 - R24 10.08540 0.00071 0.00000 0.00000 0.00000 10.08540 - R25 3.32589 -0.00016 0.00000 0.00000 -0.00000 3.32589 - R26 4.77121 0.00154 0.00000 0.00000 0.00000 4.77121 - R27 5.83108 0.00006 0.00000 0.00000 0.00000 5.83108 - R28 8.74114 0.00277 0.00000 0.00000 -0.00000 8.74114 - R29 5.82590 0.00251 0.00000 0.00000 -0.00000 5.82590 - R30 4.78429 0.00148 0.00000 0.00000 0.00000 4.78429 - R31 9.74998 -0.00371 0.00000 0.00000 -0.00000 9.74998 - R32 3.35106 0.00027 0.00000 0.00000 0.00000 3.35106 - R33 5.57799 0.00774 0.00000 0.00000 -0.00000 5.57799 - R34 7.08656 -0.00658 0.00000 0.00000 0.00000 7.08656 - A1 1.92595 -0.01090 0.00000 0.02507 0.02000 1.94595 - A2 1.38240 -0.00220 0.00000 -0.04513 -0.03386 1.34853 - A3 1.94641 -0.00099 0.00000 -0.00307 -0.00275 1.94365 - A4 1.94509 0.00058 0.00000 0.00819 0.00947 1.95456 - A5 1.93386 0.00136 0.00000 -0.00517 -0.00680 1.92705 - A6 1.87887 -0.00027 0.00000 -0.00000 0.00000 1.87887 - A7 1.87515 -0.00072 0.00000 0.00000 -0.00000 1.87515 - A8 1.88139 -0.00001 0.00000 -0.00000 -0.00000 1.88139 - A9 1.95035 -0.00009 0.00000 -0.01029 -0.01119 1.93916 - A10 1.96344 0.00035 0.00000 0.01048 0.01418 1.97761 - A11 2.11025 -0.00394 0.00000 0.08192 0.06282 2.17307 - A12 1.89732 -0.00059 0.00000 0.00728 0.00457 1.90190 - A13 1.59994 0.00447 0.00000 0.00702 0.02013 1.62007 - A14 1.90466 0.00062 0.00000 -0.10061 -0.09299 1.81167 - A15 2.87303 0.00542 0.00000 0.18526 0.17071 3.04374 - D1 -1.61455 0.00092 0.00000 0.03376 0.01949 -1.59506 - D2 2.40083 -0.00667 0.00000 0.18617 0.18959 2.59042 - D3 1.09166 -0.00130 0.00000 0.01490 0.01627 1.10792 - D4 -1.04836 -0.00072 0.00000 0.00531 0.00823 -1.04013 - D5 2.94144 0.00214 0.00000 0.06451 0.07298 3.01442 - D6 -1.00863 -0.00068 0.00000 0.01138 0.01164 -0.99699 - D7 3.13454 -0.00009 0.00000 0.00179 0.00360 3.13814 - D8 0.84115 0.00276 0.00000 0.06099 0.06835 0.90950 - D9 -3.10359 -0.00197 0.00000 0.00941 0.00995 -3.09363 - D10 1.03958 -0.00138 0.00000 -0.00018 0.00191 1.04150 - D11 -1.25381 0.00148 0.00000 0.05902 0.06667 -1.18714 - D12 2.22722 -0.00068 0.00000 -0.22562 -0.22995 1.99727 - D13 -2.01900 0.00095 0.00000 -0.20594 -0.20522 -2.22422 - D14 -0.09089 0.00212 0.00000 -0.21163 -0.20788 -0.29877 - Item Value Threshold Converged? - Maximum Force 0.006733 0.000450 NO - RMS Force 0.002067 0.000300 NO - Maximum Displacement 0.188354 0.001800 NO - RMS Displacement 0.038082 0.001200 NO - Predicted change in Energy=-4.740028D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:08:25 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.914515 0.499886 -0.012390 - 2 8 0 1.790273 -0.598256 0.659379 - 3 6 0 -2.239631 0.279286 0.263690 - 4 6 0 -1.035045 -0.282785 -0.478331 - 5 1 0 -3.115397 0.335481 -0.384996 - 6 1 0 -2.050150 1.279636 0.650049 - 7 1 0 -2.498503 -0.359797 1.106982 - 8 1 0 -0.731832 0.383247 -1.307810 - 9 1 0 -1.197584 -1.269571 -0.865226 - 10 1 0 2.194306 0.328712 -0.923682 - 11 1 0 -0.039150 -0.325357 -0.077907 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.293300 0.000000 - 3 C 4.169151 4.143282 0.000000 - 4 C 3.087002 3.062080 1.522349 0.000000 - 5 H 5.046373 5.101783 1.091291 2.172286 0.000000 - 6 H 4.094558 4.274976 1.088980 2.178265 1.759971 - 7 H 4.633225 4.318659 1.089304 2.158902 1.757831 - 8 H 2.948707 3.345773 2.180339 1.106152 2.556413 - 9 H 3.680145 3.420874 2.181576 1.072312 2.546531 - 10 H 0.968523 1.878455 4.590435 3.316772 5.336963 - 11 H 2.121822 1.991195 2.307466 1.074225 3.161377 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759985 0.000000 - 8 H 2.524814 3.082931 0.000000 - 9 H 3.085674 2.531736 1.773306 0.000000 - 10 H 4.625613 5.159467 2.951748 3.750046 0.000000 - 11 H 2.673956 2.730122 1.579427 1.689195 2.476180 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.60D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.816744 -0.494335 -0.337993 - 2 8 0 1.765266 0.727471 0.082917 - 3 6 0 -2.307445 0.115460 -0.370123 - 4 6 0 -1.124505 -0.174604 0.543147 - 5 1 0 -3.217149 -0.365952 -0.007357 - 6 1 0 -2.132515 -0.232809 -1.386974 - 7 1 0 -2.500101 1.186709 -0.413630 - 8 1 0 -0.887799 -1.255040 0.557355 - 9 1 0 -1.273037 0.162983 1.550037 - 10 1 0 2.054497 -1.105498 0.374741 - 11 1 0 -0.108274 0.099382 0.328292 - --------------------------------------------------------------------- - Rotational constants (GHZ): 17.1458106 2.2895977 2.2337201 - Leave Link 202 at Thu May 23 12:08:25 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 121.1569486160 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:08:25 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.09D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:08:25 2019, MaxMem= 671088640 cpu: 6.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:08:25 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23881.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.998758 -0.049491 0.000192 0.005744 Ang= -5.71 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.639777979524 - Leave Link 401 at Thu May 23 12:08:26 2019, MaxMem= 671088640 cpu: 12.3 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.688135862005 - DIIS: error= 3.30D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.688135862005 IErMin= 1 ErrMin= 3.30D-03 - ErrMax= 3.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-02 BMatP= 1.52D-02 - IDIUse=3 WtCom= 9.67D-01 WtEn= 3.30D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.989 Goal= None Shift= 0.000 - Gap= 0.981 Goal= None Shift= 0.000 - GapD= 0.981 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.83D-04 MaxDP=8.81D-03 OVMax= 3.27D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.693924068582 Delta-E= -0.005788206577 Rises=F Damp=F - DIIS: error= 9.60D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.693924068582 IErMin= 2 ErrMin= 9.60D-04 - ErrMax= 9.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-04 BMatP= 1.52D-02 - IDIUse=3 WtCom= 9.90D-01 WtEn= 9.60D-03 - Coeff-Com: -0.151D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.150D+00 0.115D+01 - Gap= 0.414 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=8.73D-05 MaxDP=2.92D-03 DE=-5.79D-03 OVMax= 1.34D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.694378116023 Delta-E= -0.000454047441 Rises=F Damp=F - DIIS: error= 5.42D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.694378116023 IErMin= 3 ErrMin= 5.42D-04 - ErrMax= 5.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-04 BMatP= 7.66D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.42D-03 - Coeff-Com: -0.747D-01 0.405D+00 0.670D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.743D-01 0.402D+00 0.672D+00 - Gap= 0.415 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.82D-05 MaxDP=1.15D-03 DE=-4.54D-04 OVMax= 4.09D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.694428921098 Delta-E= -0.000050805075 Rises=F Damp=F - DIIS: error= 3.82D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.694428921098 IErMin= 4 ErrMin= 3.82D-04 - ErrMax= 3.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 2.41D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03 - Coeff-Com: 0.800D-02-0.155D+00 0.414D+00 0.733D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.797D-02-0.155D+00 0.412D+00 0.734D+00 - Gap= 0.415 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.81D-05 MaxDP=5.14D-04 DE=-5.08D-05 OVMax= 3.29D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.694460564892 Delta-E= -0.000031643794 Rises=F Damp=F - DIIS: error= 8.68D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.694460564892 IErMin= 5 ErrMin= 8.68D-05 - ErrMax= 8.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-06 BMatP= 1.19D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.986D-02-0.776D-01 0.418D-01 0.128D+00 0.898D+00 - Coeff: 0.986D-02-0.776D-01 0.418D-01 0.128D+00 0.898D+00 - Gap= 0.414 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=8.81D-06 MaxDP=3.19D-04 DE=-3.16D-05 OVMax= 2.12D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.694485386589 Delta-E= -0.000024821696 Rises=F Damp=F - DIIS: error= 7.30D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.694485386589 IErMin= 1 ErrMin= 7.30D-05 - ErrMax= 7.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 2.73D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.415 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=8.81D-06 MaxDP=3.19D-04 DE=-2.48D-05 OVMax= 1.84D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.694488043841 Delta-E= -0.000002657252 Rises=F Damp=F - DIIS: error= 5.47D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.694488043841 IErMin= 2 ErrMin= 5.47D-05 - ErrMax= 5.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 2.73D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.373D+00 0.627D+00 - Coeff: 0.373D+00 0.627D+00 - Gap= 0.414 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.33D-06 MaxDP=1.52D-04 DE=-2.66D-06 OVMax= 1.02D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.694489313345 Delta-E= -0.000001269504 Rises=F Damp=F - DIIS: error= 5.64D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.694489313345 IErMin= 2 ErrMin= 5.47D-05 - ErrMax= 5.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-07 BMatP= 1.73D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.299D+00 0.209D+00 0.109D+01 - Coeff: -0.299D+00 0.209D+00 0.109D+01 - Gap= 0.414 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=6.16D-06 MaxDP=3.18D-04 DE=-1.27D-06 OVMax= 2.06D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.694491223934 Delta-E= -0.000001910588 Rises=F Damp=F - DIIS: error= 4.41D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.694491223934 IErMin= 4 ErrMin= 4.41D-05 - ErrMax= 4.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-07 BMatP= 9.14D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.341D+00-0.153D+00 0.576D+00 0.918D+00 - Coeff: -0.341D+00-0.153D+00 0.576D+00 0.918D+00 - Gap= 0.414 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=6.12D-06 MaxDP=3.23D-04 DE=-1.91D-06 OVMax= 2.10D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.694492745698 Delta-E= -0.000001521764 Rises=F Damp=F - DIIS: error= 3.65D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.694492745698 IErMin= 5 ErrMin= 3.65D-05 - ErrMax= 3.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 5.23D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.243D+00-0.164D+00-0.923D+00-0.990D-02 0.185D+01 - Coeff: 0.243D+00-0.164D+00-0.923D+00-0.990D-02 0.185D+01 - Gap= 0.414 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.05D-05 MaxDP=5.67D-04 DE=-1.52D-06 OVMax= 3.66D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.694494563257 Delta-E= -0.000001817559 Rises=F Damp=F - DIIS: error= 2.18D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.694494563257 IErMin= 6 ErrMin= 2.18D-05 - ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 2.86D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.492D-01 0.171D+00 0.385D+00-0.713D+00-0.114D+01 0.225D+01 - Coeff: 0.492D-01 0.171D+00 0.385D+00-0.713D+00-0.114D+01 0.225D+01 - Gap= 0.414 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=9.86D-06 MaxDP=5.37D-04 DE=-1.82D-06 OVMax= 3.44D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.694495425238 Delta-E= -0.000000861981 Rises=F Damp=F - DIIS: error= 7.13D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.694495425238 IErMin= 7 ErrMin= 7.13D-06 - ErrMax= 7.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 1.14D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.596D-01 0.134D+00 0.560D+00-0.419D+00-0.120D+01 0.112D+01 - Coeff-Com: 0.858D+00 - Coeff: -0.596D-01 0.134D+00 0.560D+00-0.419D+00-0.120D+01 0.112D+01 - Coeff: 0.858D+00 - Gap= 0.414 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=4.05D-06 MaxDP=2.22D-04 DE=-8.62D-07 OVMax= 1.41D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.694495530776 Delta-E= -0.000000105537 Rises=F Damp=F - DIIS: error= 2.10D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.694495530776 IErMin= 8 ErrMin= 2.10D-06 - ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 3.30D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.413D-03-0.363D-01-0.546D-01 0.572D-01 0.234D+00-0.309D+00 - Coeff-Com: -0.696D-01 0.118D+01 - Coeff: 0.413D-03-0.363D-01-0.546D-01 0.572D-01 0.234D+00-0.309D+00 - Coeff: -0.696D-01 0.118D+01 - Gap= 0.414 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=5.59D-07 MaxDP=3.10D-05 DE=-1.06D-07 OVMax= 1.88D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.694495534245 Delta-E= -0.000000003470 Rises=F Damp=F - DIIS: error= 9.19D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.694495534245 IErMin= 9 ErrMin= 9.19D-07 - ErrMax= 9.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-10 BMatP= 2.43D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.106D-01-0.291D-01-0.940D-01 0.642D-01 0.240D+00-0.220D+00 - Coeff-Com: -0.166D+00 0.289D-01 0.117D+01 - Coeff: 0.106D-01-0.291D-01-0.940D-01 0.642D-01 0.240D+00-0.220D+00 - Coeff: -0.166D+00 0.289D-01 0.117D+01 - Gap= 0.414 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.44D-07 MaxDP=7.19D-06 DE=-3.47D-09 OVMax= 3.88D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.694495534776 Delta-E= -0.000000000530 Rises=F Damp=F - DIIS: error= 3.40D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.694495534776 IErMin=10 ErrMin= 3.40D-07 - ErrMax= 3.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-11 BMatP= 4.92D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.151D-04 0.630D-02 0.161D-01-0.194D-01-0.443D-01 0.654D-01 - Coeff-Com: 0.105D-01-0.259D+00 0.561D-01 0.117D+01 - Coeff: -0.151D-04 0.630D-02 0.161D-01-0.194D-01-0.443D-01 0.654D-01 - Coeff: 0.105D-01-0.259D+00 0.561D-01 0.117D+01 - Gap= 0.414 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=5.37D-08 MaxDP=2.58D-06 DE=-5.30D-10 OVMax= 1.09D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.694495534850 Delta-E= -0.000000000075 Rises=F Damp=F - DIIS: error= 8.53D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.694495534850 IErMin=11 ErrMin= 8.53D-08 - ErrMax= 8.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-12 BMatP= 8.00D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.123D-02 0.519D-02 0.168D-01-0.151D-01-0.415D-01 0.479D-01 - Coeff-Com: 0.214D-01-0.928D-01-0.101D+00 0.374D+00 0.787D+00 - Coeff: -0.123D-02 0.519D-02 0.168D-01-0.151D-01-0.415D-01 0.479D-01 - Coeff: 0.214D-01-0.928D-01-0.101D+00 0.374D+00 0.787D+00 - Gap= 0.414 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.05D-08 MaxDP=4.21D-07 DE=-7.49D-11 OVMax= 1.87D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -230.694495534856 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 2.34D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.694495534856 IErMin=12 ErrMin= 2.34D-08 - ErrMax= 2.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-13 BMatP= 9.28D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.168D-03-0.114D-03 0.560D-03-0.122D-03-0.167D-03-0.118D-02 - Coeff-Com: 0.169D-02 0.201D-01-0.248D-01-0.105D+00 0.150D+00 0.959D+00 - Coeff: -0.168D-03-0.114D-03 0.560D-03-0.122D-03-0.167D-03-0.118D-02 - Coeff: 0.169D-02 0.201D-01-0.248D-01-0.105D+00 0.150D+00 0.959D+00 - Gap= 0.414 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.58D-09 MaxDP=1.28D-07 DE=-5.74D-12 OVMax= 5.81D-07 - - SCF Done: E(UM062X) = -230.694495535 A.U. after 17 cycles - NFock= 17 Conv=0.36D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 - = 0.000000000000E+00 - KE= 2.295880358970D+02 PE=-7.833163714194D+02 EE= 2.018768913715D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7541, after 0.7500 - Leave Link 502 at Thu May 23 12:09:09 2019, MaxMem= 671088640 cpu: 586.7 elap: 42.7 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:09:09 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:09:09 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:09:14 2019, MaxMem= 671088640 cpu: 105.1 elap: 5.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 2.89457976D-01-7.24983742D-01 3.68379447D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.004499703 0.027055509 0.005522232 - 2 8 0.007466598 -0.012423078 -0.000713522 - 3 6 0.008262306 -0.003462137 0.007181575 - 4 6 0.011939161 0.018007605 -0.026695369 - 5 1 0.002848590 -0.000934548 -0.000873673 - 6 1 0.000638025 -0.000100754 0.000058791 - 7 1 -0.001018756 0.000885695 0.001076309 - 8 1 -0.016545795 -0.004841932 -0.005823256 - 9 1 -0.007745305 -0.008885013 -0.007720089 - 10 1 0.001927234 -0.012259652 -0.002750088 - 11 1 -0.012271759 -0.003041695 0.030737092 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.030737092 RMS 0.011164906 - Leave Link 716 at Thu May 23 12:09:15 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.013063602 RMS 0.004193160 - Search for a saddle point. - Step number 7 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 6 7 - ITU= 0 0 0 0 0 0 0 - Eigenvalues --- -0.00479 0.01356 0.02637 0.07286 0.09069 - Eigenvalues --- 0.14941 0.17440 0.26272 0.355831000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - D12 D2 D14 D13 R9 - 1 0.51611 -0.48732 0.47547 0.47532 -0.13410 - A15 A14 D11 D8 A11 - 1 -0.08310 0.05803 -0.05446 -0.05348 -0.05181 - RFO step: Lambda0=2.800297355D-06 Lambda=-3.49903728D-03. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.843 - Iteration 1 RMS(Cart)= 0.03131152 RMS(Int)= 0.00740778 - Iteration 2 RMS(Cart)= 0.00642603 RMS(Int)= 0.00066561 - Iteration 3 RMS(Cart)= 0.00005225 RMS(Int)= 0.00066177 - Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00066177 - Iteration 1 RMS(Cart)= 0.00030875 RMS(Int)= 0.00021837 - Iteration 2 RMS(Cart)= 0.00017380 RMS(Int)= 0.00024162 - Iteration 3 RMS(Cart)= 0.00010573 RMS(Int)= 0.00027278 - Iteration 4 RMS(Cart)= 0.00006473 RMS(Int)= 0.00029640 - Iteration 5 RMS(Cart)= 0.00003980 RMS(Int)= 0.00031254 - Iteration 6 RMS(Cart)= 0.00002459 RMS(Int)= 0.00032322 - Iteration 7 RMS(Cart)= 0.00001528 RMS(Int)= 0.00033020 - Iteration 8 RMS(Cart)= 0.00000955 RMS(Int)= 0.00033475 - Iteration 9 RMS(Cart)= 0.00000601 RMS(Int)= 0.00033772 - Iteration 10 RMS(Cart)= 0.00000382 RMS(Int)= 0.00033966 - Iteration 11 RMS(Cart)= 0.00000244 RMS(Int)= 0.00034093 - Iteration 12 RMS(Cart)= 0.00000158 RMS(Int)= 0.00034177 - Iteration 13 RMS(Cart)= 0.00000103 RMS(Int)= 0.00034233 - Iteration 14 RMS(Cart)= 0.00000068 RMS(Int)= 0.00034270 - ITry= 1 IFail=0 DXMaxC= 2.54D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.44398 0.01254 0.00000 0.04914 0.05034 2.49432 - R2 7.87855 -0.00281 0.00000 0.00000 -0.00000 7.87855 - R3 9.53626 -0.00148 0.00000 0.00000 0.00000 9.53626 - R4 7.73759 -0.00665 0.00000 0.00000 0.00001 7.73760 - R5 8.75553 0.00046 0.00000 0.00000 -0.00000 8.75552 - R6 5.57225 0.00539 0.00000 0.00000 -0.00000 5.57225 - R7 6.95447 0.01230 0.00000 0.00000 0.00000 6.95447 - R8 1.83024 0.00559 0.00000 0.00000 0.00000 1.83024 - R9 3.76281 0.00461 0.00000 0.25826 0.25934 4.02215 - R10 2.87682 -0.00060 0.00000 0.01501 0.01582 2.89264 - R11 2.06224 0.00082 0.00000 0.00000 0.00001 2.06225 - R12 2.05787 -0.00122 0.00000 0.00000 0.00000 2.05787 - R13 2.05849 0.00061 0.00000 0.00000 -0.00001 2.05848 - R14 4.12024 0.00005 0.00000 0.00000 0.00001 4.12025 - R15 4.12258 0.00091 0.00000 0.00000 0.00000 4.12258 - R16 8.67467 -0.00145 0.00000 0.00000 -0.00000 8.67466 - R17 2.09033 -0.00340 0.00000 -0.02967 -0.03053 2.05980 - R18 2.02638 0.00526 0.00000 0.03586 0.03686 2.06324 - R19 2.02999 0.00479 0.00000 0.01608 0.01732 2.04731 - R20 3.32586 -0.00045 0.00000 0.00000 -0.00001 3.32585 - R21 3.32182 -0.00022 0.00000 0.00000 -0.00000 3.32182 - R22 4.83092 -0.00154 0.00000 0.00000 0.00000 4.83092 - R23 4.81225 -0.00180 0.00000 0.00000 -0.00001 4.81224 - R24 10.08540 0.00124 0.00000 0.00000 0.00000 10.08540 - R25 3.32589 -0.00030 0.00000 0.00000 0.00001 3.32590 - R26 4.77121 0.00126 0.00000 0.00000 -0.00001 4.77120 - R27 5.83108 0.00114 0.00000 0.00000 0.00000 5.83108 - R28 8.74114 0.00426 0.00000 0.00000 0.00000 8.74114 - R29 5.82590 0.00168 0.00000 0.00000 0.00000 5.82590 - R30 4.78429 0.00252 0.00000 0.00000 0.00001 4.78429 - R31 9.74998 -0.00442 0.00000 0.00000 -0.00000 9.74998 - R32 3.35106 -0.00018 0.00000 0.00000 -0.00000 3.35106 - R33 5.57799 0.00743 0.00000 0.00000 -0.00000 5.57799 - R34 7.08656 -0.00597 0.00000 0.00000 0.00000 7.08656 - A1 1.94595 -0.01306 0.00000 -0.00697 -0.00831 1.93763 - A2 1.34853 -0.00301 0.00000 -0.12731 -0.12383 1.22471 - A3 1.94365 -0.00113 0.00000 0.00759 0.00747 1.95112 - A4 1.95456 -0.00025 0.00000 -0.01582 -0.01608 1.93849 - A5 1.92705 0.00239 0.00000 0.00841 0.00872 1.93577 - A6 1.87887 -0.00011 0.00000 -0.00000 -0.00001 1.87886 - A7 1.87515 -0.00113 0.00000 0.00000 -0.00000 1.87514 - A8 1.88139 0.00016 0.00000 0.00000 0.00002 1.88141 - A9 1.93916 0.00232 0.00000 0.00682 0.00678 1.94594 - A10 1.97761 -0.00200 0.00000 -0.03151 -0.03187 1.94574 - A11 2.17307 -0.00770 0.00000 0.00980 0.01002 2.18309 - A12 1.90190 -0.00138 0.00000 -0.00386 -0.00413 1.89777 - A13 1.62007 0.00530 0.00000 0.01600 0.01496 1.63504 - A14 1.81167 0.00487 0.00000 0.01005 0.01077 1.82244 - A15 3.04374 0.00200 0.00000 -0.00596 -0.00318 3.04056 - D1 -1.59506 0.00258 0.00000 -0.05200 -0.05050 -1.64556 - D2 2.59042 -0.00843 0.00000 -0.00979 -0.01085 2.57957 - D3 1.10792 -0.00222 0.00000 -0.02961 -0.03047 1.07746 - D4 -1.04013 -0.00071 0.00000 -0.00639 -0.00702 -1.04715 - D5 3.01442 0.00208 0.00000 0.00464 0.00306 3.01748 - D6 -0.99699 -0.00112 0.00000 -0.02396 -0.02450 -1.02149 - D7 3.13814 0.00039 0.00000 -0.00074 -0.00105 3.13709 - D8 0.90950 0.00317 0.00000 0.01029 0.00903 0.91853 - D9 -3.09363 -0.00280 0.00000 -0.01919 -0.01973 -3.11336 - D10 1.04150 -0.00128 0.00000 0.00403 0.00372 1.04522 - D11 -1.18714 0.00150 0.00000 0.01506 0.01380 -1.17334 - D12 1.99727 -0.00465 0.00000 -0.00339 -0.00348 1.99379 - D13 -2.22422 -0.00065 0.00000 0.02242 0.02214 -2.20208 - D14 -0.29877 0.00010 0.00000 0.02433 0.02383 -0.27495 - Item Value Threshold Converged? - Maximum Force 0.012343 0.000450 NO - RMS Force 0.002896 0.000300 NO - Maximum Displacement 0.254045 0.001800 NO - RMS Displacement 0.036665 0.001200 NO - Predicted change in Energy=-1.931530D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:09:15 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.897520 0.490478 -0.015644 - 2 8 0 1.924708 -0.617243 0.701612 - 3 6 0 -2.257190 0.279917 0.259751 - 4 6 0 -1.035454 -0.265246 -0.484061 - 5 1 0 -3.132787 0.340038 -0.388819 - 6 1 0 -2.065142 1.278788 0.648660 - 7 1 0 -2.517746 -0.360648 1.101393 - 8 1 0 -0.749072 0.384005 -1.311438 - 9 1 0 -1.219116 -1.268730 -0.873108 - 10 1 0 2.176901 0.320916 -0.927363 - 11 1 0 -0.030820 -0.311793 -0.081225 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.319939 0.000000 - 3 C 4.169148 4.299815 0.000000 - 4 C 3.064779 3.208159 1.530719 0.000000 - 5 H 5.046373 5.261528 1.091296 2.185005 0.000000 - 6 H 4.094561 4.417765 1.088980 2.174249 1.759967 - 7 H 4.633224 4.467781 1.089299 2.172546 1.757830 - 8 H 2.948706 3.493418 2.180342 1.089998 2.556414 - 9 H 3.680147 3.576005 2.181576 1.091819 2.546528 - 10 H 0.968523 1.896655 4.590435 3.295349 5.336964 - 11 H 2.089602 2.128432 2.328757 1.083389 3.184603 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759991 0.000000 - 8 H 2.524810 3.082932 0.000000 - 9 H 3.085675 2.531739 1.773304 0.000000 - 10 H 4.625614 5.159466 2.951747 3.750047 0.000000 - 11 H 2.683496 2.754228 1.585385 1.718969 2.447510 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 7.66D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.770587 -0.504026 -0.356334 - 2 8 0 1.892158 0.725340 0.108551 - 3 6 0 -2.345146 0.161212 -0.355588 - 4 6 0 -1.149197 -0.206276 0.526319 - 5 1 0 -3.261435 -0.327145 -0.019657 - 6 1 0 -2.174019 -0.133478 -1.389876 - 7 1 0 -2.523583 1.235693 -0.340713 - 8 1 0 -0.944507 -1.276453 0.496012 - 9 1 0 -1.311766 0.090390 1.564408 - 10 1 0 1.999657 -1.156188 0.322082 - 11 1 0 -0.120243 0.067051 0.325625 - --------------------------------------------------------------------- - Rotational constants (GHZ): 16.8945812 2.2105044 2.1514075 - Leave Link 202 at Thu May 23 12:09:15 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.6291925041 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:09:15 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.13D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:09:15 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:09:15 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23881.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999662 -0.024740 -0.001409 0.007898 Ang= -2.98 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.639474471315 - Leave Link 401 at Thu May 23 12:09:16 2019, MaxMem= 671088640 cpu: 16.1 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.685040217527 - DIIS: error= 4.46D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.685040217527 IErMin= 1 ErrMin= 4.46D-03 - ErrMax= 4.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-02 BMatP= 2.15D-02 - IDIUse=3 WtCom= 9.55D-01 WtEn= 4.46D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.993 Goal= None Shift= 0.000 - Gap= 0.980 Goal= None Shift= 0.000 - GapD= 0.980 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.33D-04 MaxDP=1.32D-02 OVMax= 4.64D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.694697933057 Delta-E= -0.009657715529 Rises=F Damp=F - DIIS: error= 1.56D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.694697933057 IErMin= 2 ErrMin= 1.56D-03 - ErrMax= 1.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-03 BMatP= 2.15D-02 - IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 - Coeff-Com: -0.185D+00 0.119D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.183D+00 0.118D+01 - Gap= 0.420 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=1.23D-04 MaxDP=4.46D-03 DE=-9.66D-03 OVMax= 1.98D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.695620725063 Delta-E= -0.000922792007 Rises=F Damp=F - DIIS: error= 5.88D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.695620725063 IErMin= 3 ErrMin= 5.88D-04 - ErrMax= 5.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-04 BMatP= 1.38D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.88D-03 - Coeff-Com: -0.780D-01 0.297D+00 0.781D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.776D-01 0.295D+00 0.782D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=3.36D-05 MaxDP=1.04D-03 DE=-9.23D-04 OVMax= 5.70D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.695709040172 Delta-E= -0.000088315108 Rises=F Damp=F - DIIS: error= 3.34D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.695709040172 IErMin= 4 ErrMin= 3.34D-04 - ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-05 BMatP= 2.53D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 - Coeff-Com: 0.121D-01-0.134D+00 0.255D+00 0.867D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.120D-01-0.133D+00 0.254D+00 0.867D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=2.23D-05 MaxDP=7.84D-04 DE=-8.83D-05 OVMax= 4.46D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.695742462879 Delta-E= -0.000033422707 Rises=F Damp=F - DIIS: error= 1.95D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.695742462879 IErMin= 5 ErrMin= 1.95D-04 - ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-05 BMatP= 6.46D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 - Coeff-Com: 0.158D-01-0.110D+00 0.411D-01 0.481D+00 0.572D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.158D-01-0.110D+00 0.411D-01 0.480D+00 0.572D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.07D-05 MaxDP=4.20D-04 DE=-3.34D-05 OVMax= 2.70D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.695754237775 Delta-E= -0.000011774896 Rises=F Damp=F - DIIS: error= 1.62D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.695754237775 IErMin= 6 ErrMin= 1.62D-04 - ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-06 BMatP= 2.58D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 - Coeff-Com: -0.484D-03 0.291D-01-0.107D+00-0.264D+00 0.106D+00 0.124D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.483D-03 0.290D-01-0.107D+00-0.263D+00 0.106D+00 0.124D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.68D-05 MaxDP=8.38D-04 DE=-1.18D-05 OVMax= 5.36D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.695766486151 Delta-E= -0.000012248376 Rises=F Damp=F - DIIS: error= 1.22D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.695766486151 IErMin= 7 ErrMin= 1.22D-04 - ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 5.33D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 - Coeff-Com: -0.269D-02 0.182D-01 0.731D-02-0.652D-01-0.146D+00-0.135D+00 - Coeff-Com: 0.132D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.269D-02 0.182D-01 0.730D-02-0.652D-01-0.146D+00-0.135D+00 - Coeff: 0.132D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.37D-05 MaxDP=7.17D-04 DE=-1.22D-05 OVMax= 4.78D-03 - - Cycle 8 Pass 0 IDiag 1: - E= -230.695774020839 Delta-E= -0.000007534688 Rises=F Damp=F - DIIS: error= 1.05D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.695774020839 IErMin= 8 ErrMin= 1.05D-04 - ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 2.08D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 - Coeff-Com: 0.290D-02-0.383D-01 0.713D-01 0.245D+00 0.318D-01-0.750D+00 - Coeff-Com: -0.757D+00 0.219D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.290D-02-0.383D-01 0.713D-01 0.244D+00 0.318D-01-0.749D+00 - Coeff: -0.756D+00 0.219D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=2.16D-05 MaxDP=1.12D-03 DE=-7.53D-06 OVMax= 7.66D-03 - - Cycle 9 Pass 0 IDiag 1: - E= -230.695782960866 Delta-E= -0.000008940027 Rises=F Damp=F - DIIS: error= 6.92D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.695782960866 IErMin= 9 ErrMin= 6.92D-05 - ErrMax= 6.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-07 BMatP= 1.37D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.208D-02-0.141D-01-0.115D-01 0.406D-01 0.126D+00 0.125D+00 - Coeff-Com: -0.985D+00-0.455D+00 0.217D+01 - Coeff: 0.208D-02-0.141D-01-0.115D-01 0.406D-01 0.126D+00 0.125D+00 - Coeff: -0.985D+00-0.455D+00 0.217D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=3.09D-05 MaxDP=1.58D-03 DE=-8.94D-06 OVMax= 1.10D-02 - - Cycle 10 Pass 0 IDiag 1: - E= -230.695789077303 Delta-E= -0.000006116437 Rises=F Damp=F - DIIS: error= 1.58D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.695789077303 IErMin=10 ErrMin= 1.58D-05 - ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-08 BMatP= 5.94D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.705D-05 0.375D-02-0.174D-01-0.360D-01 0.358D-01 0.183D+00 - Coeff-Com: -0.169D+00-0.568D+00 0.703D+00 0.866D+00 - Coeff: 0.705D-05 0.375D-02-0.174D-01-0.360D-01 0.358D-01 0.183D+00 - Coeff: -0.169D+00-0.568D+00 0.703D+00 0.866D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=6.56D-06 MaxDP=3.27D-04 DE=-6.12D-06 OVMax= 2.32D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 11 Pass 1 IDiag 1: - E= -230.695808025563 Delta-E= -0.000018948260 Rises=F Damp=F - DIIS: error= 1.27D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.695808025563 IErMin= 1 ErrMin= 1.27D-05 - ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-07 BMatP= 3.80D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=6.56D-06 MaxDP=3.27D-04 DE=-1.89D-05 OVMax= 7.97D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.695808087034 Delta-E= -0.000000061471 Rises=F Damp=F - DIIS: error= 4.51D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.695808087034 IErMin= 2 ErrMin= 4.51D-06 - ErrMax= 4.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 3.80D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.108D-01 0.101D+01 - Coeff: -0.108D-01 0.101D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=3.83D-07 MaxDP=1.63D-05 DE=-6.15D-08 OVMax= 6.49D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.695808091439 Delta-E= -0.000000004405 Rises=F Damp=F - DIIS: error= 4.62D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.695808091439 IErMin= 2 ErrMin= 4.51D-06 - ErrMax= 4.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 1.23D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.322D-01 0.568D+00 0.464D+00 - Coeff: -0.322D-01 0.568D+00 0.464D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.55D-07 MaxDP=5.87D-06 DE=-4.41D-09 OVMax= 2.94D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.695808095142 Delta-E= -0.000000003703 Rises=F Damp=F - DIIS: error= 2.68D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.695808095142 IErMin= 4 ErrMin= 2.68D-06 - ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 1.23D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.633D-02 0.115D-01 0.654D-01 0.929D+00 - Coeff: -0.633D-02 0.115D-01 0.654D-01 0.929D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.71D-07 MaxDP=9.88D-06 DE=-3.70D-09 OVMax= 5.33D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.695808097445 Delta-E= -0.000000002303 Rises=F Damp=F - DIIS: error= 2.30D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.695808097445 IErMin= 5 ErrMin= 2.30D-06 - ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 1.51D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.138D-01-0.287D+00-0.284D+00 0.507D+00 0.105D+01 - Coeff: 0.138D-01-0.287D+00-0.284D+00 0.507D+00 0.105D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=2.48D-07 MaxDP=1.19D-05 DE=-2.30D-09 OVMax= 8.15D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.695808100187 Delta-E= -0.000000002742 Rises=F Damp=F - DIIS: error= 1.86D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.695808100187 IErMin= 6 ErrMin= 1.86D-06 - ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-10 BMatP= 1.36D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.116D-02 0.384D-01-0.172D-01-0.426D+00-0.300D+00 0.170D+01 - Coeff: 0.116D-02 0.384D-01-0.172D-01-0.426D+00-0.300D+00 0.170D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=3.15D-07 MaxDP=1.45D-05 DE=-2.74D-09 OVMax= 1.09D-04 - - Cycle 17 Pass 1 IDiag 1: - E= -230.695808102672 Delta-E= -0.000000002485 Rises=F Damp=F - DIIS: error= 1.35D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.695808102672 IErMin= 7 ErrMin= 1.35D-06 - ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-10 BMatP= 4.76D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.504D-02 0.104D+00 0.131D+00-0.190D+00-0.292D+00-0.343D+00 - Coeff-Com: 0.159D+01 - Coeff: -0.504D-02 0.104D+00 0.131D+00-0.190D+00-0.292D+00-0.343D+00 - Coeff: 0.159D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=2.63D-07 MaxDP=1.30D-05 DE=-2.49D-09 OVMax= 9.35D-05 - - Cycle 18 Pass 1 IDiag 1: - E= -230.695808104121 Delta-E= -0.000000001449 Rises=F Damp=F - DIIS: error= 9.21D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.695808104121 IErMin= 8 ErrMin= 9.21D-07 - ErrMax= 9.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 2.52D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.106D-02-0.348D-01 0.424D-01 0.275D+00 0.368D+00-0.153D+01 - Coeff-Com: 0.967D-02 0.187D+01 - Coeff: -0.106D-02-0.348D-01 0.424D-01 0.275D+00 0.368D+00-0.153D+01 - Coeff: 0.967D-02 0.187D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=3.40D-07 MaxDP=1.73D-05 DE=-1.45D-09 OVMax= 1.21D-04 - - Cycle 19 Pass 1 IDiag 1: - E= -230.695808105180 Delta-E= -0.000000001059 Rises=F Damp=F - DIIS: error= 3.59D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.695808105180 IErMin= 9 ErrMin= 3.59D-07 - ErrMax= 3.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-11 BMatP= 1.39D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.197D-02-0.584D-01-0.309D-01 0.146D+00 0.282D+00-0.379D+00 - Coeff-Com: -0.629D+00 0.572D+00 0.109D+01 - Coeff: 0.197D-02-0.584D-01-0.309D-01 0.146D+00 0.282D+00-0.379D+00 - Coeff: -0.629D+00 0.572D+00 0.109D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.55D-07 MaxDP=8.05D-06 DE=-1.06D-09 OVMax= 5.49D-05 - - Cycle 20 Pass 1 IDiag 1: - E= -230.695808105349 Delta-E= -0.000000000169 Rises=F Damp=F - DIIS: error= 9.11D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.695808105349 IErMin=10 ErrMin= 9.11D-08 - ErrMax= 9.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-12 BMatP= 3.59D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.129D-03 0.834D-02-0.951D-03-0.718D-01-0.715D-01 0.304D+00 - Coeff-Com: 0.362D-01-0.413D+00-0.957D-02 0.122D+01 - Coeff: 0.129D-03 0.834D-02-0.951D-03-0.718D-01-0.715D-01 0.304D+00 - Coeff: 0.362D-01-0.413D+00-0.957D-02 0.122D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=3.89D-08 MaxDP=2.02D-06 DE=-1.69D-10 OVMax= 1.35D-05 - - Cycle 21 Pass 1 IDiag 1: - E= -230.695808105360 Delta-E= -0.000000000011 Rises=F Damp=F - DIIS: error= 2.42D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.695808105360 IErMin=11 ErrMin= 2.42D-08 - ErrMax= 2.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-13 BMatP= 4.27D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.238D-03 0.849D-02 0.493D-02-0.309D-01-0.401D-01 0.807D-01 - Coeff-Com: 0.909D-01-0.119D+00-0.157D+00 0.150D+00 0.101D+01 - Coeff: -0.238D-03 0.849D-02 0.493D-02-0.309D-01-0.401D-01 0.807D-01 - Coeff: 0.909D-01-0.119D+00-0.157D+00 0.150D+00 0.101D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=4.64D-09 MaxDP=2.06D-07 DE=-1.09D-11 OVMax= 1.28D-06 - - SCF Done: E(UM062X) = -230.695808105 A.U. after 21 cycles - NFock= 21 Conv=0.46D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - = 0.000000000000E+00 - KE= 2.294870650315D+02 PE=-7.802052731166D+02 EE= 2.003932074756D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7542, after 0.7500 - Leave Link 502 at Thu May 23 12:10:03 2019, MaxMem= 671088640 cpu: 576.1 elap: 47.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:10:03 2019, MaxMem= 671088640 cpu: 4.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:10:03 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:10:09 2019, MaxMem= 671088640 cpu: 103.3 elap: 5.2 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 2.43435971D-01-7.52644490D-01 3.34515508D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.002840807 0.006117706 0.017709728 - 2 8 0.006046218 0.009034404 -0.015207304 - 3 6 0.012789383 -0.001408881 0.006604253 - 4 6 0.006220752 -0.001694203 -0.021008032 - 5 1 0.003587709 -0.001303506 -0.001534238 - 6 1 -0.000497071 0.000243614 0.000664914 - 7 1 -0.000183648 0.000507110 0.000622577 - 8 1 -0.014071655 0.001227956 -0.011748475 - 9 1 -0.003094831 0.002556728 -0.003197345 - 10 1 0.003344546 -0.012469704 -0.001306616 - 11 1 -0.016982212 -0.002811225 0.028400539 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.028400539 RMS 0.009620301 - Leave Link 716 at Thu May 23 12:10:09 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.012441487 RMS 0.003848631 - Search for a saddle point. - Step number 8 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 7 8 - ITU= 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00643 0.00211 0.03035 0.07437 0.08814 - Eigenvalues --- 0.16090 0.17350 0.26586 0.366181000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - D2 D12 D14 D13 R9 - 1 0.48674 -0.46677 -0.44740 -0.44472 -0.34873 - A2 D1 R1 A14 A11 - 1 0.11013 0.06935 0.05850 -0.03516 0.03337 - RFO step: Lambda0=1.461187014D-03 Lambda=-2.36952451D-03. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.694 - Iteration 1 RMS(Cart)= 0.00347046 RMS(Int)= 0.05940330 - Iteration 2 RMS(Cart)= 0.00221379 RMS(Int)= 0.05524508 - Iteration 3 RMS(Cart)= 0.00196532 RMS(Int)= 0.05160472 - Iteration 4 RMS(Cart)= 0.00169033 RMS(Int)= 0.04849900 - Iteration 5 RMS(Cart)= 0.00146866 RMS(Int)= 0.04581013 - Iteration 6 RMS(Cart)= 0.00129249 RMS(Int)= 0.04345069 - Iteration 7 RMS(Cart)= 0.00114937 RMS(Int)= 0.04135767 - Iteration 8 RMS(Cart)= 0.00103101 RMS(Int)= 0.03948415 - Iteration 9 RMS(Cart)= 0.00093164 RMS(Int)= 0.03779427 - Iteration 10 RMS(Cart)= 0.00084717 RMS(Int)= 0.03626006 - Iteration 11 RMS(Cart)= 0.00077458 RMS(Int)= 0.03485926 - Iteration 12 RMS(Cart)= 0.00071163 RMS(Int)= 0.03357391 - Iteration 13 RMS(Cart)= 0.00065658 RMS(Int)= 0.03238927 - Iteration 14 RMS(Cart)= 0.00060810 RMS(Int)= 0.03129317 - Iteration 15 RMS(Cart)= 0.00056513 RMS(Int)= 0.03027538 - Iteration 16 RMS(Cart)= 0.00052682 RMS(Int)= 0.02932728 - Iteration 17 RMS(Cart)= 0.00049249 RMS(Int)= 0.02844150 - Iteration 18 RMS(Cart)= 0.00046158 RMS(Int)= 0.02761173 - Iteration 19 RMS(Cart)= 0.00043363 RMS(Int)= 0.02683250 - Iteration 20 RMS(Cart)= 0.00040826 RMS(Int)= 0.02609905 - Iteration 21 RMS(Cart)= 0.00038514 RMS(Int)= 0.02540722 - Iteration 22 RMS(Cart)= 0.00036401 RMS(Int)= 0.02475333 - Iteration 23 RMS(Cart)= 0.00034463 RMS(Int)= 0.02413413 - Iteration 24 RMS(Cart)= 0.00032681 RMS(Int)= 0.02354674 - Iteration 25 RMS(Cart)= 0.00031038 RMS(Int)= 0.02298855 - Iteration 26 RMS(Cart)= 0.00029518 RMS(Int)= 0.02245723 - Iteration 27 RMS(Cart)= 0.00028109 RMS(Int)= 0.02195067 - Iteration 28 RMS(Cart)= 0.00026801 RMS(Int)= 0.02146693 - Iteration 29 RMS(Cart)= 0.00025582 RMS(Int)= 0.02100423 - Iteration 30 RMS(Cart)= 0.00010267 RMS(Int)= 0.02082502 - Iteration 31 RMS(Cart)= 0.00010087 RMS(Int)= 0.02064886 - Iteration 32 RMS(Cart)= 0.00009911 RMS(Int)= 0.02047567 - Iteration 33 RMS(Cart)= 0.00009740 RMS(Int)= 0.02030537 - Iteration 34 RMS(Cart)= 0.00009572 RMS(Int)= 0.02013787 - Iteration 35 RMS(Cart)= 0.00009410 RMS(Int)= 0.01997308 - Iteration 36 RMS(Cart)= 0.00009251 RMS(Int)= 0.01981093 - Iteration 37 RMS(Cart)= 0.00009095 RMS(Int)= 0.01965134 - Iteration 38 RMS(Cart)= 0.00008944 RMS(Int)= 0.01949422 - Iteration 39 RMS(Cart)= 0.00008796 RMS(Int)= 0.01933949 - Iteration 40 RMS(Cart)= 0.00008651 RMS(Int)= 0.01918706 - Iteration 41 RMS(Cart)= 0.00008510 RMS(Int)= 0.01903686 - Iteration 42 RMS(Cart)= 0.00008372 RMS(Int)= 0.01888879 - Iteration 43 RMS(Cart)= 0.00008237 RMS(Int)= 0.01874276 - Iteration 44 RMS(Cart)= 0.00008105 RMS(Int)= 0.01859865 - Iteration 45 RMS(Cart)= 0.00007975 RMS(Int)= 0.01845636 - Iteration 46 RMS(Cart)= 0.00007848 RMS(Int)= 0.01831573 - Iteration 47 RMS(Cart)= 0.00007724 RMS(Int)= 0.01817661 - Iteration 48 RMS(Cart)= 0.00007602 RMS(Int)= 0.01803879 - Iteration 49 RMS(Cart)= 0.00007482 RMS(Int)= 0.01790199 - Iteration 50 RMS(Cart)= 0.00007363 RMS(Int)= 0.01776580 - Iteration 51 RMS(Cart)= 0.00007246 RMS(Int)= 0.01762961 - Iteration 52 RMS(Cart)= 0.00007130 RMS(Int)= 0.01749233 - New curvilinear step failed, DQL= 6.28D+00 SP=-4.47D-02. - ITry= 1 IFail=1 DXMaxC= 1.48D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00328920 RMS(Int)= 0.05325214 - Iteration 2 RMS(Cart)= 0.00197160 RMS(Int)= 0.04962491 - Iteration 3 RMS(Cart)= 0.00166634 RMS(Int)= 0.04657373 - Iteration 4 RMS(Cart)= 0.00143517 RMS(Int)= 0.04395557 - Iteration 5 RMS(Cart)= 0.00125453 RMS(Int)= 0.04167381 - Iteration 6 RMS(Cart)= 0.00110980 RMS(Int)= 0.03966032 - Iteration 7 RMS(Cart)= 0.00099147 RMS(Int)= 0.03786531 - Iteration 8 RMS(Cart)= 0.00089309 RMS(Int)= 0.03625138 - Iteration 9 RMS(Cart)= 0.00081012 RMS(Int)= 0.03478974 - Iteration 10 RMS(Cart)= 0.00073931 RMS(Int)= 0.03345777 - Iteration 11 RMS(Cart)= 0.00067824 RMS(Int)= 0.03223740 - Iteration 12 RMS(Cart)= 0.00062510 RMS(Int)= 0.03111397 - Iteration 13 RMS(Cart)= 0.00057849 RMS(Int)= 0.03007543 - Iteration 14 RMS(Cart)= 0.00053732 RMS(Int)= 0.02911176 - Iteration 15 RMS(Cart)= 0.00050072 RMS(Int)= 0.02821456 - Iteration 16 RMS(Cart)= 0.00046801 RMS(Int)= 0.02737669 - Iteration 17 RMS(Cart)= 0.00043863 RMS(Int)= 0.02659206 - Iteration 18 RMS(Cart)= 0.00041211 RMS(Int)= 0.02585544 - Iteration 19 RMS(Cart)= 0.00038808 RMS(Int)= 0.02516228 - Iteration 20 RMS(Cart)= 0.00036621 RMS(Int)= 0.02450862 - Iteration 21 RMS(Cart)= 0.00034626 RMS(Int)= 0.02389099 - Iteration 22 RMS(Cart)= 0.00032798 RMS(Int)= 0.02330634 - Iteration 23 RMS(Cart)= 0.00031118 RMS(Int)= 0.02275196 - Iteration 24 RMS(Cart)= 0.00029572 RMS(Int)= 0.02222544 - Iteration 25 RMS(Cart)= 0.00028143 RMS(Int)= 0.02172464 - Iteration 26 RMS(Cart)= 0.00026820 RMS(Int)= 0.02124763 - Iteration 27 RMS(Cart)= 0.00025593 RMS(Int)= 0.02079268 - Iteration 28 RMS(Cart)= 0.00024452 RMS(Int)= 0.02035824 - Iteration 29 RMS(Cart)= 0.00023388 RMS(Int)= 0.01994290 - Iteration 30 RMS(Cart)= 0.00022395 RMS(Int)= 0.01954536 - Iteration 31 RMS(Cart)= 0.00021467 RMS(Int)= 0.01916448 - Iteration 32 RMS(Cart)= 0.00020597 RMS(Int)= 0.01879918 - Iteration 33 RMS(Cart)= 0.00019781 RMS(Int)= 0.01844849 - Iteration 34 RMS(Cart)= 0.00019015 RMS(Int)= 0.01811153 - Iteration 35 RMS(Cart)= 0.00018293 RMS(Int)= 0.01778747 - Iteration 36 RMS(Cart)= 0.00017613 RMS(Int)= 0.01747557 - Iteration 37 RMS(Cart)= 0.00016972 RMS(Int)= 0.01717513 - Iteration 38 RMS(Cart)= 0.00016365 RMS(Int)= 0.01688550 - Iteration 39 RMS(Cart)= 0.00015792 RMS(Int)= 0.01660610 - Iteration 40 RMS(Cart)= 0.00015249 RMS(Int)= 0.01633637 - Iteration 41 RMS(Cart)= 0.00014734 RMS(Int)= 0.01607580 - Iteration 42 RMS(Cart)= 0.00014246 RMS(Int)= 0.01582392 - Iteration 43 RMS(Cart)= 0.00013782 RMS(Int)= 0.01558028 - Iteration 44 RMS(Cart)= 0.00013341 RMS(Int)= 0.01534446 - Iteration 45 RMS(Cart)= 0.00012921 RMS(Int)= 0.01511609 - Iteration 46 RMS(Cart)= 0.00012521 RMS(Int)= 0.01489479 - Iteration 47 RMS(Cart)= 0.00012139 RMS(Int)= 0.01468023 - Iteration 48 RMS(Cart)= 0.00011775 RMS(Int)= 0.01447209 - Iteration 49 RMS(Cart)= 0.00011428 RMS(Int)= 0.01427006 - Iteration 50 RMS(Cart)= 0.00011095 RMS(Int)= 0.01407386 - Iteration 51 RMS(Cart)= 0.00010777 RMS(Int)= 0.01388321 - Iteration 52 RMS(Cart)= 0.00010473 RMS(Int)= 0.01369788 - Iteration 53 RMS(Cart)= 0.00010181 RMS(Int)= 0.01351760 - Iteration 54 RMS(Cart)= 0.00004158 RMS(Int)= 0.01344558 - Iteration 55 RMS(Cart)= 0.00004112 RMS(Int)= 0.01337435 - Iteration 56 RMS(Cart)= 0.00004067 RMS(Int)= 0.01330391 - Iteration 57 RMS(Cart)= 0.00004022 RMS(Int)= 0.01323423 - Iteration 58 RMS(Cart)= 0.00003978 RMS(Int)= 0.01316531 - Iteration 59 RMS(Cart)= 0.00003935 RMS(Int)= 0.01309713 - Iteration 60 RMS(Cart)= 0.00003892 RMS(Int)= 0.01302967 - Iteration 61 RMS(Cart)= 0.00003850 RMS(Int)= 0.01296293 - Iteration 62 RMS(Cart)= 0.00003809 RMS(Int)= 0.01289690 - Iteration 63 RMS(Cart)= 0.00003769 RMS(Int)= 0.01283155 - Iteration 64 RMS(Cart)= 0.00003729 RMS(Int)= 0.01276688 - Iteration 65 RMS(Cart)= 0.00003689 RMS(Int)= 0.01270288 - Iteration 66 RMS(Cart)= 0.00003651 RMS(Int)= 0.01263954 - Iteration 67 RMS(Cart)= 0.00003612 RMS(Int)= 0.01257683 - Iteration 68 RMS(Cart)= 0.00003575 RMS(Int)= 0.01251476 - Iteration 69 RMS(Cart)= 0.00003538 RMS(Int)= 0.01245330 - Iteration 70 RMS(Cart)= 0.00003501 RMS(Int)= 0.01239246 - Iteration 71 RMS(Cart)= 0.00003465 RMS(Int)= 0.01233220 - Iteration 72 RMS(Cart)= 0.00003430 RMS(Int)= 0.01227253 - Iteration 73 RMS(Cart)= 0.00003395 RMS(Int)= 0.01221343 - Iteration 74 RMS(Cart)= 0.00003361 RMS(Int)= 0.01215489 - Iteration 75 RMS(Cart)= 0.00003327 RMS(Int)= 0.01209690 - Iteration 76 RMS(Cart)= 0.00003293 RMS(Int)= 0.01203944 - Iteration 77 RMS(Cart)= 0.00003260 RMS(Int)= 0.01198250 - Iteration 78 RMS(Cart)= 0.00003228 RMS(Int)= 0.01192606 - Iteration 79 RMS(Cart)= 0.00003196 RMS(Int)= 0.01187011 - Iteration 80 RMS(Cart)= 0.00003164 RMS(Int)= 0.01181464 - Iteration 81 RMS(Cart)= 0.00003133 RMS(Int)= 0.01175963 - Iteration 82 RMS(Cart)= 0.00003102 RMS(Int)= 0.01170505 - Iteration 83 RMS(Cart)= 0.00003072 RMS(Int)= 0.01165089 - Iteration 84 RMS(Cart)= 0.00003042 RMS(Int)= 0.01159712 - Iteration 85 RMS(Cart)= 0.00003012 RMS(Int)= 0.01154371 - Iteration 86 RMS(Cart)= 0.00002983 RMS(Int)= 0.01149062 - Iteration 87 RMS(Cart)= 0.00002954 RMS(Int)= 0.01143782 - Iteration 88 RMS(Cart)= 0.00002925 RMS(Int)= 0.01138524 - Iteration 89 RMS(Cart)= 0.00002896 RMS(Int)= 0.01133280 - Iteration 90 RMS(Cart)= 0.00002868 RMS(Int)= 0.01128040 - Iteration 91 RMS(Cart)= 0.00002840 RMS(Int)= 0.01122787 - New curvilinear step failed, DQL= 6.28D+00 SP=-4.59D-02. - ITry= 2 IFail=1 DXMaxC= 1.49D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00301998 RMS(Int)= 0.04724108 - Iteration 2 RMS(Cart)= 0.00177532 RMS(Int)= 0.04399119 - Iteration 3 RMS(Cart)= 0.00149003 RMS(Int)= 0.04127681 - Iteration 4 RMS(Cart)= 0.00127466 RMS(Int)= 0.03896361 - Iteration 5 RMS(Cart)= 0.00110737 RMS(Int)= 0.03696013 - Iteration 6 RMS(Cart)= 0.00097435 RMS(Int)= 0.03520175 - Iteration 7 RMS(Cart)= 0.00086647 RMS(Int)= 0.03364136 - Iteration 8 RMS(Cart)= 0.00077749 RMS(Int)= 0.03224373 - Iteration 9 RMS(Cart)= 0.00070304 RMS(Int)= 0.03098189 - Iteration 10 RMS(Cart)= 0.00063996 RMS(Int)= 0.02983483 - Iteration 11 RMS(Cart)= 0.00058593 RMS(Int)= 0.02878589 - Iteration 12 RMS(Cart)= 0.00053920 RMS(Int)= 0.02782165 - Iteration 13 RMS(Cart)= 0.00049844 RMS(Int)= 0.02693119 - Iteration 14 RMS(Cart)= 0.00046261 RMS(Int)= 0.02610548 - Iteration 15 RMS(Cart)= 0.00043090 RMS(Int)= 0.02533699 - Iteration 16 RMS(Cart)= 0.00040267 RMS(Int)= 0.02461941 - Iteration 17 RMS(Cart)= 0.00037740 RMS(Int)= 0.02394735 - Iteration 18 RMS(Cart)= 0.00035465 RMS(Int)= 0.02331621 - Iteration 19 RMS(Cart)= 0.00033409 RMS(Int)= 0.02272205 - Iteration 20 RMS(Cart)= 0.00031543 RMS(Int)= 0.02216141 - Iteration 21 RMS(Cart)= 0.00029843 RMS(Int)= 0.02163131 - Iteration 22 RMS(Cart)= 0.00028288 RMS(Int)= 0.02112910 - Iteration 23 RMS(Cart)= 0.00026861 RMS(Int)= 0.02065249 - Iteration 24 RMS(Cart)= 0.00025548 RMS(Int)= 0.02019940 - Iteration 25 RMS(Cart)= 0.00024336 RMS(Int)= 0.01976801 - Iteration 26 RMS(Cart)= 0.00023216 RMS(Int)= 0.01935670 - Iteration 27 RMS(Cart)= 0.00022175 RMS(Int)= 0.01896399 - Iteration 28 RMS(Cart)= 0.00021209 RMS(Int)= 0.01858858 - Iteration 29 RMS(Cart)= 0.00020309 RMS(Int)= 0.01822926 - Iteration 30 RMS(Cart)= 0.00019469 RMS(Int)= 0.01788496 - Iteration 31 RMS(Cart)= 0.00018683 RMS(Int)= 0.01755471 - Iteration 32 RMS(Cart)= 0.00017946 RMS(Int)= 0.01723761 - Iteration 33 RMS(Cart)= 0.00017255 RMS(Int)= 0.01693284 - Iteration 34 RMS(Cart)= 0.00016606 RMS(Int)= 0.01663967 - Iteration 35 RMS(Cart)= 0.00015995 RMS(Int)= 0.01635742 - Iteration 36 RMS(Cart)= 0.00015418 RMS(Int)= 0.01608544 - Iteration 37 RMS(Cart)= 0.00014874 RMS(Int)= 0.01582317 - Iteration 38 RMS(Cart)= 0.00014360 RMS(Int)= 0.01557007 - Iteration 39 RMS(Cart)= 0.00013874 RMS(Int)= 0.01532564 - Iteration 40 RMS(Cart)= 0.00013412 RMS(Int)= 0.01508944 - Iteration 41 RMS(Cart)= 0.00012975 RMS(Int)= 0.01486103 - Iteration 42 RMS(Cart)= 0.00012560 RMS(Int)= 0.01464001 - Iteration 43 RMS(Cart)= 0.00012165 RMS(Int)= 0.01442603 - Iteration 44 RMS(Cart)= 0.00011790 RMS(Int)= 0.01421874 - Iteration 45 RMS(Cart)= 0.00011432 RMS(Int)= 0.01401781 - Iteration 46 RMS(Cart)= 0.00011091 RMS(Int)= 0.01382296 - Iteration 47 RMS(Cart)= 0.00010766 RMS(Int)= 0.01363390 - Iteration 48 RMS(Cart)= 0.00010455 RMS(Int)= 0.01345036 - Iteration 49 RMS(Cart)= 0.00010158 RMS(Int)= 0.01327211 - Iteration 50 RMS(Cart)= 0.00009875 RMS(Int)= 0.01309890 - Iteration 51 RMS(Cart)= 0.00009603 RMS(Int)= 0.01293053 - Iteration 52 RMS(Cart)= 0.00009343 RMS(Int)= 0.01276678 - Iteration 53 RMS(Cart)= 0.00009093 RMS(Int)= 0.01260747 - Iteration 54 RMS(Cart)= 0.00008854 RMS(Int)= 0.01245241 - Iteration 55 RMS(Cart)= 0.00008625 RMS(Int)= 0.01230144 - Iteration 56 RMS(Cart)= 0.00008404 RMS(Int)= 0.01215437 - Iteration 57 RMS(Cart)= 0.00008193 RMS(Int)= 0.01201108 - Iteration 58 RMS(Cart)= 0.00007989 RMS(Int)= 0.01187140 - Iteration 59 RMS(Cart)= 0.00007793 RMS(Int)= 0.01173520 - Iteration 60 RMS(Cart)= 0.00007605 RMS(Int)= 0.01160235 - Iteration 61 RMS(Cart)= 0.00007423 RMS(Int)= 0.01147273 - Iteration 62 RMS(Cart)= 0.00007248 RMS(Int)= 0.01134621 - Iteration 63 RMS(Cart)= 0.00007080 RMS(Int)= 0.01122269 - Iteration 64 RMS(Cart)= 0.00006917 RMS(Int)= 0.01110206 - Iteration 65 RMS(Cart)= 0.00006760 RMS(Int)= 0.01098421 - Iteration 66 RMS(Cart)= 0.00006609 RMS(Int)= 0.01086905 - Iteration 67 RMS(Cart)= 0.00006462 RMS(Int)= 0.01075649 - Iteration 68 RMS(Cart)= 0.00006321 RMS(Int)= 0.01064644 - Iteration 69 RMS(Cart)= 0.00006184 RMS(Int)= 0.01053882 - Iteration 70 RMS(Cart)= 0.00006052 RMS(Int)= 0.01043354 - Iteration 71 RMS(Cart)= 0.00005924 RMS(Int)= 0.01033053 - Iteration 72 RMS(Cart)= 0.00005800 RMS(Int)= 0.01022972 - Iteration 73 RMS(Cart)= 0.00005680 RMS(Int)= 0.01013104 - Iteration 74 RMS(Cart)= 0.00005564 RMS(Int)= 0.01003441 - Iteration 75 RMS(Cart)= 0.00005452 RMS(Int)= 0.00993977 - Iteration 76 RMS(Cart)= 0.00005343 RMS(Int)= 0.00984707 - Iteration 77 RMS(Cart)= 0.00005237 RMS(Int)= 0.00975625 - Iteration 78 RMS(Cart)= 0.00005135 RMS(Int)= 0.00966724 - Iteration 79 RMS(Cart)= 0.00005035 RMS(Int)= 0.00958000 - Iteration 80 RMS(Cart)= 0.00004939 RMS(Int)= 0.00949447 - Iteration 81 RMS(Cart)= 0.00004845 RMS(Int)= 0.00941059 - Iteration 82 RMS(Cart)= 0.00004754 RMS(Int)= 0.00932834 - Iteration 83 RMS(Cart)= 0.00004665 RMS(Int)= 0.00924765 - Iteration 84 RMS(Cart)= 0.00004580 RMS(Int)= 0.00916848 - Iteration 85 RMS(Cart)= 0.00004496 RMS(Int)= 0.00909079 - Iteration 86 RMS(Cart)= 0.00004415 RMS(Int)= 0.00901455 - Iteration 87 RMS(Cart)= 0.00004336 RMS(Int)= 0.00893970 - Iteration 88 RMS(Cart)= 0.00004259 RMS(Int)= 0.00886621 - Iteration 89 RMS(Cart)= 0.00004184 RMS(Int)= 0.00879405 - Iteration 90 RMS(Cart)= 0.00004111 RMS(Int)= 0.00872318 - Iteration 91 RMS(Cart)= 0.00004040 RMS(Int)= 0.00865356 - Iteration 92 RMS(Cart)= 0.00003971 RMS(Int)= 0.00858517 - Iteration 93 RMS(Cart)= 0.00003904 RMS(Int)= 0.00851796 - Iteration 94 RMS(Cart)= 0.00003838 RMS(Int)= 0.00845192 - Iteration 95 RMS(Cart)= 0.00003775 RMS(Int)= 0.00838701 - Iteration 96 RMS(Cart)= 0.00003712 RMS(Int)= 0.00832319 - Iteration 97 RMS(Cart)= 0.00003652 RMS(Int)= 0.00826046 - Iteration 98 RMS(Cart)= 0.00003592 RMS(Int)= 0.00819877 - Iteration 99 RMS(Cart)= 0.00003535 RMS(Int)= 0.00813810 - Iteration100 RMS(Cart)= 0.00003478 RMS(Int)= 0.00807843 - New curvilinear step not converged. - ITry= 3 IFail=1 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00284190 RMS(Int)= 0.04098478 - Iteration 2 RMS(Cart)= 0.00233344 RMS(Int)= 0.03665044 - Iteration 3 RMS(Cart)= 0.00197544 RMS(Int)= 0.03300800 - Iteration 4 RMS(Cart)= 0.00171511 RMS(Int)= 0.02986373 - Iteration 5 RMS(Cart)= 0.00152173 RMS(Int)= 0.02708680 - Iteration 6 RMS(Cart)= 0.00137658 RMS(Int)= 0.02458412 - Iteration 7 RMS(Cart)= 0.00126737 RMS(Int)= 0.02228705 - Iteration 8 RMS(Cart)= 0.00118568 RMS(Int)= 0.02014353 - Iteration 9 RMS(Cart)= 0.00112540 RMS(Int)= 0.01811344 - Iteration 10 RMS(Cart)= 0.00108190 RMS(Int)= 0.01616570 - Iteration 11 RMS(Cart)= 0.00105143 RMS(Int)= 0.01427664 - Iteration 12 RMS(Cart)= 0.00103083 RMS(Int)= 0.01242904 - Iteration 13 RMS(Cart)= 0.00101728 RMS(Int)= 0.01061186 - Iteration 14 RMS(Cart)= 0.00100816 RMS(Int)= 0.00882083 - Iteration 15 RMS(Cart)= 0.00100081 RMS(Int)= 0.00706050 - Iteration 16 RMS(Cart)= 0.00099219 RMS(Int)= 0.00535035 - Iteration 17 RMS(Cart)= 0.00097788 RMS(Int)= 0.00374356 - Iteration 18 RMS(Cart)= 0.00094926 RMS(Int)= 0.00239028 - Iteration 19 RMS(Cart)= 0.00087399 RMS(Int)= 0.00166894 - Iteration 20 RMS(Cart)= 0.00046995 RMS(Int)= 0.00158292 - Iteration 21 RMS(Cart)= 0.00000121 RMS(Int)= 0.00158290 - Iteration 22 RMS(Cart)= 0.00000004 RMS(Int)= 0.00158290 - Iteration 1 RMS(Cart)= 0.00051913 RMS(Int)= 0.00026707 - Iteration 2 RMS(Cart)= 0.00015072 RMS(Int)= 0.00029045 - Iteration 3 RMS(Cart)= 0.00007395 RMS(Int)= 0.00031531 - Iteration 4 RMS(Cart)= 0.00004252 RMS(Int)= 0.00033385 - Iteration 5 RMS(Cart)= 0.00002585 RMS(Int)= 0.00034736 - Iteration 6 RMS(Cart)= 0.00001626 RMS(Int)= 0.00035718 - Iteration 7 RMS(Cart)= 0.00001053 RMS(Int)= 0.00036431 - Iteration 8 RMS(Cart)= 0.00000703 RMS(Int)= 0.00036952 - Iteration 9 RMS(Cart)= 0.00000484 RMS(Int)= 0.00037335 - Iteration 10 RMS(Cart)= 0.00000341 RMS(Int)= 0.00037618 - Iteration 11 RMS(Cart)= 0.00000246 RMS(Int)= 0.00037828 - Iteration 12 RMS(Cart)= 0.00000180 RMS(Int)= 0.00037985 - Iteration 13 RMS(Cart)= 0.00000134 RMS(Int)= 0.00038102 - Iteration 14 RMS(Cart)= 0.00000100 RMS(Int)= 0.00038191 - ITry= 4 IFail=0 DXMaxC= 1.43D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.49432 -0.01025 0.00000 -0.03322 -0.02482 2.46951 - R2 7.87855 -0.00358 0.00000 0.00000 0.00000 7.87855 - R3 9.53626 -0.00203 0.00000 0.00000 0.00000 9.53626 - R4 7.73760 -0.00654 0.00000 0.00000 -0.00001 7.73759 - R5 8.75552 -0.00086 0.00000 0.00000 0.00000 8.75553 - R6 5.57225 0.00722 0.00000 0.00000 0.00000 5.57225 - R7 6.95447 0.00883 0.00000 0.00000 -0.00000 6.95447 - R8 1.83024 0.00426 0.00000 0.00000 -0.00000 1.83024 - R9 4.02215 0.00373 0.00000 0.23625 0.16589 4.18804 - R10 2.89264 -0.00200 0.00000 0.00064 -0.00106 2.89158 - R11 2.06225 0.00107 0.00000 0.00000 -0.00001 2.06224 - R12 2.05787 -0.00029 0.00000 0.00000 -0.00000 2.05787 - R13 2.05848 -0.00009 0.00000 0.00000 0.00001 2.05849 - R14 4.12025 0.00134 0.00000 0.00000 -0.00001 4.12024 - R15 4.12258 -0.00100 0.00000 0.00000 -0.00000 4.12258 - R16 8.67466 -0.00134 0.00000 0.00000 0.00000 8.67467 - R17 2.05980 0.00258 0.00000 0.00380 0.00440 2.06420 - R18 2.06324 -0.00128 0.00000 -0.01598 -0.01159 2.05165 - R19 2.04731 -0.00110 0.00000 -0.00931 -0.00601 2.04130 - R20 3.32585 -0.00026 0.00000 0.00000 0.00001 3.32586 - R21 3.32182 -0.00025 0.00000 0.00000 0.00000 3.32182 - R22 4.83092 -0.00162 0.00000 0.00000 -0.00000 4.83092 - R23 4.81224 -0.00266 0.00000 0.00000 0.00001 4.81225 - R24 10.08540 0.00172 0.00000 0.00000 -0.00000 10.08540 - R25 3.32590 -0.00031 0.00000 0.00000 -0.00001 3.32589 - R26 4.77120 0.00229 0.00000 0.00000 0.00001 4.77121 - R27 5.83108 -0.00032 0.00000 0.00000 -0.00000 5.83108 - R28 8.74114 0.00436 0.00000 0.00000 -0.00000 8.74114 - R29 5.82590 0.00345 0.00000 0.00000 -0.00000 5.82590 - R30 4.78429 0.00183 0.00000 0.00000 -0.00001 4.78429 - R31 9.74998 -0.00462 0.00000 0.00000 0.00000 9.74998 - R32 3.35106 -0.00015 0.00000 0.00000 0.00000 3.35106 - R33 5.57799 0.00982 0.00000 0.00000 0.00000 5.57799 - R34 7.08656 -0.00687 0.00000 0.00000 -0.00000 7.08656 - A1 1.93763 -0.01244 0.00000 0.01925 0.01009 1.94772 - A2 1.22471 0.00341 0.00000 -0.04484 -0.02902 1.19568 - A3 1.95112 -0.00189 0.00000 -0.00453 -0.00311 1.94800 - A4 1.93849 0.00141 0.00000 0.00586 0.00446 1.94295 - A5 1.93577 0.00199 0.00000 -0.00133 -0.00136 1.93441 - A6 1.87886 -0.00073 0.00000 0.00000 0.00001 1.87887 - A7 1.87514 -0.00085 0.00000 0.00000 0.00000 1.87515 - A8 1.88141 -0.00001 0.00000 0.00000 -0.00002 1.88139 - A9 1.94594 0.00086 0.00000 -0.00256 -0.00178 1.94417 - A10 1.94574 0.00129 0.00000 0.00857 0.00725 1.95300 - A11 2.18309 -0.00670 0.00000 0.03653 0.01769 2.20078 - A12 1.89777 -0.00100 0.00000 0.00825 0.00488 1.90264 - A13 1.63504 0.00261 0.00000 0.02465 0.02181 1.65685 - A14 1.82244 0.00334 0.00000 -0.07529 -0.04949 1.77295 - A15 3.04056 0.00605 0.00000 0.14372 0.09653 3.13709 - D1 -1.64556 0.00453 0.00000 -0.00280 -0.00764 -1.65320 - D2 2.57957 -0.00746 0.00000 0.18856 0.13284 2.71241 - D3 1.07746 -0.00014 0.00000 0.01298 0.00955 1.08701 - D4 -1.04715 -0.00036 0.00000 -0.00187 -0.00064 -1.04779 - D5 3.01748 -0.00035 0.00000 0.07067 0.05168 3.06916 - D6 -1.02149 0.00112 0.00000 0.01204 0.00858 -1.01290 - D7 3.13709 0.00089 0.00000 -0.00282 -0.00161 3.13548 - D8 0.91853 0.00090 0.00000 0.06972 0.05072 0.96925 - D9 -3.11336 -0.00113 0.00000 0.00904 0.00655 -3.10681 - D10 1.04522 -0.00136 0.00000 -0.00582 -0.00364 1.04158 - D11 -1.17334 -0.00134 0.00000 0.06672 0.04869 -1.12465 - D12 1.99379 -0.00139 0.00000 -0.23764 -0.16704 1.82675 - D13 -2.20208 -0.00124 0.00000 -0.20291 -0.14141 -2.34349 - D14 -0.27495 -0.00096 0.00000 -0.19930 -0.13859 -0.41354 - Item Value Threshold Converged? - Maximum Force 0.009840 0.000450 NO - RMS Force 0.002032 0.000300 NO - Maximum Displacement 0.143193 0.001800 NO - RMS Displacement 0.025609 0.001200 NO - Predicted change in Energy=-4.995547D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:10:09 2019, MaxMem= 671088640 cpu: 3.7 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.892544 0.483850 -0.013905 - 2 8 0 2.000483 -0.588953 0.724462 - 3 6 0 -2.262915 0.285102 0.259009 - 4 6 0 -1.047053 -0.265015 -0.489609 - 5 1 0 -3.138087 0.351383 -0.389526 - 6 1 0 -2.067816 1.281313 0.653186 - 7 1 0 -2.525801 -0.358998 1.097227 - 8 1 0 -0.753924 0.392544 -1.311112 - 9 1 0 -1.229379 -1.260941 -0.881528 - 10 1 0 2.171700 0.318139 -0.926400 - 11 1 0 -0.047950 -0.367942 -0.092047 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.306806 0.000000 - 3 C 4.169151 4.376892 0.000000 - 4 C 3.070557 3.296419 1.530156 0.000000 - 5 H 5.046373 5.341357 1.091291 2.182289 0.000000 - 6 H 4.094558 4.478172 1.088980 2.176940 1.759971 - 7 H 4.633225 4.547425 1.089305 2.171078 1.757831 - 8 H 2.948707 3.562816 2.180339 1.092326 2.556413 - 9 H 3.680145 3.669166 2.181575 1.085686 2.546531 - 10 H 0.968523 1.891423 4.590435 3.300185 5.336963 - 11 H 2.120653 2.216215 2.335760 1.080211 3.186670 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759984 0.000000 - 8 H 2.524815 3.082931 0.000000 - 9 H 3.085674 2.531736 1.773306 0.000000 - 10 H 4.625613 5.159467 2.951748 3.750046 0.000000 - 11 H 2.712061 2.748490 1.600893 1.678244 2.468542 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 1.30D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.752895 -0.473710 -0.384405 - 2 8 0 1.959684 0.700694 0.150157 - 3 6 0 -2.360711 0.203360 -0.343830 - 4 6 0 -1.175713 -0.250826 0.511082 - 5 1 0 -3.280557 -0.311728 -0.061903 - 6 1 0 -2.184055 0.009034 -1.400668 - 7 1 0 -2.535944 1.272066 -0.226585 - 8 1 0 -0.969796 -1.314718 0.373577 - 9 1 0 -1.339497 -0.055773 1.566469 - 10 1 0 1.975746 -1.189000 0.229381 - 11 1 0 -0.147985 0.059039 0.390196 - --------------------------------------------------------------------- - Rotational constants (GHZ): 17.0614929 2.1625547 2.1095344 - Leave Link 202 at Thu May 23 12:10:09 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.3774721405 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:10:09 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.14D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:10:09 2019, MaxMem= 671088640 cpu: 5.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:10:10 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23881.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999147 -0.041107 -0.000151 0.003864 Ang= -4.73 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.639964498902 - Leave Link 401 at Thu May 23 12:10:10 2019, MaxMem= 671088640 cpu: 17.7 elap: 0.9 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.693044515275 - DIIS: error= 2.45D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.693044515275 IErMin= 1 ErrMin= 2.45D-03 - ErrMax= 2.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-03 BMatP= 7.09D-03 - IDIUse=3 WtCom= 9.76D-01 WtEn= 2.45D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.997 Goal= None Shift= 0.000 - Gap= 0.982 Goal= None Shift= 0.000 - GapD= 0.982 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.95D-04 MaxDP=6.48D-03 OVMax= 2.49D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.696008553035 Delta-E= -0.002964037759 Rises=F Damp=F - DIIS: error= 8.96D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.696008553035 IErMin= 2 ErrMin= 8.96D-04 - ErrMax= 8.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-04 BMatP= 7.09D-03 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.96D-03 - Coeff-Com: -0.174D+00 0.117D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.173D+00 0.117D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=6.42D-05 MaxDP=2.11D-03 DE=-2.96D-03 OVMax= 1.03D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.696261615010 Delta-E= -0.000253061975 Rises=F Damp=F - DIIS: error= 3.68D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.696261615010 IErMin= 3 ErrMin= 3.68D-04 - ErrMax= 3.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 4.11D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.68D-03 - Coeff-Com: -0.864D-01 0.425D+00 0.661D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.861D-01 0.424D+00 0.662D+00 - Gap= 0.423 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.02D-05 MaxDP=8.30D-04 DE=-2.53D-04 OVMax= 2.94D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.696289977249 Delta-E= -0.000028362239 Rises=F Damp=F - DIIS: error= 2.90D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.696289977249 IErMin= 4 ErrMin= 2.90D-04 - ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-05 BMatP= 1.28D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 - Coeff-Com: 0.839D-02-0.146D+00 0.401D+00 0.737D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.836D-02-0.146D+00 0.400D+00 0.738D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.34D-05 MaxDP=4.11D-04 DE=-2.84D-05 OVMax= 2.44D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.696307198773 Delta-E= -0.000017221524 Rises=F Damp=F - DIIS: error= 1.31D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.696307198773 IErMin= 5 ErrMin= 1.31D-04 - ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-06 BMatP= 5.89D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 - Coeff-Com: 0.137D-01-0.998D-01 0.654D-01 0.206D+00 0.815D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.137D-01-0.996D-01 0.654D-01 0.206D+00 0.815D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=6.99D-06 MaxDP=3.05D-04 DE=-1.72D-05 OVMax= 1.84D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.696313879849 Delta-E= -0.000006681076 Rises=F Damp=F - DIIS: error= 9.63D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.696313879849 IErMin= 1 ErrMin= 9.63D-05 - ErrMax= 9.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 2.03D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=6.99D-06 MaxDP=3.05D-04 DE=-6.68D-06 OVMax= 1.74D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.696316094675 Delta-E= -0.000002214826 Rises=F Damp=F - DIIS: error= 8.75D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.696316094675 IErMin= 2 ErrMin= 8.75D-05 - ErrMax= 8.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 2.03D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.333D+00 0.667D+00 - Coeff: 0.333D+00 0.667D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=3.21D-06 MaxDP=1.58D-04 DE=-2.21D-06 OVMax= 1.03D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.696317205577 Delta-E= -0.000001110903 Rises=F Damp=F - DIIS: error= 7.60D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.696317205577 IErMin= 3 ErrMin= 7.60D-05 - ErrMax= 7.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-07 BMatP= 1.23D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.274D+00 0.312D+00 0.962D+00 - Coeff: -0.274D+00 0.312D+00 0.962D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=5.33D-06 MaxDP=2.32D-04 DE=-1.11D-06 OVMax= 1.82D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.696318802379 Delta-E= -0.000001596801 Rises=F Damp=F - DIIS: error= 6.39D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.696318802379 IErMin= 4 ErrMin= 6.39D-05 - ErrMax= 6.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-07 BMatP= 8.01D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.287D+00-0.170D+00 0.380D+00 0.108D+01 - Coeff: -0.287D+00-0.170D+00 0.380D+00 0.108D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=6.36D-06 MaxDP=2.81D-04 DE=-1.60D-06 OVMax= 2.21D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.696320346956 Delta-E= -0.000001544577 Rises=F Damp=F - DIIS: error= 4.87D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.696320346956 IErMin= 5 ErrMin= 4.87D-05 - ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 4.48D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.187D+00-0.359D+00-0.884D+00 0.296D+00 0.176D+01 - Coeff: 0.187D+00-0.359D+00-0.884D+00 0.296D+00 0.176D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.15D-05 MaxDP=5.15D-04 DE=-1.54D-06 OVMax= 4.04D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.696322253727 Delta-E= -0.000001906772 Rises=F Damp=F - DIIS: error= 2.91D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.696322253727 IErMin= 6 ErrMin= 2.91D-05 - ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-08 BMatP= 2.76D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.519D-02 0.356D+00 0.678D+00-0.105D+01-0.138D+01 0.238D+01 - Coeff: 0.519D-02 0.356D+00 0.678D+00-0.105D+01-0.138D+01 0.238D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=9.95D-06 MaxDP=4.49D-04 DE=-1.91D-06 OVMax= 3.50D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.696323043483 Delta-E= -0.000000789756 Rises=F Damp=F - DIIS: error= 8.61D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.696323043483 IErMin= 7 ErrMin= 8.61D-06 - ErrMax= 8.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 9.94D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.573D-01 0.263D+00 0.626D+00-0.622D+00-0.115D+01 0.109D+01 - Coeff-Com: 0.851D+00 - Coeff: -0.573D-01 0.263D+00 0.626D+00-0.622D+00-0.115D+01 0.109D+01 - Coeff: 0.851D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=3.49D-06 MaxDP=1.59D-04 DE=-7.90D-07 OVMax= 1.22D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.696323119984 Delta-E= -0.000000076501 Rises=F Damp=F - DIIS: error= 2.02D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.696323119984 IErMin= 8 ErrMin= 2.02D-06 - ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 2.39D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.372D-02-0.298D-01-0.909D-02 0.382D-01 0.933D-01-0.190D+00 - Coeff-Com: 0.681D-01 0.103D+01 - Coeff: -0.372D-02-0.298D-01-0.909D-02 0.382D-01 0.933D-01-0.190D+00 - Coeff: 0.681D-01 0.103D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=4.94D-07 MaxDP=2.36D-05 DE=-7.65D-08 OVMax= 1.70D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.696323122479 Delta-E= -0.000000002495 Rises=F Damp=F - DIIS: error= 1.04D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.696323122479 IErMin= 9 ErrMin= 1.04D-06 - ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-10 BMatP= 1.84D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.102D-01-0.509D-01-0.965D-01 0.898D-01 0.217D+00-0.191D+00 - Coeff-Com: -0.159D+00-0.586D-01 0.124D+01 - Coeff: 0.102D-01-0.509D-01-0.965D-01 0.898D-01 0.217D+00-0.191D+00 - Coeff: -0.159D+00-0.586D-01 0.124D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.21D-07 MaxDP=5.57D-06 DE=-2.49D-09 OVMax= 3.13D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.696323122905 Delta-E= -0.000000000426 Rises=F Damp=F - DIIS: error= 3.68D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.696323122905 IErMin=10 ErrMin= 3.68D-07 - ErrMax= 3.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-11 BMatP= 4.45D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.678D-03 0.465D-02 0.817D-02-0.154D-01-0.168D-01 0.370D-01 - Coeff-Com: -0.822D-02-0.175D+00-0.971D-01 0.126D+01 - Coeff: 0.678D-03 0.465D-02 0.817D-02-0.154D-01-0.168D-01 0.370D-01 - Coeff: -0.822D-02-0.175D+00-0.971D-01 0.126D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=4.84D-08 MaxDP=2.60D-06 DE=-4.26D-10 OVMax= 8.66D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.696323122972 Delta-E= -0.000000000066 Rises=F Damp=F - DIIS: error= 1.01D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.696323122972 IErMin=11 ErrMin= 1.01D-07 - ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 6.51D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.150D-02 0.964D-02 0.194D-01-0.213D-01-0.405D-01 0.450D-01 - Coeff-Com: 0.219D-01-0.565D-01-0.232D+00 0.479D+00 0.777D+00 - Coeff: -0.150D-02 0.964D-02 0.194D-01-0.213D-01-0.405D-01 0.450D-01 - Coeff: 0.219D-01-0.565D-01-0.232D+00 0.479D+00 0.777D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.12D-08 MaxDP=6.05D-07 DE=-6.64D-11 OVMax= 1.86D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -230.696323122979 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 2.26D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.696323122979 IErMin=12 ErrMin= 2.26D-08 - ErrMax= 2.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-13 BMatP= 1.09D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.171D-03 0.195D-03 0.741D-03-0.374D-03-0.104D-02-0.362D-03 - Coeff-Com: 0.239D-02 0.148D-01-0.843D-02-0.109D+00 0.888D-01 0.101D+01 - Coeff: -0.171D-03 0.195D-03 0.741D-03-0.374D-03-0.104D-02-0.362D-03 - Coeff: 0.239D-02 0.148D-01-0.843D-02-0.109D+00 0.888D-01 0.101D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=2.97D-09 MaxDP=1.53D-07 DE=-7.16D-12 OVMax= 4.83D-07 - - SCF Done: E(UM062X) = -230.696323123 A.U. after 17 cycles - NFock= 17 Conv=0.30D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - = 0.000000000000E+00 - KE= 2.295185129947D+02 PE=-7.797143641367D+02 EE= 2.001220558785D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7542, after 0.7500 - Leave Link 502 at Thu May 23 12:10:52 2019, MaxMem= 671088640 cpu: 557.3 elap: 41.9 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:10:53 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:10:53 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:10:58 2019, MaxMem= 671088640 cpu: 97.3 elap: 4.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 2.04656775D-01-7.90961602D-01 2.72277180D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000770157 0.015801320 0.012488359 - 2 8 0.005131065 -0.000321810 -0.009983433 - 3 6 0.012835577 -0.002415238 0.007331318 - 4 6 0.006686796 -0.000424871 -0.022025064 - 5 1 0.003630219 -0.001282610 -0.001539823 - 6 1 -0.000162000 0.000124139 0.000526605 - 7 1 -0.000392330 0.000600148 0.000679732 - 8 1 -0.013111705 -0.000030099 -0.009593492 - 9 1 -0.007246671 -0.000593122 -0.006628867 - 10 1 0.004358118 -0.012750680 -0.001654019 - 11 1 -0.012499227 0.001292823 0.030398685 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.030398685 RMS 0.009426279 - Leave Link 716 at Thu May 23 12:10:58 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.012986253 RMS 0.003810340 - Search for a saddle point. - Step number 9 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 7 8 9 - ITU= 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00904 0.00452 0.02754 0.07394 0.08633 - Eigenvalues --- 0.16067 0.17272 0.26379 0.363781000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - D12 D2 D13 D14 R9 - 1 0.51147 -0.50469 0.46949 0.46720 0.15372 - R1 D11 A2 D8 D5 - 1 -0.05813 -0.05572 -0.05547 -0.05531 -0.05252 - RFO step: Lambda0=2.819575771D-06 Lambda=-9.28423756D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.827 - New curvilinear step failed, DQL= 6.26D+00 SP=-1.39D-01. - ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.26D+00 SP=-1.30D-01. - ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.26D+00 SP=-1.21D-01. - ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.27D+00 SP=-1.18D-01. - ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.27D+00 SP=-1.22D-01. - ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.27D+00 SP=-1.26D-01. - ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.27D+00 SP=-1.30D-01. - ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.28D+00 SP=-1.34D-01. - ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.28D+00 SP=-1.38D-01. - ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.28D+00 SP=-7.45D-03. - ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00765149 RMS(Int)= 0.79755083 XScale= 0.05117994 - RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00153030 RMS(Int)= 0.03855332 XScale= 12.22906717 - RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00153025 RMS(Int)= 0.79267301 XScale= 0.05115741 - RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00146904 RMS(Int)= 0.79267531 XScale= 0.05115743 - RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00029381 RMS(Int)= 0.78527248 XScale= 0.05121564 - RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00005876 RMS(Int)= 0.03842757 XScale= 4.77917905 - RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00005876 RMS(Int)= 0.77777851 XScale= 0.05170695 - RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00005867 RMS(Int)= 0.77774793 XScale= 0.05170898 - RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00001173 RMS(Int)= 0.03900337 XScale= 3.04899975 - RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00001173 RMS(Int)= 0.04662726 XScale= 1.24013180 - RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00001173 RMS(Int)= 0.73109037 XScale= 0.05499064 - RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00001172 RMS(Int)= 0.73099050 XScale= 0.05499811 - RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000234 RMS(Int)= 0.05556663 XScale= 0.87402754 - RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.04781206 XScale= 1.16757648 - RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.04922393 XScale= 1.09486047 - RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.05092047 XScale= 1.02198305 - RedQX1 iteration 10 Try 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.05297824 XScale= 0.94894512 - RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.05297815 XScale= 0.94894793 - RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.05129975 XScale= 1.00740767 - RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00033252 XScale= 0.00831322 - RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006699 XScale= 0.04129705 - RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001369 XScale= 0.20621625 - RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 XScale= 1.03081247 - B after Tr= -0.000000 0.000000 0.000000 - Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.46951 -0.00110 0.00000 -0.02107 -0.00086 2.46865 - R2 7.87855 -0.00402 0.00000 0.00000 0.00000 7.87855 - R3 9.53626 -0.00262 0.00000 0.00000 0.00000 9.53626 - R4 7.73759 -0.00763 0.00000 0.00000 0.00000 7.73759 - R5 8.75553 -0.00034 0.00000 0.00000 0.00000 8.75553 - R6 5.57225 0.00514 0.00000 0.00000 0.00000 5.57225 - R7 6.95447 0.01133 0.00000 0.00000 0.00000 6.95447 - R8 1.83024 0.00427 0.00000 0.00000 0.00000 1.83024 - R9 4.18804 0.00258 0.00000 0.26454 0.01117 4.19921 - R10 2.89158 -0.00189 0.00000 0.00289 0.00012 2.89170 - R11 2.06224 0.00130 0.00000 0.00000 0.00000 2.06224 - R12 2.05787 -0.00064 0.00000 0.00000 0.00000 2.05787 - R13 2.05849 -0.00000 0.00000 0.00000 0.00000 2.05849 - R14 4.12024 0.00108 0.00000 0.00000 0.00000 4.12024 - R15 4.12258 -0.00061 0.00000 0.00000 0.00000 4.12258 - R16 8.67467 -0.00122 0.00000 0.00000 0.00000 8.67467 - R17 2.06420 0.00109 0.00000 0.00547 0.00023 2.06443 - R18 2.05165 0.00090 0.00000 -0.00882 -0.00037 2.05128 - R19 2.04130 0.00210 0.00000 0.00776 0.00033 2.04164 - R20 3.32586 -0.00037 0.00000 0.00000 0.00000 3.32586 - R21 3.32182 -0.00007 0.00000 0.00000 0.00000 3.32182 - R22 4.83092 -0.00135 0.00000 0.00000 0.00000 4.83092 - R23 4.81225 -0.00288 0.00000 0.00000 0.00000 4.81225 - R24 10.08540 0.00192 0.00000 0.00000 0.00000 10.08540 - R25 3.32589 -0.00041 0.00000 0.00000 0.00000 3.32589 - R26 4.77121 0.00225 0.00000 0.00000 0.00000 4.77121 - R27 5.83108 0.00016 0.00000 0.00000 0.00000 5.83108 - R28 8.74114 0.00496 0.00000 0.00000 0.00000 8.74114 - R29 5.82590 0.00290 0.00000 0.00000 0.00000 5.82590 - R30 4.78429 0.00195 0.00000 0.00000 0.00000 4.78429 - R31 9.74998 -0.00457 0.00000 0.00000 0.00000 9.74998 - R32 3.35106 -0.00026 0.00000 0.00000 0.00000 3.35106 - R33 5.57799 0.00917 0.00000 0.00000 0.00000 5.57799 - R34 7.08656 -0.00605 0.00000 0.00000 0.00000 7.08656 - A1 1.94772 -0.01299 0.00000 0.01979 0.00083 1.94855 - A2 1.19568 0.00176 0.00000 -0.06822 -0.00289 1.19280 - A3 1.94800 -0.00169 0.00000 -0.00054 -0.00002 1.94798 - A4 1.94295 0.00112 0.00000 0.00288 0.00012 1.94307 - A5 1.93441 0.00205 0.00000 -0.00236 -0.00010 1.93431 - A6 1.87887 -0.00074 0.00000 -0.00000 0.00000 1.87887 - A7 1.87515 -0.00092 0.00000 -0.00000 0.00000 1.87515 - A8 1.88139 0.00009 0.00000 0.00000 0.00000 1.88139 - A9 1.94417 0.00142 0.00000 -0.00497 -0.00021 1.94396 - A10 1.95300 0.00028 0.00000 0.00309 0.00013 1.95313 - A11 2.20078 -0.00818 0.00000 0.00875 0.00037 2.20115 - A12 1.90264 -0.00157 0.00000 0.00227 0.00010 1.90274 - A13 1.65685 0.00364 0.00000 0.03357 0.00142 1.65827 - A14 1.77295 0.00504 0.00000 -0.04050 -0.00171 1.77124 - A15 3.13709 0.00491 0.00000 0.10640 0.00448 3.14158 - D1 -1.65320 0.00554 0.00000 -0.03166 -0.00134 -1.65454 - D2 2.71241 -0.00798 0.00000 0.00113 0.15836 2.87077 - D3 1.08701 -0.00073 0.00000 0.00476 0.00020 1.08721 - D4 -1.04779 0.00007 0.00000 0.00320 0.00014 -1.04766 - D5 3.06916 -0.00019 0.00000 0.05498 0.00232 3.07148 - D6 -1.01290 0.00060 0.00000 0.00315 0.00013 -1.01277 - D7 3.13548 0.00140 0.00000 0.00159 0.00007 3.13555 - D8 0.96925 0.00114 0.00000 0.05337 0.00225 0.97150 - D9 -3.10681 -0.00163 0.00000 0.00282 0.00012 -3.10669 - D10 1.04158 -0.00083 0.00000 0.00126 0.00005 1.04163 - D11 -1.12465 -0.00110 0.00000 0.05303 0.00224 -1.12241 - D12 1.82675 -0.00318 0.00000 -0.05188 -0.16050 1.66625 - D13 -2.34349 -0.00239 0.00000 -0.02355 -0.15930 -2.50279 - D14 -0.41354 -0.00225 0.00000 -0.01962 -0.15914 -0.57268 - Item Value Threshold Converged? - Maximum Force 0.001627 0.000450 NO - RMS Force 0.000534 0.000300 NO - Maximum Displacement 0.010041 0.001800 NO - RMS Displacement 0.001614 0.001200 NO - Predicted change in Energy=-3.271794D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:10:58 2019, MaxMem= 671088640 cpu: 2.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.892135 0.483140 -0.013962 - 2 8 0 2.005796 -0.587289 0.726184 - 3 6 0 -2.263372 0.285333 0.258899 - 4 6 0 -1.047674 -0.264984 -0.489970 - 5 1 0 -3.138532 0.352111 -0.389601 - 6 1 0 -2.068017 1.281329 0.653495 - 7 1 0 -2.526415 -0.359053 1.096848 - 8 1 0 -0.754366 0.393055 -1.311188 - 9 1 0 -1.230238 -1.260491 -0.882298 - 10 1 0 2.171242 0.317743 -0.926530 - 11 1 0 -0.048757 -0.370411 -0.092119 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.306352 0.000000 - 3 C 4.169151 4.382422 0.000000 - 4 C 3.070627 3.302513 1.530221 0.000000 - 5 H 5.046373 5.347108 1.091291 2.182331 0.000000 - 6 H 4.094558 4.482518 1.088980 2.177084 1.759972 - 7 H 4.633225 4.553068 1.089305 2.171064 1.757832 - 8 H 2.948707 3.567976 2.180339 1.092448 2.556413 - 9 H 3.680145 3.675913 2.181575 1.085489 2.546532 - 10 H 0.968523 1.891539 4.590435 3.300239 5.336963 - 11 H 2.121726 2.222126 2.336180 1.080387 3.187043 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759984 0.000000 - 8 H 2.524815 3.082931 0.000000 - 9 H 3.085674 2.531736 1.773306 0.000000 - 10 H 4.625613 5.159467 2.951748 3.750046 0.000000 - 11 H 2.713226 2.748193 1.602152 1.677058 2.469452 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 9.10D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.751552 -0.471650 -0.386177 - 2 8 0 1.964455 0.699051 0.152975 - 3 6 0 -2.361876 0.206318 -0.342707 - 4 6 0 -1.177378 -0.253932 0.509767 - 5 1 0 -3.281988 -0.310415 -0.064684 - 6 1 0 -2.184832 0.019153 -1.400772 - 7 1 0 -2.536852 1.274250 -0.218250 - 8 1 0 -0.971698 -1.317020 0.364912 - 9 1 0 -1.341540 -0.066133 1.566208 - 10 1 0 1.973940 -1.191175 0.222809 - 11 1 0 -0.149555 0.057819 0.393037 - --------------------------------------------------------------------- - Rotational constants (GHZ): 17.0718630 2.1592947 2.1065596 - Leave Link 202 at Thu May 23 12:10:58 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.3503948935 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:10:58 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.15D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:10:58 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:10:58 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23881.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999996 -0.002885 -0.000027 0.000269 Ang= -0.33 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - Leave Link 401 at Thu May 23 12:10:58 2019, MaxMem= 671088640 cpu: 2.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.696338450411 - DIIS: error= 1.64D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.696338450411 IErMin= 1 ErrMin= 1.64D-04 - ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 3.24D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.995 Goal= None Shift= 0.000 - Gap= 0.980 Goal= None Shift= 0.000 - RMSDP=1.33D-05 MaxDP=4.66D-04 OVMax= 1.79D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -230.696352785405 Delta-E= -0.000014334994 Rises=F Damp=F - DIIS: error= 6.12D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.696352785405 IErMin= 2 ErrMin= 6.12D-05 - ErrMax= 6.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 3.24D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.209D+00 0.121D+01 - Coeff: -0.209D+00 0.121D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=4.60D-06 MaxDP=1.57D-04 DE=-1.43D-05 OVMax= 7.68D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -230.696354119444 Delta-E= -0.000001334039 Rises=F Damp=F - DIIS: error= 2.16D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.696354119444 IErMin= 3 ErrMin= 2.16D-05 - ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-07 BMatP= 1.92D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.618D-01 0.249D+00 0.813D+00 - Coeff: -0.618D-01 0.249D+00 0.813D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.33D-06 MaxDP=5.48D-05 DE=-1.33D-06 OVMax= 2.09D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -230.696354205707 Delta-E= -0.000000086263 Rises=F Damp=F - DIIS: error= 1.98D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.696354205707 IErMin= 4 ErrMin= 1.98D-05 - ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-07 BMatP= 3.01D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.219D-01-0.199D+00 0.551D+00 0.626D+00 - Coeff: 0.219D-01-0.199D+00 0.551D+00 0.626D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=8.50D-07 MaxDP=3.03D-05 DE=-8.63D-08 OVMax= 1.59D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.696354283485 Delta-E= -0.000000077779 Rises=F Damp=F - DIIS: error= 9.43D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.696354283485 IErMin= 5 ErrMin= 9.43D-06 - ErrMax= 9.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 2.84D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.111D-01-0.600D-01-0.140D-01 0.470D-01 0.102D+01 - Coeff: 0.111D-01-0.600D-01-0.140D-01 0.470D-01 0.102D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=5.81D-07 MaxDP=2.39D-05 DE=-7.78D-08 OVMax= 1.70D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.696354304849 Delta-E= -0.000000021363 Rises=F Damp=F - DIIS: error= 6.99D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.696354304849 IErMin= 6 ErrMin= 6.99D-06 - ErrMax= 6.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-09 BMatP= 1.41D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.364D-02 0.468D-01-0.179D+00-0.202D+00 0.272D+00 0.106D+01 - Coeff: -0.364D-02 0.468D-01-0.179D+00-0.202D+00 0.272D+00 0.106D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=5.96D-07 MaxDP=2.56D-05 DE=-2.14D-08 OVMax= 1.95D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.696354320832 Delta-E= -0.000000015984 Rises=F Damp=F - DIIS: error= 5.49D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.696354320832 IErMin= 7 ErrMin= 5.49D-06 - ErrMax= 5.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-09 BMatP= 6.93D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.157D-02 0.565D-02 0.382D-01 0.209D-01-0.301D+00-0.148D+00 - Coeff-Com: 0.139D+01 - Coeff: -0.157D-02 0.565D-02 0.382D-01 0.209D-01-0.301D+00-0.148D+00 - Coeff: 0.139D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=5.58D-07 MaxDP=2.44D-05 DE=-1.60D-08 OVMax= 1.95D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.696354332592 Delta-E= -0.000000011760 Rises=F Damp=F - DIIS: error= 4.27D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.696354332592 IErMin= 8 ErrMin= 4.27D-06 - ErrMax= 4.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 3.07D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.543D-02-0.569D-01 0.162D+00 0.192D+00-0.909D-01-0.888D+00 - Coeff-Com: -0.716D+00 0.239D+01 - Coeff: 0.543D-02-0.569D-01 0.162D+00 0.192D+00-0.909D-01-0.888D+00 - Coeff: -0.716D+00 0.239D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.04D-06 MaxDP=4.59D-05 DE=-1.18D-08 OVMax= 3.66D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.696354347784 Delta-E= -0.000000015192 Rises=F Damp=F - DIIS: error= 2.38D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.696354347784 IErMin= 9 ErrMin= 2.38D-06 - ErrMax= 2.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-10 BMatP= 2.01D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.272D-02-0.224D-01 0.236D-01 0.494D-01 0.155D+00-0.180D+00 - Coeff-Com: -0.109D+01 0.664D+00 0.140D+01 - Coeff: 0.272D-02-0.224D-01 0.236D-01 0.494D-01 0.155D+00-0.180D+00 - Coeff: -0.109D+01 0.664D+00 0.140D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=9.06D-07 MaxDP=4.03D-05 DE=-1.52D-08 OVMax= 3.19D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.696354353573 Delta-E= -0.000000005789 Rises=F Damp=F - DIIS: error= 6.34D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.696354353573 IErMin=10 ErrMin= 6.34D-07 - ErrMax= 6.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 7.08D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.571D-03 0.818D-02-0.371D-01-0.315D-01 0.725D-01 0.174D+00 - Coeff-Com: -0.191D+00-0.384D+00 0.485D+00 0.904D+00 - Coeff: -0.571D-03 0.818D-02-0.371D-01-0.315D-01 0.725D-01 0.174D+00 - Coeff: -0.191D+00-0.384D+00 0.485D+00 0.904D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=2.52D-07 MaxDP=1.13D-05 DE=-5.79D-09 OVMax= 8.85D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.696354353952 Delta-E= -0.000000000379 Rises=F Damp=F - DIIS: error= 1.69D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.696354353952 IErMin=11 ErrMin= 1.69D-07 - ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 1.21D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.361D-03 0.332D-02-0.618D-02-0.444D-02-0.106D-01 0.333D-01 - Coeff-Com: 0.885D-01-0.718D-01-0.134D+00 0.201D-01 0.108D+01 - Coeff: -0.361D-03 0.332D-02-0.618D-02-0.444D-02-0.106D-01 0.333D-01 - Coeff: 0.885D-01-0.718D-01-0.134D+00 0.201D-01 0.108D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=2.97D-08 MaxDP=1.40D-06 DE=-3.79D-10 OVMax= 9.65D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -230.696354353970 Delta-E= -0.000000000017 Rises=F Damp=F - DIIS: error= 8.14D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.696354353970 IErMin=12 ErrMin= 8.14D-08 - ErrMax= 8.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-12 BMatP= 1.36D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.178D-03-0.217D-02 0.661D-02 0.834D-02-0.101D-01-0.367D-01 - Coeff-Com: 0.761D-02 0.963D-01-0.716D-01-0.179D+00-0.147D+00 0.133D+01 - Coeff: 0.178D-03-0.217D-02 0.661D-02 0.834D-02-0.101D-01-0.367D-01 - Coeff: 0.761D-02 0.963D-01-0.716D-01-0.179D+00-0.147D+00 0.133D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.16D-08 MaxDP=5.30D-07 DE=-1.72D-11 OVMax= 3.08D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.696354353972 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 3.43D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.696354353972 IErMin=13 ErrMin= 3.43D-08 - ErrMax= 3.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-13 BMatP= 2.95D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.561D-04-0.523D-03 0.780D-03 0.129D-02 0.858D-03-0.628D-02 - Coeff-Com: -0.132D-01 0.153D-01 0.172D-01-0.676D-02-0.170D+00 0.277D-01 - Coeff-Com: 0.113D+01 - Coeff: 0.561D-04-0.523D-03 0.780D-03 0.129D-02 0.858D-03-0.628D-02 - Coeff: -0.132D-01 0.153D-01 0.172D-01-0.676D-02-0.170D+00 0.277D-01 - Coeff: 0.113D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=2.95D-09 MaxDP=1.66D-07 DE=-2.10D-12 OVMax= 5.63D-07 - - SCF Done: E(UM062X) = -230.696354354 A.U. after 13 cycles - NFock= 13 Conv=0.30D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - = 0.000000000000E+00 - KE= 2.295189061228D+02 PE=-7.796602628443D+02 EE= 2.000946074741D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7542, after 0.7500 - Leave Link 502 at Thu May 23 12:11:36 2019, MaxMem= 671088640 cpu: 542.7 elap: 37.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:11:36 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:11:36 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:11:41 2019, MaxMem= 671088640 cpu: 87.8 elap: 4.4 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 2.02090160D-01-7.93273999D-01 2.67873860D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000610426 0.016188277 0.012327352 - 2 8 0.005117532 -0.000653320 -0.009842394 - 3 6 0.012861433 -0.002468711 0.007348997 - 4 6 0.006791003 -0.000380228 -0.021978683 - 5 1 0.003636904 -0.001285138 -0.001546397 - 6 1 -0.000151041 0.000119320 0.000522275 - 7 1 -0.000401489 0.000604593 0.000683280 - 8 1 -0.013034438 -0.000096891 -0.009461209 - 9 1 -0.007384630 -0.000694916 -0.006744882 - 10 1 0.004439171 -0.012806286 -0.001653987 - 11 1 -0.012484871 0.001473300 0.030345649 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.030345649 RMS 0.009433300 - Leave Link 716 at Thu May 23 12:11:41 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.013413815 RMS 0.003957185 - Search for a saddle point. - Step number 10 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 9 10 - ITU= 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00486 0.00572 0.02725 0.07383 0.08607 - Eigenvalues --- 0.16114 0.17231 0.26366 0.365301000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - D12 D13 D14 D2 R9 - 1 0.49572 0.42672 0.41780 -0.38300 -0.31875 - A15 D5 D11 D8 A13 - 1 -0.24063 -0.14686 -0.14042 -0.13846 -0.10702 - RFO step: Lambda0=1.415820029D-03 Lambda=-1.71113511D-03. - Linear search not attempted -- option 19 set. - New curvilinear step failed, DQL= 6.28D+00 SP=-4.86D-01. - ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.28D+00 SP=-4.89D-01. - ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.28D+00 SP=-4.92D-01. - ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.28D+00 SP=-4.94D-01. - ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.28D+00 SP=-4.97D-01. - ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.28D+00 SP=-4.96D-01. - ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.28D+00 SP=-4.97D-01. - ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.28D+00 SP=-3.80D-03. - ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.28D+00 SP=-4.12D-03. - ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00011198 RMS(Int)= 0.78396816 - Iteration 2 RMS(Cart)= 0.00102087 RMS(Int)= 0.77962157 - Iteration 3 RMS(Cart)= 0.00005582 RMS(Int)= 0.76373514 - Iteration 4 RMS(Cart)= 0.00004660 RMS(Int)= 0.74662157 - Iteration 5 RMS(Cart)= 0.00003924 RMS(Int)= 0.72763850 - Iteration 6 RMS(Cart)= 0.00003336 RMS(Int)= 0.70551673 - Iteration 7 RMS(Cart)= 0.00001466 RMS(Int)= 0.70153493 - Iteration 8 RMS(Cart)= 0.00002060 RMS(Int)= 0.69754752 - Iteration 9 RMS(Cart)= 0.00003291 RMS(Int)= 0.64795968 - Iteration 10 RMS(Cart)= 0.00000836 RMS(Int)= 0.64140956 - Iteration 11 RMS(Cart)= 0.00000704 RMS(Int)= 0.63468058 - Iteration 12 RMS(Cart)= 0.00000628 RMS(Int)= 0.62773994 - Iteration 13 RMS(Cart)= 0.00000561 RMS(Int)= 0.62055184 - Iteration 14 RMS(Cart)= 0.00000500 RMS(Int)= 0.61307645 - Iteration 15 RMS(Cart)= 0.00000462 RMS(Int)= 0.60528448 - Iteration 16 RMS(Cart)= 0.00002584 RMS(Int)= 0.59663595 - Iteration 17 RMS(Cart)= 0.00000516 RMS(Int)= 0.58789039 - Iteration 18 RMS(Cart)= 0.00000374 RMS(Int)= 0.57852426 - Iteration 19 RMS(Cart)= 0.00000408 RMS(Int)= 0.56849105 - Iteration 20 RMS(Cart)= 0.00000420 RMS(Int)= 0.55763757 - Iteration 21 RMS(Cart)= 0.00000457 RMS(Int)= 0.54580827 - Iteration 22 RMS(Cart)= 0.00000503 RMS(Int)= 0.53281059 - Iteration 23 RMS(Cart)= 0.00000565 RMS(Int)= 0.51842174 - Iteration 24 RMS(Cart)= 0.00000643 RMS(Int)= 0.50239049 - Iteration 25 RMS(Cart)= 0.00000742 RMS(Int)= 0.48444988 - Iteration 26 RMS(Cart)= 0.00000864 RMS(Int)= 0.46433986 - Iteration 27 RMS(Cart)= 0.00036418 RMS(Int)= 0.46065064 - Iteration 28 RMS(Cart)= 0.00007462 RMS(Int)= 0.43806265 - Iteration 29 RMS(Cart)= 0.00005755 RMS(Int)= 0.41411391 - Iteration 30 RMS(Cart)= 0.00058406 RMS(Int)= 0.40738716 - Iteration 31 RMS(Cart)= 0.00093359 RMS(Int)= 0.38050824 - Iteration 32 RMS(Cart)= 0.00053007 RMS(Int)= 0.34778948 - Iteration 33 RMS(Cart)= 0.00049126 RMS(Int)= 0.33676132 - Iteration 34 RMS(Cart)= 0.00025682 RMS(Int)= 0.31422528 - Iteration 35 RMS(Cart)= 0.00064055 RMS(Int)= 0.28820980 - New curvilinear step failed, DQL= 1.16D-01 SP=-9.88D-01. - ITry=10 IFail=1 DXMaxC= 2.48D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00236457 RMS(Int)= 0.75719866 XScale= 0.09627517 - RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00047291 RMS(Int)= 0.71649230 XScale= 0.09626952 - RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00009458 RMS(Int)= 0.71649547 XScale= 0.09626997 - RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00001892 RMS(Int)= 0.71635459 XScale= 0.09628728 - Old curvilinear step not converged, using linear step: - SCX= 6.36D-01 DXMaxT= 3.00D-01 SCLim= 1.50D-01 Fact= 2.36D-01 - RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000270 XScale= 9.50099009 - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.46865 -0.00154 0.00000 -0.00688 -0.00152 2.46713 - R2 7.87855 -0.00405 0.00000 0.00000 0.00000 7.87855 - R3 9.53626 -0.00290 0.00000 0.00000 0.00000 9.53626 - R4 7.73759 -0.00811 0.00000 0.00000 0.00000 7.73759 - R5 8.75553 0.00027 0.00000 0.00000 0.00000 8.75553 - R6 5.57225 0.00435 0.00000 0.00000 0.00000 5.57225 - R7 6.95447 0.01200 0.00000 0.00000 0.00000 6.95447 - R8 1.83024 0.00417 0.00000 0.00000 0.00000 1.83024 - R9 4.19921 0.00305 0.00000 0.09319 0.02198 4.22119 - R10 2.89170 -0.00185 0.00000 -0.00089 -0.00021 2.89149 - R11 2.06224 0.00142 0.00000 0.00000 0.00000 2.06224 - R12 2.05787 -0.00070 0.00000 0.00000 0.00000 2.05787 - R13 2.05849 -0.00006 0.00000 0.00000 -0.00000 2.05849 - R14 4.12024 0.00094 0.00000 0.00000 0.00000 4.12024 - R15 4.12258 -0.00053 0.00000 0.00000 0.00000 4.12258 - R16 8.67467 -0.00118 0.00000 0.00000 0.00000 8.67467 - R17 2.06443 0.00149 0.00000 -0.00164 -0.00038 2.06404 - R18 2.05128 0.00045 0.00000 -0.00179 -0.00042 2.05085 - R19 2.04164 0.00254 0.00000 0.00154 0.00037 2.04200 - R20 3.32586 -0.00041 0.00000 0.00000 0.00000 3.32586 - R21 3.32182 0.00008 0.00000 0.00000 0.00000 3.32182 - R22 4.83092 -0.00149 0.00000 0.00000 0.00000 4.83092 - R23 4.81225 -0.00249 0.00000 0.00000 0.00000 4.81225 - R24 10.08540 0.00178 0.00000 0.00000 0.00000 10.08540 - R25 3.32589 -0.00053 0.00000 0.00000 0.00000 3.32589 - R26 4.77121 0.00247 0.00000 0.00000 -0.00000 4.77121 - R27 5.83108 0.00026 0.00000 0.00000 0.00000 5.83108 - R28 8.74114 0.00498 0.00000 0.00000 0.00000 8.74114 - R29 5.82590 0.00256 0.00000 0.00000 0.00000 5.82590 - R30 4.78429 0.00165 0.00000 0.00000 0.00000 4.78429 - R31 9.74998 -0.00428 0.00000 0.00000 0.00000 9.74998 - R32 3.35106 -0.00044 0.00000 0.00000 0.00000 3.35106 - R33 5.57799 0.00877 0.00000 0.00000 0.00000 5.57800 - R34 7.08656 -0.00581 0.00000 0.00000 0.00000 7.08656 - A1 1.94855 -0.01341 0.00000 0.00118 0.00026 1.94881 - A2 1.19280 0.00244 0.00000 -0.02862 -0.00676 1.18603 - A3 1.94798 -0.00159 0.00000 -0.00158 -0.00037 1.94761 - A4 1.94307 0.00139 0.00000 0.00080 0.00019 1.94326 - A5 1.93431 0.00169 0.00000 0.00078 0.00018 1.93449 - A6 1.87887 -0.00082 0.00000 0.00000 -0.00000 1.87887 - A7 1.87515 -0.00084 0.00000 -0.00000 0.00000 1.87515 - A8 1.88139 0.00007 0.00000 -0.00000 0.00000 1.88139 - A9 1.94396 0.00107 0.00000 0.00150 0.00035 1.94431 - A10 1.95313 0.00057 0.00000 0.00161 0.00038 1.95351 - A11 2.20115 -0.00859 0.00000 -0.00143 -0.00034 2.20081 - A12 1.90274 -0.00169 0.00000 0.00234 0.00055 1.90329 - A13 1.65827 0.00472 0.00000 0.00114 0.00027 1.65854 - A14 1.77124 0.00463 0.00000 -0.00493 -0.00116 1.77008 - A15 3.14158 0.00740 0.00000 0.01618 -0.00377 3.13781 - D1 -1.65454 0.00547 0.00000 -0.01422 -0.00336 -1.65790 - D2 2.87077 -0.00835 0.00000 -0.30134 3.14135 -0.27107 - D3 1.08721 -0.00080 0.00000 0.00265 0.00063 1.08783 - D4 -1.04766 0.00021 0.00000 -0.00262 -0.00062 -1.04827 - D5 3.07148 0.00064 0.00000 0.00469 0.00111 3.07259 - D6 -1.01277 0.00037 0.00000 0.00318 0.00075 -1.01202 - D7 3.13555 0.00138 0.00000 -0.00209 -0.00049 3.13506 - D8 0.97150 0.00181 0.00000 0.00522 0.00123 0.97273 - D9 -3.10669 -0.00177 0.00000 0.00213 0.00050 -3.10619 - D10 1.04163 -0.00077 0.00000 -0.00314 -0.00074 1.04089 - D11 -1.12241 -0.00034 0.00000 0.00417 0.00098 -1.12143 - D12 1.66625 -0.00356 0.00000 0.29495 3.14033 -1.47660 - D13 -2.50279 -0.00250 0.00000 0.29724 3.14087 0.63808 - D14 -0.57268 -0.00229 0.00000 0.29911 3.14131 2.56863 - Item Value Threshold Converged? - Maximum Force 0.003884 0.000450 NO - RMS Force 0.001141 0.000300 NO - Maximum Displacement 0.019318 0.001800 NO - RMS Displacement 0.002787 0.001200 NO - Predicted change in Energy= 3.748587D-01 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:11:41 2019, MaxMem= 671088640 cpu: 1.6 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.891360 0.481622 -0.013688 - 2 8 0 2.016019 -0.585102 0.728614 - 3 6 0 -2.264260 0.285544 0.258715 - 4 6 0 -1.049151 -0.264880 -0.490806 - 5 1 0 -3.139336 0.353112 -0.389816 - 6 1 0 -2.068482 1.281213 0.653928 - 7 1 0 -2.527665 -0.359228 1.096254 - 8 1 0 -0.755076 0.393526 -1.311184 - 9 1 0 -1.231737 -1.260062 -0.883331 - 10 1 0 2.170466 0.316649 -0.926332 - 11 1 0 -0.050337 -0.371911 -0.092599 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.305547 0.000000 - 3 C 4.169151 4.393133 0.000000 - 4 C 3.071077 3.314332 1.530110 0.000000 - 5 H 5.046374 5.358061 1.091291 2.181968 0.000000 - 6 H 4.094558 4.491309 1.088980 2.177121 1.759972 - 7 H 4.633225 4.564125 1.089305 2.171097 1.757832 - 8 H 2.948708 3.577353 2.180339 1.092245 2.556413 - 9 H 3.680146 3.688069 2.181576 1.085265 2.546532 - 10 H 0.968523 1.890993 4.590436 3.300575 5.336964 - 11 H 2.122483 2.233757 2.336048 1.080580 3.186834 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759985 0.000000 - 8 H 2.524815 3.082931 0.000000 - 9 H 3.085675 2.531736 1.773307 0.000000 - 10 H 4.625613 5.159467 2.951748 3.750047 0.000000 - 11 H 2.713490 2.747850 1.602342 1.676238 2.470060 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 1.47D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.749003 -0.468054 -0.389203 - 2 8 0 1.973668 0.695893 0.157793 - 3 6 0 -2.364120 0.211422 -0.340701 - 4 6 0 -1.180776 -0.259054 0.507583 - 5 1 0 -3.284647 -0.307875 -0.068896 - 6 1 0 -2.186544 0.035780 -1.400651 - 7 1 0 -2.538650 1.278011 -0.204645 - 8 1 0 -0.975099 -1.320267 0.350985 - 9 1 0 -1.345040 -0.082443 1.565708 - 10 1 0 1.970683 -1.194321 0.211988 - 11 1 0 -0.152690 0.054201 0.395492 - --------------------------------------------------------------------- - Rotational constants (GHZ): 17.0959366 2.1529364 2.1008148 - Leave Link 202 at Thu May 23 12:11:41 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.3027689829 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:11:41 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.15D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:11:41 2019, MaxMem= 671088640 cpu: 5.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:11:41 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23881.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999988 -0.004796 -0.000059 0.000513 Ang= -0.55 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - Leave Link 401 at Thu May 23 12:11:42 2019, MaxMem= 671088640 cpu: 2.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.696367891870 - DIIS: error= 3.18D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.696367891870 IErMin= 1 ErrMin= 3.18D-04 - ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 1.05D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.995 Goal= None Shift= 0.000 - Gap= 0.980 Goal= None Shift= 0.000 - RMSDP=2.40D-05 MaxDP=8.72D-04 OVMax= 3.37D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -230.696416274668 Delta-E= -0.000048382799 Rises=F Damp=F - DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.696416274668 IErMin= 2 ErrMin= 1.18D-04 - ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-06 BMatP= 1.05D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 - Coeff-Com: -0.224D+00 0.122D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.223D+00 0.122D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=8.63D-06 MaxDP=2.96D-04 DE=-4.84D-05 OVMax= 1.45D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.696420947279 Delta-E= -0.000004672611 Rises=F Damp=F - DIIS: error= 3.70D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.696420947279 IErMin= 3 ErrMin= 3.70D-05 - ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-07 BMatP= 6.60D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.484D-01 0.161D+00 0.888D+00 - Coeff: -0.484D-01 0.161D+00 0.888D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=2.43D-06 MaxDP=9.69D-05 DE=-4.67D-06 OVMax= 4.08D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -230.696421241460 Delta-E= -0.000000294180 Rises=F Damp=F - DIIS: error= 3.20D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.696421241460 IErMin= 4 ErrMin= 3.20D-05 - ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-07 BMatP= 7.77D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.222D-01-0.189D+00 0.574D+00 0.593D+00 - Coeff: 0.222D-01-0.189D+00 0.574D+00 0.593D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.44D-06 MaxDP=5.57D-05 DE=-2.94D-07 OVMax= 2.80D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.696421467110 Delta-E= -0.000000225650 Rises=F Damp=F - DIIS: error= 1.82D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.696421467110 IErMin= 5 ErrMin= 1.82D-05 - ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-08 BMatP= 7.77D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.142D-01-0.800D-01 0.297D-01 0.131D+00 0.905D+00 - Coeff: 0.142D-01-0.800D-01 0.297D-01 0.131D+00 0.905D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.03D-06 MaxDP=4.36D-05 DE=-2.26D-07 OVMax= 3.01D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.696421540202 Delta-E= -0.000000073092 Rises=F Damp=F - DIIS: error= 1.38D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.696421540202 IErMin= 6 ErrMin= 1.38D-05 - ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-08 BMatP= 5.79D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.320D-02 0.423D-01-0.196D+00-0.188D+00 0.268D+00 0.108D+01 - Coeff: -0.320D-02 0.423D-01-0.196D+00-0.188D+00 0.268D+00 0.108D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.18D-06 MaxDP=4.91D-05 DE=-7.31D-08 OVMax= 3.85D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.696421601971 Delta-E= -0.000000061770 Rises=F Damp=F - DIIS: error= 1.07D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.696421601971 IErMin= 7 ErrMin= 1.07D-05 - ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 2.72D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.224D-02 0.105D-01 0.336D-01 0.115D-02-0.276D+00-0.176D+00 - Coeff-Com: 0.141D+01 - Coeff: -0.224D-02 0.105D-01 0.336D-01 0.115D-02-0.276D+00-0.176D+00 - Coeff: 0.141D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.10D-06 MaxDP=4.78D-05 DE=-6.18D-08 OVMax= 3.85D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.696421647007 Delta-E= -0.000000045036 Rises=F Damp=F - DIIS: error= 8.33D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.696421647007 IErMin= 8 ErrMin= 8.33D-06 - ErrMax= 8.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-09 BMatP= 1.15D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.526D-02-0.533D-01 0.178D+00 0.182D+00-0.117D+00-0.867D+00 - Coeff-Com: -0.541D+00 0.221D+01 - Coeff: 0.526D-02-0.533D-01 0.178D+00 0.182D+00-0.117D+00-0.867D+00 - Coeff: -0.541D+00 0.221D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.89D-06 MaxDP=8.21D-05 DE=-4.50D-08 OVMax= 6.64D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.696421701255 Delta-E= -0.000000054248 Rises=F Damp=F - DIIS: error= 4.85D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.696421701255 IErMin= 9 ErrMin= 4.85D-06 - ErrMax= 4.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-09 BMatP= 7.60D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.388D-02-0.317D-01 0.500D-01 0.785D-01 0.141D+00-0.237D+00 - Coeff-Com: -0.123D+01 0.834D+00 0.139D+01 - Coeff: 0.388D-02-0.317D-01 0.500D-01 0.785D-01 0.141D+00-0.237D+00 - Coeff: -0.123D+01 0.834D+00 0.139D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.85D-06 MaxDP=8.11D-05 DE=-5.42D-08 OVMax= 6.53D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.696421725283 Delta-E= -0.000000024028 Rises=F Damp=F - DIIS: error= 1.28D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.696421725283 IErMin=10 ErrMin= 1.28D-06 - ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-10 BMatP= 2.99D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.617D-03 0.802D-02-0.389D-01-0.290D-01 0.561D-01 0.180D+00 - Coeff-Com: -0.147D+00-0.373D+00 0.333D+00 0.101D+01 - Coeff: -0.617D-03 0.802D-02-0.389D-01-0.290D-01 0.561D-01 0.180D+00 - Coeff: -0.147D+00-0.373D+00 0.333D+00 0.101D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=5.22D-07 MaxDP=2.30D-05 DE=-2.40D-08 OVMax= 1.83D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.696421726779 Delta-E= -0.000000001497 Rises=F Damp=F - DIIS: error= 2.87D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.696421726779 IErMin=11 ErrMin= 2.87D-07 - ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 3.62D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.315D-03 0.260D-02-0.391D-02-0.191D-02-0.124D-01 0.207D-01 - Coeff-Com: 0.779D-01-0.324D-01-0.126D+00-0.742D-01 0.115D+01 - Coeff: -0.315D-03 0.260D-02-0.391D-02-0.191D-02-0.124D-01 0.207D-01 - Coeff: 0.779D-01-0.324D-01-0.126D+00-0.742D-01 0.115D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=4.77D-08 MaxDP=2.17D-06 DE=-1.50D-09 OVMax= 1.53D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.696421726817 Delta-E= -0.000000000037 Rises=F Damp=F - DIIS: error= 1.20D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.696421726817 IErMin=12 ErrMin= 1.20D-07 - ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-12 BMatP= 3.54D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.141D-03-0.162D-02 0.537D-02 0.609D-02-0.694D-02-0.274D-01 - Coeff-Com: 0.143D-03 0.740D-01-0.370D-01-0.156D+00-0.994D-01 0.124D+01 - Coeff: 0.141D-03-0.162D-02 0.537D-02 0.609D-02-0.694D-02-0.274D-01 - Coeff: 0.143D-03 0.740D-01-0.370D-01-0.156D+00-0.994D-01 0.124D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=1.40D-08 MaxDP=5.79D-07 DE=-3.73D-11 OVMax= 3.14D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.696421726825 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 5.49D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.696421726825 IErMin=13 ErrMin= 5.49D-08 - ErrMax= 5.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 6.78D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.919D-04-0.875D-03 0.189D-02 0.233D-02-0.317D-05-0.105D-01 - Coeff-Com: -0.153D-01 0.275D-01 0.116D-01-0.283D-01-0.231D+00 0.352D+00 - Coeff-Com: 0.891D+00 - Coeff: 0.919D-04-0.875D-03 0.189D-02 0.233D-02-0.317D-05-0.105D-01 - Coeff: -0.153D-01 0.275D-01 0.116D-01-0.283D-01-0.231D+00 0.352D+00 - Coeff: 0.891D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=4.34D-09 MaxDP=2.24D-07 DE=-8.41D-12 OVMax= 8.10D-07 - - SCF Done: E(UM062X) = -230.696421727 A.U. after 13 cycles - NFock= 13 Conv=0.43D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - = 0.000000000000E+00 - KE= 2.295207854921D+02 PE=-7.795656033475D+02 EE= 2.000456271457D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7542, after 0.7500 - Leave Link 502 at Thu May 23 12:12:19 2019, MaxMem= 671088640 cpu: 536.8 elap: 37.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:12:19 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:12:19 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:12:24 2019, MaxMem= 671088640 cpu: 101.4 elap: 5.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.97792434D-01-7.97188088D-01 2.60157365D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000380694 0.016724967 0.011923033 - 2 8 0.005067851 -0.001246025 -0.009453285 - 3 6 0.012792260 -0.002478347 0.007308601 - 4 6 0.007033014 -0.000410682 -0.021690698 - 5 1 0.003615227 -0.001274266 -0.001527956 - 6 1 -0.000138988 0.000114742 0.000516059 - 7 1 -0.000391366 0.000598859 0.000678372 - 8 1 -0.013013520 -0.000030548 -0.009542980 - 9 1 -0.007495532 -0.000796276 -0.006863200 - 10 1 0.004563295 -0.012759057 -0.001677554 - 11 1 -0.012412936 0.001556632 0.030329608 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.030329608 RMS 0.009418563 - Leave Link 716 at Thu May 23 12:12:24 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.013327626 RMS 0.003942581 - Search for a saddle point. - Step number 11 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 10 11 - ITU= 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- 0.00197 0.00820 0.01028 0.07024 0.07460 - Eigenvalues --- 0.15745 0.16506 0.26686 0.346691000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - D14 D12 D13 D2 R9 - 1 0.51109 0.50898 0.50370 -0.39658 0.18594 - A1 A15 R1 A11 A2 - 1 -0.13111 -0.05387 -0.05247 0.05126 -0.04502 - Eigenvalue 1 is 1.97D-03 should be less than 0.000000 Eigenvector: - D14 D12 D13 D2 R9 - 1 0.51109 0.50898 0.50370 -0.39658 0.18594 - A1 A15 R1 A11 A2 - 1 -0.13111 -0.05387 -0.05247 0.05126 -0.04502 - RFO step: Lambda0=2.217106441D-03 Lambda=-2.84639953D-03. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.03914214 RMS(Int)= 0.05994491 - Iteration 2 RMS(Cart)= 0.00836511 RMS(Int)= 0.01294051 - Iteration 3 RMS(Cart)= 0.00219470 RMS(Int)= 0.00546505 - Iteration 4 RMS(Cart)= 0.00018654 RMS(Int)= 0.00546298 - Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00546298 - Iteration 1 RMS(Cart)= 0.00190863 RMS(Int)= 0.00114216 - Iteration 2 RMS(Cart)= 0.00093457 RMS(Int)= 0.00125952 - Iteration 3 RMS(Cart)= 0.00056959 RMS(Int)= 0.00141943 - Iteration 4 RMS(Cart)= 0.00035354 RMS(Int)= 0.00154354 - Iteration 5 RMS(Cart)= 0.00022056 RMS(Int)= 0.00162976 - Iteration 6 RMS(Cart)= 0.00013804 RMS(Int)= 0.00168754 - Iteration 7 RMS(Cart)= 0.00008668 RMS(Int)= 0.00172577 - Iteration 8 RMS(Cart)= 0.00005463 RMS(Int)= 0.00175101 - Iteration 9 RMS(Cart)= 0.00003459 RMS(Int)= 0.00176771 - Iteration 10 RMS(Cart)= 0.00002202 RMS(Int)= 0.00177880 - Iteration 11 RMS(Cart)= 0.00001411 RMS(Int)= 0.00178623 - Iteration 12 RMS(Cart)= 0.00000912 RMS(Int)= 0.00179123 - Iteration 13 RMS(Cart)= 0.00000595 RMS(Int)= 0.00179462 - Iteration 14 RMS(Cart)= 0.00000393 RMS(Int)= 0.00179695 - Iteration 15 RMS(Cart)= 0.00000264 RMS(Int)= 0.00179856 - Iteration 16 RMS(Cart)= 0.00000180 RMS(Int)= 0.00179967 - Iteration 17 RMS(Cart)= 0.00000125 RMS(Int)= 0.00180046 - Iteration 18 RMS(Cart)= 0.00000089 RMS(Int)= 0.00180102 - ITry= 1 IFail=0 DXMaxC= 2.44D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.46713 -0.00087 0.00000 -0.04127 -0.04032 2.42681 - R2 7.87855 -0.00408 0.00000 0.00000 -0.00000 7.87855 - R3 9.53626 -0.00293 0.00000 0.00000 -0.00000 9.53626 - R4 7.73759 -0.00813 0.00000 0.00000 0.00000 7.73760 - R5 8.75553 0.00025 0.00000 0.00000 -0.00000 8.75552 - R6 5.57225 0.00428 0.00000 0.00000 -0.00000 5.57225 - R7 6.95447 0.01198 0.00000 0.00000 -0.00000 6.95447 - R8 1.83024 0.00415 0.00000 0.00000 -0.00000 1.83024 - R9 4.22119 0.00295 0.00000 0.07851 0.08019 4.30138 - R10 2.89149 -0.00183 0.00000 0.00730 0.00161 2.89310 - R11 2.06224 0.00143 0.00000 0.00000 0.00000 2.06224 - R12 2.05787 -0.00071 0.00000 0.00000 -0.00000 2.05787 - R13 2.05849 -0.00007 0.00000 0.00000 -0.00000 2.05849 - R14 4.12024 0.00094 0.00000 0.00000 0.00000 4.12024 - R15 4.12258 -0.00052 0.00000 0.00000 0.00000 4.12258 - R16 8.67467 -0.00115 0.00000 0.00000 -0.00000 8.67467 - R17 2.06404 0.00154 0.00000 0.03024 0.03144 2.09548 - R18 2.05085 0.00052 0.00000 -0.03302 -0.02962 2.02123 - R19 2.04200 0.00249 0.00000 0.01235 0.01364 2.05564 - R20 3.32586 -0.00041 0.00000 0.00000 -0.00000 3.32586 - R21 3.32182 0.00008 0.00000 0.00000 -0.00000 3.32182 - R22 4.83092 -0.00148 0.00000 0.00000 0.00000 4.83092 - R23 4.81225 -0.00248 0.00000 0.00000 -0.00000 4.81224 - R24 10.08540 0.00179 0.00000 0.00000 -0.00000 10.08540 - R25 3.32589 -0.00053 0.00000 0.00000 0.00000 3.32589 - R26 4.77121 0.00246 0.00000 0.00000 -0.00000 4.77121 - R27 5.83108 0.00028 0.00000 0.00000 -0.00000 5.83108 - R28 8.74114 0.00499 0.00000 0.00000 -0.00000 8.74114 - R29 5.82590 0.00256 0.00000 0.00000 -0.00000 5.82590 - R30 4.78429 0.00163 0.00000 0.00000 0.00000 4.78429 - R31 9.74998 -0.00424 0.00000 0.00000 -0.00000 9.74998 - R32 3.35106 -0.00039 0.00000 0.00000 -0.00000 3.35106 - R33 5.57800 0.00876 0.00000 0.00000 -0.00000 5.57799 - R34 7.08656 -0.00574 0.00000 0.00000 0.00000 7.08656 - A1 1.94881 -0.01333 0.00000 -0.00511 -0.02070 1.92811 - A2 1.18603 0.00238 0.00000 0.04114 0.05324 1.23927 - A3 1.94761 -0.00155 0.00000 0.00070 0.00067 1.94828 - A4 1.94326 0.00138 0.00000 0.01125 0.01084 1.95410 - A5 1.93449 0.00167 0.00000 -0.01202 -0.01163 1.92287 - A6 1.87887 -0.00082 0.00000 -0.00000 -0.00000 1.87887 - A7 1.87515 -0.00084 0.00000 -0.00000 -0.00000 1.87515 - A8 1.88139 0.00008 0.00000 0.00000 0.00000 1.88139 - A9 1.94431 0.00104 0.00000 -0.02176 -0.01844 1.92587 - A10 1.95351 0.00054 0.00000 0.01394 0.01598 1.96949 - A11 2.20081 -0.00856 0.00000 0.01488 -0.01799 2.18282 - A12 1.90329 -0.00173 0.00000 0.00183 -0.00146 1.90183 - A13 1.65854 0.00477 0.00000 0.10366 0.11716 1.77570 - A14 1.77008 0.00466 0.00000 -0.10607 -0.08977 1.68031 - A15 3.13781 -0.00724 0.00000 -0.22159 -0.21658 2.92123 - D1 -1.65790 0.00561 0.00000 0.00397 -0.01034 -1.66824 - D2 -0.27107 -0.00831 0.00000 0.25417 0.25841 -0.01266 - D3 1.08783 -0.00085 0.00000 0.01598 0.01514 1.10297 - D4 -1.04827 0.00026 0.00000 0.01937 0.01910 -1.02918 - D5 3.07259 0.00064 0.00000 0.15595 0.15437 -3.05623 - D6 -1.01202 0.00031 0.00000 0.00778 0.00715 -1.00487 - D7 3.13506 0.00142 0.00000 0.01117 0.01111 -3.13702 - D8 0.97273 0.00181 0.00000 0.14775 0.14638 1.11912 - D9 -3.10619 -0.00182 0.00000 0.00836 0.00783 -3.09836 - D10 1.04089 -0.00071 0.00000 0.01175 0.01178 1.05267 - D11 -1.12143 -0.00033 0.00000 0.14833 0.14705 -0.97438 - D12 -1.47660 -0.00359 0.00000 -0.32262 -0.31819 -1.79479 - D13 0.63808 -0.00252 0.00000 -0.25011 -0.24371 0.39438 - D14 2.56863 -0.00234 0.00000 -0.24045 -0.23861 2.33002 - Item Value Threshold Converged? - Maximum Force 0.003719 0.000450 NO - RMS Force 0.001094 0.000300 NO - Maximum Displacement 0.244394 0.001800 NO - RMS Displacement 0.039039 0.001200 NO - Predicted change in Energy=-1.654737D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:12:25 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.891047 0.495594 -0.011838 - 2 8 0 2.060058 -0.557433 0.703545 - 3 6 0 -2.264941 0.296780 0.252826 - 4 6 0 -1.052361 -0.269333 -0.490823 - 5 1 0 -3.138940 0.366068 -0.396975 - 6 1 0 -2.070289 1.291243 0.651612 - 7 1 0 -2.529484 -0.350835 1.087808 - 8 1 0 -0.753129 0.410550 -1.314132 - 9 1 0 -1.229774 -1.244635 -0.892486 - 10 1 0 2.171786 0.333723 -0.924537 - 11 1 0 -0.092169 -0.501239 -0.035244 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.284213 0.000000 - 3 C 4.169151 4.431528 0.000000 - 4 C 3.078667 3.346142 1.530964 0.000000 - 5 H 5.046374 5.393846 1.091291 2.183199 0.000000 - 6 H 4.094559 4.525491 1.088980 2.185574 1.759971 - 7 H 4.633224 4.610232 1.089304 2.163473 1.757831 - 8 H 2.948707 3.594722 2.180339 1.108882 2.556414 - 9 H 3.680145 3.720558 2.181576 1.069590 2.546530 - 10 H 0.968523 1.859380 4.590435 3.308611 5.336963 - 11 H 2.219768 2.276191 2.332543 1.087796 3.188399 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759985 0.000000 - 8 H 2.524813 3.082931 0.000000 - 9 H 3.085674 2.531737 1.773306 0.000000 - 10 H 4.625613 5.159467 2.951747 3.750047 0.000000 - 11 H 2.756397 2.687819 1.704048 1.606751 2.571672 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 3.09D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.742627 -0.467868 -0.383531 - 2 8 0 2.005389 0.674538 0.140937 - 3 6 0 -2.372883 0.197966 -0.351055 - 4 6 0 -1.191560 -0.237983 0.519734 - 5 1 0 -3.291849 -0.319496 -0.070606 - 6 1 0 -2.193703 0.003601 -1.407461 - 7 1 0 -2.551259 1.266246 -0.234674 - 8 1 0 -0.979179 -1.315949 0.369728 - 9 1 0 -1.354574 -0.057435 1.561297 - 10 1 0 1.966274 -1.182246 0.231028 - 11 1 0 -0.193176 0.192017 0.479365 - --------------------------------------------------------------------- - Rotational constants (GHZ): 17.3846653 2.1274960 2.0840282 - Leave Link 202 at Thu May 23 12:12:25 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.4262075075 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:12:25 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.18D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:12:25 2019, MaxMem= 671088640 cpu: 5.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:12:25 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23881.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999936 0.011216 -0.000153 0.001417 Ang= 1.30 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.640224990968 - Leave Link 401 at Thu May 23 12:12:26 2019, MaxMem= 671088640 cpu: 15.9 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.695779735588 - DIIS: error= 3.30D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.695779735588 IErMin= 1 ErrMin= 3.30D-03 - ErrMax= 3.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-03 BMatP= 9.40D-03 - IDIUse=3 WtCom= 9.67D-01 WtEn= 3.30D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.999 Goal= None Shift= 0.000 - Gap= 0.977 Goal= None Shift= 0.000 - GapD= 0.977 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.13D-04 MaxDP=5.49D-03 OVMax= 1.29D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.698259149218 Delta-E= -0.002479413631 Rises=F Damp=F - DIIS: error= 5.68D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.698259149218 IErMin= 2 ErrMin= 5.68D-04 - ErrMax= 5.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 9.40D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.68D-03 - Coeff-Com: -0.672D-01 0.107D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.668D-01 0.107D+01 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=5.32D-05 MaxDP=1.50D-03 DE=-2.48D-03 OVMax= 4.05D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.698367511419 Delta-E= -0.000108362200 Rises=F Damp=F - DIIS: error= 4.49D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.698367511419 IErMin= 3 ErrMin= 4.49D-04 - ErrMax= 4.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-04 BMatP= 2.91D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.49D-03 - Coeff-Com: -0.477D-01 0.443D+00 0.605D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.475D-01 0.441D+00 0.607D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.85D-05 MaxDP=8.83D-04 DE=-1.08D-04 OVMax= 3.31D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.698393296189 Delta-E= -0.000025784770 Rises=F Damp=F - DIIS: error= 2.84D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.698393296189 IErMin= 4 ErrMin= 2.84D-04 - ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-05 BMatP= 1.46D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 - Coeff-Com: -0.963D-02-0.132D-01 0.322D+00 0.701D+00 - Coeff-En: 0.000D+00 0.000D+00 0.526D-02 0.995D+00 - Coeff: -0.961D-02-0.132D-01 0.321D+00 0.702D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=9.48D-06 MaxDP=3.23D-04 DE=-2.58D-05 OVMax= 1.18D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -230.698412473286 Delta-E= -0.000019177097 Rises=F Damp=F - DIIS: error= 8.43D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.698412473286 IErMin= 1 ErrMin= 8.43D-05 - ErrMax= 8.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-06 BMatP= 3.97D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=9.48D-06 MaxDP=3.23D-04 DE=-1.92D-05 OVMax= 1.05D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.698414107348 Delta-E= -0.000001634062 Rises=F Damp=F - DIIS: error= 6.75D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.698414107348 IErMin= 2 ErrMin= 6.75D-05 - ErrMax= 6.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-06 BMatP= 3.97D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.458D+00 0.542D+00 - Coeff: 0.458D+00 0.542D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.49D-06 MaxDP=1.14D-04 DE=-1.63D-06 OVMax= 4.91D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.698414887506 Delta-E= -0.000000780158 Rises=F Damp=F - DIIS: error= 5.39D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.698414887506 IErMin= 3 ErrMin= 5.39D-05 - ErrMax= 5.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-07 BMatP= 3.16D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.640D-01 0.107D+00 0.957D+00 - Coeff: -0.640D-01 0.107D+00 0.957D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.93D-06 MaxDP=1.81D-04 DE=-7.80D-07 OVMax= 8.61D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.698415488457 Delta-E= -0.000000600951 Rises=F Damp=F - DIIS: error= 4.05D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.698415488457 IErMin= 4 ErrMin= 4.05D-05 - ErrMax= 4.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-07 BMatP= 4.65D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.227D+00-0.206D+00 0.600D+00 0.833D+00 - Coeff: -0.227D+00-0.206D+00 0.600D+00 0.833D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.13D-06 MaxDP=1.47D-04 DE=-6.01D-07 OVMax= 9.75D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.698415992234 Delta-E= -0.000000503777 Rises=F Damp=F - DIIS: error= 3.10D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.698415992234 IErMin= 5 ErrMin= 3.10D-05 - ErrMax= 3.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 4.08D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.701D-01-0.235D-01-0.424D+00-0.253D+00 0.163D+01 - Coeff: 0.701D-01-0.235D-01-0.424D+00-0.253D+00 0.163D+01 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.97D-06 MaxDP=1.91D-04 DE=-5.04D-07 OVMax= 1.34D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.698416438925 Delta-E= -0.000000446692 Rises=F Damp=F - DIIS: error= 2.25D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.698416438925 IErMin= 6 ErrMin= 2.25D-05 - ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-08 BMatP= 1.01D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.465D-01 0.100D+00-0.694D-03-0.118D+00-0.982D+00 0.195D+01 - Coeff: 0.465D-01 0.100D+00-0.694D-03-0.118D+00-0.982D+00 0.195D+01 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.84D-06 MaxDP=1.57D-04 DE=-4.47D-07 OVMax= 1.33D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.698416742853 Delta-E= -0.000000303928 Rises=F Damp=F - DIIS: error= 1.48D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.698416742853 IErMin= 7 ErrMin= 1.48D-05 - ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-08 BMatP= 5.33D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.537D-01 0.394D-01 0.320D+00 0.267D+00-0.156D+01 0.134D+00 - Coeff-Com: 0.185D+01 - Coeff: -0.537D-01 0.394D-01 0.320D+00 0.267D+00-0.156D+01 0.134D+00 - Coeff: 0.185D+01 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=5.15D-06 MaxDP=2.15D-04 DE=-3.04D-07 OVMax= 1.79D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.698416946915 Delta-E= -0.000000204062 Rises=F Damp=F - DIIS: error= 3.97D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.698416946915 IErMin= 8 ErrMin= 3.97D-06 - ErrMax= 3.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-09 BMatP= 2.50D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.114D-01-0.151D-01-0.151D-01 0.754D-01 0.123D+00-0.370D+00 - Coeff-Com: 0.340D-01 0.118D+01 - Coeff: -0.114D-01-0.151D-01-0.151D-01 0.754D-01 0.123D+00-0.370D+00 - Coeff: 0.340D-01 0.118D+01 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.29D-06 MaxDP=5.55D-05 DE=-2.04D-07 OVMax= 4.48D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.698416961948 Delta-E= -0.000000015033 Rises=F Damp=F - DIIS: error= 1.26D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.698416961948 IErMin= 9 ErrMin= 1.26D-06 - ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 4.16D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.117D-01-0.140D-01-0.107D+00-0.331D-01 0.481D+00-0.170D+00 - Coeff-Com: -0.529D+00 0.445D+00 0.915D+00 - Coeff: 0.117D-01-0.140D-01-0.107D+00-0.331D-01 0.481D+00-0.170D+00 - Coeff: -0.529D+00 0.445D+00 0.915D+00 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=4.53D-07 MaxDP=1.97D-05 DE=-1.50D-08 OVMax= 1.54D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.698416963791 Delta-E= -0.000000001843 Rises=F Damp=F - DIIS: error= 4.33D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.698416963791 IErMin=10 ErrMin= 4.33D-07 - ErrMax= 4.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.24D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.215D-02 0.267D-02-0.596D-02-0.628D-02-0.683D-03 0.458D-01 - Coeff-Com: -0.273D-01-0.154D+00 0.426D-01 0.110D+01 - Coeff: 0.215D-02 0.267D-02-0.596D-02-0.628D-02-0.683D-03 0.458D-01 - Coeff: -0.273D-01-0.154D+00 0.426D-01 0.110D+01 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=8.77D-08 MaxDP=3.84D-06 DE=-1.84D-09 OVMax= 2.71D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.698416963918 Delta-E= -0.000000000126 Rises=F Damp=F - DIIS: error= 1.46D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.698416963918 IErMin=11 ErrMin= 1.46D-07 - ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.12D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.161D-02 0.229D-02 0.141D-01 0.583D-02-0.707D-01 0.258D-01 - Coeff-Com: 0.780D-01-0.673D-01-0.141D+00-0.136D-01 0.117D+01 - Coeff: -0.161D-02 0.229D-02 0.141D-01 0.583D-02-0.707D-01 0.258D-01 - Coeff: 0.780D-01-0.673D-01-0.141D+00-0.136D-01 0.117D+01 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.53D-08 MaxDP=1.04D-06 DE=-1.26D-10 OVMax= 6.58D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.698416963930 Delta-E= -0.000000000012 Rises=F Damp=F - DIIS: error= 4.23D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.698416963930 IErMin=12 ErrMin= 4.23D-08 - ErrMax= 4.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-13 BMatP= 1.17D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.166D-05-0.456D-03-0.105D-02 0.242D-03 0.709D-02-0.721D-02 - Coeff-Com: -0.476D-02 0.210D-01 0.824D-02-0.963D-01-0.879D-01 0.116D+01 - Coeff: 0.166D-05-0.456D-03-0.105D-02 0.242D-03 0.709D-02-0.721D-02 - Coeff: -0.476D-02 0.210D-01 0.824D-02-0.963D-01-0.879D-01 0.116D+01 - Gap= 0.427 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=4.49D-09 MaxDP=1.89D-07 DE=-1.24D-11 OVMax= 8.16D-07 - - SCF Done: E(UM062X) = -230.698416964 A.U. after 16 cycles - NFock= 16 Conv=0.45D-08 -V/T= 2.0050 - = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - = 0.000000000000E+00 - KE= 2.295588537067D+02 PE=-7.798376762418D+02 EE= 2.001541980637D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7541, after 0.7500 - Leave Link 502 at Thu May 23 12:13:07 2019, MaxMem= 671088640 cpu: 564.5 elap: 40.9 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:13:07 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:13:07 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:13:12 2019, MaxMem= 671088640 cpu: 104.8 elap: 5.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.54651526D-01-7.92492660D-01 2.80234293D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.002251988 0.029759951 -0.001123068 - 2 8 0.006242628 -0.018072314 0.004963390 - 3 6 0.011457310 -0.006105271 0.007679026 - 4 6 0.012378905 0.008953012 -0.019961999 - 5 1 0.003577863 -0.001155571 -0.001547255 - 6 1 0.000901626 -0.000244690 0.000072575 - 7 1 -0.001343664 0.001022418 0.001032054 - 8 1 -0.007431986 -0.008039992 0.003061393 - 9 1 -0.016167713 -0.009976416 -0.014445938 - 10 1 0.003823918 -0.009095747 -0.003281971 - 11 1 -0.011186899 0.012954620 0.023551792 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.029759951 RMS 0.010755621 - Leave Link 716 at Thu May 23 12:13:13 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.017540161 RMS 0.004841587 - Search for a saddle point. - Step number 12 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 11 12 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.01561 0.00745 0.02387 0.07305 0.07546 - Eigenvalues --- 0.15987 0.16524 0.26486 0.347671000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - D12 D13 D14 D2 A1 - 1 0.52871 0.50638 0.49732 -0.39122 -0.13077 - A11 R1 R18 A14 A13 - 1 0.12168 -0.09227 -0.06624 -0.06564 -0.04888 - RFO step: Lambda0=3.594454389D-03 Lambda=-2.24253396D-03. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.01924441 RMS(Int)= 0.00729553 - Iteration 2 RMS(Cart)= 0.00344698 RMS(Int)= 0.00109815 - Iteration 3 RMS(Cart)= 0.00010227 RMS(Int)= 0.00109207 - Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00109207 - Iteration 1 RMS(Cart)= 0.00040362 RMS(Int)= 0.00025807 - Iteration 2 RMS(Cart)= 0.00020939 RMS(Int)= 0.00028484 - Iteration 3 RMS(Cart)= 0.00012834 RMS(Int)= 0.00032135 - Iteration 4 RMS(Cart)= 0.00007956 RMS(Int)= 0.00034951 - Iteration 5 RMS(Cart)= 0.00004948 RMS(Int)= 0.00036891 - Iteration 6 RMS(Cart)= 0.00003085 RMS(Int)= 0.00038175 - Iteration 7 RMS(Cart)= 0.00001928 RMS(Int)= 0.00039011 - Iteration 8 RMS(Cart)= 0.00001208 RMS(Int)= 0.00039552 - Iteration 9 RMS(Cart)= 0.00000759 RMS(Int)= 0.00039900 - Iteration 10 RMS(Cart)= 0.00000478 RMS(Int)= 0.00040124 - Iteration 11 RMS(Cart)= 0.00000302 RMS(Int)= 0.00040268 - Iteration 12 RMS(Cart)= 0.00000191 RMS(Int)= 0.00040361 - Iteration 13 RMS(Cart)= 0.00000121 RMS(Int)= 0.00040421 - Iteration 14 RMS(Cart)= 0.00000077 RMS(Int)= 0.00040459 - ITry= 1 IFail=0 DXMaxC= 1.30D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.42681 0.01754 0.00000 0.00654 0.00779 2.43460 - R2 7.87855 -0.00394 0.00000 0.00000 -0.00000 7.87855 - R3 9.53626 -0.00296 0.00000 0.00000 -0.00000 9.53626 - R4 7.73760 -0.00798 0.00000 0.00000 0.00000 7.73760 - R5 8.75552 0.00063 0.00000 0.00000 -0.00000 8.75552 - R6 5.57225 -0.00096 0.00000 0.00000 -0.00000 5.57225 - R7 6.95447 0.01543 0.00000 0.00000 0.00000 6.95447 - R8 1.83024 0.00404 0.00000 0.00000 -0.00000 1.83024 - R9 4.30138 0.00289 0.00000 0.14376 0.14360 4.44498 - R10 2.89310 -0.00267 0.00000 0.01251 0.01125 2.90435 - R11 2.06224 0.00123 0.00000 0.00000 0.00001 2.06225 - R12 2.05787 -0.00147 0.00000 0.00000 0.00000 2.05787 - R13 2.05849 0.00075 0.00000 0.00000 -0.00001 2.05848 - R14 4.12024 -0.00044 0.00000 0.00000 0.00000 4.12025 - R15 4.12258 0.00062 0.00000 0.00000 -0.00000 4.12258 - R16 8.67467 -0.00081 0.00000 0.00000 -0.00000 8.67466 - R17 2.09548 -0.00721 0.00000 -0.01925 -0.01983 2.07566 - R18 2.02123 0.00879 0.00000 0.00837 0.00986 2.03110 - R19 2.05564 0.00004 0.00000 -0.01156 -0.01199 2.04365 - R20 3.32586 -0.00047 0.00000 0.00000 -0.00001 3.32586 - R21 3.32182 0.00029 0.00000 0.00000 0.00000 3.32182 - R22 4.83092 -0.00024 0.00000 0.00000 0.00000 4.83092 - R23 4.81224 -0.00373 0.00000 0.00000 -0.00000 4.81224 - R24 10.08540 0.00200 0.00000 0.00000 0.00000 10.08540 - R25 3.32589 -0.00040 0.00000 0.00000 0.00001 3.32590 - R26 4.77121 0.00116 0.00000 0.00000 -0.00000 4.77120 - R27 5.83108 0.00141 0.00000 0.00000 0.00000 5.83108 - R28 8.74114 0.00535 0.00000 0.00000 0.00000 8.74114 - R29 5.82590 0.00038 0.00000 0.00000 0.00000 5.82590 - R30 4.78429 0.00277 0.00000 0.00000 0.00000 4.78429 - R31 9.74998 -0.00373 0.00000 0.00000 -0.00000 9.74998 - R32 3.35106 -0.00199 0.00000 0.00000 -0.00000 3.35106 - R33 5.57799 0.00496 0.00000 0.00000 -0.00000 5.57799 - R34 7.08656 -0.00269 0.00000 0.00000 0.00000 7.08656 - A1 1.92811 -0.00845 0.00000 -0.00497 -0.00754 1.92058 - A2 1.23927 -0.00008 0.00000 -0.07733 -0.07529 1.16398 - A3 1.94828 -0.00133 0.00000 -0.00033 -0.00038 1.94789 - A4 1.95410 -0.00053 0.00000 -0.00498 -0.00529 1.94881 - A5 1.92287 0.00297 0.00000 0.00538 0.00575 1.92862 - A6 1.87887 -0.00023 0.00000 -0.00000 -0.00001 1.87886 - A7 1.87515 -0.00107 0.00000 0.00000 0.00000 1.87515 - A8 1.88139 0.00015 0.00000 -0.00000 0.00001 1.88140 - A9 1.92587 0.00531 0.00000 0.00253 0.00365 1.92952 - A10 1.96949 -0.00283 0.00000 -0.01343 -0.01330 1.95618 - A11 2.18282 -0.01147 0.00000 0.03740 0.03269 2.21551 - A12 1.90183 -0.00264 0.00000 0.00758 0.00696 1.90879 - A13 1.77570 0.00364 0.00000 -0.03903 -0.03763 1.73806 - A14 1.68031 0.00855 0.00000 0.00271 0.00585 1.68616 - A15 2.92123 -0.00003 0.00000 0.04359 0.03842 2.95965 - D1 -1.66824 0.00683 0.00000 -0.00726 -0.00968 -1.67792 - D2 -0.01266 -0.00896 0.00000 -0.21803 -0.21690 -0.22956 - D3 1.10297 -0.00164 0.00000 -0.00681 -0.00728 1.09570 - D4 -1.02918 -0.00012 0.00000 -0.00902 -0.00956 -1.03874 - D5 -3.05623 -0.00055 0.00000 -0.03017 -0.03180 -3.08803 - D6 -1.00487 -0.00003 0.00000 -0.00309 -0.00330 -1.00817 - D7 -3.13702 0.00149 0.00000 -0.00530 -0.00559 3.14057 - D8 1.11912 0.00107 0.00000 -0.02644 -0.02783 1.09129 - D9 -3.09836 -0.00188 0.00000 -0.00347 -0.00371 -3.10207 - D10 1.05267 -0.00036 0.00000 -0.00568 -0.00600 1.04667 - D11 -0.97438 -0.00079 0.00000 -0.02682 -0.02824 -1.00261 - D12 -1.79479 -0.00702 0.00000 0.23190 0.23339 -1.56140 - D13 0.39438 -0.00436 0.00000 0.22435 0.22447 0.61884 - D14 2.33002 -0.00413 0.00000 0.22526 0.22585 2.55588 - Item Value Threshold Converged? - Maximum Force 0.016462 0.000450 NO - RMS Force 0.003629 0.000300 NO - Maximum Displacement 0.129839 0.001800 NO - RMS Displacement 0.022278 0.001200 NO - Predicted change in Energy= 8.663909D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:13:13 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.882213 0.482969 -0.004605 - 2 8 0 2.128766 -0.550700 0.723780 - 3 6 0 -2.274717 0.296862 0.254438 - 4 6 0 -1.055862 -0.265699 -0.493910 - 5 1 0 -3.147637 0.369281 -0.396475 - 6 1 0 -2.077516 1.290464 0.654121 - 7 1 0 -2.542371 -0.350469 1.088645 - 8 1 0 -0.760487 0.406964 -1.310449 - 9 1 0 -1.242817 -1.247008 -0.890516 - 10 1 0 2.163657 0.320820 -0.917038 - 11 1 0 -0.081425 -0.483002 -0.078233 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.288334 0.000000 - 3 C 4.169149 4.508803 0.000000 - 4 C 3.071190 3.421381 1.536915 0.000000 - 5 H 5.046373 5.471907 1.091294 2.188200 0.000000 - 6 H 4.094560 4.592118 1.088980 2.187097 1.759968 - 7 H 4.633224 4.689642 1.089301 2.172872 1.757831 - 8 H 2.948707 3.661009 2.180341 1.098390 2.556414 - 9 H 3.680146 3.802416 2.181576 1.074810 2.546528 - 10 H 0.968523 1.858238 4.590435 3.299749 5.336964 - 11 H 2.189611 2.352180 2.351465 1.081451 3.198331 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759989 0.000000 - 8 H 2.524811 3.082932 0.000000 - 9 H 3.085674 2.531739 1.773305 0.000000 - 10 H 4.625613 5.159466 2.951747 3.750047 0.000000 - 11 H 2.768737 2.726798 1.664789 1.610075 2.527868 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 1.17D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.721621 -0.436779 -0.411302 - 2 8 0 2.068686 0.653117 0.181555 - 3 6 0 -2.391625 0.238997 -0.331697 - 4 6 0 -1.207462 -0.280715 0.498822 - 5 1 0 -3.312988 -0.296560 -0.096767 - 6 1 0 -2.210800 0.132022 -1.400218 - 7 1 0 -2.566568 1.294625 -0.127683 - 8 1 0 -1.004746 -1.334394 0.264032 - 9 1 0 -1.378414 -0.177407 1.554908 - 10 1 0 1.941449 -1.200348 0.142479 - 11 1 0 -0.195870 0.101668 0.498476 - --------------------------------------------------------------------- - Rotational constants (GHZ): 17.5431704 2.0858509 2.0457524 - Leave Link 202 at Thu May 23 12:13:13 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 118.9470533890 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:13:13 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.18D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:13:13 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:13:13 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23881.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999205 -0.039719 -0.000843 0.003323 Ang= -4.57 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.639383293598 - Leave Link 401 at Thu May 23 12:13:14 2019, MaxMem= 671088640 cpu: 10.5 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.694095810441 - DIIS: error= 2.54D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.694095810441 IErMin= 1 ErrMin= 2.54D-03 - ErrMax= 2.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-03 BMatP= 6.27D-03 - IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.003 Goal= None Shift= 0.000 - Gap= 0.977 Goal= None Shift= 0.000 - GapD= 0.977 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.83D-04 MaxDP=5.76D-03 OVMax= 2.40D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.696781712121 Delta-E= -0.002685901680 Rises=F Damp=F - DIIS: error= 9.48D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.696781712121 IErMin= 2 ErrMin= 9.48D-04 - ErrMax= 9.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-04 BMatP= 6.27D-03 - IDIUse=3 WtCom= 9.91D-01 WtEn= 9.48D-03 - Coeff-Com: -0.195D+00 0.120D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.194D+00 0.119D+01 - Gap= 0.425 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=6.31D-05 MaxDP=1.84D-03 DE=-2.69D-03 OVMax= 1.04D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.697023472338 Delta-E= -0.000241760217 Rises=F Damp=F - DIIS: error= 2.53D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.697023472338 IErMin= 3 ErrMin= 2.53D-04 - ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-05 BMatP= 3.61D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 - Coeff-Com: -0.406D-01 0.109D+00 0.932D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.405D-01 0.108D+00 0.932D+00 - Gap= 0.425 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.67D-05 MaxDP=4.38D-04 DE=-2.42D-04 OVMax= 3.21D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.697042555740 Delta-E= -0.000019083402 Rises=F Damp=F - DIIS: error= 1.74D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.697042555740 IErMin= 4 ErrMin= 1.74D-04 - ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 3.58D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 - Coeff-Com: 0.142D-01-0.141D+00 0.371D+00 0.756D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.142D-01-0.141D+00 0.370D+00 0.757D+00 - Gap= 0.425 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=9.53D-06 MaxDP=3.83D-04 DE=-1.91D-05 OVMax= 1.97D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -230.697051157069 Delta-E= -0.000008601329 Rises=F Damp=F - DIIS: error= 1.34D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.697051157069 IErMin= 1 ErrMin= 1.34D-04 - ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-06 BMatP= 4.56D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.425 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=9.53D-06 MaxDP=3.83D-04 DE=-8.60D-06 OVMax= 1.85D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.697053500670 Delta-E= -0.000002343600 Rises=F Damp=F - DIIS: error= 9.79D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.697053500670 IErMin= 2 ErrMin= 9.79D-05 - ErrMax= 9.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-06 BMatP= 4.56D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.556D+00 0.444D+00 - Coeff: 0.556D+00 0.444D+00 - Gap= 0.425 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.25D-06 MaxDP=1.55D-04 DE=-2.34D-06 OVMax= 7.37D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.697055146575 Delta-E= -0.000001645906 Rises=F Damp=F - DIIS: error= 9.64D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.697055146575 IErMin= 3 ErrMin= 9.64D-05 - ErrMax= 9.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-07 BMatP= 4.56D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.339D+00-0.280D-01 0.137D+01 - Coeff: -0.339D+00-0.280D-01 0.137D+01 - Gap= 0.425 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=6.93D-06 MaxDP=2.95D-04 DE=-1.65D-06 OVMax= 2.31D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.697057327742 Delta-E= -0.000002181166 Rises=F Damp=F - DIIS: error= 7.24D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.697057327742 IErMin= 4 ErrMin= 7.24D-05 - ErrMax= 7.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-07 BMatP= 8.44D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.109D+00-0.137D+00-0.300D+00 0.155D+01 - Coeff: -0.109D+00-0.137D+00-0.300D+00 0.155D+01 - Gap= 0.425 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=7.82D-06 MaxDP=3.47D-04 DE=-2.18D-06 OVMax= 2.69D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.697059167221 Delta-E= -0.000001839479 Rises=F Damp=F - DIIS: error= 4.92D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.697059167221 IErMin= 5 ErrMin= 4.92D-05 - ErrMax= 4.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 4.23D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.175D+00 0.103D-01-0.716D+00-0.360D-01 0.157D+01 - Coeff: 0.175D+00 0.103D-01-0.716D+00-0.360D-01 0.157D+01 - Gap= 0.425 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=8.50D-06 MaxDP=3.70D-04 DE=-1.84D-06 OVMax= 2.95D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.697060565988 Delta-E= -0.000001398767 Rises=F Damp=F - DIIS: error= 3.25D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.697060565988 IErMin= 6 ErrMin= 3.25D-05 - ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 2.40D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.860D-01 0.117D+00 0.286D+00-0.139D+01 0.183D+00 0.171D+01 - Coeff: 0.860D-01 0.117D+00 0.286D+00-0.139D+01 0.183D+00 0.171D+01 - Gap= 0.425 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=9.50D-06 MaxDP=4.11D-04 DE=-1.40D-06 OVMax= 3.31D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.697061407039 Delta-E= -0.000000841051 Rises=F Damp=F - DIIS: error= 1.16D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.697061407039 IErMin= 7 ErrMin= 1.16D-05 - ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-08 BMatP= 1.16D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.410D-01 0.410D-01 0.415D+00-0.494D+00-0.598D+00 0.572D+00 - Coeff-Com: 0.110D+01 - Coeff: -0.410D-01 0.410D-01 0.415D+00-0.494D+00-0.598D+00 0.572D+00 - Coeff: 0.110D+01 - Gap= 0.424 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=4.83D-06 MaxDP=2.08D-04 DE=-8.41D-07 OVMax= 1.68D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.697061525084 Delta-E= -0.000000118045 Rises=F Damp=F - DIIS: error= 5.73D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.697061525084 IErMin= 8 ErrMin= 5.73D-07 - ErrMax= 5.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-10 BMatP= 2.27D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.630D-02-0.188D-02 0.269D-01 0.653D-03-0.607D-01 0.399D-02 - Coeff-Com: 0.108D+00 0.930D+00 - Coeff: -0.630D-02-0.188D-02 0.269D-01 0.653D-03-0.607D-01 0.399D-02 - Coeff: 0.108D+00 0.930D+00 - Gap= 0.424 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.50D-07 MaxDP=6.54D-06 DE=-1.18D-07 OVMax= 5.02D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.697061525308 Delta-E= -0.000000000224 Rises=F Damp=F - DIIS: error= 2.17D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.697061525308 IErMin= 9 ErrMin= 2.17D-07 - ErrMax= 2.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-11 BMatP= 2.41D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.287D-02-0.438D-02-0.304D-01 0.424D-01 0.407D-01-0.482D-01 - Coeff-Com: -0.760D-01 0.241D-01 0.105D+01 - Coeff: 0.287D-02-0.438D-02-0.304D-01 0.424D-01 0.407D-01-0.482D-01 - Coeff: -0.760D-01 0.241D-01 0.105D+01 - Gap= 0.424 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.80D-08 MaxDP=1.16D-06 DE=-2.24D-10 OVMax= 5.83D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.697061525334 Delta-E= -0.000000000027 Rises=F Damp=F - DIIS: error= 1.20D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.697061525334 IErMin=10 ErrMin= 1.20D-07 - ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-12 BMatP= 3.65D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.464D-03-0.312D-03-0.673D-03-0.580D-03 0.326D-02 0.314D-04 - Coeff-Com: -0.546D-02-0.107D+00 0.297D-01 0.108D+01 - Coeff: 0.464D-03-0.312D-03-0.673D-03-0.580D-03 0.326D-02 0.314D-04 - Coeff: -0.546D-02-0.107D+00 0.297D-01 0.108D+01 - Gap= 0.424 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.07D-08 MaxDP=4.56D-07 DE=-2.67D-11 OVMax= 1.76D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.697061525341 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 6.66D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.697061525341 IErMin=11 ErrMin= 6.66D-08 - ErrMax= 6.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-12 BMatP= 7.95D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.475D-03 0.583D-03 0.659D-02-0.937D-02-0.772D-02 0.105D-01 - Coeff-Com: 0.151D-01-0.394D-01-0.215D+00 0.328D+00 0.911D+00 - Coeff: -0.475D-03 0.583D-03 0.659D-02-0.937D-02-0.772D-02 0.105D-01 - Coeff: 0.151D-01-0.394D-01-0.215D+00 0.328D+00 0.911D+00 - Gap= 0.424 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=5.12D-09 MaxDP=2.34D-07 DE=-6.88D-12 OVMax= 9.49D-07 - - SCF Done: E(UM062X) = -230.697061525 A.U. after 15 cycles - NFock= 15 Conv=0.51D-08 -V/T= 2.0050 - = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - = 0.000000000000E+00 - KE= 2.295545094649D+02 PE=-7.788690160584D+02 EE= 1.996703916791D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7542, after 0.7500 - Leave Link 502 at Thu May 23 12:13:52 2019, MaxMem= 671088640 cpu: 531.3 elap: 38.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:13:52 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:13:52 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:13:57 2019, MaxMem= 671088640 cpu: 94.3 elap: 4.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.30199067D-01-8.16737462D-01 2.15716172D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.002609417 0.025258154 0.000242839 - 2 8 0.006141257 -0.014447419 0.003424812 - 3 6 0.014985530 -0.005470663 0.007645162 - 4 6 0.005027752 0.003506219 -0.020163210 - 5 1 0.004022484 -0.001402306 -0.001850500 - 6 1 0.000474872 -0.000131322 0.000270593 - 7 1 -0.000852662 0.000817980 0.000797312 - 8 1 -0.008636551 -0.003955366 -0.003211051 - 9 1 -0.014519832 -0.006567906 -0.013309036 - 10 1 0.004228389 -0.008157894 -0.003177308 - 11 1 -0.008261823 0.010550522 0.029330387 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.029330387 RMS 0.010075489 - Leave Link 716 at Thu May 23 12:13:57 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.015540185 RMS 0.004554979 - Search for a saddle point. - Step number 13 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 11 12 13 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00922 0.00043 0.03177 0.07181 0.07504 - Eigenvalues --- 0.16210 0.16445 0.26627 0.350951000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - R9 D12 D13 D14 A2 - 1 0.73049 -0.36134 -0.29184 -0.28182 -0.24300 - D2 D1 A15 A1 A11 - 1 0.17446 -0.13635 -0.11439 0.11186 -0.08256 - RFO step: Lambda0=2.771250758D-03 Lambda=-2.18682863D-03. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.490 - Iteration 1 RMS(Cart)= 0.02716450 RMS(Int)= 0.01004900 - Iteration 2 RMS(Cart)= 0.00799309 RMS(Int)= 0.00041949 - Iteration 3 RMS(Cart)= 0.00006979 RMS(Int)= 0.00040753 - Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00040753 - Iteration 1 RMS(Cart)= 0.00013782 RMS(Int)= 0.00008801 - Iteration 2 RMS(Cart)= 0.00005261 RMS(Int)= 0.00009559 - Iteration 3 RMS(Cart)= 0.00002889 RMS(Int)= 0.00010239 - Iteration 4 RMS(Cart)= 0.00001742 RMS(Int)= 0.00010702 - Iteration 5 RMS(Cart)= 0.00001076 RMS(Int)= 0.00011019 - Iteration 6 RMS(Cart)= 0.00000671 RMS(Int)= 0.00011231 - Iteration 7 RMS(Cart)= 0.00000421 RMS(Int)= 0.00011371 - Iteration 8 RMS(Cart)= 0.00000265 RMS(Int)= 0.00011463 - Iteration 9 RMS(Cart)= 0.00000168 RMS(Int)= 0.00011523 - Iteration 10 RMS(Cart)= 0.00000106 RMS(Int)= 0.00011562 - Iteration 11 RMS(Cart)= 0.00000068 RMS(Int)= 0.00011587 - ITry= 1 IFail=0 DXMaxC= 2.35D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.43460 0.01554 0.00000 0.00774 0.00824 2.44284 - R2 7.87855 -0.00440 0.00000 0.00000 -0.00000 7.87855 - R3 9.53626 -0.00297 0.00000 0.00000 -0.00000 9.53626 - R4 7.73760 -0.00784 0.00000 0.00000 0.00000 7.73760 - R5 8.75552 -0.00029 0.00000 0.00000 0.00000 8.75552 - R6 5.57225 0.00164 0.00000 0.00000 0.00000 5.57225 - R7 6.95447 0.01407 0.00000 0.00000 0.00000 6.95447 - R8 1.83024 0.00431 0.00000 0.00000 -0.00000 1.83024 - R9 4.44498 0.00187 0.00000 -0.28086 -0.28139 4.16358 - R10 2.90435 -0.00418 0.00000 -0.00219 -0.00211 2.90224 - R11 2.06225 0.00147 0.00000 0.00000 0.00000 2.06225 - R12 2.05787 -0.00116 0.00000 0.00000 -0.00000 2.05787 - R13 2.05848 0.00040 0.00000 0.00000 -0.00000 2.05848 - R14 4.12025 0.00032 0.00000 0.00000 0.00000 4.12025 - R15 4.12258 -0.00011 0.00000 0.00000 0.00000 4.12258 - R16 8.67466 -0.00117 0.00000 0.00000 -0.00000 8.67466 - R17 2.07566 -0.00303 0.00000 0.00768 0.00735 2.08301 - R18 2.03110 0.00656 0.00000 -0.00557 -0.00547 2.02562 - R19 2.04365 0.00354 0.00000 0.00526 0.00470 2.04834 - R20 3.32586 -0.00041 0.00000 0.00000 -0.00000 3.32586 - R21 3.32182 0.00018 0.00000 0.00000 -0.00000 3.32182 - R22 4.83092 -0.00058 0.00000 0.00000 -0.00000 4.83092 - R23 4.81224 -0.00402 0.00000 0.00000 -0.00000 4.81224 - R24 10.08540 0.00193 0.00000 0.00000 -0.00000 10.08540 - R25 3.32590 -0.00044 0.00000 0.00000 0.00000 3.32590 - R26 4.77120 0.00169 0.00000 0.00000 -0.00000 4.77120 - R27 5.83108 0.00090 0.00000 0.00000 0.00000 5.83108 - R28 8.74114 0.00505 0.00000 0.00000 0.00000 8.74114 - R29 5.82590 0.00169 0.00000 0.00000 0.00000 5.82590 - R30 4.78429 0.00245 0.00000 0.00000 0.00000 4.78429 - R31 9.74998 -0.00408 0.00000 0.00000 -0.00000 9.74998 - R32 3.35106 -0.00090 0.00000 0.00000 -0.00000 3.35106 - R33 5.57799 0.00665 0.00000 0.00000 0.00000 5.57799 - R34 7.08656 -0.00308 0.00000 0.00000 -0.00000 7.08656 - A1 1.92058 -0.00584 0.00000 -0.01105 -0.01186 1.90872 - A2 1.16398 -0.00003 0.00000 0.09196 0.09193 1.25591 - A3 1.94789 -0.00159 0.00000 0.00009 0.00002 1.94791 - A4 1.94881 0.00024 0.00000 0.00237 0.00233 1.95114 - A5 1.92862 0.00276 0.00000 -0.00249 -0.00238 1.92624 - A6 1.87886 -0.00054 0.00000 -0.00000 -0.00000 1.87886 - A7 1.87515 -0.00109 0.00000 0.00000 -0.00000 1.87515 - A8 1.88140 0.00015 0.00000 -0.00000 0.00000 1.88140 - A9 1.92952 0.00459 0.00000 -0.00280 -0.00267 1.92685 - A10 1.95618 -0.00103 0.00000 0.00465 0.00456 1.96074 - A11 2.21551 -0.01167 0.00000 0.00406 0.00412 2.21964 - A12 1.90879 -0.00315 0.00000 -0.00150 -0.00135 1.90744 - A13 1.73806 0.00342 0.00000 -0.01255 -0.01302 1.72505 - A14 1.68616 0.00822 0.00000 0.00727 0.00733 1.69349 - A15 2.95965 0.00032 0.00000 0.04529 0.04363 3.00328 - D1 -1.67792 0.00665 0.00000 0.04239 0.03984 -1.63808 - D2 -0.22956 -0.00990 0.00000 0.02796 0.02692 -0.20264 - D3 1.09570 -0.00120 0.00000 0.00336 0.00336 1.09905 - D4 -1.03874 0.00027 0.00000 0.00405 0.00382 -1.03492 - D5 -3.08803 -0.00118 0.00000 -0.01530 -0.01578 -3.10381 - D6 -1.00817 0.00043 0.00000 0.00165 0.00172 -1.00645 - D7 3.14057 0.00190 0.00000 0.00234 0.00219 -3.14042 - D8 1.09129 0.00045 0.00000 -0.01701 -0.01741 1.07388 - D9 -3.10207 -0.00177 0.00000 0.00176 0.00179 -3.10029 - D10 1.04667 -0.00029 0.00000 0.00245 0.00225 1.04892 - D11 -1.00261 -0.00175 0.00000 -0.01690 -0.01735 -1.01996 - D12 -1.56140 -0.00621 0.00000 0.00437 0.00418 -1.55722 - D13 0.61884 -0.00456 0.00000 -0.00971 -0.01010 0.60874 - D14 2.55588 -0.00530 0.00000 -0.01199 -0.01236 2.54352 - Item Value Threshold Converged? - Maximum Force 0.015196 0.000450 NO - RMS Force 0.003309 0.000300 NO - Maximum Displacement 0.235321 0.001800 NO - RMS Displacement 0.034750 0.001200 NO - Predicted change in Energy= 2.357597D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:13:57 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.891793 0.504903 -0.004457 - 2 8 0 2.004239 -0.581594 0.686873 - 3 6 0 -2.263889 0.295240 0.256599 - 4 6 0 -1.043565 -0.269749 -0.485207 - 5 1 0 -3.137268 0.356511 -0.394846 - 6 1 0 -2.072855 1.293523 0.647516 - 7 1 0 -2.527482 -0.346388 1.096484 - 8 1 0 -0.750434 0.401001 -1.309337 - 9 1 0 -1.222456 -1.252184 -0.874846 - 10 1 0 2.174204 0.336496 -0.915456 - 11 1 0 -0.060484 -0.467277 -0.073564 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.292694 0.000000 - 3 C 4.169149 4.378458 0.000000 - 4 C 3.073684 3.280264 1.535799 0.000000 - 5 H 5.046373 5.337158 1.091295 2.187226 0.000000 - 6 H 4.094561 4.487796 1.088980 2.187765 1.759967 - 7 H 4.633224 4.556271 1.089300 2.170168 1.757831 - 8 H 2.948707 3.540985 2.180342 1.102281 2.556414 - 9 H 3.680146 3.646946 2.181576 1.071914 2.546528 - 10 H 0.968523 1.854518 4.590435 3.302528 5.336964 - 11 H 2.182039 2.203274 2.354875 1.083936 3.201320 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759990 0.000000 - 8 H 2.524810 3.082932 0.000000 - 9 H 3.085674 2.531739 1.773305 0.000000 - 10 H 4.625613 5.159466 2.951747 3.750047 0.000000 - 11 H 2.769478 2.733076 1.660444 1.615026 2.519656 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 2.56D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.753455 -0.500374 -0.355101 - 2 8 0 1.957316 0.694508 0.094069 - 3 6 0 -2.363565 0.156761 -0.366046 - 4 6 0 -1.170834 -0.187272 0.538227 - 5 1 0 -3.279271 -0.329715 -0.025827 - 6 1 0 -2.190718 -0.148801 -1.396888 - 7 1 0 -2.544111 1.230990 -0.363034 - 8 1 0 -0.961070 -1.268824 0.502634 - 9 1 0 -1.332174 0.108816 1.555725 - 10 1 0 1.983044 -1.144684 0.330603 - 11 1 0 -0.155476 0.182219 0.451957 - --------------------------------------------------------------------- - Rotational constants (GHZ): 17.2281781 2.1608036 2.1143838 - Leave Link 202 at Thu May 23 12:13:57 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.6249033423 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:13:57 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.18D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:13:57 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:13:57 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23881.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.996399 0.084577 0.000617 -0.005937 Ang= 9.73 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.638921738876 - Leave Link 401 at Thu May 23 12:13:58 2019, MaxMem= 671088640 cpu: 11.0 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.687713738481 - DIIS: error= 4.06D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.687713738481 IErMin= 1 ErrMin= 4.06D-03 - ErrMax= 4.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-02 BMatP= 1.77D-02 - IDIUse=3 WtCom= 9.59D-01 WtEn= 4.06D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.999 Goal= None Shift= 0.000 - Gap= 0.977 Goal= None Shift= 0.000 - GapD= 0.977 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.07D-04 MaxDP=1.12D-02 OVMax= 4.27D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.695678836310 Delta-E= -0.007965097829 Rises=F Damp=F - DIIS: error= 1.49D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.695678836310 IErMin= 2 ErrMin= 1.49D-03 - ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-03 BMatP= 1.77D-02 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 - Coeff-Com: -0.222D+00 0.122D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.218D+00 0.122D+01 - Gap= 0.424 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.09D-04 MaxDP=3.87D-03 DE=-7.97D-03 OVMax= 1.89D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.696434616970 Delta-E= -0.000755780660 Rises=F Damp=F - DIIS: error= 4.56D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.696434616970 IErMin= 3 ErrMin= 4.56D-04 - ErrMax= 4.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-05 BMatP= 1.07D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.56D-03 - Coeff-Com: -0.135D-01-0.374D-01 0.105D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.135D-01-0.372D-01 0.105D+01 - Gap= 0.423 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.07D-05 MaxDP=8.62D-04 DE=-7.56D-04 OVMax= 6.10D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.696492370923 Delta-E= -0.000057753952 Rises=F Damp=F - DIIS: error= 2.96D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.696492370923 IErMin= 4 ErrMin= 2.96D-04 - ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 7.48D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 - Coeff-Com: 0.243D-01-0.175D+00 0.368D+00 0.782D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.242D-01-0.174D+00 0.367D+00 0.783D+00 - Gap= 0.424 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.55D-05 MaxDP=5.59D-04 DE=-5.78D-05 OVMax= 3.61D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.696511560072 Delta-E= -0.000019189149 Rises=F Damp=F - DIIS: error= 2.06D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.696511560072 IErMin= 5 ErrMin= 2.06D-04 - ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-06 BMatP= 2.95D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 - Coeff-Com: 0.127D-02 0.182D-01-0.229D+00-0.779D-01 0.129D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.127D-02 0.181D-01-0.229D+00-0.778D-01 0.129D+01 - Gap= 0.424 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.62D-05 MaxDP=6.43D-04 DE=-1.92D-05 OVMax= 4.97D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -230.696523369131 Delta-E= -0.000011809059 Rises=F Damp=F - DIIS: error= 1.43D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.696523369131 IErMin= 6 ErrMin= 1.43D-04 - ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 5.32D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 - Coeff-Com: -0.366D-02 0.337D-01-0.955D-01-0.163D+00 0.165D+00 0.106D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.365D-02 0.336D-01-0.954D-01-0.162D+00 0.165D+00 0.106D+01 - Gap= 0.424 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.13D-05 MaxDP=4.87D-04 DE=-1.18D-05 OVMax= 3.83D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -230.696529413116 Delta-E= -0.000006043985 Rises=F Damp=F - DIIS: error= 1.13D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.696529413116 IErMin= 7 ErrMin= 1.13D-04 - ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 2.20D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 - Coeff-Com: -0.131D-02 0.269D-02 0.514D-01-0.237D-01-0.382D+00 0.380D+00 - Coeff-Com: 0.973D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.131D-02 0.268D-02 0.514D-01-0.237D-01-0.382D+00 0.380D+00 - Coeff: 0.973D+00 - Gap= 0.424 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=9.79D-06 MaxDP=4.36D-04 DE=-6.04D-06 OVMax= 3.40D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 8 Pass 1 IDiag 1: - E= -230.696549982932 Delta-E= -0.000020569817 Rises=F Damp=F - DIIS: error= 9.49D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.696549982932 IErMin= 1 ErrMin= 9.49D-05 - ErrMax= 9.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 1.50D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.424 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=9.79D-06 MaxDP=4.36D-04 DE=-2.06D-05 OVMax= 1.87D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.696552100916 Delta-E= -0.000002117984 Rises=F Damp=F - DIIS: error= 8.10D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.696552100916 IErMin= 2 ErrMin= 8.10D-05 - ErrMax= 8.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 1.50D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.381D+00 0.619D+00 - Coeff: 0.381D+00 0.619D+00 - Gap= 0.424 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.10D-06 MaxDP=1.39D-04 DE=-2.12D-06 OVMax= 1.03D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.696553183983 Delta-E= -0.000001083067 Rises=F Damp=F - DIIS: error= 7.61D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.696553183983 IErMin= 3 ErrMin= 7.61D-05 - ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-07 BMatP= 1.14D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.386D+00 0.334D+00 0.105D+01 - Coeff: -0.386D+00 0.334D+00 0.105D+01 - Gap= 0.424 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=6.38D-06 MaxDP=2.86D-04 DE=-1.08D-06 OVMax= 2.23D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.696555194946 Delta-E= -0.000002010963 Rises=F Damp=F - DIIS: error= 6.40D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.696555194946 IErMin= 4 ErrMin= 6.40D-05 - ErrMax= 6.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-07 BMatP= 7.71D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.728D-01-0.154D+01-0.199D+01 0.445D+01 - Coeff: 0.728D-01-0.154D+01-0.199D+01 0.445D+01 - Gap= 0.424 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.66D-05 MaxDP=1.21D-03 DE=-2.01D-06 OVMax= 9.30D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.696559583788 Delta-E= -0.000004388842 Rises=F Damp=F - DIIS: error= 1.26D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.696559583788 IErMin= 5 ErrMin= 1.26D-05 - ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-08 BMatP= 4.28D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.678D-01-0.367D+00-0.497D+00 0.859D+00 0.938D+00 - Coeff: 0.678D-01-0.367D+00-0.497D+00 0.859D+00 0.938D+00 - Gap= 0.424 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=4.11D-06 MaxDP=1.90D-04 DE=-4.39D-06 OVMax= 1.44D-03 - - Cycle 13 Pass 1 IDiag 1: - E= -230.696559709987 Delta-E= -0.000000126198 Rises=F Damp=F - DIIS: error= 4.39D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.696559709987 IErMin= 6 ErrMin= 4.39D-06 - ErrMax= 4.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 2.72D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.104D-01 0.217D+00 0.302D+00-0.659D+00-0.244D-01 0.117D+01 - Coeff: -0.104D-01 0.217D+00 0.302D+00-0.659D+00-0.244D-01 0.117D+01 - Gap= 0.424 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=9.93D-07 MaxDP=4.54D-05 DE=-1.26D-07 OVMax= 3.36D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.696559720379 Delta-E= -0.000000010392 Rises=F Damp=F - DIIS: error= 1.67D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.696559720379 IErMin= 7 ErrMin= 1.67D-06 - ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 4.96D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.177D-01 0.147D+00 0.199D+00-0.389D+00-0.223D+00 0.439D+00 - Coeff-Com: 0.845D+00 - Coeff: -0.177D-01 0.147D+00 0.199D+00-0.389D+00-0.223D+00 0.439D+00 - Coeff: 0.845D+00 - Gap= 0.424 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.09D-07 MaxDP=1.35D-05 DE=-1.04D-08 OVMax= 1.01D-04 - - Cycle 15 Pass 1 IDiag 1: - E= -230.696559721678 Delta-E= -0.000000001299 Rises=F Damp=F - DIIS: error= 4.29D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.696559721678 IErMin= 8 ErrMin= 4.29D-07 - ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-11 BMatP= 1.44D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.492D-03-0.189D-01-0.282D-01 0.630D-01-0.119D-01-0.127D+00 - Coeff-Com: 0.182D-01 0.110D+01 - Coeff: 0.492D-03-0.189D-01-0.282D-01 0.630D-01-0.119D-01-0.127D+00 - Coeff: 0.182D-01 0.110D+01 - Gap= 0.424 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=5.76D-08 MaxDP=2.09D-06 DE=-1.30D-09 OVMax= 1.46D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.696559721760 Delta-E= -0.000000000082 Rises=F Damp=F - DIIS: error= 1.18D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.696559721760 IErMin= 9 ErrMin= 1.18D-07 - ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-12 BMatP= 8.82D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.897D-03-0.112D-01-0.138D-01 0.302D-01 0.894D-02-0.507D-01 - Coeff-Com: -0.488D-01 0.232D+00 0.852D+00 - Coeff: 0.897D-03-0.112D-01-0.138D-01 0.302D-01 0.894D-02-0.507D-01 - Coeff: -0.488D-01 0.232D+00 0.852D+00 - Gap= 0.424 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.08D-08 MaxDP=4.29D-07 DE=-8.22D-11 OVMax= 2.55D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -230.696559721764 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 5.38D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.696559721764 IErMin=10 ErrMin= 5.38D-08 - ErrMax= 5.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 9.91D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.164D-03-0.121D-02-0.978D-04 0.108D-02 0.334D-02-0.215D-02 - Coeff-Com: -0.151D-01-0.400D-01 0.266D+00 0.788D+00 - Coeff: 0.164D-03-0.121D-02-0.978D-04 0.108D-02 0.334D-02-0.215D-02 - Coeff: -0.151D-01-0.400D-01 0.266D+00 0.788D+00 - Gap= 0.424 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.16D-09 MaxDP=1.21D-07 DE=-4.60D-12 OVMax= 5.52D-07 - - SCF Done: E(UM062X) = -230.696559722 A.U. after 17 cycles - NFock= 17 Conv=0.32D-08 -V/T= 2.0050 - = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - = 0.000000000000E+00 - KE= 2.295465382763D+02 PE=-7.802217660746D+02 EE= 2.003537647342D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7541, after 0.7500 - Leave Link 502 at Thu May 23 12:14:39 2019, MaxMem= 671088640 cpu: 551.9 elap: 40.9 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:14:39 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:14:39 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:14:44 2019, MaxMem= 671088640 cpu: 98.1 elap: 4.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.86569650D-01-7.55910684D-01 3.44342208D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001435282 0.021501667 0.002199329 - 2 8 0.004877621 -0.011360971 0.001901828 - 3 6 0.014646018 -0.005690299 0.008070612 - 4 6 0.008467085 0.007428822 -0.021428813 - 5 1 0.004003680 -0.001385037 -0.001813261 - 6 1 0.000611291 -0.000163348 0.000193892 - 7 1 -0.001048354 0.000918479 0.000916476 - 8 1 -0.009638784 -0.005297769 -0.002115090 - 9 1 -0.014609936 -0.008609031 -0.013438754 - 10 1 0.002949583 -0.007318834 -0.003252410 - 11 1 -0.011693486 0.009976323 0.028766193 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.028766193 RMS 0.009967313 - Leave Link 716 at Thu May 23 12:14:44 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.014529959 RMS 0.004462113 - Search for a saddle point. - Step number 14 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 11 12 13 14 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00277 0.00374 0.02702 0.07428 0.08688 - Eigenvalues --- 0.16445 0.17174 0.26746 0.360671000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - D12 D2 D13 D14 R9 - 1 0.49271 -0.47164 0.43861 0.43812 -0.30897 - A15 D5 D11 D8 A13 - 1 0.12095 -0.08744 -0.08671 -0.08570 -0.07120 - RFO step: Lambda0=1.887438417D-03 Lambda=-1.96854367D-03. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.01015507 RMS(Int)= 0.05218187 - Iteration 2 RMS(Cart)= 0.00872986 RMS(Int)= 0.01250973 - Iteration 3 RMS(Cart)= 0.00964147 RMS(Int)= 0.00239658 - Iteration 4 RMS(Cart)= 0.00097922 RMS(Int)= 0.00231274 - Iteration 5 RMS(Cart)= 0.00000403 RMS(Int)= 0.00231274 - Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00231274 - Iteration 1 RMS(Cart)= 0.00080469 RMS(Int)= 0.00043027 - Iteration 2 RMS(Cart)= 0.00033718 RMS(Int)= 0.00047155 - Iteration 3 RMS(Cart)= 0.00018788 RMS(Int)= 0.00051908 - Iteration 4 RMS(Cart)= 0.00011057 RMS(Int)= 0.00055373 - Iteration 5 RMS(Cart)= 0.00006619 RMS(Int)= 0.00057731 - Iteration 6 RMS(Cart)= 0.00003995 RMS(Int)= 0.00059303 - Iteration 7 RMS(Cart)= 0.00002429 RMS(Int)= 0.00060349 - Iteration 8 RMS(Cart)= 0.00001490 RMS(Int)= 0.00061049 - Iteration 9 RMS(Cart)= 0.00000925 RMS(Int)= 0.00061524 - Iteration 10 RMS(Cart)= 0.00000585 RMS(Int)= 0.00061849 - Iteration 11 RMS(Cart)= 0.00000378 RMS(Int)= 0.00062075 - Iteration 12 RMS(Cart)= 0.00000250 RMS(Int)= 0.00062234 - Iteration 13 RMS(Cart)= 0.00000171 RMS(Int)= 0.00062348 - Iteration 14 RMS(Cart)= 0.00000120 RMS(Int)= 0.00062430 - Iteration 15 RMS(Cart)= 0.00000087 RMS(Int)= 0.00062490 - ITry= 1 IFail=0 DXMaxC= 1.31D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.44284 0.01174 0.00000 0.01942 0.01909 2.46193 - R2 7.87855 -0.00410 0.00000 0.00000 0.00000 7.87855 - R3 9.53626 -0.00264 0.00000 0.00000 0.00000 9.53626 - R4 7.73760 -0.00761 0.00000 0.00000 -0.00000 7.73759 - R5 8.75552 -0.00006 0.00000 0.00000 0.00000 8.75553 - R6 5.57225 0.00196 0.00000 0.00000 0.00000 5.57225 - R7 6.95447 0.01453 0.00000 0.00000 -0.00000 6.95447 - R8 1.83024 0.00446 0.00000 0.00000 -0.00000 1.83024 - R9 4.16358 0.00284 0.00000 -0.00232 -0.00255 4.16103 - R10 2.90224 -0.00405 0.00000 -0.00577 -0.00822 2.89402 - R11 2.06225 0.00138 0.00000 0.00000 -0.00001 2.06224 - R12 2.05787 -0.00132 0.00000 0.00000 -0.00000 2.05787 - R13 2.05848 0.00058 0.00000 0.00000 0.00001 2.05849 - R14 4.12025 0.00007 0.00000 0.00000 -0.00000 4.12024 - R15 4.12258 0.00024 0.00000 0.00000 -0.00000 4.12258 - R16 8.67466 -0.00140 0.00000 0.00000 0.00000 8.67467 - R17 2.08301 -0.00429 0.00000 -0.02581 -0.02465 2.05835 - R18 2.02562 0.00750 0.00000 0.02527 0.02580 2.05143 - R19 2.04834 0.00129 0.00000 0.00451 0.00426 2.05260 - R20 3.32586 -0.00042 0.00000 0.00000 0.00001 3.32586 - R21 3.32182 0.00016 0.00000 0.00000 0.00000 3.32182 - R22 4.83092 -0.00067 0.00000 0.00000 -0.00000 4.83092 - R23 4.81224 -0.00385 0.00000 0.00000 0.00000 4.81225 - R24 10.08540 0.00168 0.00000 0.00000 -0.00000 10.08540 - R25 3.32590 -0.00044 0.00000 0.00000 -0.00001 3.32589 - R26 4.77120 0.00157 0.00000 0.00000 0.00001 4.77121 - R27 5.83108 0.00114 0.00000 0.00000 -0.00000 5.83108 - R28 8.74114 0.00479 0.00000 0.00000 -0.00000 8.74114 - R29 5.82590 0.00144 0.00000 0.00000 -0.00000 5.82590 - R30 4.78429 0.00268 0.00000 0.00000 -0.00000 4.78429 - R31 9.74998 -0.00425 0.00000 0.00000 0.00000 9.74998 - R32 3.35106 -0.00104 0.00000 0.00000 0.00000 3.35106 - R33 5.57799 0.00637 0.00000 0.00000 0.00000 5.57799 - R34 7.08656 -0.00316 0.00000 0.00000 -0.00000 7.08656 - A1 1.90872 -0.00507 0.00000 0.09926 0.09326 2.00197 - A2 1.25591 -0.00002 0.00000 -0.03772 -0.03358 1.22233 - A3 1.94791 -0.00162 0.00000 -0.00135 -0.00153 1.94638 - A4 1.95114 0.00001 0.00000 -0.00860 -0.00843 1.94271 - A5 1.92624 0.00296 0.00000 0.01007 0.01004 1.93628 - A6 1.87886 -0.00039 0.00000 0.00000 0.00001 1.87887 - A7 1.87515 -0.00116 0.00000 -0.00000 0.00000 1.87515 - A8 1.88140 0.00013 0.00000 -0.00000 -0.00001 1.88139 - A9 1.92685 0.00500 0.00000 0.01779 0.01900 1.94584 - A10 1.96074 -0.00140 0.00000 -0.01064 -0.00924 1.95150 - A11 2.21964 -0.01225 0.00000 -0.01375 -0.02602 2.19361 - A12 1.90744 -0.00302 0.00000 0.00062 -0.00065 1.90679 - A13 1.72505 0.00380 0.00000 -0.03734 -0.03159 1.69346 - A14 1.69349 0.00837 0.00000 0.04345 0.04946 1.74294 - A15 3.00328 -0.00036 0.00000 0.07578 0.07223 3.07551 - D1 -1.63808 0.00587 0.00000 0.01268 0.00261 -1.63546 - D2 -0.20264 -0.01128 0.00000 -0.38312 -0.38221 -0.58485 - D3 1.09905 -0.00138 0.00000 -0.01116 -0.01088 1.08817 - D4 -1.03492 -0.00011 0.00000 -0.01735 -0.01722 -1.05215 - D5 -3.10381 -0.00064 0.00000 -0.06029 -0.05966 3.11971 - D6 -1.00645 0.00025 0.00000 -0.00423 -0.00402 -1.01047 - D7 -3.14042 0.00151 0.00000 -0.01041 -0.01036 3.13240 - D8 1.07388 0.00098 0.00000 -0.05335 -0.05280 1.02108 - D9 -3.10029 -0.00192 0.00000 -0.00536 -0.00518 -3.10547 - D10 1.04892 -0.00066 0.00000 -0.01154 -0.01152 1.03741 - D11 -1.01996 -0.00119 0.00000 -0.05448 -0.05396 -1.07392 - D12 -1.55722 -0.00673 0.00000 0.32302 0.32302 -1.23420 - D13 0.60874 -0.00426 0.00000 0.30083 0.30179 0.91054 - D14 2.54352 -0.00485 0.00000 0.30360 0.30461 2.84813 - Item Value Threshold Converged? - Maximum Force 0.011135 0.000450 NO - RMS Force 0.003051 0.000300 NO - Maximum Displacement 0.130992 0.001800 NO - RMS Displacement 0.028167 0.001200 NO - Predicted change in Energy= 1.043600D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:14:44 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.896957 0.478419 -0.026236 - 2 8 0 1.976968 -0.560180 0.756191 - 3 6 0 -2.257807 0.285178 0.260842 - 4 6 0 -1.045576 -0.260922 -0.499167 - 5 1 0 -3.135265 0.357367 -0.383961 - 6 1 0 -2.059459 1.278369 0.660976 - 7 1 0 -2.518725 -0.364083 1.095687 - 8 1 0 -0.754477 0.400522 -1.314142 - 9 1 0 -1.231292 -1.254976 -0.893915 - 10 1 0 2.172419 0.318362 -0.940861 - 11 1 0 -0.051941 -0.407577 -0.085657 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.302798 0.000000 - 3 C 4.169151 4.346645 0.000000 - 4 C 3.070633 3.286526 1.531451 0.000000 - 5 H 5.046373 5.317591 1.091291 2.182282 0.000000 - 6 H 4.094559 4.436448 1.088980 2.177913 1.759971 - 7 H 4.633225 4.512756 1.089304 2.173561 1.757831 - 8 H 2.948707 3.559497 2.180339 1.089234 2.556414 - 9 H 3.680145 3.674034 2.181575 1.085569 2.546530 - 10 H 0.968523 1.920944 4.590435 3.299418 5.336963 - 11 H 2.141664 2.201924 2.337908 1.086190 3.190770 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759985 0.000000 - 8 H 2.524814 3.082931 0.000000 - 9 H 3.085674 2.531737 1.773306 0.000000 - 10 H 4.625613 5.159467 2.951747 3.750047 0.000000 - 11 H 2.725803 2.735414 1.629649 1.661997 2.491213 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 2.74D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.761158 -0.447500 -0.401618 - 2 8 0 1.939604 0.700677 0.187559 - 3 6 0 -2.351038 0.235469 -0.329446 - 4 6 0 -1.174476 -0.306142 0.487684 - 5 1 0 -3.274435 -0.301507 -0.106039 - 6 1 0 -2.165950 0.143434 -1.398627 - 7 1 0 -2.524737 1.288429 -0.111069 - 8 1 0 -0.969788 -1.349110 0.249460 - 9 1 0 -1.346557 -0.209944 1.555201 - 10 1 0 1.977151 -1.219361 0.142086 - 11 1 0 -0.148694 0.046678 0.432034 - --------------------------------------------------------------------- - Rotational constants (GHZ): 16.8991034 2.1776429 2.1194421 - Leave Link 202 at Thu May 23 12:14:44 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 119.4717011541 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:14:44 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.17D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:14:45 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:14:45 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23881.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.996182 -0.087297 0.001082 -0.000478 Ang= -10.02 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.639315697004 - Leave Link 401 at Thu May 23 12:14:46 2019, MaxMem= 671088640 cpu: 16.4 elap: 0.9 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.692783407971 - DIIS: error= 3.32D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.692783407971 IErMin= 1 ErrMin= 3.32D-03 - ErrMax= 3.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-03 BMatP= 7.91D-03 - IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.995 Goal= None Shift= 0.000 - Gap= 0.976 Goal= None Shift= 0.000 - GapD= 0.976 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.05D-04 MaxDP=5.70D-03 OVMax= 1.93D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.695519046228 Delta-E= -0.002735638257 Rises=F Damp=F - DIIS: error= 7.80D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.695519046228 IErMin= 2 ErrMin= 7.80D-04 - ErrMax= 7.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-04 BMatP= 7.91D-03 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.80D-03 - Coeff-Com: -0.120D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.119D+00 0.112D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=6.70D-05 MaxDP=2.24D-03 DE=-2.74D-03 OVMax= 7.38D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.695703336174 Delta-E= -0.000184289946 Rises=F Damp=F - DIIS: error= 3.28D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.695703336174 IErMin= 3 ErrMin= 3.28D-04 - ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-05 BMatP= 3.60D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 - Coeff-Com: -0.568D-01 0.302D+00 0.755D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.566D-01 0.301D+00 0.756D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=2.04D-05 MaxDP=8.80D-04 DE=-1.84D-04 OVMax= 2.08D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.695719332535 Delta-E= -0.000015996361 Rises=F Damp=F - DIIS: error= 2.29D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.695719332535 IErMin= 4 ErrMin= 2.29D-04 - ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-05 BMatP= 8.06D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 - Coeff-Com: -0.668D-02-0.638D-01 0.413D+00 0.658D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.667D-02-0.637D-01 0.412D+00 0.659D+00 - Gap= 0.423 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=1.12D-05 MaxDP=3.84D-04 DE=-1.60D-05 OVMax= 1.37D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.695727160214 Delta-E= -0.000007827680 Rises=F Damp=F - DIIS: error= 8.73D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.695727160214 IErMin= 5 ErrMin= 8.73D-05 - ErrMax= 8.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.01D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.716D-02-0.876D-01 0.858D-01 0.322D+00 0.672D+00 - Coeff: 0.716D-02-0.876D-01 0.858D-01 0.322D+00 0.672D+00 - Gap= 0.423 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=4.24D-06 MaxDP=1.63D-04 DE=-7.83D-06 OVMax= 5.36D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.695721658983 Delta-E= 0.000005501231 Rises=F Damp=F - DIIS: error= 2.02D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.695721658983 IErMin= 1 ErrMin= 2.02D-05 - ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-07 BMatP= 7.28D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.423 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=4.24D-06 MaxDP=1.63D-04 DE= 5.50D-06 OVMax= 3.27D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.695721834162 Delta-E= -0.000000175179 Rises=F Damp=F - DIIS: error= 1.41D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.695721834162 IErMin= 2 ErrMin= 1.41D-05 - ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 7.28D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.217D+00 0.783D+00 - Coeff: 0.217D+00 0.783D+00 - Gap= 0.423 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=9.34D-07 MaxDP=3.43D-05 DE=-1.75D-07 OVMax= 1.88D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.695721878679 Delta-E= -0.000000044517 Rises=F Damp=F - DIIS: error= 1.32D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.695721878679 IErMin= 3 ErrMin= 1.32D-05 - ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.64D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.405D-01 0.432D+00 0.608D+00 - Coeff: -0.405D-01 0.432D+00 0.608D+00 - Gap= 0.423 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=6.07D-07 MaxDP=2.56D-05 DE=-4.45D-08 OVMax= 1.61D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.695721914072 Delta-E= -0.000000035393 Rises=F Damp=F - DIIS: error= 1.00D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.695721914072 IErMin= 4 ErrMin= 1.00D-05 - ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 1.05D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.427D-01 0.102D+00 0.246D+00 0.694D+00 - Coeff: -0.427D-01 0.102D+00 0.246D+00 0.694D+00 - Gap= 0.423 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=4.60D-07 MaxDP=2.30D-05 DE=-3.54D-08 OVMax= 1.50D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.695721933449 Delta-E= -0.000000019377 Rises=F Damp=F - DIIS: error= 8.62D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.695721933449 IErMin= 5 ErrMin= 8.62D-06 - ErrMax= 8.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-09 BMatP= 1.72D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.285D-01-0.263D+00-0.436D+00 0.205D-01 0.165D+01 - Coeff: 0.285D-01-0.263D+00-0.436D+00 0.205D-01 0.165D+01 - Gap= 0.423 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=1.12D-06 MaxDP=4.75D-05 DE=-1.94D-08 OVMax= 3.85D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.695721971370 Delta-E= -0.000000037921 Rises=F Damp=F - DIIS: error= 6.47D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.695721971370 IErMin= 6 ErrMin= 6.47D-06 - ErrMax= 6.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-09 BMatP= 9.55D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.190D-02 0.162D+00 0.226D+00-0.249D+00-0.139D+01 0.225D+01 - Coeff: 0.190D-02 0.162D+00 0.226D+00-0.249D+00-0.139D+01 0.225D+01 - Gap= 0.423 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=1.32D-06 MaxDP=5.74D-05 DE=-3.79D-08 OVMax= 4.63D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.695722002542 Delta-E= -0.000000031173 Rises=F Damp=F - DIIS: error= 3.98D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.695722002542 IErMin= 7 ErrMin= 3.98D-06 - ErrMax= 3.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 4.67D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.185D-01 0.219D+00 0.367D+00-0.146D+00-0.154D+01 0.596D+00 - Coeff-Com: 0.152D+01 - Coeff: -0.185D-01 0.219D+00 0.367D+00-0.146D+00-0.154D+01 0.596D+00 - Coeff: 0.152D+01 - Gap= 0.423 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=1.49D-06 MaxDP=6.58D-05 DE=-3.12D-08 OVMax= 5.21D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.695722020174 Delta-E= -0.000000017631 Rises=F Damp=F - DIIS: error= 1.31D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.695722020174 IErMin= 8 ErrMin= 1.31D-06 - ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-10 BMatP= 2.05D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.453D-02 0.127D-01 0.486D-01-0.357D-01 0.537D-02-0.427D+00 - Coeff-Com: 0.441D+00 0.959D+00 - Coeff: -0.453D-02 0.127D-01 0.486D-01-0.357D-01 0.537D-02-0.427D+00 - Coeff: 0.441D+00 0.959D+00 - Gap= 0.423 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=4.38D-07 MaxDP=2.00D-05 DE=-1.76D-08 OVMax= 1.53D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.695722022015 Delta-E= -0.000000001841 Rises=F Damp=F - DIIS: error= 5.40D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.695722022015 IErMin= 9 ErrMin= 5.40D-07 - ErrMax= 5.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 5.45D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.627D-02-0.727D-01-0.103D+00 0.878D-03 0.574D+00-0.221D+00 - Coeff-Com: -0.551D+00-0.153D-01 0.138D+01 - Coeff: 0.627D-02-0.727D-01-0.103D+00 0.878D-03 0.574D+00-0.221D+00 - Coeff: -0.551D+00-0.153D-01 0.138D+01 - Gap= 0.423 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=2.06D-07 MaxDP=9.91D-06 DE=-1.84D-09 OVMax= 7.03D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.695722022392 Delta-E= -0.000000000377 Rises=F Damp=F - DIIS: error= 2.22D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.695722022392 IErMin=10 ErrMin= 2.22D-07 - ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 1.70D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.302D-03 0.521D-02 0.878D-02-0.153D-01-0.591D-01 0.143D+00 - Coeff-Com: -0.530D-01-0.215D+00-0.123D+00 0.131D+01 - Coeff: 0.302D-03 0.521D-02 0.878D-02-0.153D-01-0.591D-01 0.143D+00 - Coeff: -0.530D-01-0.215D+00-0.123D+00 0.131D+01 - Gap= 0.423 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=5.11D-08 MaxDP=2.41D-06 DE=-3.77D-10 OVMax= 1.61D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.695722022416 Delta-E= -0.000000000024 Rises=F Damp=F - DIIS: error= 3.54D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.695722022416 IErMin=11 ErrMin= 3.54D-08 - ErrMax= 3.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-13 BMatP= 2.14D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.480D-03 0.705D-02 0.110D-01-0.550D-02-0.591D-01 0.464D-01 - Coeff-Com: 0.378D-01-0.374D-01-0.137D+00 0.224D+00 0.913D+00 - Coeff: -0.480D-03 0.705D-02 0.110D-01-0.550D-02-0.591D-01 0.464D-01 - Coeff: 0.378D-01-0.374D-01-0.137D+00 0.224D+00 0.913D+00 - Gap= 0.423 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=6.27D-09 MaxDP=2.61D-07 DE=-2.36D-11 OVMax= 1.83D-06 - - SCF Done: E(UM062X) = -230.695722022 A.U. after 16 cycles - NFock= 16 Conv=0.63D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - = 0.000000000000E+00 - KE= 2.295132622831D+02 PE=-7.799077192520D+02 EE= 2.002270337923D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7542, after 0.7500 - Leave Link 502 at Thu May 23 12:15:25 2019, MaxMem= 671088640 cpu: 542.5 elap: 39.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:15:26 2019, MaxMem= 671088640 cpu: 9.8 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:15:26 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:15:31 2019, MaxMem= 671088640 cpu: 102.2 elap: 5.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 2.04643702D-01-8.15956059D-01 2.21659541D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.002365025 0.025424901 0.014870576 - 2 8 0.006912599 -0.003857517 -0.013041407 - 3 6 0.013004492 -0.002663365 0.006653041 - 4 6 0.008443647 -0.004583293 -0.016892219 - 5 1 0.003536436 -0.001207143 -0.001514305 - 6 1 -0.000111977 0.000100197 0.000525793 - 7 1 -0.000256831 0.000507550 0.000560072 - 8 1 -0.010611907 0.000703004 -0.009172121 - 9 1 -0.008998459 -0.000446938 -0.008063153 - 10 1 0.005527273 -0.018788563 -0.000888228 - 11 1 -0.015080249 0.004811166 0.026961952 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.026961952 RMS 0.010189849 - Leave Link 716 at Thu May 23 12:15:31 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - GSVD: received Info= 1 from GESDD. - Internal Forces: Max 0.022019606 RMS 0.004532414 - Search for a saddle point. - Step number 15 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 11 14 15 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00528 0.00378 0.03040 0.07460 0.08936 - Eigenvalues --- 0.16437 0.17288 0.26796 0.359831000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - D12 D13 D14 D2 A15 - 1 0.53759 0.46942 0.45708 -0.40607 0.17129 - R9 D5 D11 D8 A13 - 1 -0.16291 -0.11804 -0.11758 -0.11671 -0.09205 - RFO step: Lambda0=2.372037253D-05 Lambda=-1.57083940D-03. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.02550463 RMS(Int)= 0.00441061 - Iteration 2 RMS(Cart)= 0.00262825 RMS(Int)= 0.00093898 - Iteration 3 RMS(Cart)= 0.00035385 RMS(Int)= 0.00086111 - Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00086111 - Iteration 1 RMS(Cart)= 0.00028321 RMS(Int)= 0.00022858 - Iteration 2 RMS(Cart)= 0.00014775 RMS(Int)= 0.00025071 - Iteration 3 RMS(Cart)= 0.00009178 RMS(Int)= 0.00027524 - Iteration 4 RMS(Cart)= 0.00005671 RMS(Int)= 0.00029281 - Iteration 5 RMS(Cart)= 0.00003491 RMS(Int)= 0.00030468 - Iteration 6 RMS(Cart)= 0.00002152 RMS(Int)= 0.00031250 - Iteration 7 RMS(Cart)= 0.00001332 RMS(Int)= 0.00031761 - Iteration 8 RMS(Cart)= 0.00000829 RMS(Int)= 0.00032093 - Iteration 9 RMS(Cart)= 0.00000520 RMS(Int)= 0.00032309 - Iteration 10 RMS(Cart)= 0.00000328 RMS(Int)= 0.00032450 - Iteration 11 RMS(Cart)= 0.00000209 RMS(Int)= 0.00032543 - Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00032604 - Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00032644 - ITry= 1 IFail=0 DXMaxC= 1.82D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.46193 0.00021 0.00000 0.01134 0.01187 2.47380 - R2 7.87855 -0.00434 0.00000 0.00000 -0.00000 7.87855 - R3 9.53626 -0.00293 0.00000 0.00000 -0.00000 9.53626 - R4 7.73759 -0.00842 0.00000 0.00000 0.00000 7.73760 - R5 8.75553 -0.00046 0.00000 0.00000 -0.00000 8.75552 - R6 5.57225 0.00412 0.00000 0.00000 -0.00000 5.57225 - R7 6.95447 0.01260 0.00000 0.00000 0.00000 6.95447 - R8 1.83024 0.00419 0.00000 0.00000 -0.00000 1.83024 - R9 4.16103 0.00284 0.00000 0.17487 0.17570 4.33673 - R10 2.89402 -0.00231 0.00000 -0.00596 -0.00593 2.88809 - R11 2.06224 0.00126 0.00000 0.00000 0.00001 2.06225 - R12 2.05787 -0.00053 0.00000 0.00000 0.00000 2.05787 - R13 2.05849 -0.00003 0.00000 0.00000 -0.00001 2.05848 - R14 4.12024 0.00139 0.00000 0.00000 0.00001 4.12025 - R15 4.12258 -0.00097 0.00000 0.00000 0.00000 4.12258 - R16 8.67467 -0.00093 0.00000 0.00000 -0.00000 8.67466 - R17 2.05835 0.00088 0.00000 0.00066 0.00001 2.05837 - R18 2.05143 0.00213 0.00000 0.00285 0.00378 2.05521 - R19 2.05260 -0.00144 0.00000 -0.01197 -0.01117 2.04143 - R20 3.32586 -0.00034 0.00000 0.00000 -0.00001 3.32585 - R21 3.32182 -0.00017 0.00000 0.00000 -0.00000 3.32182 - R22 4.83092 -0.00075 0.00000 0.00000 0.00000 4.83092 - R23 4.81225 -0.00389 0.00000 0.00000 -0.00001 4.81224 - R24 10.08540 0.00275 0.00000 0.00000 0.00000 10.08540 - R25 3.32589 -0.00023 0.00000 0.00000 0.00001 3.32590 - R26 4.77121 0.00175 0.00000 0.00000 -0.00001 4.77120 - R27 5.83108 -0.00009 0.00000 0.00000 0.00000 5.83108 - R28 8.74114 0.00653 0.00000 0.00000 0.00000 8.74114 - R29 5.82590 0.00337 0.00000 0.00000 0.00000 5.82590 - R30 4.78429 0.00222 0.00000 0.00000 0.00001 4.78429 - R31 9.74998 -0.00558 0.00000 0.00000 -0.00000 9.74998 - R32 3.35106 0.00032 0.00000 0.00000 -0.00000 3.35106 - R33 5.57799 0.00994 0.00000 0.00000 -0.00000 5.57799 - R34 7.08656 -0.00778 0.00000 0.00000 0.00000 7.08656 - A1 2.00197 -0.02202 0.00000 -0.07350 -0.07337 1.92861 - A2 1.22233 0.00181 0.00000 -0.07357 -0.07335 1.14898 - A3 1.94638 -0.00163 0.00000 -0.00033 -0.00022 1.94616 - A4 1.94271 0.00062 0.00000 -0.00023 -0.00058 1.94213 - A5 1.93628 0.00247 0.00000 0.00057 0.00081 1.93709 - A6 1.87887 -0.00077 0.00000 0.00000 -0.00001 1.87886 - A7 1.87515 -0.00096 0.00000 0.00000 -0.00000 1.87514 - A8 1.88139 0.00018 0.00000 -0.00000 0.00002 1.88141 - A9 1.94584 0.00206 0.00000 0.00355 0.00391 1.94975 - A10 1.95150 -0.00039 0.00000 0.00234 0.00179 1.95328 - A11 2.19361 -0.00720 0.00000 0.01729 0.01764 2.21125 - A12 1.90679 -0.00179 0.00000 -0.00241 -0.00260 1.90419 - A13 1.69346 0.00147 0.00000 -0.03649 -0.03727 1.65619 - A14 1.74294 0.00625 0.00000 0.01116 0.01146 1.75440 - A15 3.07551 -0.00166 0.00000 0.04709 0.04474 3.12026 - D1 -1.63546 0.00635 0.00000 -0.04386 -0.03693 -1.67239 - D2 -0.58485 -0.00448 0.00000 0.08680 0.08661 -0.49824 - D3 1.08817 -0.00066 0.00000 -0.00003 -0.00066 1.08751 - D4 -1.05215 0.00045 0.00000 -0.00118 -0.00143 -1.05358 - D5 3.11971 -0.00218 0.00000 -0.03622 -0.03759 3.08213 - D6 -1.01047 0.00100 0.00000 0.00036 -0.00009 -1.01056 - D7 3.13240 0.00212 0.00000 -0.00080 -0.00086 3.13154 - D8 1.02108 -0.00051 0.00000 -0.03584 -0.03702 0.98406 - D9 -3.10547 -0.00130 0.00000 0.00013 -0.00027 -3.10573 - D10 1.03741 -0.00019 0.00000 -0.00102 -0.00104 1.03637 - D11 -1.07392 -0.00282 0.00000 -0.03606 -0.03719 -1.11112 - D12 -1.23420 -0.00212 0.00000 -0.00787 -0.00756 -1.24176 - D13 0.91054 -0.00231 0.00000 -0.02654 -0.02659 0.88394 - D14 2.84813 -0.00258 0.00000 -0.03533 -0.03586 2.81227 - Item Value Threshold Converged? - Maximum Force 0.006839 0.000450 NO - RMS Force 0.001751 0.000300 NO - Maximum Displacement 0.181508 0.001800 NO - RMS Displacement 0.028132 0.001200 NO - Predicted change in Energy=-9.012194D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:15:31 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.885762 0.479875 -0.007318 - 2 8 0 2.073018 -0.585234 0.730354 - 3 6 0 -2.270529 0.287233 0.257122 - 4 6 0 -1.056193 -0.260816 -0.491727 - 5 1 0 -3.144300 0.355348 -0.393119 - 6 1 0 -2.074714 1.282849 0.652448 - 7 1 0 -2.536074 -0.357115 1.094304 - 8 1 0 -0.758234 0.393606 -1.309895 - 9 1 0 -1.237063 -1.259487 -0.882563 - 10 1 0 2.166496 0.314451 -0.919381 - 11 1 0 -0.056365 -0.380228 -0.100468 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.309077 0.000000 - 3 C 4.169148 4.455508 0.000000 - 4 C 3.072195 3.375010 1.528314 0.000000 - 5 H 5.046373 5.419160 1.091297 2.179351 0.000000 - 6 H 4.094561 4.549669 1.088980 2.174723 1.759966 - 7 H 4.633223 4.629064 1.089299 2.171362 1.757830 - 8 H 2.948707 3.624464 2.180342 1.089241 2.556414 - 9 H 3.680146 3.743362 2.181576 1.087571 2.546527 - 10 H 0.968523 1.881435 4.590434 3.301446 5.336964 - 11 H 2.126103 2.294900 2.340063 1.080278 3.187799 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759991 0.000000 - 8 H 2.524810 3.082932 0.000000 - 9 H 3.085675 2.531740 1.773304 0.000000 - 10 H 4.625614 5.159466 2.951747 3.750047 0.000000 - 11 H 2.721477 2.752630 1.598172 1.666979 2.468665 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 9.55D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.733506 -0.465688 -0.393717 - 2 8 0 2.024937 0.683722 0.160905 - 3 6 0 -2.378342 0.220860 -0.337537 - 4 6 0 -1.197170 -0.259948 0.504721 - 5 1 0 -3.299566 -0.298401 -0.068013 - 6 1 0 -2.202015 0.051198 -1.398669 - 7 1 0 -2.550839 1.286924 -0.194978 - 8 1 0 -0.991475 -1.317415 0.343786 - 9 1 0 -1.358134 -0.086195 1.566187 - 10 1 0 1.954406 -1.195920 0.202941 - 11 1 0 -0.166849 0.050066 0.408133 - --------------------------------------------------------------------- - Rotational constants (GHZ): 17.2287391 2.1177437 2.0691734 - Leave Link 202 at Thu May 23 12:15:31 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 118.9218564368 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:15:31 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.15D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:15:32 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:15:32 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23881.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999616 0.027326 -0.001589 0.004370 Ang= 3.18 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.640136703402 - Leave Link 401 at Thu May 23 12:15:32 2019, MaxMem= 671088640 cpu: 10.7 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.691461088224 - DIIS: error= 2.81D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.691461088224 IErMin= 1 ErrMin= 2.81D-03 - ErrMax= 2.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.05D-02 - IDIUse=3 WtCom= 9.72D-01 WtEn= 2.81D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.998 Goal= None Shift= 0.000 - Gap= 0.983 Goal= None Shift= 0.000 - GapD= 0.983 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.35D-04 MaxDP=6.61D-03 OVMax= 2.55D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.695953450541 Delta-E= -0.004492362317 Rises=F Damp=F - DIIS: error= 9.77D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.695953450541 IErMin= 2 ErrMin= 9.77D-04 - ErrMax= 9.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-04 BMatP= 1.05D-02 - IDIUse=3 WtCom= 9.90D-01 WtEn= 9.77D-03 - Coeff-Com: -0.197D+00 0.120D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.195D+00 0.120D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.293 Goal= None Shift= 0.000 - RMSDP=8.51D-05 MaxDP=2.33D-03 DE=-4.49D-03 OVMax= 1.17D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -230.696355790209 Delta-E= -0.000402339668 Rises=F Damp=F - DIIS: error= 3.20D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.696355790209 IErMin= 3 ErrMin= 3.20D-04 - ErrMax= 3.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-05 BMatP= 5.89D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 - Coeff-Com: -0.215D-01-0.660D-02 0.103D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.214D-01-0.658D-02 0.103D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.42D-05 MaxDP=8.30D-04 DE=-4.02D-04 OVMax= 3.81D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -230.696385964930 Delta-E= -0.000030174721 Rises=F Damp=F - DIIS: error= 1.88D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.696385964930 IErMin= 4 ErrMin= 1.88D-04 - ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 4.35D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 - Coeff-Com: 0.174D-01-0.153D+00 0.360D+00 0.776D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.174D-01-0.153D+00 0.359D+00 0.776D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.13D-05 MaxDP=4.75D-04 DE=-3.02D-05 OVMax= 2.56D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -230.696395293147 Delta-E= -0.000009328218 Rises=F Damp=F - DIIS: error= 1.53D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.696395293147 IErMin= 5 ErrMin= 1.53D-04 - ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 1.62D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 - Coeff-Com: 0.530D-02-0.151D-01-0.124D+00 0.257D-01 0.111D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.529D-02-0.151D-01-0.124D+00 0.256D-01 0.111D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=9.61D-06 MaxDP=4.28D-04 DE=-9.33D-06 OVMax= 2.97D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -230.696408312429 Delta-E= -0.000013019281 Rises=F Damp=F - DIIS: error= 1.13D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.696408312429 IErMin= 1 ErrMin= 1.13D-04 - ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 1.62D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=9.61D-06 MaxDP=4.28D-04 DE=-1.30D-05 OVMax= 2.00D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.696410814929 Delta-E= -0.000002502500 Rises=F Damp=F - DIIS: error= 1.01D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.696410814929 IErMin= 2 ErrMin= 1.01D-04 - ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-07 BMatP= 1.62D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 - Coeff-Com: 0.584D-01 0.942D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.583D-01 0.942D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=4.81D-06 MaxDP=2.04D-04 DE=-2.50D-06 OVMax= 1.67D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.696412589593 Delta-E= -0.000001774664 Rises=F Damp=F - DIIS: error= 8.77D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.696412589593 IErMin= 3 ErrMin= 8.77D-05 - ErrMax= 8.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-07 BMatP= 9.13D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.304D+00 0.350D+00 0.954D+00 - Coeff: -0.304D+00 0.350D+00 0.954D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=5.88D-06 MaxDP=2.57D-04 DE=-1.77D-06 OVMax= 2.06D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.696414504736 Delta-E= -0.000001915143 Rises=F Damp=F - DIIS: error= 7.50D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.696414504736 IErMin= 4 ErrMin= 7.50D-05 - ErrMax= 7.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-07 BMatP= 7.45D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.164D+00-0.110D+01 0.390D+00 0.187D+01 - Coeff: -0.164D+00-0.110D+01 0.390D+00 0.187D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.45D-05 MaxDP=6.15D-04 DE=-1.92D-06 OVMax= 5.11D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.696417940723 Delta-E= -0.000003435986 Rises=F Damp=F - DIIS: error= 4.17D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.696417940723 IErMin= 5 ErrMin= 4.17D-05 - ErrMax= 4.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 5.33D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.147D+00-0.120D+01-0.491D+00 0.154D+01 0.997D+00 - Coeff: 0.147D+00-0.120D+01-0.491D+00 0.154D+01 0.997D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.39D-05 MaxDP=6.03D-04 DE=-3.44D-06 OVMax= 4.89D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.696419583113 Delta-E= -0.000001642390 Rises=F Damp=F - DIIS: error= 1.61D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.696419583113 IErMin= 6 ErrMin= 1.61D-05 - ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-08 BMatP= 3.07D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.253D-01 0.527D+00-0.425D-01-0.765D+00-0.237D+00 0.149D+01 - Coeff: 0.253D-01 0.527D+00-0.425D-01-0.765D+00-0.237D+00 0.149D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=5.03D-06 MaxDP=2.13D-04 DE=-1.64D-06 OVMax= 1.77D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.696419791657 Delta-E= -0.000000208544 Rises=F Damp=F - DIIS: error= 5.93D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.696419791657 IErMin= 7 ErrMin= 5.93D-06 - ErrMax= 5.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-09 BMatP= 3.97D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.355D-01 0.403D+00 0.101D+00-0.478D+00-0.352D+00 0.211D+00 - Coeff-Com: 0.115D+01 - Coeff: -0.355D-01 0.403D+00 0.101D+00-0.478D+00-0.352D+00 0.211D+00 - Coeff: 0.115D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.67D-06 MaxDP=6.86D-05 DE=-2.09D-07 OVMax= 5.75D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.696419811373 Delta-E= -0.000000019716 Rises=F Damp=F - DIIS: error= 8.80D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.696419811373 IErMin= 8 ErrMin= 8.80D-07 - ErrMax= 8.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-10 BMatP= 7.20D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.554D-02 0.252D-01 0.617D-02-0.726D-02-0.430D-01-0.467D-01 - Coeff-Com: 0.128D+00 0.943D+00 - Coeff: -0.554D-02 0.252D-01 0.617D-02-0.726D-02-0.430D-01-0.467D-01 - Coeff: 0.128D+00 0.943D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.39D-07 MaxDP=5.92D-06 DE=-1.97D-08 OVMax= 4.38D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.696419811699 Delta-E= -0.000000000327 Rises=F Damp=F - DIIS: error= 4.00D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.696419811699 IErMin= 9 ErrMin= 4.00D-07 - ErrMax= 4.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-11 BMatP= 4.27D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.381D-02-0.496D-01-0.158D-01 0.683D-01 0.361D-01-0.360D-01 - Coeff-Com: -0.138D+00 0.213D+00 0.918D+00 - Coeff: 0.381D-02-0.496D-01-0.158D-01 0.683D-01 0.361D-01-0.360D-01 - Coeff: -0.138D+00 0.213D+00 0.918D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=4.07D-08 MaxDP=2.23D-06 DE=-3.27D-10 OVMax= 1.10D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.696419811752 Delta-E= -0.000000000053 Rises=F Damp=F - DIIS: error= 1.75D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.696419811752 IErMin=10 ErrMin= 1.75D-07 - ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 7.90D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.499D-03-0.194D-02-0.270D-02 0.341D-02 0.216D-02 0.724D-02 - Coeff-Com: -0.178D-01-0.110D+00 0.124D+00 0.995D+00 - Coeff: 0.499D-03-0.194D-02-0.270D-02 0.341D-02 0.216D-02 0.724D-02 - Coeff: -0.178D-01-0.110D+00 0.124D+00 0.995D+00 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.33D-08 MaxDP=7.31D-07 DE=-5.28D-11 OVMax= 2.62D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.696419811765 Delta-E= -0.000000000013 Rises=F Damp=F - DIIS: error= 1.18D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.696419811765 IErMin=11 ErrMin= 1.18D-07 - ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-12 BMatP= 1.59D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.570D-03 0.808D-02 0.965D-03-0.841D-02-0.765D-02 0.606D-02 - Coeff-Com: 0.239D-01-0.349D-01-0.192D+00-0.151D+00 0.136D+01 - Coeff: -0.570D-03 0.808D-02 0.965D-03-0.841D-02-0.765D-02 0.606D-02 - Coeff: 0.239D-01-0.349D-01-0.192D+00-0.151D+00 0.136D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.02D-08 MaxDP=5.67D-07 DE=-1.28D-11 OVMax= 2.14D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -230.696419811767 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 3.29D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.696419811767 IErMin=12 ErrMin= 3.29D-08 - ErrMax= 3.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-13 BMatP= 4.73D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.101D-03 0.102D-02-0.853D-05-0.531D-03-0.144D-02 0.468D-04 - Coeff-Com: 0.513D-02 0.112D-01-0.511D-01-0.184D+00 0.165D+00 0.105D+01 - Coeff: -0.101D-03 0.102D-02-0.853D-05-0.531D-03-0.144D-02 0.468D-04 - Coeff: 0.513D-02 0.112D-01-0.511D-01-0.184D+00 0.165D+00 0.105D+01 - Gap= 0.422 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.57D-09 MaxDP=1.56D-07 DE=-2.73D-12 OVMax= 7.70D-07 - - SCF Done: E(UM062X) = -230.696419812 A.U. after 17 cycles - NFock= 17 Conv=0.36D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 - = 0.000000000000E+00 - KE= 2.295173562686D+02 PE=-7.788007188443D+02 EE= 1.996650863271D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7543, after 0.7500 - Leave Link 502 at Thu May 23 12:16:14 2019, MaxMem= 671088640 cpu: 587.1 elap: 42.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:16:15 2019, MaxMem= 671088640 cpu: 5.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:16:15 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:16:20 2019, MaxMem= 671088640 cpu: 100.1 elap: 5.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.76211027D-01-7.98653956D-01 2.52555566D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001296844 0.011611307 0.011954723 - 2 8 0.003565586 0.001496238 -0.009485471 - 3 6 0.012590635 -0.001845196 0.007710038 - 4 6 0.007290073 -0.004703029 -0.021750119 - 5 1 0.003604959 -0.001251558 -0.001483693 - 6 1 -0.000288735 0.000165968 0.000607199 - 7 1 -0.000263682 0.000533056 0.000608918 - 8 1 -0.012985552 0.001254593 -0.010960561 - 9 1 -0.008047811 0.000621403 -0.007045990 - 10 1 0.004489402 -0.010410598 -0.001840943 - 11 1 -0.011251719 0.002527816 0.031685900 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.031685900 RMS 0.009286781 - Leave Link 716 at Thu May 23 12:16:20 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.010402267 RMS 0.003636405 - Search for a saddle point. - Step number 16 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 11 15 16 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00471 -0.00040 0.02812 0.07462 0.10427 - Eigenvalues --- 0.16456 0.17245 0.26853 0.356301000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - R9 D12 D13 D14 D2 - 1 0.60403 -0.41350 -0.38801 -0.37589 0.28998 - A2 A15 D1 A1 D5 - 1 -0.18957 -0.15500 -0.08620 0.08332 0.05784 - Eigenvalue 2 is -4.01D-04 should be greater than 0.000000 Eigenvector: - R9 D2 D12 A2 D14 - 1 0.68319 -0.34730 0.34221 -0.27610 0.26598 - D13 D1 D5 D8 D11 - 1 0.26567 -0.12792 -0.11816 -0.11812 -0.11779 - RFO step: Lambda0=2.093891006D-04 Lambda=-7.95880650D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.596 - Iteration 1 RMS(Cart)= 0.00308558 RMS(Int)= 0.05700926 - Iteration 2 RMS(Cart)= 0.00168046 RMS(Int)= 0.05355413 - Iteration 3 RMS(Cart)= 0.00152335 RMS(Int)= 0.05049322 - Iteration 4 RMS(Cart)= 0.00139228 RMS(Int)= 0.04774457 - Iteration 5 RMS(Cart)= 0.00128065 RMS(Int)= 0.04524384 - New curvilinear step failed, DQL= 6.25D+00 SP=-6.95D-02. - ITry= 1 IFail=1 DXMaxC= 5.34D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00297399 RMS(Int)= 0.05118107 - Iteration 2 RMS(Cart)= 0.00145685 RMS(Int)= 0.04838544 - Iteration 3 RMS(Cart)= 0.00134017 RMS(Int)= 0.04587424 - Iteration 4 RMS(Cart)= 0.00120575 RMS(Int)= 0.04362484 - Iteration 5 RMS(Cart)= 0.00108640 RMS(Int)= 0.04159711 - Iteration 6 RMS(Cart)= 0.00098475 RMS(Int)= 0.03975458 - Iteration 7 RMS(Cart)= 0.00089715 RMS(Int)= 0.03806730 - Iteration 8 RMS(Cart)= 0.00082087 RMS(Int)= 0.03650937 - New curvilinear step failed, DQL= 6.26D+00 SP=-7.37D-02. - ITry= 2 IFail=1 DXMaxC= 6.50D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00283558 RMS(Int)= 0.04551054 - Iteration 2 RMS(Cart)= 0.00119731 RMS(Int)= 0.04329276 - Iteration 3 RMS(Cart)= 0.00107780 RMS(Int)= 0.04130206 - Iteration 4 RMS(Cart)= 0.00097668 RMS(Int)= 0.03950226 - Iteration 5 RMS(Cart)= 0.00089008 RMS(Int)= 0.03786475 - Iteration 6 RMS(Cart)= 0.00081520 RMS(Int)= 0.03636657 - Iteration 7 RMS(Cart)= 0.00074992 RMS(Int)= 0.03498899 - Iteration 8 RMS(Cart)= 0.00069254 RMS(Int)= 0.03371644 - Iteration 9 RMS(Cart)= 0.00064177 RMS(Int)= 0.03253588 - Iteration 10 RMS(Cart)= 0.00059656 RMS(Int)= 0.03143611 - Iteration 11 RMS(Cart)= 0.00055606 RMS(Int)= 0.03040740 - Iteration 12 RMS(Cart)= 0.00051958 RMS(Int)= 0.02944097 - Iteration 13 RMS(Cart)= 0.00021452 RMS(Int)= 0.02906230 - New curvilinear step failed, DQL= 6.26D+00 SP=-7.75D-02. - ITry= 3 IFail=1 DXMaxC= 7.15D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00252995 RMS(Int)= 0.03988689 - Iteration 2 RMS(Cart)= 0.00092217 RMS(Int)= 0.03819915 - Iteration 3 RMS(Cart)= 0.00084151 RMS(Int)= 0.03666286 - Iteration 4 RMS(Cart)= 0.00077180 RMS(Int)= 0.03525690 - Iteration 5 RMS(Cart)= 0.00071102 RMS(Int)= 0.03396412 - Iteration 6 RMS(Cart)= 0.00065763 RMS(Int)= 0.03277038 - Iteration 7 RMS(Cart)= 0.00061042 RMS(Int)= 0.03166393 - Iteration 8 RMS(Cart)= 0.00056841 RMS(Int)= 0.03063485 - Iteration 9 RMS(Cart)= 0.00053084 RMS(Int)= 0.02967476 - Iteration 10 RMS(Cart)= 0.00049706 RMS(Int)= 0.02877645 - Iteration 11 RMS(Cart)= 0.00046656 RMS(Int)= 0.02793374 - Iteration 12 RMS(Cart)= 0.00043891 RMS(Int)= 0.02714125 - Iteration 13 RMS(Cart)= 0.00041375 RMS(Int)= 0.02639425 - Iteration 14 RMS(Cart)= 0.00039076 RMS(Int)= 0.02568862 - Iteration 15 RMS(Cart)= 0.00036970 RMS(Int)= 0.02502069 - Iteration 16 RMS(Cart)= 0.00035034 RMS(Int)= 0.02438718 - Iteration 17 RMS(Cart)= 0.00033250 RMS(Int)= 0.02378516 - Iteration 18 RMS(Cart)= 0.00031601 RMS(Int)= 0.02321194 - Iteration 19 RMS(Cart)= 0.00030072 RMS(Int)= 0.02266509 - Iteration 20 RMS(Cart)= 0.00028651 RMS(Int)= 0.02214230 - Iteration 21 RMS(Cart)= 0.00011989 RMS(Int)= 0.02193192 - Iteration 22 RMS(Cart)= 0.00011762 RMS(Int)= 0.02172533 - New curvilinear step failed, DQL= 6.27D+00 SP=-8.08D-02. - ITry= 4 IFail=1 DXMaxC= 7.63D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00216852 RMS(Int)= 0.03426256 - Iteration 2 RMS(Cart)= 0.00068677 RMS(Int)= 0.03301867 - Iteration 3 RMS(Cart)= 0.00063451 RMS(Int)= 0.03187160 - Iteration 4 RMS(Cart)= 0.00058848 RMS(Int)= 0.03080957 - Iteration 5 RMS(Cart)= 0.00054767 RMS(Int)= 0.02982274 - Iteration 6 RMS(Cart)= 0.00051128 RMS(Int)= 0.02890281 - Iteration 7 RMS(Cart)= 0.00047865 RMS(Int)= 0.02804274 - Iteration 8 RMS(Cart)= 0.00044925 RMS(Int)= 0.02723648 - Iteration 9 RMS(Cart)= 0.00042265 RMS(Int)= 0.02647880 - Iteration 10 RMS(Cart)= 0.00039849 RMS(Int)= 0.02576518 - Iteration 11 RMS(Cart)= 0.00037647 RMS(Int)= 0.02509166 - Iteration 12 RMS(Cart)= 0.00035632 RMS(Int)= 0.02445475 - Iteration 13 RMS(Cart)= 0.00033783 RMS(Int)= 0.02385138 - Iteration 14 RMS(Cart)= 0.00032082 RMS(Int)= 0.02327883 - Iteration 15 RMS(Cart)= 0.00030513 RMS(Int)= 0.02273467 - Iteration 16 RMS(Cart)= 0.00029061 RMS(Int)= 0.02221673 - Iteration 17 RMS(Cart)= 0.00027715 RMS(Int)= 0.02172308 - Iteration 18 RMS(Cart)= 0.00026464 RMS(Int)= 0.02125195 - Iteration 19 RMS(Cart)= 0.00025299 RMS(Int)= 0.02080176 - Iteration 20 RMS(Cart)= 0.00024213 RMS(Int)= 0.02037108 - Iteration 21 RMS(Cart)= 0.00023198 RMS(Int)= 0.01995861 - Iteration 22 RMS(Cart)= 0.00022248 RMS(Int)= 0.01956316 - Iteration 23 RMS(Cart)= 0.00021356 RMS(Int)= 0.01918365 - Iteration 24 RMS(Cart)= 0.00020519 RMS(Int)= 0.01881908 - Iteration 25 RMS(Cart)= 0.00019732 RMS(Int)= 0.01846854 - Iteration 26 RMS(Cart)= 0.00018990 RMS(Int)= 0.01813120 - Iteration 27 RMS(Cart)= 0.00018291 RMS(Int)= 0.01780628 - Iteration 28 RMS(Cart)= 0.00017630 RMS(Int)= 0.01749307 - Iteration 29 RMS(Cart)= 0.00017006 RMS(Int)= 0.01719090 - Iteration 30 RMS(Cart)= 0.00016415 RMS(Int)= 0.01689917 - Iteration 31 RMS(Cart)= 0.00015854 RMS(Int)= 0.01661730 - Iteration 32 RMS(Cart)= 0.00015322 RMS(Int)= 0.01634475 - Iteration 33 RMS(Cart)= 0.00014817 RMS(Int)= 0.01608102 - Iteration 34 RMS(Cart)= 0.00014337 RMS(Int)= 0.01582566 - Iteration 35 RMS(Cart)= 0.00013880 RMS(Int)= 0.01557821 - Iteration 36 RMS(Cart)= 0.00013444 RMS(Int)= 0.01533825 - Iteration 37 RMS(Cart)= 0.00013029 RMS(Int)= 0.01510539 - Iteration 38 RMS(Cart)= 0.00012632 RMS(Int)= 0.01487924 - Iteration 39 RMS(Cart)= 0.00005351 RMS(Int)= 0.01478590 - Iteration 40 RMS(Cart)= 0.00005284 RMS(Int)= 0.01469370 - Iteration 41 RMS(Cart)= 0.00005218 RMS(Int)= 0.01460261 - New curvilinear step failed, DQL= 6.27D+00 SP=-8.37D-02. - ITry= 5 IFail=1 DXMaxC= 8.00D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00180710 RMS(Int)= 0.02861020 - Iteration 2 RMS(Cart)= 0.00049522 RMS(Int)= 0.02771999 - Iteration 3 RMS(Cart)= 0.00046185 RMS(Int)= 0.02689089 - Iteration 4 RMS(Cart)= 0.00043207 RMS(Int)= 0.02611622 - Iteration 5 RMS(Cart)= 0.00040535 RMS(Int)= 0.02539030 - Iteration 6 RMS(Cart)= 0.00038126 RMS(Int)= 0.02470826 - Iteration 7 RMS(Cart)= 0.00035944 RMS(Int)= 0.02406589 - Iteration 8 RMS(Cart)= 0.00033960 RMS(Int)= 0.02345955 - Iteration 9 RMS(Cart)= 0.00032149 RMS(Int)= 0.02288605 - Iteration 10 RMS(Cart)= 0.00030490 RMS(Int)= 0.02234259 - Iteration 11 RMS(Cart)= 0.00028967 RMS(Int)= 0.02182669 - Iteration 12 RMS(Cart)= 0.00027562 RMS(Int)= 0.02133617 - Iteration 13 RMS(Cart)= 0.00026265 RMS(Int)= 0.02086905 - Iteration 14 RMS(Cart)= 0.00025064 RMS(Int)= 0.02042361 - Iteration 15 RMS(Cart)= 0.00023948 RMS(Int)= 0.01999826 - Iteration 16 RMS(Cart)= 0.00022910 RMS(Int)= 0.01959159 - Iteration 17 RMS(Cart)= 0.00021942 RMS(Int)= 0.01920233 - Iteration 18 RMS(Cart)= 0.00021038 RMS(Int)= 0.01882931 - Iteration 19 RMS(Cart)= 0.00020192 RMS(Int)= 0.01847148 - Iteration 20 RMS(Cart)= 0.00019399 RMS(Int)= 0.01812788 - Iteration 21 RMS(Cart)= 0.00018654 RMS(Int)= 0.01779764 - Iteration 22 RMS(Cart)= 0.00017953 RMS(Int)= 0.01747994 - Iteration 23 RMS(Cart)= 0.00017293 RMS(Int)= 0.01717406 - Iteration 24 RMS(Cart)= 0.00016671 RMS(Int)= 0.01687932 - Iteration 25 RMS(Cart)= 0.00016083 RMS(Int)= 0.01659508 - Iteration 26 RMS(Cart)= 0.00015527 RMS(Int)= 0.01632077 - Iteration 27 RMS(Cart)= 0.00015001 RMS(Int)= 0.01605586 - Iteration 28 RMS(Cart)= 0.00014502 RMS(Int)= 0.01579986 - Iteration 29 RMS(Cart)= 0.00014029 RMS(Int)= 0.01555229 - Iteration 30 RMS(Cart)= 0.00013580 RMS(Int)= 0.01531273 - Iteration 31 RMS(Cart)= 0.00013152 RMS(Int)= 0.01508079 - Iteration 32 RMS(Cart)= 0.00012746 RMS(Int)= 0.01485609 - Iteration 33 RMS(Cart)= 0.00012358 RMS(Int)= 0.01463828 - Iteration 34 RMS(Cart)= 0.00011989 RMS(Int)= 0.01442705 - Iteration 35 RMS(Cart)= 0.00011637 RMS(Int)= 0.01422209 - Iteration 36 RMS(Cart)= 0.00011300 RMS(Int)= 0.01402310 - Iteration 37 RMS(Cart)= 0.00010978 RMS(Int)= 0.01382983 - Iteration 38 RMS(Cart)= 0.00010671 RMS(Int)= 0.01364203 - Iteration 39 RMS(Cart)= 0.00010376 RMS(Int)= 0.01345946 - Iteration 40 RMS(Cart)= 0.00010094 RMS(Int)= 0.01328188 - Iteration 41 RMS(Cart)= 0.00009824 RMS(Int)= 0.01310911 - Iteration 42 RMS(Cart)= 0.00009565 RMS(Int)= 0.01294093 - Iteration 43 RMS(Cart)= 0.00009316 RMS(Int)= 0.01277717 - Iteration 44 RMS(Cart)= 0.00009077 RMS(Int)= 0.01261764 - Iteration 45 RMS(Cart)= 0.00008847 RMS(Int)= 0.01246217 - Iteration 46 RMS(Cart)= 0.00008626 RMS(Int)= 0.01231062 - Iteration 47 RMS(Cart)= 0.00008414 RMS(Int)= 0.01216282 - Iteration 48 RMS(Cart)= 0.00008209 RMS(Int)= 0.01201864 - Iteration 49 RMS(Cart)= 0.00008013 RMS(Int)= 0.01187795 - Iteration 50 RMS(Cart)= 0.00007823 RMS(Int)= 0.01174061 - Iteration 51 RMS(Cart)= 0.00007640 RMS(Int)= 0.01160650 - Iteration 52 RMS(Cart)= 0.00007464 RMS(Int)= 0.01147551 - Iteration 53 RMS(Cart)= 0.00007293 RMS(Int)= 0.01134752 - Iteration 54 RMS(Cart)= 0.00007129 RMS(Int)= 0.01122243 - Iteration 55 RMS(Cart)= 0.00006970 RMS(Int)= 0.01110015 - Iteration 56 RMS(Cart)= 0.00006817 RMS(Int)= 0.01098057 - Iteration 57 RMS(Cart)= 0.00006669 RMS(Int)= 0.01086361 - Iteration 58 RMS(Cart)= 0.00006526 RMS(Int)= 0.01074917 - Iteration 59 RMS(Cart)= 0.00006387 RMS(Int)= 0.01063718 - Iteration 60 RMS(Cart)= 0.00006253 RMS(Int)= 0.01052755 - Iteration 61 RMS(Cart)= 0.00006123 RMS(Int)= 0.01042021 - Iteration 62 RMS(Cart)= 0.00005997 RMS(Int)= 0.01031509 - Iteration 63 RMS(Cart)= 0.00005875 RMS(Int)= 0.01021211 - Iteration 64 RMS(Cart)= 0.00005757 RMS(Int)= 0.01011122 - Iteration 65 RMS(Cart)= 0.00005642 RMS(Int)= 0.01001234 - Iteration 66 RMS(Cart)= 0.00005531 RMS(Int)= 0.00991541 - Iteration 67 RMS(Cart)= 0.00005423 RMS(Int)= 0.00982038 - Iteration 68 RMS(Cart)= 0.00005319 RMS(Int)= 0.00972719 - Iteration 69 RMS(Cart)= 0.00005217 RMS(Int)= 0.00963578 - Iteration 70 RMS(Cart)= 0.00005118 RMS(Int)= 0.00954611 - Iteration 71 RMS(Cart)= 0.00005022 RMS(Int)= 0.00945811 - Iteration 72 RMS(Cart)= 0.00004929 RMS(Int)= 0.00937176 - Iteration 73 RMS(Cart)= 0.00004839 RMS(Int)= 0.00928699 - Iteration 74 RMS(Cart)= 0.00004751 RMS(Int)= 0.00920376 - Iteration 75 RMS(Cart)= 0.00004665 RMS(Int)= 0.00912203 - Iteration 76 RMS(Cart)= 0.00004582 RMS(Int)= 0.00904177 - Iteration 77 RMS(Cart)= 0.00004501 RMS(Int)= 0.00896292 - Iteration 78 RMS(Cart)= 0.00004422 RMS(Int)= 0.00888545 - Iteration 79 RMS(Cart)= 0.00004345 RMS(Int)= 0.00880932 - Iteration 80 RMS(Cart)= 0.00004270 RMS(Int)= 0.00873450 - Iteration 81 RMS(Cart)= 0.00004197 RMS(Int)= 0.00866096 - Iteration 82 RMS(Cart)= 0.00004126 RMS(Int)= 0.00858865 - Iteration 83 RMS(Cart)= 0.00004057 RMS(Int)= 0.00851755 - Iteration 84 RMS(Cart)= 0.00003990 RMS(Int)= 0.00844763 - Iteration 85 RMS(Cart)= 0.00003924 RMS(Int)= 0.00837885 - Iteration 86 RMS(Cart)= 0.00003860 RMS(Int)= 0.00831119 - Iteration 87 RMS(Cart)= 0.00003797 RMS(Int)= 0.00824462 - Iteration 88 RMS(Cart)= 0.00003736 RMS(Int)= 0.00817911 - Iteration 89 RMS(Cart)= 0.00003676 RMS(Int)= 0.00811463 - Iteration 90 RMS(Cart)= 0.00003618 RMS(Int)= 0.00805116 - Iteration 91 RMS(Cart)= 0.00003561 RMS(Int)= 0.00798867 - Iteration 92 RMS(Cart)= 0.00003506 RMS(Int)= 0.00792714 - Iteration 93 RMS(Cart)= 0.00003452 RMS(Int)= 0.00786654 - Iteration 94 RMS(Cart)= 0.00003399 RMS(Int)= 0.00780686 - Iteration 95 RMS(Cart)= 0.00003347 RMS(Int)= 0.00774807 - Iteration 96 RMS(Cart)= 0.00003297 RMS(Int)= 0.00769014 - Iteration 97 RMS(Cart)= 0.00003247 RMS(Int)= 0.00763306 - Iteration 98 RMS(Cart)= 0.00003199 RMS(Int)= 0.00757681 - Iteration 99 RMS(Cart)= 0.00003152 RMS(Int)= 0.00752136 - Iteration100 RMS(Cart)= 0.00001351 RMS(Int)= 0.00749791 - New curvilinear step not converged. - ITry= 6 IFail=1 DXMaxC= 8.35D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00144568 RMS(Int)= 0.02293209 - Iteration 2 RMS(Cart)= 0.00055550 RMS(Int)= 0.02192952 - Iteration 3 RMS(Cart)= 0.00050537 RMS(Int)= 0.02101952 - Iteration 4 RMS(Cart)= 0.00046194 RMS(Int)= 0.02018946 - Iteration 5 RMS(Cart)= 0.00042400 RMS(Int)= 0.01942901 - Iteration 6 RMS(Cart)= 0.00039064 RMS(Int)= 0.01872961 - Iteration 7 RMS(Cart)= 0.00036114 RMS(Int)= 0.01808404 - Iteration 8 RMS(Cart)= 0.00033491 RMS(Int)= 0.01748622 - Iteration 9 RMS(Cart)= 0.00031149 RMS(Int)= 0.01693095 - Iteration 10 RMS(Cart)= 0.00029048 RMS(Int)= 0.01641378 - Iteration 11 RMS(Cart)= 0.00027155 RMS(Int)= 0.01593086 - Iteration 12 RMS(Cart)= 0.00025444 RMS(Int)= 0.01547885 - Iteration 13 RMS(Cart)= 0.00023892 RMS(Int)= 0.01505484 - Iteration 14 RMS(Cart)= 0.00022510 RMS(Int)= 0.01465573 - Iteration 15 RMS(Cart)= 0.00021215 RMS(Int)= 0.01427991 - Iteration 16 RMS(Cart)= 0.00020030 RMS(Int)= 0.01392539 - Iteration 17 RMS(Cart)= 0.00018942 RMS(Int)= 0.01359037 - Iteration 18 RMS(Cart)= 0.00017942 RMS(Int)= 0.01327328 - Iteration 19 RMS(Cart)= 0.00017019 RMS(Int)= 0.01297269 - Iteration 20 RMS(Cart)= 0.00016167 RMS(Int)= 0.01268734 - Iteration 21 RMS(Cart)= 0.00015378 RMS(Int)= 0.01241608 - Iteration 22 RMS(Cart)= 0.00014646 RMS(Int)= 0.01215788 - Iteration 23 RMS(Cart)= 0.00013966 RMS(Int)= 0.01191182 - Iteration 24 RMS(Cart)= 0.00013332 RMS(Int)= 0.01167704 - Iteration 25 RMS(Cart)= 0.00012742 RMS(Int)= 0.01145278 - Iteration 26 RMS(Cart)= 0.00012189 RMS(Int)= 0.01123834 - Iteration 27 RMS(Cart)= 0.00011673 RMS(Int)= 0.01103308 - Iteration 28 RMS(Cart)= 0.00011189 RMS(Int)= 0.01083642 - Iteration 29 RMS(Cart)= 0.00010735 RMS(Int)= 0.01064782 - Iteration 30 RMS(Cart)= 0.00010308 RMS(Int)= 0.01046678 - Iteration 31 RMS(Cart)= 0.00009907 RMS(Int)= 0.01029286 - Iteration 32 RMS(Cart)= 0.00009529 RMS(Int)= 0.01012563 - Iteration 33 RMS(Cart)= 0.00009173 RMS(Int)= 0.00996472 - Iteration 34 RMS(Cart)= 0.00008836 RMS(Int)= 0.00980976 - Iteration 35 RMS(Cart)= 0.00008518 RMS(Int)= 0.00966043 - Iteration 36 RMS(Cart)= 0.00008218 RMS(Int)= 0.00951641 - Iteration 37 RMS(Cart)= 0.00007933 RMS(Int)= 0.00937743 - Iteration 38 RMS(Cart)= 0.00007663 RMS(Int)= 0.00924321 - Iteration 39 RMS(Cart)= 0.00007407 RMS(Int)= 0.00911352 - Iteration 40 RMS(Cart)= 0.00007163 RMS(Int)= 0.00898812 - Iteration 41 RMS(Cart)= 0.00006932 RMS(Int)= 0.00886680 - Iteration 42 RMS(Cart)= 0.00006713 RMS(Int)= 0.00874935 - Iteration 43 RMS(Cart)= 0.00006503 RMS(Int)= 0.00863560 - Iteration 44 RMS(Cart)= 0.00006304 RMS(Int)= 0.00852535 - Iteration 45 RMS(Cart)= 0.00006114 RMS(Int)= 0.00841846 - Iteration 46 RMS(Cart)= 0.00005933 RMS(Int)= 0.00831475 - Iteration 47 RMS(Cart)= 0.00005760 RMS(Int)= 0.00821409 - Iteration 48 RMS(Cart)= 0.00005594 RMS(Int)= 0.00811635 - Iteration 49 RMS(Cart)= 0.00005436 RMS(Int)= 0.00802139 - Iteration 50 RMS(Cart)= 0.00005285 RMS(Int)= 0.00792908 - Iteration 51 RMS(Cart)= 0.00005140 RMS(Int)= 0.00783932 - Iteration 52 RMS(Cart)= 0.00005001 RMS(Int)= 0.00775200 - Iteration 53 RMS(Cart)= 0.00004868 RMS(Int)= 0.00766702 - Iteration 54 RMS(Cart)= 0.00004741 RMS(Int)= 0.00758427 - Iteration 55 RMS(Cart)= 0.00004619 RMS(Int)= 0.00750368 - Iteration 56 RMS(Cart)= 0.00004501 RMS(Int)= 0.00742514 - Iteration 57 RMS(Cart)= 0.00004388 RMS(Int)= 0.00734859 - Iteration 58 RMS(Cart)= 0.00004280 RMS(Int)= 0.00727394 - Iteration 59 RMS(Cart)= 0.00004176 RMS(Int)= 0.00720111 - Iteration 60 RMS(Cart)= 0.00004075 RMS(Int)= 0.00713005 - Iteration 61 RMS(Cart)= 0.00003979 RMS(Int)= 0.00706068 - Iteration 62 RMS(Cart)= 0.00003886 RMS(Int)= 0.00699294 - Iteration 63 RMS(Cart)= 0.00003796 RMS(Int)= 0.00692677 - Iteration 64 RMS(Cart)= 0.00003710 RMS(Int)= 0.00686211 - Iteration 65 RMS(Cart)= 0.00003627 RMS(Int)= 0.00679891 - Iteration 66 RMS(Cart)= 0.00003547 RMS(Int)= 0.00673712 - Iteration 67 RMS(Cart)= 0.00003469 RMS(Int)= 0.00667668 - Iteration 68 RMS(Cart)= 0.00003394 RMS(Int)= 0.00661756 - Iteration 69 RMS(Cart)= 0.00003322 RMS(Int)= 0.00655970 - Iteration 70 RMS(Cart)= 0.00003252 RMS(Int)= 0.00650306 - Iteration 71 RMS(Cart)= 0.00003185 RMS(Int)= 0.00644761 - Iteration 72 RMS(Cart)= 0.00003119 RMS(Int)= 0.00639330 - Iteration 73 RMS(Cart)= 0.00003056 RMS(Int)= 0.00634009 - Iteration 74 RMS(Cart)= 0.00002995 RMS(Int)= 0.00628796 - Iteration 75 RMS(Cart)= 0.00002936 RMS(Int)= 0.00623686 - Iteration 76 RMS(Cart)= 0.00002879 RMS(Int)= 0.00618676 - Iteration 77 RMS(Cart)= 0.00002823 RMS(Int)= 0.00613763 - Iteration 78 RMS(Cart)= 0.00002769 RMS(Int)= 0.00608945 - Iteration 79 RMS(Cart)= 0.00002717 RMS(Int)= 0.00604218 - Iteration 80 RMS(Cart)= 0.00002666 RMS(Int)= 0.00599579 - Iteration 81 RMS(Cart)= 0.00002617 RMS(Int)= 0.00595026 - Iteration 82 RMS(Cart)= 0.00002570 RMS(Int)= 0.00590556 - Iteration 83 RMS(Cart)= 0.00002523 RMS(Int)= 0.00586167 - Iteration 84 RMS(Cart)= 0.00002479 RMS(Int)= 0.00581857 - Iteration 85 RMS(Cart)= 0.00002435 RMS(Int)= 0.00577623 - Iteration 86 RMS(Cart)= 0.00002393 RMS(Int)= 0.00573463 - Iteration 87 RMS(Cart)= 0.00002351 RMS(Int)= 0.00569375 - Iteration 88 RMS(Cart)= 0.00002311 RMS(Int)= 0.00565357 - Iteration 89 RMS(Cart)= 0.00002272 RMS(Int)= 0.00561407 - Iteration 90 RMS(Cart)= 0.00002234 RMS(Int)= 0.00557523 - Iteration 91 RMS(Cart)= 0.00002198 RMS(Int)= 0.00553704 - Iteration 92 RMS(Cart)= 0.00002162 RMS(Int)= 0.00549947 - Iteration 93 RMS(Cart)= 0.00002127 RMS(Int)= 0.00546251 - Iteration 94 RMS(Cart)= 0.00002093 RMS(Int)= 0.00542615 - Iteration 95 RMS(Cart)= 0.00002060 RMS(Int)= 0.00539037 - Iteration 96 RMS(Cart)= 0.00002027 RMS(Int)= 0.00535514 - Iteration 97 RMS(Cart)= 0.00001996 RMS(Int)= 0.00532047 - Iteration 98 RMS(Cart)= 0.00001965 RMS(Int)= 0.00528633 - Iteration 99 RMS(Cart)= 0.00001935 RMS(Int)= 0.00525272 - Iteration100 RMS(Cart)= 0.00001906 RMS(Int)= 0.00521961 - New curvilinear step not converged. - ITry= 7 IFail=1 DXMaxC= 6.96D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00324236 RMS(Int)= 0.01260659 - Iteration 2 RMS(Cart)= 0.00302281 RMS(Int)= 0.00674934 - Iteration 3 RMS(Cart)= 0.00270821 RMS(Int)= 0.00223157 - Iteration 4 RMS(Cart)= 0.00180355 RMS(Int)= 0.00024402 - Iteration 5 RMS(Cart)= 0.00006747 RMS(Int)= 0.00012445 - Iteration 6 RMS(Cart)= 0.00000108 RMS(Int)= 0.00012445 - Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012445 - Iteration 1 RMS(Cart)= 0.00004166 RMS(Int)= 0.00002338 - Iteration 2 RMS(Cart)= 0.00001571 RMS(Int)= 0.00002546 - Iteration 3 RMS(Cart)= 0.00000825 RMS(Int)= 0.00002745 - Iteration 4 RMS(Cart)= 0.00000473 RMS(Int)= 0.00002879 - Iteration 5 RMS(Cart)= 0.00000279 RMS(Int)= 0.00002969 - Iteration 6 RMS(Cart)= 0.00000167 RMS(Int)= 0.00003029 - Iteration 7 RMS(Cart)= 0.00000101 RMS(Int)= 0.00003069 - Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00003097 - ITry= 8 IFail=0 DXMaxC= 6.58D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47380 -0.00185 0.00000 -0.00903 -0.00273 2.47107 - R2 7.87855 -0.00408 0.00000 0.00000 0.00000 7.87855 - R3 9.53626 -0.00245 0.00000 0.00000 -0.00000 9.53626 - R4 7.73760 -0.00708 0.00000 0.00000 -0.00000 7.73760 - R5 8.75552 -0.00105 0.00000 0.00000 0.00000 8.75553 - R6 5.57225 0.00590 0.00000 0.00000 0.00000 5.57225 - R7 6.95447 0.01040 0.00000 0.00000 -0.00000 6.95447 - R8 1.83024 0.00420 0.00000 0.00000 -0.00000 1.83024 - R9 4.33673 0.00142 0.00000 0.25796 0.07736 4.41409 - R10 2.88809 -0.00141 0.00000 0.00026 0.00003 2.88812 - R11 2.06225 0.00130 0.00000 0.00000 -0.00000 2.06225 - R12 2.05787 -0.00055 0.00000 0.00000 0.00000 2.05787 - R13 2.05848 -0.00012 0.00000 0.00000 0.00000 2.05848 - R14 4.12025 0.00147 0.00000 0.00000 -0.00000 4.12025 - R15 4.12258 -0.00077 0.00000 0.00000 -0.00000 4.12258 - R16 8.67466 -0.00127 0.00000 0.00000 0.00000 8.67466 - R17 2.05837 0.00176 0.00000 0.00138 0.00047 2.05884 - R18 2.05521 0.00047 0.00000 -0.00077 -0.00026 2.05495 - R19 2.04143 0.00218 0.00000 0.00086 0.00023 2.04166 - R20 3.32585 -0.00038 0.00000 0.00000 0.00000 3.32586 - R21 3.32182 -0.00018 0.00000 0.00000 0.00000 3.32182 - R22 4.83092 -0.00114 0.00000 0.00000 -0.00000 4.83092 - R23 4.81224 -0.00319 0.00000 0.00000 0.00000 4.81224 - R24 10.08540 0.00193 0.00000 0.00000 -0.00000 10.08540 - R25 3.32590 -0.00036 0.00000 0.00000 -0.00001 3.32590 - R26 4.77120 0.00237 0.00000 0.00000 0.00000 4.77120 - R27 5.83108 0.00004 0.00000 0.00000 -0.00000 5.83108 - R28 8.74114 0.00455 0.00000 0.00000 -0.00000 8.74114 - R29 5.82590 0.00337 0.00000 0.00000 -0.00000 5.82590 - R30 4.78429 0.00204 0.00000 0.00000 -0.00000 4.78429 - R31 9.74998 -0.00453 0.00000 0.00000 0.00000 9.74998 - R32 3.35106 -0.00000 0.00000 0.00000 0.00000 3.35106 - R33 5.57799 0.00930 0.00000 0.00000 0.00000 5.57799 - R34 7.08656 -0.00539 0.00000 0.00000 -0.00000 7.08656 - A1 1.92861 -0.00895 0.00000 0.02554 0.00724 1.93585 - A2 1.14898 0.00130 0.00000 -0.11328 -0.03374 1.11524 - A3 1.94616 -0.00167 0.00000 0.00030 0.00009 1.94625 - A4 1.94213 0.00112 0.00000 0.00025 0.00009 1.94222 - A5 1.93709 0.00204 0.00000 -0.00055 -0.00018 1.93690 - A6 1.87886 -0.00081 0.00000 -0.00000 0.00001 1.87886 - A7 1.87514 -0.00093 0.00000 -0.00000 0.00000 1.87515 - A8 1.88141 0.00015 0.00000 -0.00000 -0.00001 1.88140 - A9 1.94975 0.00103 0.00000 -0.00096 -0.00029 1.94946 - A10 1.95328 0.00010 0.00000 0.00026 0.00013 1.95341 - A11 2.21125 -0.00877 0.00000 -0.02012 -0.00655 2.20470 - A12 1.90419 -0.00152 0.00000 -0.00042 -0.00014 1.90405 - A13 1.65619 0.00364 0.00000 -0.03805 -0.01124 1.64494 - A14 1.75440 0.00628 0.00000 0.05866 0.01782 1.77223 - A15 3.12026 -0.00322 0.00000 0.05373 0.01605 3.13631 - D1 -1.67239 0.00569 0.00000 -0.05400 -0.01694 -1.68933 - D2 -0.49824 -0.00858 0.00000 -0.21333 -0.06409 -0.56233 - D3 1.08751 -0.00069 0.00000 0.00008 0.00005 1.08756 - D4 -1.05358 0.00046 0.00000 0.00113 0.00035 -1.05322 - D5 3.08213 -0.00111 0.00000 -0.07226 -0.02159 3.06054 - D6 -1.01056 0.00070 0.00000 -0.00030 -0.00008 -1.01064 - D7 3.13154 0.00185 0.00000 0.00075 0.00022 3.13176 - D8 0.98406 0.00029 0.00000 -0.07263 -0.02172 0.96233 - D9 -3.10573 -0.00161 0.00000 -0.00009 -0.00001 -3.10574 - D10 1.03637 -0.00046 0.00000 0.00096 0.00029 1.03666 - D11 -1.11112 -0.00203 0.00000 -0.07243 -0.02165 -1.13277 - D12 -1.24176 -0.00314 0.00000 0.21909 0.06563 -1.17613 - D13 0.88394 -0.00328 0.00000 0.17108 0.05137 0.93531 - D14 2.81227 -0.00300 0.00000 0.17133 0.05137 2.86364 - Item Value Threshold Converged? - Maximum Force 0.002344 0.000450 NO - RMS Force 0.000697 0.000300 NO - Maximum Displacement 0.065813 0.001800 NO - RMS Displacement 0.010854 0.001200 NO - Predicted change in Energy=-7.650908D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:16:20 2019, MaxMem= 671088640 cpu: 5.0 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.883057 0.469493 -0.007837 - 2 8 0 2.107845 -0.576884 0.743476 - 3 6 0 -2.273659 0.286238 0.256622 - 4 6 0 -1.060777 -0.262491 -0.494110 - 5 1 0 -3.147358 0.358721 -0.393239 - 6 1 0 -2.075317 1.280016 0.655298 - 7 1 0 -2.540668 -0.360287 1.091660 - 8 1 0 -0.761347 0.394180 -1.310269 - 9 1 0 -1.244198 -1.259164 -0.888461 - 10 1 0 2.163238 0.306468 -0.920502 - 11 1 0 -0.059013 -0.365807 -0.102880 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.307634 0.000000 - 3 C 4.169150 4.492169 0.000000 - 4 C 3.072200 3.416229 1.528328 0.000000 - 5 H 5.046373 5.457530 1.091294 2.179427 0.000000 - 6 H 4.094560 4.577630 1.088980 2.174801 1.759968 - 7 H 4.633224 4.666564 1.089301 2.171246 1.757831 - 8 H 2.948707 3.659658 2.180341 1.089491 2.556414 - 9 H 3.680146 3.790107 2.181575 1.087434 2.546530 - 10 H 0.968523 1.884729 4.590435 3.301484 5.336963 - 11 H 2.116221 2.335838 2.336464 1.080401 3.185456 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759988 0.000000 - 8 H 2.524812 3.082931 0.000000 - 9 H 3.085674 2.531738 1.773305 0.000000 - 10 H 4.625613 5.159467 2.951748 3.750047 0.000000 - 11 H 2.710913 2.754191 1.590171 1.679252 2.461475 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 7.48D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.724679 -0.446853 -0.406822 - 2 8 0 2.056636 0.671127 0.184644 - 3 6 0 -2.386003 0.244149 -0.325481 - 4 6 0 -1.208511 -0.285265 0.492455 - 5 1 0 -3.309113 -0.287429 -0.088382 - 6 1 0 -2.206485 0.133748 -1.393874 - 7 1 0 -2.556916 1.300934 -0.124058 - 8 1 0 -1.004368 -1.332748 0.273153 - 9 1 0 -1.372700 -0.171059 1.561338 - 10 1 0 1.942192 -1.209782 0.148754 - 11 1 0 -0.176042 0.018833 0.398652 - --------------------------------------------------------------------- - Rotational constants (GHZ): 17.3323655 2.0966638 2.0494193 - Leave Link 202 at Thu May 23 12:16:20 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 118.7444307676 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:16:20 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.15D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:16:21 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:16:21 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23881.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999707 -0.024149 -0.000209 0.001712 Ang= -2.77 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.640238362684 - Leave Link 401 at Thu May 23 12:16:21 2019, MaxMem= 671088640 cpu: 10.7 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -230.695734526593 - DIIS: error= 1.23D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.695734526593 IErMin= 1 ErrMin= 1.23D-03 - ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 1.48D-03 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.995 Goal= None Shift= 0.000 - Gap= 0.980 Goal= None Shift= 0.000 - GapD= 0.980 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=8.93D-05 MaxDP=2.99D-03 OVMax= 1.24D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -230.696397138971 Delta-E= -0.000662612378 Rises=F Damp=F - DIIS: error= 4.52D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.696397138971 IErMin= 2 ErrMin= 4.52D-04 - ErrMax= 4.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-05 BMatP= 1.48D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.52D-03 - Coeff-Com: -0.217D+00 0.122D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.216D+00 0.122D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.21D-05 MaxDP=9.96D-04 DE=-6.63D-04 OVMax= 5.36D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -230.696460906614 Delta-E= -0.000063767642 Rises=F Damp=F - DIIS: error= 1.34D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.696460906614 IErMin= 3 ErrMin= 1.34D-04 - ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-06 BMatP= 8.76D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 - Coeff-Com: 0.301D-02-0.129D+00 0.113D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.300D-02-0.129D+00 0.113D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=9.56D-06 MaxDP=3.58D-04 DE=-6.38D-05 OVMax= 1.85D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -230.696465328703 Delta-E= -0.000004422090 Rises=F Damp=F - DIIS: error= 8.87D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.696465328703 IErMin= 1 ErrMin= 8.87D-05 - ErrMax= 8.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-06 BMatP= 6.16D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=9.56D-06 MaxDP=3.58D-04 DE=-4.42D-06 OVMax= 1.21D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.696465606343 Delta-E= -0.000000277639 Rises=F Damp=F - DIIS: error= 1.33D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.696465606343 IErMin= 1 ErrMin= 8.87D-05 - ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 6.16D-06 - IDIUse=3 WtCom= 4.64D-01 WtEn= 5.36D-01 - Coeff-Com: 0.595D+00 0.405D+00 - Coeff-En: 0.445D+00 0.555D+00 - Coeff: 0.514D+00 0.486D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=4.24D-06 MaxDP=1.88D-04 DE=-2.78D-07 OVMax= 6.11D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.696467746758 Delta-E= -0.000002140415 Rises=F Damp=F - DIIS: error= 5.77D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.696467746758 IErMin= 3 ErrMin= 5.77D-05 - ErrMax= 5.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 6.16D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.199D+00 0.152D+00 0.105D+01 - Coeff: -0.199D+00 0.152D+00 0.105D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.71D-06 MaxDP=1.74D-04 DE=-2.14D-06 OVMax= 1.19D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.696468634061 Delta-E= -0.000000887303 Rises=F Damp=F - DIIS: error= 4.96D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.696468634061 IErMin= 4 ErrMin= 4.96D-05 - ErrMax= 4.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 1.18D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.174D+00-0.654D-01 0.170D+00 0.107D+01 - Coeff: -0.174D+00-0.654D-01 0.170D+00 0.107D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.44D-06 MaxDP=1.52D-04 DE=-8.87D-07 OVMax= 1.17D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.696469211257 Delta-E= -0.000000577196 Rises=F Damp=F - DIIS: error= 3.84D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.696469211257 IErMin= 5 ErrMin= 3.84D-05 - ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 2.10D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.822D-01-0.950D-01-0.567D+00 0.161D+00 0.142D+01 - Coeff: 0.822D-01-0.950D-01-0.567D+00 0.161D+00 0.142D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=4.73D-06 MaxDP=2.11D-04 DE=-5.77D-07 OVMax= 1.65D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.696469825658 Delta-E= -0.000000614401 Rises=F Damp=F - DIIS: error= 2.69D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.696469825658 IErMin= 6 ErrMin= 2.69D-05 - ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.31D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.514D-01 0.122D+00 0.362D+00-0.979D+00-0.105D+01 0.250D+01 - Coeff: 0.514D-01 0.122D+00 0.362D+00-0.979D+00-0.105D+01 0.250D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=7.02D-06 MaxDP=3.10D-04 DE=-6.14D-07 OVMax= 2.47D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.696470403453 Delta-E= -0.000000577796 Rises=F Damp=F - DIIS: error= 1.29D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.696470403453 IErMin= 7 ErrMin= 1.29D-05 - ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 7.02D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.441D-01 0.108D+00 0.537D+00-0.412D+00-0.129D+01 0.685D+00 - Coeff-Com: 0.142D+01 - Coeff: -0.441D-01 0.108D+00 0.537D+00-0.412D+00-0.129D+01 0.685D+00 - Coeff: 0.142D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=5.55D-06 MaxDP=2.46D-04 DE=-5.78D-07 OVMax= 1.95D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.696470564689 Delta-E= -0.000000161236 Rises=F Damp=F - DIIS: error= 1.24D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.696470564689 IErMin= 8 ErrMin= 1.24D-06 - ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-10 BMatP= 2.12D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.164D-01 0.212D-01 0.129D+00-0.537D-01-0.293D+00 0.331D-01 - Coeff-Com: 0.390D+00 0.790D+00 - Coeff: -0.164D-01 0.212D-01 0.129D+00-0.537D-01-0.293D+00 0.331D-01 - Coeff: 0.390D+00 0.790D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=4.39D-07 MaxDP=1.86D-05 DE=-1.61D-07 OVMax= 1.53D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.696470566045 Delta-E= -0.000000001356 Rises=F Damp=F - DIIS: error= 3.46D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.696470566045 IErMin= 9 ErrMin= 3.46D-07 - ErrMax= 3.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 9.28D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.437D-02-0.152D-01-0.664D-01 0.609D-01 0.162D+00-0.117D+00 - Coeff-Com: -0.150D+00 0.175D+00 0.945D+00 - Coeff: 0.437D-02-0.152D-01-0.664D-01 0.609D-01 0.162D+00-0.117D+00 - Coeff: -0.150D+00 0.175D+00 0.945D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=7.31D-08 MaxDP=3.13D-06 DE=-1.36D-09 OVMax= 2.34D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.696470566127 Delta-E= -0.000000000082 Rises=F Damp=F - DIIS: error= 1.55D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.696470566127 IErMin=10 ErrMin= 1.55D-07 - ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 1.39D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.129D-02-0.243D-02-0.110D-01 0.806D-02 0.270D-01-0.137D-01 - Coeff-Com: -0.251D-01-0.631D-01 0.184D-01 0.106D+01 - Coeff: 0.129D-02-0.243D-02-0.110D-01 0.806D-02 0.270D-01-0.137D-01 - Coeff: -0.251D-01-0.631D-01 0.184D-01 0.106D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.45D-08 MaxDP=4.21D-07 DE=-8.16D-11 OVMax= 2.24D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.696470566139 Delta-E= -0.000000000012 Rises=F Damp=F - DIIS: error= 8.77D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.696470566139 IErMin=11 ErrMin= 8.77D-08 - ErrMax= 8.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-12 BMatP= 1.43D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.399D-03 0.161D-02 0.804D-02-0.727D-02-0.193D-01 0.130D-01 - Coeff-Com: 0.209D-01-0.388D-01-0.149D+00 0.164D+00 0.101D+01 - Coeff: -0.399D-03 0.161D-02 0.804D-02-0.727D-02-0.193D-01 0.130D-01 - Coeff: 0.209D-01-0.388D-01-0.149D+00 0.164D+00 0.101D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=7.39D-09 MaxDP=2.71D-07 DE=-1.20D-11 OVMax= 1.19D-06 - - SCF Done: E(UM062X) = -230.696470566 A.U. after 14 cycles - NFock= 14 Conv=0.74D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 - = 0.000000000000E+00 - KE= 2.295193868081D+02 PE=-7.784449557691D+02 EE= 1.994846676273D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7543, after 0.7500 - Leave Link 502 at Thu May 23 12:16:57 2019, MaxMem= 671088640 cpu: 497.0 elap: 35.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:16:57 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:16:57 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:17:02 2019, MaxMem= 671088640 cpu: 98.9 elap: 5.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.64628090D-01-8.15257761D-01 2.13147315D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000353592 0.013305775 0.011701664 - 2 8 0.003640781 0.000321571 -0.009430019 - 3 6 0.012380177 -0.001832880 0.007445756 - 4 6 0.007477335 -0.002977806 -0.021602215 - 5 1 0.003544187 -0.001245319 -0.001446656 - 6 1 -0.000278638 0.000158971 0.000579164 - 7 1 -0.000250463 0.000530913 0.000612655 - 8 1 -0.013677738 0.001324804 -0.011425266 - 9 1 -0.006988773 0.000545756 -0.006337271 - 10 1 0.005152214 -0.010991240 -0.001735276 - 11 1 -0.011352674 0.000859454 0.031637464 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.031637464 RMS 0.009320611 - Leave Link 716 at Thu May 23 12:17:02 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - GSVD: received Info= 1 from GESDD. - Internal Forces: Max 0.009774197 RMS 0.003545633 - Search for a saddle point. - Step number 17 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 15 16 17 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00650 0.00405 0.02834 0.07457 0.10171 - Eigenvalues --- 0.16441 0.17235 0.26845 0.354331000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - D12 D13 D14 D2 R9 - 1 0.52036 0.46726 0.45379 -0.38355 -0.26981 - A15 D5 D11 D8 A1 - 1 0.18097 -0.10103 -0.09964 -0.09859 -0.08698 - RFO step: Lambda0=7.570774319D-07 Lambda=-5.50413541D-05. - Linear search not attempted -- option 19 set. - New curvilinear step failed, DQL= 6.27D+00 SP=-2.38D-01. - ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.27D+00 SP=-2.39D-01. - ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.27D+00 SP=-2.39D-01. - ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.27D+00 SP=-2.40D-01. - ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - New curvilinear step failed, DQL= 6.28D+00 SP=-2.41D-01. - ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00023635 RMS(Int)= 0.00277013 - New curvilinear step failed, DQL= 6.28D+00 SP=-2.42D-01. - ITry= 6 IFail=1 DXMaxC= 9.61D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00018908 RMS(Int)= 0.00221631 - Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00221473 - Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00221315 - Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00221157 - Iteration 5 RMS(Cart)= 0.00000121 RMS(Int)= 0.00221000 - Iteration 6 RMS(Cart)= 0.00000121 RMS(Int)= 0.00220843 - Iteration 7 RMS(Cart)= 0.00000120 RMS(Int)= 0.00220686 - Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00220529 - Iteration 9 RMS(Cart)= 0.00000120 RMS(Int)= 0.00220373 - Iteration 10 RMS(Cart)= 0.00000120 RMS(Int)= 0.00220217 - Iteration 11 RMS(Cart)= 0.00000120 RMS(Int)= 0.00220061 - Iteration 12 RMS(Cart)= 0.00000119 RMS(Int)= 0.00219906 - Iteration 13 RMS(Cart)= 0.00000119 RMS(Int)= 0.00219750 - Iteration 14 RMS(Cart)= 0.00000119 RMS(Int)= 0.00219595 - Iteration 15 RMS(Cart)= 0.00000119 RMS(Int)= 0.00219440 - Iteration 16 RMS(Cart)= 0.00000119 RMS(Int)= 0.00219285 - Iteration 17 RMS(Cart)= 0.00000119 RMS(Int)= 0.00219131 - Iteration 18 RMS(Cart)= 0.00000118 RMS(Int)= 0.00218977 - Iteration 19 RMS(Cart)= 0.00000118 RMS(Int)= 0.00218823 - Iteration 20 RMS(Cart)= 0.00000118 RMS(Int)= 0.00218669 - Iteration 21 RMS(Cart)= 0.00000118 RMS(Int)= 0.00218516 - Iteration 22 RMS(Cart)= 0.00000118 RMS(Int)= 0.00218362 - Iteration 23 RMS(Cart)= 0.00000117 RMS(Int)= 0.00218209 - Iteration 24 RMS(Cart)= 0.00000117 RMS(Int)= 0.00218056 - Iteration 25 RMS(Cart)= 0.00000117 RMS(Int)= 0.00217904 - Iteration 26 RMS(Cart)= 0.00000117 RMS(Int)= 0.00217751 - Iteration 27 RMS(Cart)= 0.00000117 RMS(Int)= 0.00217599 - Iteration 28 RMS(Cart)= 0.00000117 RMS(Int)= 0.00217447 - Iteration 29 RMS(Cart)= 0.00000116 RMS(Int)= 0.00217296 - Iteration 30 RMS(Cart)= 0.00000116 RMS(Int)= 0.00217144 - Iteration 31 RMS(Cart)= 0.00000116 RMS(Int)= 0.00216993 - Iteration 32 RMS(Cart)= 0.00000116 RMS(Int)= 0.00216842 - Iteration 33 RMS(Cart)= 0.00000116 RMS(Int)= 0.00216691 - Iteration 34 RMS(Cart)= 0.00000116 RMS(Int)= 0.00216541 - Iteration 35 RMS(Cart)= 0.00000115 RMS(Int)= 0.00216391 - Iteration 36 RMS(Cart)= 0.00000115 RMS(Int)= 0.00216240 - Iteration 37 RMS(Cart)= 0.00000115 RMS(Int)= 0.00216091 - Iteration 38 RMS(Cart)= 0.00000115 RMS(Int)= 0.00215941 - Iteration 39 RMS(Cart)= 0.00000115 RMS(Int)= 0.00215792 - Iteration 40 RMS(Cart)= 0.00000115 RMS(Int)= 0.00215642 - Iteration 41 RMS(Cart)= 0.00000114 RMS(Int)= 0.00215493 - Iteration 42 RMS(Cart)= 0.00000114 RMS(Int)= 0.00215345 - Iteration 43 RMS(Cart)= 0.00000114 RMS(Int)= 0.00215196 - Iteration 44 RMS(Cart)= 0.00000114 RMS(Int)= 0.00215048 - Iteration 45 RMS(Cart)= 0.00000114 RMS(Int)= 0.00214900 - Iteration 46 RMS(Cart)= 0.00000114 RMS(Int)= 0.00214752 - Iteration 47 RMS(Cart)= 0.00000113 RMS(Int)= 0.00214604 - Iteration 48 RMS(Cart)= 0.00000113 RMS(Int)= 0.00214457 - Iteration 49 RMS(Cart)= 0.00000113 RMS(Int)= 0.00214310 - Iteration 50 RMS(Cart)= 0.00000113 RMS(Int)= 0.00214163 - Iteration 51 RMS(Cart)= 0.00000113 RMS(Int)= 0.00214016 - Iteration 52 RMS(Cart)= 0.00000113 RMS(Int)= 0.00213869 - Iteration 53 RMS(Cart)= 0.00000112 RMS(Int)= 0.00213723 - Iteration 54 RMS(Cart)= 0.00000112 RMS(Int)= 0.00213577 - Iteration 55 RMS(Cart)= 0.00000112 RMS(Int)= 0.00213431 - Iteration 56 RMS(Cart)= 0.00000112 RMS(Int)= 0.00213285 - Iteration 57 RMS(Cart)= 0.00000112 RMS(Int)= 0.00213140 - Iteration 58 RMS(Cart)= 0.00000112 RMS(Int)= 0.00212994 - Iteration 59 RMS(Cart)= 0.00000111 RMS(Int)= 0.00212849 - Iteration 60 RMS(Cart)= 0.00000111 RMS(Int)= 0.00212704 - Iteration 61 RMS(Cart)= 0.00000111 RMS(Int)= 0.00212560 - Iteration 62 RMS(Cart)= 0.00000111 RMS(Int)= 0.00212415 - Iteration 63 RMS(Cart)= 0.00000111 RMS(Int)= 0.00212271 - Iteration 64 RMS(Cart)= 0.00000111 RMS(Int)= 0.00212127 - Iteration 65 RMS(Cart)= 0.00000110 RMS(Int)= 0.00211983 - Iteration 66 RMS(Cart)= 0.00000110 RMS(Int)= 0.00211840 - Iteration 67 RMS(Cart)= 0.00000110 RMS(Int)= 0.00211696 - Iteration 68 RMS(Cart)= 0.00000110 RMS(Int)= 0.00211553 - Iteration 69 RMS(Cart)= 0.00000110 RMS(Int)= 0.00211410 - Iteration 70 RMS(Cart)= 0.00000110 RMS(Int)= 0.00211267 - Iteration 71 RMS(Cart)= 0.00000109 RMS(Int)= 0.00211125 - Iteration 72 RMS(Cart)= 0.00000109 RMS(Int)= 0.00210983 - Iteration 73 RMS(Cart)= 0.00000109 RMS(Int)= 0.00210840 - Iteration 74 RMS(Cart)= 0.00000109 RMS(Int)= 0.00210698 - Iteration 75 RMS(Cart)= 0.00000109 RMS(Int)= 0.00210557 - Iteration 76 RMS(Cart)= 0.00000109 RMS(Int)= 0.00210415 - Iteration 77 RMS(Cart)= 0.00000108 RMS(Int)= 0.00210274 - Iteration 78 RMS(Cart)= 0.00000108 RMS(Int)= 0.00210133 - Iteration 79 RMS(Cart)= 0.00000108 RMS(Int)= 0.00209992 - Iteration 80 RMS(Cart)= 0.00000108 RMS(Int)= 0.00209851 - Iteration 81 RMS(Cart)= 0.00000108 RMS(Int)= 0.00209711 - Iteration 82 RMS(Cart)= 0.00000108 RMS(Int)= 0.00209570 - Iteration 83 RMS(Cart)= 0.00000108 RMS(Int)= 0.00209430 - Iteration 84 RMS(Cart)= 0.00000107 RMS(Int)= 0.00209290 - Iteration 85 RMS(Cart)= 0.00000107 RMS(Int)= 0.00209150 - Iteration 86 RMS(Cart)= 0.00000107 RMS(Int)= 0.00209011 - Iteration 87 RMS(Cart)= 0.00000107 RMS(Int)= 0.00208872 - Iteration 88 RMS(Cart)= 0.00000107 RMS(Int)= 0.00208733 - Iteration 89 RMS(Cart)= 0.00000107 RMS(Int)= 0.00208594 - Iteration 90 RMS(Cart)= 0.00000106 RMS(Int)= 0.00208455 - Iteration 91 RMS(Cart)= 0.00000106 RMS(Int)= 0.00208316 - Iteration 92 RMS(Cart)= 0.00000106 RMS(Int)= 0.00208178 - Iteration 93 RMS(Cart)= 0.00000106 RMS(Int)= 0.00208040 - Iteration 94 RMS(Cart)= 0.00000106 RMS(Int)= 0.00207902 - Iteration 95 RMS(Cart)= 0.00000106 RMS(Int)= 0.00207764 - Iteration 96 RMS(Cart)= 0.00000106 RMS(Int)= 0.00207627 - Iteration 97 RMS(Cart)= 0.00000105 RMS(Int)= 0.00207489 - Iteration 98 RMS(Cart)= 0.00000105 RMS(Int)= 0.00207352 - Iteration 99 RMS(Cart)= 0.00000105 RMS(Int)= 0.00207215 - Iteration100 RMS(Cart)= 0.00000105 RMS(Int)= 0.00207078 - New curvilinear step not converged. - ITry= 7 IFail=1 DXMaxC= 1.22D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00120697 RMS(Int)= 0.00035942 - Iteration 2 RMS(Cart)= 0.00016315 RMS(Int)= 0.00006198 - Iteration 3 RMS(Cart)= 0.00004706 RMS(Int)= 0.00000254 - Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000245 - Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000092 - ITry= 8 IFail=0 DXMaxC= 5.76D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47107 -0.00048 0.00000 -0.00124 -0.00037 2.47070 - R2 7.87855 -0.00411 0.00000 0.00000 -0.00000 7.87855 - R3 9.53626 -0.00245 0.00000 0.00000 0.00000 9.53626 - R4 7.73760 -0.00694 0.00000 0.00000 0.00000 7.73760 - R5 8.75553 -0.00124 0.00000 0.00000 0.00000 8.75553 - R6 5.57225 0.00621 0.00000 0.00000 0.00000 5.57225 - R7 6.95447 0.00970 0.00000 0.00000 0.00000 6.95447 - R8 1.83024 0.00416 0.00000 0.00000 0.00000 1.83024 - R9 4.41409 0.00101 0.00000 0.02351 0.00705 4.42115 - R10 2.88812 -0.00148 0.00000 0.00129 0.00039 2.88851 - R11 2.06225 0.00126 0.00000 0.00000 0.00000 2.06225 - R12 2.05787 -0.00055 0.00000 0.00000 -0.00000 2.05787 - R13 2.05848 -0.00011 0.00000 0.00000 -0.00000 2.05848 - R14 4.12025 0.00144 0.00000 0.00000 -0.00000 4.12025 - R15 4.12258 -0.00072 0.00000 0.00000 -0.00000 4.12258 - R16 8.67466 -0.00117 0.00000 0.00000 -0.00000 8.67466 - R17 2.05884 0.00192 0.00000 0.00287 0.00086 2.05970 - R18 2.05495 0.00045 0.00000 -0.00351 -0.00105 2.05390 - R19 2.04166 0.00186 0.00000 0.00235 0.00071 2.04237 - R20 3.32586 -0.00035 0.00000 0.00000 -0.00000 3.32586 - R21 3.32182 -0.00023 0.00000 0.00000 -0.00000 3.32182 - R22 4.83092 -0.00128 0.00000 0.00000 -0.00000 4.83092 - R23 4.81224 -0.00305 0.00000 0.00000 0.00000 4.81224 - R24 10.08540 0.00202 0.00000 0.00000 -0.00000 10.08540 - R25 3.32590 -0.00033 0.00000 0.00000 0.00000 3.32590 - R26 4.77120 0.00226 0.00000 0.00000 0.00000 4.77120 - R27 5.83108 0.00001 0.00000 0.00000 0.00000 5.83108 - R28 8.74114 0.00455 0.00000 0.00000 -0.00000 8.74114 - R29 5.82590 0.00342 0.00000 0.00000 -0.00000 5.82590 - R30 4.78429 0.00204 0.00000 0.00000 -0.00000 4.78429 - R31 9.74998 -0.00442 0.00000 0.00000 0.00000 9.74998 - R32 3.35106 0.00016 0.00000 0.00000 -0.00000 3.35106 - R33 5.57799 0.00964 0.00000 0.00000 -0.00000 5.57799 - R34 7.08656 -0.00549 0.00000 0.00000 -0.00000 7.08656 - A1 1.93585 -0.00977 0.00000 0.00823 0.00246 1.93831 - A2 1.11524 0.00126 0.00000 -0.01303 -0.00390 1.11134 - A3 1.94625 -0.00166 0.00000 0.00010 0.00003 1.94628 - A4 1.94222 0.00107 0.00000 0.00112 0.00034 1.94255 - A5 1.93690 0.00205 0.00000 -0.00123 -0.00037 1.93653 - A6 1.87886 -0.00076 0.00000 -0.00000 -0.00000 1.87886 - A7 1.87515 -0.00095 0.00000 0.00000 -0.00000 1.87515 - A8 1.88140 0.00016 0.00000 -0.00000 0.00000 1.88140 - A9 1.94946 0.00096 0.00000 -0.00248 -0.00074 1.94872 - A10 1.95341 0.00019 0.00000 0.00114 0.00034 1.95375 - A11 2.20470 -0.00807 0.00000 -0.00697 -0.00210 2.20261 - A12 1.90405 -0.00148 0.00000 0.00043 0.00013 1.90418 - A13 1.64494 0.00344 0.00000 -0.00631 -0.00190 1.64304 - A14 1.77223 0.00564 0.00000 0.01430 0.00429 1.77652 - A15 3.13631 -0.00251 0.00000 0.01328 0.00399 3.14029 - D1 -1.68933 0.00603 0.00000 -0.00792 -0.00239 -1.69172 - D2 -0.56233 -0.00772 0.00000 -0.01159 -0.00348 -0.56581 - D3 1.08756 -0.00077 0.00000 0.00157 0.00047 1.08803 - D4 -1.05322 0.00032 0.00000 0.00199 0.00060 -1.05262 - D5 3.06054 -0.00087 0.00000 -0.01515 -0.00454 3.05599 - D6 -1.01064 0.00060 0.00000 0.00073 0.00022 -1.01042 - D7 3.13176 0.00169 0.00000 0.00115 0.00035 3.13211 - D8 0.96233 0.00049 0.00000 -0.01598 -0.00479 0.95754 - D9 -3.10574 -0.00170 0.00000 0.00081 0.00024 -3.10550 - D10 1.03666 -0.00061 0.00000 0.00123 0.00037 1.03703 - D11 -1.13277 -0.00180 0.00000 -0.01591 -0.00477 -1.13754 - D12 -1.17613 -0.00280 0.00000 0.01199 0.00359 -1.17253 - D13 0.93531 -0.00266 0.00000 -0.00071 -0.00021 0.93510 - D14 2.86364 -0.00247 0.00000 0.00041 0.00012 2.86376 - Item Value Threshold Converged? - Maximum Force 0.000928 0.000450 NO - RMS Force 0.000339 0.000300 NO - Maximum Displacement 0.005764 0.001800 NO - RMS Displacement 0.001417 0.001200 NO - Predicted change in Energy=-1.391258D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:17:03 2019, MaxMem= 671088640 cpu: 2.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.882872 0.467863 -0.008336 - 2 8 0 2.110895 -0.575503 0.745843 - 3 6 0 -2.273876 0.286014 0.256600 - 4 6 0 -1.061285 -0.263349 -0.494559 - 5 1 0 -3.147640 0.359240 -0.393091 - 6 1 0 -2.075100 1.279465 0.655877 - 7 1 0 -2.541011 -0.360938 1.091266 - 8 1 0 -0.761746 0.394376 -1.310438 - 9 1 0 -1.245163 -1.259052 -0.889609 - 10 1 0 2.162862 0.305309 -0.921144 - 11 1 0 -0.059005 -0.362942 -0.102652 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.307437 0.000000 - 3 C 4.169150 4.495307 0.000000 - 4 C 3.072318 3.420345 1.528534 0.000000 - 5 H 5.046373 5.461053 1.091294 2.179631 0.000000 - 6 H 4.094560 4.579471 1.088980 2.175224 1.759968 - 7 H 4.633225 4.669645 1.089301 2.171164 1.757831 - 8 H 2.948707 3.663471 2.180341 1.089947 2.556413 - 9 H 3.680146 3.795400 2.181575 1.086876 2.546530 - 10 H 0.968523 1.886100 4.590435 3.301585 5.336963 - 11 H 2.114242 2.339571 2.335777 1.080774 3.185210 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759988 0.000000 - 8 H 2.524812 3.082931 0.000000 - 9 H 3.085674 2.531737 1.773305 0.000000 - 10 H 4.625613 5.159467 2.951747 3.750047 0.000000 - 11 H 2.708783 2.754232 1.589378 1.682047 2.460322 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 1.15D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.723950 -0.444167 -0.408499 - 2 8 0 2.059490 0.669781 0.188094 - 3 6 0 -2.386567 0.247408 -0.323732 - 4 6 0 -1.209699 -0.289130 0.490838 - 5 1 0 -3.309993 -0.285926 -0.091866 - 6 1 0 -2.206404 0.146278 -1.392934 - 7 1 0 -2.557277 1.302449 -0.113201 - 8 1 0 -1.005805 -1.335094 0.261991 - 9 1 0 -1.374593 -0.184575 1.560033 - 10 1 0 1.940872 -1.211984 0.140535 - 11 1 0 -0.176722 0.014266 0.396052 - --------------------------------------------------------------------- - Rotational constants (GHZ): 17.3370106 2.0947987 2.0475578 - Leave Link 202 at Thu May 23 12:17:03 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 118.7257405926 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:17:03 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.15D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:17:03 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:17:03 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23881.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999993 -0.003606 -0.000003 0.000162 Ang= -0.41 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 - Leave Link 401 at Thu May 23 12:17:03 2019, MaxMem= 671088640 cpu: 2.8 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.696474136430 - DIIS: error= 1.34D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.696474136430 IErMin= 1 ErrMin= 1.34D-04 - ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 2.33D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.995 Goal= None Shift= 0.000 - Gap= 0.980 Goal= None Shift= 0.000 - RMSDP=1.08D-05 MaxDP=3.07D-04 OVMax= 1.26D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -230.696483071835 Delta-E= -0.000008935405 Rises=F Damp=F - DIIS: error= 4.49D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.696483071835 IErMin= 2 ErrMin= 4.49D-05 - ErrMax= 4.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 2.33D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.163D+00 0.116D+01 - Coeff: -0.163D+00 0.116D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.53D-06 MaxDP=9.85D-05 DE=-8.94D-06 OVMax= 5.27D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -230.696483823206 Delta-E= -0.000000751371 Rises=F Damp=F - DIIS: error= 1.52D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.696483823206 IErMin= 3 ErrMin= 1.52D-05 - ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-08 BMatP= 1.08D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.503D-03-0.148D+00 0.115D+01 - Coeff: -0.503D-03-0.148D+00 0.115D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.13D-06 MaxDP=3.50D-05 DE=-7.51D-07 OVMax= 2.05D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -230.696483893299 Delta-E= -0.000000070093 Rises=F Damp=F - DIIS: error= 9.31D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.696483893299 IErMin= 4 ErrMin= 9.31D-06 - ErrMax= 9.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 7.20D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.130D-01-0.129D+00 0.279D+00 0.837D+00 - Coeff: 0.130D-01-0.129D+00 0.279D+00 0.837D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=4.79D-07 MaxDP=1.85D-05 DE=-7.01D-08 OVMax= 1.21D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.696483910475 Delta-E= -0.000000017176 Rises=F Damp=F - DIIS: error= 7.27D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.696483910475 IErMin= 5 ErrMin= 7.27D-06 - ErrMax= 7.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 2.00D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.430D-02-0.120D-01-0.136D+00 0.236D+00 0.908D+00 - Coeff: 0.430D-02-0.120D-01-0.136D+00 0.236D+00 0.908D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=4.06D-07 MaxDP=2.02D-05 DE=-1.72D-08 OVMax= 1.25D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.696483920791 Delta-E= -0.000000010316 Rises=F Damp=F - DIIS: error= 5.61D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.696483920791 IErMin= 6 ErrMin= 5.61D-06 - ErrMax= 5.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-09 BMatP= 7.19D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.184D-02 0.365D-01-0.165D+00-0.157D+00 0.453D+00 0.834D+00 - Coeff: -0.184D-02 0.365D-01-0.165D+00-0.157D+00 0.453D+00 0.834D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.71D-07 MaxDP=1.73D-05 DE=-1.03D-08 OVMax= 1.24D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.696483928266 Delta-E= -0.000000007475 Rises=F Damp=F - DIIS: error= 4.76D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.696483928266 IErMin= 7 ErrMin= 4.76D-06 - ErrMax= 4.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 4.12D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.229D-02 0.203D-01-0.175D-01-0.162D+00-0.134D+00 0.381D+00 - Coeff-Com: 0.915D+00 - Coeff: -0.229D-02 0.203D-01-0.175D-01-0.162D+00-0.134D+00 0.381D+00 - Coeff: 0.915D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.48D-07 MaxDP=1.57D-05 DE=-7.47D-09 OVMax= 1.21D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.696483934126 Delta-E= -0.000000005860 Rises=F Damp=F - DIIS: error= 3.76D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.696483934126 IErMin= 8 ErrMin= 3.76D-06 - ErrMax= 3.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 2.22D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.276D-02-0.442D-01 0.173D+00 0.186D+00-0.410D+00-0.860D+00 - Coeff-Com: -0.181D+00 0.213D+01 - Coeff: 0.276D-02-0.442D-01 0.173D+00 0.186D+00-0.410D+00-0.860D+00 - Coeff: -0.181D+00 0.213D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=7.38D-07 MaxDP=3.33D-05 DE=-5.86D-09 OVMax= 2.59D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.696483943232 Delta-E= -0.000000009106 Rises=F Damp=F - DIIS: error= 2.24D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.696483943232 IErMin= 9 ErrMin= 2.24D-06 - ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-10 BMatP= 1.35D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.214D-02-0.220D-01 0.314D-01 0.131D+00 0.520D-01-0.289D+00 - Coeff-Com: -0.752D+00 0.595D-01 0.179D+01 - Coeff: 0.214D-02-0.220D-01 0.314D-01 0.131D+00 0.520D-01-0.289D+00 - Coeff: -0.752D+00 0.595D-01 0.179D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=8.20D-07 MaxDP=3.63D-05 DE=-9.11D-09 OVMax= 2.89D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.696483947969 Delta-E= -0.000000004737 Rises=F Damp=F - DIIS: error= 5.68D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.696483947969 IErMin=10 ErrMin= 5.68D-07 - ErrMax= 5.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-11 BMatP= 5.29D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.160D-03 0.536D-02-0.318D-01-0.141D-01 0.102D+00 0.139D+00 - Coeff-Com: -0.138D+00-0.492D+00 0.438D+00 0.991D+00 - Coeff: -0.160D-03 0.536D-02-0.318D-01-0.141D-01 0.102D+00 0.139D+00 - Coeff: -0.138D+00-0.492D+00 0.438D+00 0.991D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.24D-07 MaxDP=9.96D-06 DE=-4.74D-09 OVMax= 7.87D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.696483948268 Delta-E= -0.000000000299 Rises=F Damp=F - DIIS: error= 1.09D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.696483948268 IErMin=11 ErrMin= 1.09D-07 - ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-12 BMatP= 6.55D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.321D-03 0.440D-02-0.127D-01-0.200D-01 0.225D-01 0.786D-01 - Coeff-Com: 0.514D-01-0.148D+00-0.971D-01 0.287D+00 0.835D+00 - Coeff: -0.321D-03 0.440D-02-0.127D-01-0.200D-01 0.225D-01 0.786D-01 - Coeff: 0.514D-01-0.148D+00-0.971D-01 0.287D+00 0.835D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.81D-08 MaxDP=1.10D-06 DE=-2.99D-10 OVMax= 9.54D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -230.696483948276 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 3.02D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.696483948276 IErMin=12 ErrMin= 3.02D-08 - ErrMax= 3.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-13 BMatP= 7.94D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.235D-04-0.728D-03 0.409D-02 0.235D-02-0.141D-01-0.151D-01 - Coeff-Com: 0.130D-01 0.678D-01-0.581D-01-0.135D+00-0.320D-01 0.117D+01 - Coeff: 0.235D-04-0.728D-03 0.409D-02 0.235D-02-0.141D-01-0.151D-01 - Coeff: 0.130D-01 0.678D-01-0.581D-01-0.135D+00-0.320D-01 0.117D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=6.22D-09 MaxDP=2.37D-07 DE=-8.07D-12 OVMax= 1.72D-06 - - SCF Done: E(UM062X) = -230.696483948 A.U. after 12 cycles - NFock= 12 Conv=0.62D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 - = 0.000000000000E+00 - KE= 2.295189097991D+02 PE=-7.784071701159D+02 EE= 1.994660357759D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7543, after 0.7500 - Leave Link 502 at Thu May 23 12:17:37 2019, MaxMem= 671088640 cpu: 477.3 elap: 33.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:17:37 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:17:37 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:17:42 2019, MaxMem= 671088640 cpu: 101.2 elap: 5.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.63813223D-01-8.17632005D-01 2.07358868D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000134291 0.013715749 0.011786045 - 2 8 0.003717989 0.000153664 -0.009570207 - 3 6 0.012357346 -0.001937789 0.007354682 - 4 6 0.007753760 -0.002020126 -0.021454756 - 5 1 0.003530261 -0.001243941 -0.001439877 - 6 1 -0.000245044 0.000146228 0.000556047 - 7 1 -0.000268071 0.000540752 0.000624291 - 8 1 -0.013817203 0.001146109 -0.011321852 - 9 1 -0.006825026 0.000226030 -0.006285203 - 10 1 0.005292492 -0.011240898 -0.001688053 - 11 1 -0.011630794 0.000514221 0.031438884 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.031438884 RMS 0.009329788 - Leave Link 716 at Thu May 23 12:17:42 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - GSVD: received Info= 1 from GESDD. - Internal Forces: Max 0.010183781 RMS 0.003539982 - Search for a saddle point. - Step number 18 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 15 16 17 18 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.01114 0.00478 0.02811 0.07468 0.11110 - Eigenvalues --- 0.16443 0.17220 0.26871 0.354401000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - D12 D13 D14 D2 A15 - 1 0.54464 0.46498 0.44958 -0.38387 0.21025 - D5 D11 D8 A1 A13 - 1 -0.13911 -0.13867 -0.13758 -0.09934 -0.09536 - RFO step: Lambda0=5.583405214D-07 Lambda=-1.95478560D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00015899 RMS(Int)= 0.00241356 - New curvilinear step failed, DQL= 6.28D+00 SP=-2.71D-01. - ITry= 1 IFail=1 DXMaxC= 7.34D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00014309 RMS(Int)= 0.00218647 - New curvilinear step failed, DQL= 6.28D+00 SP=-2.69D-01. - ITry= 2 IFail=1 DXMaxC= 6.60D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00012719 RMS(Int)= 0.00195441 - Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00195385 - Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000064 - ITry= 3 IFail=0 DXMaxC= 5.89D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47070 -0.00042 0.00000 -0.00076 -0.00006 2.47064 - R2 7.87855 -0.00412 0.00000 0.00000 -0.00000 7.87855 - R3 9.53626 -0.00247 0.00000 0.00000 -0.00000 9.53626 - R4 7.73760 -0.00696 0.00000 0.00000 -0.00000 7.73760 - R5 8.75553 -0.00123 0.00000 0.00000 -0.00000 8.75553 - R6 5.57225 0.00616 0.00000 0.00000 -0.00000 5.57225 - R7 6.95447 0.00966 0.00000 0.00000 0.00000 6.95447 - R8 1.83024 0.00414 0.00000 0.00000 -0.00000 1.83024 - R9 4.42115 0.00103 0.00000 0.00130 0.00010 4.42125 - R10 2.88851 -0.00155 0.00000 0.00093 0.00007 2.88859 - R11 2.06225 0.00125 0.00000 0.00000 0.00000 2.06225 - R12 2.05787 -0.00057 0.00000 0.00000 0.00000 2.05787 - R13 2.05848 -0.00008 0.00000 0.00000 -0.00000 2.05848 - R14 4.12025 0.00139 0.00000 0.00000 0.00000 4.12025 - R15 4.12258 -0.00068 0.00000 0.00000 0.00000 4.12258 - R16 8.67466 -0.00114 0.00000 0.00000 0.00000 8.67466 - R17 2.05970 0.00181 0.00000 0.00198 0.00016 2.05986 - R18 2.05390 0.00063 0.00000 -0.00246 -0.00020 2.05370 - R19 2.04237 0.00160 0.00000 0.00145 0.00012 2.04248 - R20 3.32586 -0.00034 0.00000 0.00000 -0.00000 3.32586 - R21 3.32182 -0.00023 0.00000 0.00000 -0.00000 3.32182 - R22 4.83092 -0.00132 0.00000 0.00000 0.00000 4.83092 - R23 4.81224 -0.00300 0.00000 0.00000 -0.00000 4.81224 - R24 10.08540 0.00205 0.00000 0.00000 0.00000 10.08540 - R25 3.32590 -0.00033 0.00000 0.00000 0.00000 3.32590 - R26 4.77120 0.00221 0.00000 0.00000 -0.00000 4.77120 - R27 5.83108 0.00003 0.00000 0.00000 -0.00000 5.83108 - R28 8.74114 0.00459 0.00000 0.00000 0.00000 8.74114 - R29 5.82590 0.00338 0.00000 0.00000 0.00000 5.82590 - R30 4.78429 0.00205 0.00000 0.00000 0.00000 4.78429 - R31 9.74998 -0.00440 0.00000 0.00000 -0.00000 9.74998 - R32 3.35106 0.00019 0.00000 0.00000 -0.00000 3.35106 - R33 5.57799 0.00968 0.00000 0.00000 0.00000 5.57799 - R34 7.08656 -0.00552 0.00000 0.00000 -0.00000 7.08656 - A1 1.93831 -0.01018 0.00000 0.00439 0.00035 1.93866 - A2 1.11134 0.00132 0.00000 -0.00250 -0.00020 1.11114 - A3 1.94628 -0.00165 0.00000 0.00006 0.00000 1.94629 - A4 1.94255 0.00102 0.00000 0.00078 0.00006 1.94262 - A5 1.93653 0.00207 0.00000 -0.00085 -0.00007 1.93647 - A6 1.87886 -0.00073 0.00000 0.00000 -0.00000 1.87886 - A7 1.87515 -0.00096 0.00000 0.00000 -0.00000 1.87515 - A8 1.88140 0.00016 0.00000 0.00000 0.00000 1.88140 - A9 1.94872 0.00103 0.00000 -0.00173 -0.00014 1.94858 - A10 1.95375 0.00016 0.00000 0.00078 0.00006 1.95382 - A11 2.20261 -0.00788 0.00000 -0.00347 -0.00028 2.20233 - A12 1.90418 -0.00151 0.00000 0.00033 0.00003 1.90421 - A13 1.64304 0.00340 0.00000 -0.00236 -0.00019 1.64285 - A14 1.77652 0.00545 0.00000 0.00657 0.00053 1.77705 - A15 3.14029 -0.00251 0.00000 0.00621 0.00050 3.14079 - D1 -1.69172 0.00613 0.00000 -0.00212 -0.00017 -1.69189 - D2 -0.56581 -0.00753 0.00000 0.00345 0.00065 -0.56516 - D3 1.08803 -0.00082 0.00000 0.00110 0.00009 1.08812 - D4 -1.05262 0.00027 0.00000 0.00138 0.00011 -1.05251 - D5 3.05599 -0.00074 0.00000 -0.00652 -0.00052 3.05547 - D6 -1.01042 0.00053 0.00000 0.00052 0.00004 -1.01038 - D7 3.13211 0.00163 0.00000 0.00080 0.00007 3.13217 - D8 0.95754 0.00061 0.00000 -0.00710 -0.00057 0.95697 - D9 -3.10550 -0.00175 0.00000 0.00057 0.00005 -3.10545 - D10 1.03703 -0.00065 0.00000 0.00085 0.00007 1.03710 - D11 -1.13754 -0.00167 0.00000 -0.00705 -0.00057 -1.13810 - D12 -1.17253 -0.00279 0.00000 -0.00332 -0.00064 -1.17317 - D13 0.93510 -0.00246 0.00000 -0.00956 -0.00114 0.93396 - D14 2.86376 -0.00233 0.00000 -0.00879 -0.00108 2.86268 - Item Value Threshold Converged? - Maximum Force 0.000518 0.000450 NO - RMS Force 0.000216 0.000300 YES - Maximum Displacement 0.000589 0.001800 YES - RMS Displacement 0.000128 0.001200 YES - Predicted change in Energy=-1.517313D-06 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:17:42 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.882880 0.467719 -0.008419 - 2 8 0 2.110915 -0.575371 0.746080 - 3 6 0 -2.273867 0.285988 0.256604 - 4 6 0 -1.061307 -0.263487 -0.494603 - 5 1 0 -3.147644 0.359284 -0.393061 - 6 1 0 -2.075050 1.279406 0.655941 - 7 1 0 -2.541003 -0.361010 1.091234 - 8 1 0 -0.761771 0.394403 -1.310463 - 9 1 0 -1.245232 -1.259036 -0.889731 - 10 1 0 2.162843 0.305215 -0.921244 - 11 1 0 -0.058961 -0.362630 -0.102582 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.307404 0.000000 - 3 C 4.169149 4.495313 0.000000 - 4 C 3.072340 3.420462 1.528573 0.000000 - 5 H 5.046373 5.461105 1.091295 2.179669 0.000000 - 6 H 4.094559 4.579370 1.088980 2.175304 1.759968 - 7 H 4.633225 4.669628 1.089301 2.171150 1.757831 - 8 H 2.948707 3.663626 2.180341 1.090031 2.556414 - 9 H 3.680146 3.795655 2.181575 1.086771 2.546530 - 10 H 0.968523 1.886292 4.590435 3.301604 5.336963 - 11 H 2.114023 2.339626 2.335707 1.080836 3.185201 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759988 0.000000 - 8 H 2.524812 3.082931 0.000000 - 9 H 3.085674 2.531738 1.773305 0.000000 - 10 H 4.625613 5.159467 2.951748 3.750046 0.000000 - 11 H 2.708552 2.754221 1.589345 1.682374 2.460211 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 1.04D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.723953 -0.443942 -0.408632 - 2 8 0 2.059523 0.669724 0.188399 - 3 6 0 -2.386551 0.247670 -0.323596 - 4 6 0 -1.209741 -0.289479 0.490729 - 5 1 0 -3.310008 -0.285824 -0.092218 - 6 1 0 -2.206318 0.147387 -1.392866 - 7 1 0 -2.557249 1.302547 -0.112237 - 8 1 0 -1.005871 -1.335334 0.260961 - 9 1 0 -1.374718 -0.185840 1.559893 - 10 1 0 1.940818 -1.212202 0.139805 - 11 1 0 -0.176704 0.013865 0.395736 - --------------------------------------------------------------------- - Rotational constants (GHZ): 17.3363180 2.0947808 2.0475237 - Leave Link 202 at Thu May 23 12:17:42 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 118.7253956695 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:17:43 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.15D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:17:43 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:17:43 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23881.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 1.000000 -0.000316 0.000003 0.000003 Ang= -0.04 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 - Leave Link 401 at Thu May 23 12:17:43 2019, MaxMem= 671088640 cpu: 2.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.696485381452 - DIIS: error= 1.04D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.696485381452 IErMin= 1 ErrMin= 1.04D-05 - ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 1.89D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.995 Goal= None Shift= 0.000 - Gap= 0.980 Goal= None Shift= 0.000 - RMSDP=9.18D-07 MaxDP=1.96D-05 OVMax= 6.45D-05 - - Cycle 2 Pass 1 IDiag 1: - E= -230.696485436447 Delta-E= -0.000000054995 Rises=F Damp=F - DIIS: error= 2.95D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.696485436447 IErMin= 2 ErrMin= 2.95D-06 - ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-09 BMatP= 1.89D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.916D-01 0.109D+01 - Coeff: -0.916D-01 0.109D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.55D-07 MaxDP=6.87D-06 DE=-5.50D-08 OVMax= 2.49D-05 - - Cycle 3 Pass 1 IDiag 1: - E= -230.696485439617 Delta-E= -0.000000003170 Rises=F Damp=F - DIIS: error= 9.88D-07 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.696485439617 IErMin= 3 ErrMin= 9.88D-07 - ErrMax= 9.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-10 BMatP= 5.72D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.239D-01 0.641D-01 0.960D+00 - Coeff: -0.239D-01 0.641D-01 0.960D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=7.90D-08 MaxDP=2.50D-06 DE=-3.17D-09 OVMax= 1.00D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -230.696485439895 Delta-E= -0.000000000278 Rises=F Damp=F - DIIS: error= 4.74D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.696485439895 IErMin= 4 ErrMin= 4.74D-07 - ErrMax= 4.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 5.67D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.298D-02-0.105D+00 0.332D+00 0.770D+00 - Coeff: 0.298D-02-0.105D+00 0.332D+00 0.770D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.46D-08 MaxDP=1.16D-06 DE=-2.78D-10 OVMax= 6.00D-06 - - Cycle 5 Pass 1 IDiag 1: - E= -230.696485439968 Delta-E= -0.000000000073 Rises=F Damp=F - DIIS: error= 2.93D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.696485439968 IErMin= 5 ErrMin= 2.93D-07 - ErrMax= 2.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-11 BMatP= 1.92D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.448D-02-0.552D-01 0.231D-01 0.320D+00 0.708D+00 - Coeff: 0.448D-02-0.552D-01 0.231D-01 0.320D+00 0.708D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.70D-08 MaxDP=5.24D-07 DE=-7.34D-11 OVMax= 4.26D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -230.696485439987 Delta-E= -0.000000000019 Rises=F Damp=F - DIIS: error= 2.77D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.696485439987 IErMin= 6 ErrMin= 2.77D-07 - ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 3.95D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.145D-02-0.429D-02-0.563D-01-0.102D-01 0.311D+00 0.758D+00 - Coeff: 0.145D-02-0.429D-02-0.563D-01-0.102D-01 0.311D+00 0.758D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.35D-08 MaxDP=7.43D-07 DE=-1.90D-11 OVMax= 4.19D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -230.696485440002 Delta-E= -0.000000000014 Rises=F Damp=F - DIIS: error= 2.27D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.696485440002 IErMin= 7 ErrMin= 2.27D-07 - ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-12 BMatP= 1.20D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.105D-02 0.188D-01-0.297D-01-0.118D+00-0.165D+00 0.334D+00 - Coeff-Com: 0.961D+00 - Coeff: -0.105D-02 0.188D-01-0.297D-01-0.118D+00-0.165D+00 0.334D+00 - Coeff: 0.961D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.58D-08 MaxDP=7.22D-07 DE=-1.45D-11 OVMax= 5.35D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -230.696485440015 Delta-E= -0.000000000014 Rises=F Damp=F - DIIS: error= 1.88D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.696485440015 IErMin= 8 ErrMin= 1.88D-07 - ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-12 BMatP= 6.05D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.154D-03-0.569D-02 0.353D-01 0.555D-01-0.758D-01-0.415D+00 - Coeff-Com: -0.450D+00 0.186D+01 - Coeff: -0.154D-03-0.569D-02 0.353D-01 0.555D-01-0.758D-01-0.415D+00 - Coeff: -0.450D+00 0.186D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.39D-08 MaxDP=1.07D-06 DE=-1.36D-11 OVMax= 8.34D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -230.696485440032 Delta-E= -0.000000000016 Rises=F Damp=F - DIIS: error= 1.28D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.696485440032 IErMin= 9 ErrMin= 1.28D-07 - ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 2.90D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.914D-03-0.156D-01 0.202D-01 0.908D-01 0.156D+00-0.286D+00 - Coeff-Com: -0.707D+00-0.142D+00 0.188D+01 - Coeff: 0.914D-03-0.156D-01 0.202D-01 0.908D-01 0.156D+00-0.286D+00 - Coeff: -0.707D+00-0.142D+00 0.188D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.22D-08 MaxDP=1.44D-06 DE=-1.64D-11 OVMax= 1.13D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -230.696485440042 Delta-E= -0.000000000010 Rises=F Damp=F - DIIS: error= 6.45D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.696485440042 IErMin=10 ErrMin= 6.45D-08 - ErrMax= 6.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-13 BMatP= 1.61D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.240D-03-0.297D-03-0.118D-01-0.932D-02 0.731D-01 0.101D+00 - Coeff-Com: 0.135D+00-0.896D+00 0.258D+00 0.135D+01 - Coeff: 0.240D-03-0.297D-03-0.118D-01-0.932D-02 0.731D-01 0.101D+00 - Coeff: 0.135D+00-0.896D+00 0.258D+00 0.135D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.05D-08 MaxDP=9.23D-07 DE=-1.02D-11 OVMax= 7.22D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -230.696485440045 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 2.18D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.696485440045 IErMin=11 ErrMin= 2.18D-08 - ErrMax= 2.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 5.24D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.243D-03 0.482D-02-0.799D-02-0.314D-01-0.337D-01 0.962D-01 - Coeff-Com: 0.287D+00-0.123D+00-0.614D+00 0.303D+00 0.112D+01 - Coeff: -0.243D-03 0.482D-02-0.799D-02-0.314D-01-0.337D-01 0.962D-01 - Coeff: 0.287D+00-0.123D+00-0.614D+00 0.303D+00 0.112D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=7.80D-09 MaxDP=3.35D-07 DE=-3.30D-12 OVMax= 2.73D-06 - - SCF Done: E(UM062X) = -230.696485440 A.U. after 11 cycles - NFock= 11 Conv=0.78D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 - = 0.000000000000E+00 - KE= 2.295188363950D+02 PE=-7.784064283303D+02 EE= 1.994657108258D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7543, after 0.7500 - Leave Link 502 at Thu May 23 12:18:15 2019, MaxMem= 671088640 cpu: 460.9 elap: 31.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:18:15 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:18:15 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:18:20 2019, MaxMem= 671088640 cpu: 97.2 elap: 4.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.63836471D-01-8.17853863D-01 2.06861733D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000106494 0.013778853 0.011797126 - 2 8 0.003732772 0.000127474 -0.009587403 - 3 6 0.012357161 -0.001957998 0.007341966 - 4 6 0.007799363 -0.001864475 -0.021432776 - 5 1 0.003528856 -0.001243918 -0.001439299 - 6 1 -0.000238876 0.000143934 0.000552210 - 7 1 -0.000271712 0.000542644 0.000626586 - 8 1 -0.013833352 0.001110825 -0.011294577 - 9 1 -0.006811169 0.000166052 -0.006286974 - 10 1 0.005307990 -0.011278273 -0.001682205 - 11 1 -0.011677527 0.000474883 0.031405347 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.031405347 RMS 0.009331326 - Leave Link 716 at Thu May 23 12:18:20 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.010247008 RMS 0.003540520 - Search for a saddle point. - Step number 19 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 15 16 17 18 19 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00705 0.00448 0.02388 0.07474 0.12260 - Eigenvalues --- 0.16449 0.17182 0.26893 0.354721000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - D12 D13 D14 D2 A15 - 1 0.53098 0.42844 0.41521 -0.37782 0.25061 - R9 D11 D8 D5 A14 - 1 -0.19805 -0.16815 -0.16788 -0.16775 0.12344 - RFO step: Lambda0=3.745349312D-06 Lambda=-1.59538883D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00017146 RMS(Int)= 0.00343078 - Iteration 2 RMS(Cart)= 0.00000590 RMS(Int)= 0.00341756 - Iteration 3 RMS(Cart)= 0.00000586 RMS(Int)= 0.00340445 - Iteration 4 RMS(Cart)= 0.00000581 RMS(Int)= 0.00339144 - Iteration 5 RMS(Cart)= 0.00000577 RMS(Int)= 0.00337853 - Iteration 6 RMS(Cart)= 0.00000572 RMS(Int)= 0.00336572 - Iteration 7 RMS(Cart)= 0.00000568 RMS(Int)= 0.00335300 - Iteration 8 RMS(Cart)= 0.00000564 RMS(Int)= 0.00334038 - Iteration 9 RMS(Cart)= 0.00000559 RMS(Int)= 0.00332786 - Iteration 10 RMS(Cart)= 0.00000555 RMS(Int)= 0.00331543 - Iteration 11 RMS(Cart)= 0.00000551 RMS(Int)= 0.00330310 - Iteration 12 RMS(Cart)= 0.00000547 RMS(Int)= 0.00329085 - Iteration 13 RMS(Cart)= 0.00000543 RMS(Int)= 0.00327870 - Iteration 14 RMS(Cart)= 0.00000539 RMS(Int)= 0.00326664 - Iteration 15 RMS(Cart)= 0.00000535 RMS(Int)= 0.00325467 - Iteration 16 RMS(Cart)= 0.00000531 RMS(Int)= 0.00324278 - Iteration 17 RMS(Cart)= 0.00000527 RMS(Int)= 0.00323099 - Iteration 18 RMS(Cart)= 0.00000523 RMS(Int)= 0.00321927 - Iteration 19 RMS(Cart)= 0.00000519 RMS(Int)= 0.00320765 - Iteration 20 RMS(Cart)= 0.00000516 RMS(Int)= 0.00319611 - Iteration 21 RMS(Cart)= 0.00000512 RMS(Int)= 0.00318465 - Iteration 22 RMS(Cart)= 0.00000508 RMS(Int)= 0.00317327 - Iteration 23 RMS(Cart)= 0.00000505 RMS(Int)= 0.00316198 - Iteration 24 RMS(Cart)= 0.00000501 RMS(Int)= 0.00315076 - Iteration 25 RMS(Cart)= 0.00000498 RMS(Int)= 0.00313963 - Iteration 26 RMS(Cart)= 0.00000494 RMS(Int)= 0.00312857 - Iteration 27 RMS(Cart)= 0.00000491 RMS(Int)= 0.00311759 - Iteration 28 RMS(Cart)= 0.00000487 RMS(Int)= 0.00310669 - Iteration 29 RMS(Cart)= 0.00000484 RMS(Int)= 0.00309587 - Iteration 30 RMS(Cart)= 0.00000480 RMS(Int)= 0.00308512 - Iteration 31 RMS(Cart)= 0.00000477 RMS(Int)= 0.00307445 - Iteration 32 RMS(Cart)= 0.00000474 RMS(Int)= 0.00306385 - Iteration 33 RMS(Cart)= 0.00000470 RMS(Int)= 0.00305332 - Iteration 34 RMS(Cart)= 0.00000467 RMS(Int)= 0.00304287 - Iteration 35 RMS(Cart)= 0.00000464 RMS(Int)= 0.00303249 - Iteration 36 RMS(Cart)= 0.00000461 RMS(Int)= 0.00302218 - Iteration 37 RMS(Cart)= 0.00000458 RMS(Int)= 0.00301194 - Iteration 38 RMS(Cart)= 0.00000455 RMS(Int)= 0.00300176 - Iteration 39 RMS(Cart)= 0.00000451 RMS(Int)= 0.00299166 - Iteration 40 RMS(Cart)= 0.00000448 RMS(Int)= 0.00298163 - Iteration 41 RMS(Cart)= 0.00000445 RMS(Int)= 0.00297166 - Iteration 42 RMS(Cart)= 0.00000442 RMS(Int)= 0.00296176 - Iteration 43 RMS(Cart)= 0.00000440 RMS(Int)= 0.00295193 - Iteration 44 RMS(Cart)= 0.00000437 RMS(Int)= 0.00294216 - Iteration 45 RMS(Cart)= 0.00000434 RMS(Int)= 0.00293246 - Iteration 46 RMS(Cart)= 0.00000431 RMS(Int)= 0.00292282 - Iteration 47 RMS(Cart)= 0.00000428 RMS(Int)= 0.00291324 - Iteration 48 RMS(Cart)= 0.00000425 RMS(Int)= 0.00290373 - Iteration 49 RMS(Cart)= 0.00000422 RMS(Int)= 0.00289427 - Iteration 50 RMS(Cart)= 0.00000420 RMS(Int)= 0.00288488 - Iteration 51 RMS(Cart)= 0.00000417 RMS(Int)= 0.00287556 - Iteration 52 RMS(Cart)= 0.00000414 RMS(Int)= 0.00286629 - Iteration 53 RMS(Cart)= 0.00000412 RMS(Int)= 0.00285708 - Iteration 54 RMS(Cart)= 0.00000409 RMS(Int)= 0.00284793 - Iteration 55 RMS(Cart)= 0.00000406 RMS(Int)= 0.00283884 - Iteration 56 RMS(Cart)= 0.00000404 RMS(Int)= 0.00282981 - Iteration 57 RMS(Cart)= 0.00000401 RMS(Int)= 0.00282083 - Iteration 58 RMS(Cart)= 0.00000399 RMS(Int)= 0.00281191 - Iteration 59 RMS(Cart)= 0.00000396 RMS(Int)= 0.00280305 - Iteration 60 RMS(Cart)= 0.00000394 RMS(Int)= 0.00279424 - Iteration 61 RMS(Cart)= 0.00000391 RMS(Int)= 0.00278549 - Iteration 62 RMS(Cart)= 0.00000389 RMS(Int)= 0.00277680 - Iteration 63 RMS(Cart)= 0.00000386 RMS(Int)= 0.00276815 - Iteration 64 RMS(Cart)= 0.00000384 RMS(Int)= 0.00275957 - Iteration 65 RMS(Cart)= 0.00000381 RMS(Int)= 0.00275103 - Iteration 66 RMS(Cart)= 0.00000379 RMS(Int)= 0.00274255 - Iteration 67 RMS(Cart)= 0.00000377 RMS(Int)= 0.00273412 - Iteration 68 RMS(Cart)= 0.00000374 RMS(Int)= 0.00272574 - Iteration 69 RMS(Cart)= 0.00000372 RMS(Int)= 0.00271742 - Iteration 70 RMS(Cart)= 0.00000370 RMS(Int)= 0.00270914 - Iteration 71 RMS(Cart)= 0.00000368 RMS(Int)= 0.00270091 - Iteration 72 RMS(Cart)= 0.00000365 RMS(Int)= 0.00269274 - Iteration 73 RMS(Cart)= 0.00000363 RMS(Int)= 0.00268461 - Iteration 74 RMS(Cart)= 0.00000361 RMS(Int)= 0.00267653 - Iteration 75 RMS(Cart)= 0.00000359 RMS(Int)= 0.00266851 - Iteration 76 RMS(Cart)= 0.00000357 RMS(Int)= 0.00266052 - Iteration 77 RMS(Cart)= 0.00000355 RMS(Int)= 0.00265259 - Iteration 78 RMS(Cart)= 0.00000352 RMS(Int)= 0.00264471 - Iteration 79 RMS(Cart)= 0.00000350 RMS(Int)= 0.00263687 - Iteration 80 RMS(Cart)= 0.00000348 RMS(Int)= 0.00262907 - Iteration 81 RMS(Cart)= 0.00000346 RMS(Int)= 0.00262133 - Iteration 82 RMS(Cart)= 0.00000344 RMS(Int)= 0.00261363 - Iteration 83 RMS(Cart)= 0.00000342 RMS(Int)= 0.00260597 - Iteration 84 RMS(Cart)= 0.00000340 RMS(Int)= 0.00259836 - Iteration 85 RMS(Cart)= 0.00000338 RMS(Int)= 0.00259079 - Iteration 86 RMS(Cart)= 0.00000336 RMS(Int)= 0.00258327 - Iteration 87 RMS(Cart)= 0.00000334 RMS(Int)= 0.00257579 - Iteration 88 RMS(Cart)= 0.00000332 RMS(Int)= 0.00256835 - Iteration 89 RMS(Cart)= 0.00000330 RMS(Int)= 0.00256096 - Iteration 90 RMS(Cart)= 0.00000329 RMS(Int)= 0.00255361 - Iteration 91 RMS(Cart)= 0.00000327 RMS(Int)= 0.00254630 - Iteration 92 RMS(Cart)= 0.00000325 RMS(Int)= 0.00253903 - Iteration 93 RMS(Cart)= 0.00000323 RMS(Int)= 0.00253180 - Iteration 94 RMS(Cart)= 0.00000321 RMS(Int)= 0.00252462 - Iteration 95 RMS(Cart)= 0.00000319 RMS(Int)= 0.00251747 - Iteration 96 RMS(Cart)= 0.00000317 RMS(Int)= 0.00251037 - Iteration 97 RMS(Cart)= 0.00000316 RMS(Int)= 0.00250330 - Iteration 98 RMS(Cart)= 0.00000314 RMS(Int)= 0.00249628 - Iteration 99 RMS(Cart)= 0.00000312 RMS(Int)= 0.00248929 - Iteration100 RMS(Cart)= 0.00000310 RMS(Int)= 0.00248234 - New curvilinear step not converged. - ITry= 1 IFail=1 DXMaxC= 2.38D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00015431 RMS(Int)= 0.00309654 - Iteration 2 RMS(Cart)= 0.00000480 RMS(Int)= 0.00308578 - Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00307509 - Iteration 4 RMS(Cart)= 0.00000473 RMS(Int)= 0.00306448 - Iteration 5 RMS(Cart)= 0.00000470 RMS(Int)= 0.00305394 - Iteration 6 RMS(Cart)= 0.00000467 RMS(Int)= 0.00304348 - Iteration 7 RMS(Cart)= 0.00000464 RMS(Int)= 0.00303308 - Iteration 8 RMS(Cart)= 0.00000460 RMS(Int)= 0.00302276 - Iteration 9 RMS(Cart)= 0.00000457 RMS(Int)= 0.00301251 - Iteration 10 RMS(Cart)= 0.00000454 RMS(Int)= 0.00300232 - Iteration 11 RMS(Cart)= 0.00000451 RMS(Int)= 0.00299221 - Iteration 12 RMS(Cart)= 0.00000448 RMS(Int)= 0.00298217 - Iteration 13 RMS(Cart)= 0.00000445 RMS(Int)= 0.00297219 - Iteration 14 RMS(Cart)= 0.00000442 RMS(Int)= 0.00296228 - Iteration 15 RMS(Cart)= 0.00000439 RMS(Int)= 0.00295244 - Iteration 16 RMS(Cart)= 0.00000436 RMS(Int)= 0.00294266 - Iteration 17 RMS(Cart)= 0.00000433 RMS(Int)= 0.00293295 - Iteration 18 RMS(Cart)= 0.00000430 RMS(Int)= 0.00292330 - Iteration 19 RMS(Cart)= 0.00000428 RMS(Int)= 0.00291371 - Iteration 20 RMS(Cart)= 0.00000425 RMS(Int)= 0.00290419 - Iteration 21 RMS(Cart)= 0.00000422 RMS(Int)= 0.00289473 - Iteration 22 RMS(Cart)= 0.00000419 RMS(Int)= 0.00288534 - Iteration 23 RMS(Cart)= 0.00000417 RMS(Int)= 0.00287600 - Iteration 24 RMS(Cart)= 0.00000414 RMS(Int)= 0.00286673 - Iteration 25 RMS(Cart)= 0.00000411 RMS(Int)= 0.00285751 - Iteration 26 RMS(Cart)= 0.00000409 RMS(Int)= 0.00284836 - Iteration 27 RMS(Cart)= 0.00000406 RMS(Int)= 0.00283926 - Iteration 28 RMS(Cart)= 0.00000403 RMS(Int)= 0.00283022 - Iteration 29 RMS(Cart)= 0.00000401 RMS(Int)= 0.00282124 - Iteration 30 RMS(Cart)= 0.00000398 RMS(Int)= 0.00281232 - Iteration 31 RMS(Cart)= 0.00000396 RMS(Int)= 0.00280346 - Iteration 32 RMS(Cart)= 0.00000393 RMS(Int)= 0.00279465 - Iteration 33 RMS(Cart)= 0.00000391 RMS(Int)= 0.00278589 - Iteration 34 RMS(Cart)= 0.00000388 RMS(Int)= 0.00277719 - Iteration 35 RMS(Cart)= 0.00000386 RMS(Int)= 0.00276855 - Iteration 36 RMS(Cart)= 0.00000383 RMS(Int)= 0.00275996 - Iteration 37 RMS(Cart)= 0.00000381 RMS(Int)= 0.00275142 - Iteration 38 RMS(Cart)= 0.00000379 RMS(Int)= 0.00274293 - Iteration 39 RMS(Cart)= 0.00000376 RMS(Int)= 0.00273450 - Iteration 40 RMS(Cart)= 0.00000374 RMS(Int)= 0.00272612 - Iteration 41 RMS(Cart)= 0.00000372 RMS(Int)= 0.00271779 - Iteration 42 RMS(Cart)= 0.00000369 RMS(Int)= 0.00270952 - Iteration 43 RMS(Cart)= 0.00000367 RMS(Int)= 0.00270129 - Iteration 44 RMS(Cart)= 0.00000365 RMS(Int)= 0.00269312 - Iteration 45 RMS(Cart)= 0.00000363 RMS(Int)= 0.00268499 - Iteration 46 RMS(Cart)= 0.00000361 RMS(Int)= 0.00267691 - Iteration 47 RMS(Cart)= 0.00000358 RMS(Int)= 0.00266888 - Iteration 48 RMS(Cart)= 0.00000356 RMS(Int)= 0.00266090 - Iteration 49 RMS(Cart)= 0.00000354 RMS(Int)= 0.00265297 - Iteration 50 RMS(Cart)= 0.00000352 RMS(Int)= 0.00264508 - Iteration 51 RMS(Cart)= 0.00000350 RMS(Int)= 0.00263725 - Iteration 52 RMS(Cart)= 0.00000348 RMS(Int)= 0.00262946 - Iteration 53 RMS(Cart)= 0.00000346 RMS(Int)= 0.00262171 - Iteration 54 RMS(Cart)= 0.00000344 RMS(Int)= 0.00261401 - Iteration 55 RMS(Cart)= 0.00000342 RMS(Int)= 0.00260636 - Iteration 56 RMS(Cart)= 0.00000340 RMS(Int)= 0.00259875 - Iteration 57 RMS(Cart)= 0.00000338 RMS(Int)= 0.00259118 - Iteration 58 RMS(Cart)= 0.00000336 RMS(Int)= 0.00258366 - Iteration 59 RMS(Cart)= 0.00000334 RMS(Int)= 0.00257619 - Iteration 60 RMS(Cart)= 0.00000332 RMS(Int)= 0.00256875 - Iteration 61 RMS(Cart)= 0.00000330 RMS(Int)= 0.00256136 - Iteration 62 RMS(Cart)= 0.00000328 RMS(Int)= 0.00255401 - Iteration 63 RMS(Cart)= 0.00000326 RMS(Int)= 0.00254671 - Iteration 64 RMS(Cart)= 0.00000324 RMS(Int)= 0.00253945 - Iteration 65 RMS(Cart)= 0.00000322 RMS(Int)= 0.00253222 - Iteration 66 RMS(Cart)= 0.00000321 RMS(Int)= 0.00252504 - Iteration 67 RMS(Cart)= 0.00000319 RMS(Int)= 0.00251790 - Iteration 68 RMS(Cart)= 0.00000317 RMS(Int)= 0.00251080 - Iteration 69 RMS(Cart)= 0.00000315 RMS(Int)= 0.00250374 - Iteration 70 RMS(Cart)= 0.00000313 RMS(Int)= 0.00249673 - Iteration 71 RMS(Cart)= 0.00000312 RMS(Int)= 0.00248975 - Iteration 72 RMS(Cart)= 0.00000310 RMS(Int)= 0.00248280 - Iteration 73 RMS(Cart)= 0.00000308 RMS(Int)= 0.00247590 - Iteration 74 RMS(Cart)= 0.00000306 RMS(Int)= 0.00246904 - Iteration 75 RMS(Cart)= 0.00000305 RMS(Int)= 0.00246221 - Iteration 76 RMS(Cart)= 0.00000303 RMS(Int)= 0.00245542 - Iteration 77 RMS(Cart)= 0.00000301 RMS(Int)= 0.00244867 - Iteration 78 RMS(Cart)= 0.00000300 RMS(Int)= 0.00244196 - Iteration 79 RMS(Cart)= 0.00000298 RMS(Int)= 0.00243529 - Iteration 80 RMS(Cart)= 0.00000296 RMS(Int)= 0.00242865 - Iteration 81 RMS(Cart)= 0.00000295 RMS(Int)= 0.00242204 - Iteration 82 RMS(Cart)= 0.00000293 RMS(Int)= 0.00241547 - Iteration 83 RMS(Cart)= 0.00000292 RMS(Int)= 0.00240894 - Iteration 84 RMS(Cart)= 0.00000290 RMS(Int)= 0.00240245 - Iteration 85 RMS(Cart)= 0.00000289 RMS(Int)= 0.00239599 - Iteration 86 RMS(Cart)= 0.00000287 RMS(Int)= 0.00238956 - Iteration 87 RMS(Cart)= 0.00000285 RMS(Int)= 0.00238317 - Iteration 88 RMS(Cart)= 0.00000284 RMS(Int)= 0.00237681 - Iteration 89 RMS(Cart)= 0.00000282 RMS(Int)= 0.00237049 - Iteration 90 RMS(Cart)= 0.00000281 RMS(Int)= 0.00236420 - Iteration 91 RMS(Cart)= 0.00000279 RMS(Int)= 0.00235794 - Iteration 92 RMS(Cart)= 0.00000278 RMS(Int)= 0.00235171 - Iteration 93 RMS(Cart)= 0.00000276 RMS(Int)= 0.00234552 - Iteration 94 RMS(Cart)= 0.00000275 RMS(Int)= 0.00233937 - Iteration 95 RMS(Cart)= 0.00000274 RMS(Int)= 0.00233324 - Iteration 96 RMS(Cart)= 0.00000272 RMS(Int)= 0.00232715 - Iteration 97 RMS(Cart)= 0.00000271 RMS(Int)= 0.00232109 - Iteration 98 RMS(Cart)= 0.00000269 RMS(Int)= 0.00231506 - Iteration 99 RMS(Cart)= 0.00000268 RMS(Int)= 0.00230906 - Iteration100 RMS(Cart)= 0.00000267 RMS(Int)= 0.00230309 - New curvilinear step not converged. - ITry= 2 IFail=1 DXMaxC= 2.04D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00013716 RMS(Int)= 0.00275998 - Iteration 2 RMS(Cart)= 0.00000381 RMS(Int)= 0.00275143 - Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00274293 - Iteration 4 RMS(Cart)= 0.00000376 RMS(Int)= 0.00273449 - Iteration 5 RMS(Cart)= 0.00000374 RMS(Int)= 0.00272609 - Iteration 6 RMS(Cart)= 0.00000372 RMS(Int)= 0.00271775 - Iteration 7 RMS(Cart)= 0.00000369 RMS(Int)= 0.00270946 - Iteration 8 RMS(Cart)= 0.00000367 RMS(Int)= 0.00270122 - Iteration 9 RMS(Cart)= 0.00000365 RMS(Int)= 0.00269303 - Iteration 10 RMS(Cart)= 0.00000363 RMS(Int)= 0.00268489 - Iteration 11 RMS(Cart)= 0.00000360 RMS(Int)= 0.00267680 - Iteration 12 RMS(Cart)= 0.00000358 RMS(Int)= 0.00266876 - Iteration 13 RMS(Cart)= 0.00000356 RMS(Int)= 0.00266077 - Iteration 14 RMS(Cart)= 0.00000354 RMS(Int)= 0.00265282 - Iteration 15 RMS(Cart)= 0.00000352 RMS(Int)= 0.00264493 - Iteration 16 RMS(Cart)= 0.00000350 RMS(Int)= 0.00263708 - Iteration 17 RMS(Cart)= 0.00000348 RMS(Int)= 0.00262928 - Iteration 18 RMS(Cart)= 0.00000345 RMS(Int)= 0.00262152 - Iteration 19 RMS(Cart)= 0.00000343 RMS(Int)= 0.00261381 - Iteration 20 RMS(Cart)= 0.00000341 RMS(Int)= 0.00260615 - Iteration 21 RMS(Cart)= 0.00000339 RMS(Int)= 0.00259853 - Iteration 22 RMS(Cart)= 0.00000337 RMS(Int)= 0.00259095 - Iteration 23 RMS(Cart)= 0.00000335 RMS(Int)= 0.00258342 - Iteration 24 RMS(Cart)= 0.00000333 RMS(Int)= 0.00257594 - Iteration 25 RMS(Cart)= 0.00000332 RMS(Int)= 0.00256850 - Iteration 26 RMS(Cart)= 0.00000330 RMS(Int)= 0.00256110 - Iteration 27 RMS(Cart)= 0.00000328 RMS(Int)= 0.00255374 - Iteration 28 RMS(Cart)= 0.00000326 RMS(Int)= 0.00254643 - Iteration 29 RMS(Cart)= 0.00000324 RMS(Int)= 0.00253916 - Iteration 30 RMS(Cart)= 0.00000322 RMS(Int)= 0.00253193 - Iteration 31 RMS(Cart)= 0.00000320 RMS(Int)= 0.00252474 - Iteration 32 RMS(Cart)= 0.00000318 RMS(Int)= 0.00251759 - Iteration 33 RMS(Cart)= 0.00000317 RMS(Int)= 0.00251049 - Iteration 34 RMS(Cart)= 0.00000315 RMS(Int)= 0.00250342 - Iteration 35 RMS(Cart)= 0.00000313 RMS(Int)= 0.00249639 - Iteration 36 RMS(Cart)= 0.00000311 RMS(Int)= 0.00248941 - Iteration 37 RMS(Cart)= 0.00000310 RMS(Int)= 0.00248246 - Iteration 38 RMS(Cart)= 0.00000308 RMS(Int)= 0.00247555 - Iteration 39 RMS(Cart)= 0.00000306 RMS(Int)= 0.00246868 - Iteration 40 RMS(Cart)= 0.00000304 RMS(Int)= 0.00246185 - Iteration 41 RMS(Cart)= 0.00000303 RMS(Int)= 0.00245506 - Iteration 42 RMS(Cart)= 0.00000301 RMS(Int)= 0.00244830 - Iteration 43 RMS(Cart)= 0.00000299 RMS(Int)= 0.00244159 - Iteration 44 RMS(Cart)= 0.00000298 RMS(Int)= 0.00243491 - Iteration 45 RMS(Cart)= 0.00000296 RMS(Int)= 0.00242826 - Iteration 46 RMS(Cart)= 0.00000294 RMS(Int)= 0.00242165 - Iteration 47 RMS(Cart)= 0.00000293 RMS(Int)= 0.00241508 - Iteration 48 RMS(Cart)= 0.00000291 RMS(Int)= 0.00240855 - Iteration 49 RMS(Cart)= 0.00000290 RMS(Int)= 0.00240205 - Iteration 50 RMS(Cart)= 0.00000288 RMS(Int)= 0.00239558 - Iteration 51 RMS(Cart)= 0.00000287 RMS(Int)= 0.00238915 - Iteration 52 RMS(Cart)= 0.00000285 RMS(Int)= 0.00238276 - Iteration 53 RMS(Cart)= 0.00000284 RMS(Int)= 0.00237639 - Iteration 54 RMS(Cart)= 0.00000282 RMS(Int)= 0.00237007 - Iteration 55 RMS(Cart)= 0.00000280 RMS(Int)= 0.00236378 - Iteration 56 RMS(Cart)= 0.00000279 RMS(Int)= 0.00235752 - Iteration 57 RMS(Cart)= 0.00000278 RMS(Int)= 0.00235129 - Iteration 58 RMS(Cart)= 0.00000276 RMS(Int)= 0.00234510 - Iteration 59 RMS(Cart)= 0.00000275 RMS(Int)= 0.00233894 - Iteration 60 RMS(Cart)= 0.00000273 RMS(Int)= 0.00233281 - Iteration 61 RMS(Cart)= 0.00000272 RMS(Int)= 0.00232671 - Iteration 62 RMS(Cart)= 0.00000270 RMS(Int)= 0.00232065 - Iteration 63 RMS(Cart)= 0.00000269 RMS(Int)= 0.00231462 - Iteration 64 RMS(Cart)= 0.00000267 RMS(Int)= 0.00230862 - Iteration 65 RMS(Cart)= 0.00000266 RMS(Int)= 0.00230265 - Iteration 66 RMS(Cart)= 0.00000265 RMS(Int)= 0.00229671 - Iteration 67 RMS(Cart)= 0.00000263 RMS(Int)= 0.00229080 - Iteration 68 RMS(Cart)= 0.00000262 RMS(Int)= 0.00228493 - Iteration 69 RMS(Cart)= 0.00000261 RMS(Int)= 0.00227908 - Iteration 70 RMS(Cart)= 0.00000259 RMS(Int)= 0.00227326 - Iteration 71 RMS(Cart)= 0.00000258 RMS(Int)= 0.00226748 - Iteration 72 RMS(Cart)= 0.00000257 RMS(Int)= 0.00226172 - Iteration 73 RMS(Cart)= 0.00000255 RMS(Int)= 0.00225599 - Iteration 74 RMS(Cart)= 0.00000254 RMS(Int)= 0.00225029 - Iteration 75 RMS(Cart)= 0.00000253 RMS(Int)= 0.00224462 - Iteration 76 RMS(Cart)= 0.00000252 RMS(Int)= 0.00223898 - Iteration 77 RMS(Cart)= 0.00000250 RMS(Int)= 0.00223337 - Iteration 78 RMS(Cart)= 0.00000249 RMS(Int)= 0.00222779 - Iteration 79 RMS(Cart)= 0.00000248 RMS(Int)= 0.00222223 - Iteration 80 RMS(Cart)= 0.00000246 RMS(Int)= 0.00221670 - Iteration 81 RMS(Cart)= 0.00000245 RMS(Int)= 0.00221120 - Iteration 82 RMS(Cart)= 0.00000244 RMS(Int)= 0.00220573 - Iteration 83 RMS(Cart)= 0.00000243 RMS(Int)= 0.00220028 - Iteration 84 RMS(Cart)= 0.00000242 RMS(Int)= 0.00219486 - Iteration 85 RMS(Cart)= 0.00000240 RMS(Int)= 0.00218947 - Iteration 86 RMS(Cart)= 0.00000239 RMS(Int)= 0.00218411 - Iteration 87 RMS(Cart)= 0.00000238 RMS(Int)= 0.00217877 - Iteration 88 RMS(Cart)= 0.00000237 RMS(Int)= 0.00217345 - Iteration 89 RMS(Cart)= 0.00000236 RMS(Int)= 0.00216817 - Iteration 90 RMS(Cart)= 0.00000235 RMS(Int)= 0.00216290 - Iteration 91 RMS(Cart)= 0.00000233 RMS(Int)= 0.00215767 - Iteration 92 RMS(Cart)= 0.00000232 RMS(Int)= 0.00215246 - Iteration 93 RMS(Cart)= 0.00000231 RMS(Int)= 0.00214727 - Iteration 94 RMS(Cart)= 0.00000230 RMS(Int)= 0.00214211 - Iteration 95 RMS(Cart)= 0.00000229 RMS(Int)= 0.00213698 - Iteration 96 RMS(Cart)= 0.00000228 RMS(Int)= 0.00213187 - Iteration 97 RMS(Cart)= 0.00000227 RMS(Int)= 0.00212678 - Iteration 98 RMS(Cart)= 0.00000226 RMS(Int)= 0.00212172 - Iteration 99 RMS(Cart)= 0.00000225 RMS(Int)= 0.00211668 - Iteration100 RMS(Cart)= 0.00000224 RMS(Int)= 0.00211167 - New curvilinear step not converged. - ITry= 3 IFail=1 DXMaxC= 1.71D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00012000 RMS(Int)= 0.00242125 - Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00241466 - Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00240811 - Iteration 4 RMS(Cart)= 0.00000290 RMS(Int)= 0.00240159 - Iteration 5 RMS(Cart)= 0.00000288 RMS(Int)= 0.00239510 - Iteration 6 RMS(Cart)= 0.00000287 RMS(Int)= 0.00238865 - Iteration 7 RMS(Cart)= 0.00000285 RMS(Int)= 0.00238224 - Iteration 8 RMS(Cart)= 0.00000284 RMS(Int)= 0.00237586 - Iteration 9 RMS(Cart)= 0.00000282 RMS(Int)= 0.00236952 - Iteration 10 RMS(Cart)= 0.00000281 RMS(Int)= 0.00236321 - Iteration 11 RMS(Cart)= 0.00000279 RMS(Int)= 0.00235693 - Iteration 12 RMS(Cart)= 0.00000278 RMS(Int)= 0.00235069 - Iteration 13 RMS(Cart)= 0.00000276 RMS(Int)= 0.00234448 - Iteration 14 RMS(Cart)= 0.00000275 RMS(Int)= 0.00233831 - Iteration 15 RMS(Cart)= 0.00000273 RMS(Int)= 0.00233216 - Iteration 16 RMS(Cart)= 0.00000272 RMS(Int)= 0.00232605 - Iteration 17 RMS(Cart)= 0.00000270 RMS(Int)= 0.00231998 - Iteration 18 RMS(Cart)= 0.00000269 RMS(Int)= 0.00231393 - Iteration 19 RMS(Cart)= 0.00000268 RMS(Int)= 0.00230792 - Iteration 20 RMS(Cart)= 0.00000266 RMS(Int)= 0.00230193 - Iteration 21 RMS(Cart)= 0.00000265 RMS(Int)= 0.00229598 - Iteration 22 RMS(Cart)= 0.00000263 RMS(Int)= 0.00229006 - Iteration 23 RMS(Cart)= 0.00000262 RMS(Int)= 0.00228417 - Iteration 24 RMS(Cart)= 0.00000261 RMS(Int)= 0.00227831 - Iteration 25 RMS(Cart)= 0.00000259 RMS(Int)= 0.00227248 - Iteration 26 RMS(Cart)= 0.00000258 RMS(Int)= 0.00226668 - Iteration 27 RMS(Cart)= 0.00000257 RMS(Int)= 0.00226091 - Iteration 28 RMS(Cart)= 0.00000255 RMS(Int)= 0.00225517 - Iteration 29 RMS(Cart)= 0.00000254 RMS(Int)= 0.00224946 - Iteration 30 RMS(Cart)= 0.00000253 RMS(Int)= 0.00224378 - Iteration 31 RMS(Cart)= 0.00000251 RMS(Int)= 0.00223813 - Iteration 32 RMS(Cart)= 0.00000250 RMS(Int)= 0.00223251 - Iteration 33 RMS(Cart)= 0.00000249 RMS(Int)= 0.00222691 - Iteration 34 RMS(Cart)= 0.00000248 RMS(Int)= 0.00222135 - Iteration 35 RMS(Cart)= 0.00000246 RMS(Int)= 0.00221581 - Iteration 36 RMS(Cart)= 0.00000245 RMS(Int)= 0.00221030 - Iteration 37 RMS(Cart)= 0.00000244 RMS(Int)= 0.00220481 - Iteration 38 RMS(Cart)= 0.00000243 RMS(Int)= 0.00219936 - Iteration 39 RMS(Cart)= 0.00000242 RMS(Int)= 0.00219393 - Iteration 40 RMS(Cart)= 0.00000240 RMS(Int)= 0.00218853 - Iteration 41 RMS(Cart)= 0.00000239 RMS(Int)= 0.00218315 - Iteration 42 RMS(Cart)= 0.00000238 RMS(Int)= 0.00217780 - Iteration 43 RMS(Cart)= 0.00000237 RMS(Int)= 0.00217248 - Iteration 44 RMS(Cart)= 0.00000236 RMS(Int)= 0.00216719 - Iteration 45 RMS(Cart)= 0.00000234 RMS(Int)= 0.00216192 - Iteration 46 RMS(Cart)= 0.00000233 RMS(Int)= 0.00215667 - Iteration 47 RMS(Cart)= 0.00000232 RMS(Int)= 0.00215145 - Iteration 48 RMS(Cart)= 0.00000231 RMS(Int)= 0.00214626 - Iteration 49 RMS(Cart)= 0.00000230 RMS(Int)= 0.00214109 - Iteration 50 RMS(Cart)= 0.00000229 RMS(Int)= 0.00213595 - Iteration 51 RMS(Cart)= 0.00000228 RMS(Int)= 0.00213083 - Iteration 52 RMS(Cart)= 0.00000227 RMS(Int)= 0.00212574 - Iteration 53 RMS(Cart)= 0.00000226 RMS(Int)= 0.00212067 - Iteration 54 RMS(Cart)= 0.00000224 RMS(Int)= 0.00211563 - Iteration 55 RMS(Cart)= 0.00000223 RMS(Int)= 0.00211061 - Iteration 56 RMS(Cart)= 0.00000222 RMS(Int)= 0.00210561 - Iteration 57 RMS(Cart)= 0.00000221 RMS(Int)= 0.00210064 - Iteration 58 RMS(Cart)= 0.00000220 RMS(Int)= 0.00209569 - Iteration 59 RMS(Cart)= 0.00000219 RMS(Int)= 0.00209077 - Iteration 60 RMS(Cart)= 0.00000218 RMS(Int)= 0.00208586 - Iteration 61 RMS(Cart)= 0.00000217 RMS(Int)= 0.00208099 - Iteration 62 RMS(Cart)= 0.00000216 RMS(Int)= 0.00207613 - Iteration 63 RMS(Cart)= 0.00000215 RMS(Int)= 0.00207130 - Iteration 64 RMS(Cart)= 0.00000214 RMS(Int)= 0.00206649 - Iteration 65 RMS(Cart)= 0.00000213 RMS(Int)= 0.00206170 - Iteration 66 RMS(Cart)= 0.00000212 RMS(Int)= 0.00205693 - Iteration 67 RMS(Cart)= 0.00000211 RMS(Int)= 0.00205219 - Iteration 68 RMS(Cart)= 0.00000210 RMS(Int)= 0.00204747 - Iteration 69 RMS(Cart)= 0.00000209 RMS(Int)= 0.00204277 - Iteration 70 RMS(Cart)= 0.00000208 RMS(Int)= 0.00203809 - Iteration 71 RMS(Cart)= 0.00000207 RMS(Int)= 0.00203343 - Iteration 72 RMS(Cart)= 0.00000206 RMS(Int)= 0.00202880 - Iteration 73 RMS(Cart)= 0.00000205 RMS(Int)= 0.00202419 - Iteration 74 RMS(Cart)= 0.00000204 RMS(Int)= 0.00201959 - Iteration 75 RMS(Cart)= 0.00000203 RMS(Int)= 0.00201502 - Iteration 76 RMS(Cart)= 0.00000203 RMS(Int)= 0.00201047 - Iteration 77 RMS(Cart)= 0.00000202 RMS(Int)= 0.00200594 - Iteration 78 RMS(Cart)= 0.00000201 RMS(Int)= 0.00200143 - Iteration 79 RMS(Cart)= 0.00000200 RMS(Int)= 0.00199694 - Iteration 80 RMS(Cart)= 0.00000199 RMS(Int)= 0.00199247 - Iteration 81 RMS(Cart)= 0.00000198 RMS(Int)= 0.00198803 - Iteration 82 RMS(Cart)= 0.00000197 RMS(Int)= 0.00198360 - Iteration 83 RMS(Cart)= 0.00000196 RMS(Int)= 0.00197919 - Iteration 84 RMS(Cart)= 0.00000195 RMS(Int)= 0.00197480 - Iteration 85 RMS(Cart)= 0.00000195 RMS(Int)= 0.00197043 - Iteration 86 RMS(Cart)= 0.00000194 RMS(Int)= 0.00196608 - Iteration 87 RMS(Cart)= 0.00000193 RMS(Int)= 0.00196175 - Iteration 88 RMS(Cart)= 0.00000192 RMS(Int)= 0.00195744 - Iteration 89 RMS(Cart)= 0.00000191 RMS(Int)= 0.00195314 - Iteration 90 RMS(Cart)= 0.00000190 RMS(Int)= 0.00194887 - Iteration 91 RMS(Cart)= 0.00000189 RMS(Int)= 0.00194462 - Iteration 92 RMS(Cart)= 0.00000189 RMS(Int)= 0.00194038 - Iteration 93 RMS(Cart)= 0.00000188 RMS(Int)= 0.00193616 - Iteration 94 RMS(Cart)= 0.00000187 RMS(Int)= 0.00193196 - Iteration 95 RMS(Cart)= 0.00000186 RMS(Int)= 0.00192778 - Iteration 96 RMS(Cart)= 0.00000185 RMS(Int)= 0.00192362 - Iteration 97 RMS(Cart)= 0.00000185 RMS(Int)= 0.00191947 - Iteration 98 RMS(Cart)= 0.00000184 RMS(Int)= 0.00191535 - Iteration 99 RMS(Cart)= 0.00000183 RMS(Int)= 0.00191124 - Iteration100 RMS(Cart)= 0.00000182 RMS(Int)= 0.00190715 - New curvilinear step not converged. - ITry= 4 IFail=1 DXMaxC= 1.40D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00010287 RMS(Int)= 0.00208050 - Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00207561 - Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00207074 - Iteration 4 RMS(Cart)= 0.00000215 RMS(Int)= 0.00206589 - Iteration 5 RMS(Cart)= 0.00000214 RMS(Int)= 0.00206107 - Iteration 6 RMS(Cart)= 0.00000213 RMS(Int)= 0.00205627 - Iteration 7 RMS(Cart)= 0.00000212 RMS(Int)= 0.00205149 - Iteration 8 RMS(Cart)= 0.00000211 RMS(Int)= 0.00204674 - Iteration 9 RMS(Cart)= 0.00000210 RMS(Int)= 0.00204200 - Iteration 10 RMS(Cart)= 0.00000209 RMS(Int)= 0.00203729 - Iteration 11 RMS(Cart)= 0.00000208 RMS(Int)= 0.00203261 - Iteration 12 RMS(Cart)= 0.00000207 RMS(Int)= 0.00202794 - Iteration 13 RMS(Cart)= 0.00000206 RMS(Int)= 0.00202329 - Iteration 14 RMS(Cart)= 0.00000205 RMS(Int)= 0.00201867 - Iteration 15 RMS(Cart)= 0.00000204 RMS(Int)= 0.00201407 - Iteration 16 RMS(Cart)= 0.00000203 RMS(Int)= 0.00200949 - Iteration 17 RMS(Cart)= 0.00000202 RMS(Int)= 0.00200493 - Iteration 18 RMS(Cart)= 0.00000202 RMS(Int)= 0.00200039 - Iteration 19 RMS(Cart)= 0.00000201 RMS(Int)= 0.00199587 - Iteration 20 RMS(Cart)= 0.00000200 RMS(Int)= 0.00199138 - Iteration 21 RMS(Cart)= 0.00000199 RMS(Int)= 0.00198690 - Iteration 22 RMS(Cart)= 0.00000198 RMS(Int)= 0.00198244 - Iteration 23 RMS(Cart)= 0.00000197 RMS(Int)= 0.00197801 - Iteration 24 RMS(Cart)= 0.00000196 RMS(Int)= 0.00197359 - Iteration 25 RMS(Cart)= 0.00000195 RMS(Int)= 0.00196920 - Iteration 26 RMS(Cart)= 0.00000194 RMS(Int)= 0.00196482 - Iteration 27 RMS(Cart)= 0.00000193 RMS(Int)= 0.00196046 - Iteration 28 RMS(Cart)= 0.00000193 RMS(Int)= 0.00195613 - Iteration 29 RMS(Cart)= 0.00000192 RMS(Int)= 0.00195181 - Iteration 30 RMS(Cart)= 0.00000191 RMS(Int)= 0.00194751 - Iteration 31 RMS(Cart)= 0.00000190 RMS(Int)= 0.00194323 - Iteration 32 RMS(Cart)= 0.00000189 RMS(Int)= 0.00193897 - Iteration 33 RMS(Cart)= 0.00000188 RMS(Int)= 0.00193473 - Iteration 34 RMS(Cart)= 0.00000188 RMS(Int)= 0.00193051 - Iteration 35 RMS(Cart)= 0.00000187 RMS(Int)= 0.00192631 - Iteration 36 RMS(Cart)= 0.00000186 RMS(Int)= 0.00192212 - Iteration 37 RMS(Cart)= 0.00000185 RMS(Int)= 0.00191795 - Iteration 38 RMS(Cart)= 0.00000184 RMS(Int)= 0.00191381 - Iteration 39 RMS(Cart)= 0.00000183 RMS(Int)= 0.00190968 - Iteration 40 RMS(Cart)= 0.00000183 RMS(Int)= 0.00190556 - Iteration 41 RMS(Cart)= 0.00000182 RMS(Int)= 0.00190147 - Iteration 42 RMS(Cart)= 0.00000181 RMS(Int)= 0.00189739 - Iteration 43 RMS(Cart)= 0.00000180 RMS(Int)= 0.00189333 - Iteration 44 RMS(Cart)= 0.00000179 RMS(Int)= 0.00188929 - Iteration 45 RMS(Cart)= 0.00000179 RMS(Int)= 0.00188527 - Iteration 46 RMS(Cart)= 0.00000178 RMS(Int)= 0.00188126 - Iteration 47 RMS(Cart)= 0.00000177 RMS(Int)= 0.00187727 - Iteration 48 RMS(Cart)= 0.00000176 RMS(Int)= 0.00187330 - Iteration 49 RMS(Cart)= 0.00000176 RMS(Int)= 0.00186935 - Iteration 50 RMS(Cart)= 0.00000175 RMS(Int)= 0.00186541 - Iteration 51 RMS(Cart)= 0.00000174 RMS(Int)= 0.00186149 - Iteration 52 RMS(Cart)= 0.00000173 RMS(Int)= 0.00185758 - Iteration 53 RMS(Cart)= 0.00000173 RMS(Int)= 0.00185370 - Iteration 54 RMS(Cart)= 0.00000172 RMS(Int)= 0.00184982 - Iteration 55 RMS(Cart)= 0.00000171 RMS(Int)= 0.00184597 - Iteration 56 RMS(Cart)= 0.00000171 RMS(Int)= 0.00184213 - Iteration 57 RMS(Cart)= 0.00000170 RMS(Int)= 0.00183831 - Iteration 58 RMS(Cart)= 0.00000169 RMS(Int)= 0.00183450 - Iteration 59 RMS(Cart)= 0.00000168 RMS(Int)= 0.00183071 - Iteration 60 RMS(Cart)= 0.00000168 RMS(Int)= 0.00182693 - Iteration 61 RMS(Cart)= 0.00000167 RMS(Int)= 0.00182317 - Iteration 62 RMS(Cart)= 0.00000166 RMS(Int)= 0.00181943 - Iteration 63 RMS(Cart)= 0.00000166 RMS(Int)= 0.00181570 - Iteration 64 RMS(Cart)= 0.00000165 RMS(Int)= 0.00181199 - Iteration 65 RMS(Cart)= 0.00000164 RMS(Int)= 0.00180829 - Iteration 66 RMS(Cart)= 0.00000164 RMS(Int)= 0.00180461 - Iteration 67 RMS(Cart)= 0.00000163 RMS(Int)= 0.00180094 - Iteration 68 RMS(Cart)= 0.00000162 RMS(Int)= 0.00179729 - Iteration 69 RMS(Cart)= 0.00000162 RMS(Int)= 0.00179366 - Iteration 70 RMS(Cart)= 0.00000161 RMS(Int)= 0.00179003 - Iteration 71 RMS(Cart)= 0.00000160 RMS(Int)= 0.00178643 - Iteration 72 RMS(Cart)= 0.00000160 RMS(Int)= 0.00178283 - Iteration 73 RMS(Cart)= 0.00000159 RMS(Int)= 0.00177926 - Iteration 74 RMS(Cart)= 0.00000158 RMS(Int)= 0.00177569 - Iteration 75 RMS(Cart)= 0.00000158 RMS(Int)= 0.00177214 - Iteration 76 RMS(Cart)= 0.00000157 RMS(Int)= 0.00176861 - Iteration 77 RMS(Cart)= 0.00000156 RMS(Int)= 0.00176509 - Iteration 78 RMS(Cart)= 0.00000156 RMS(Int)= 0.00176158 - Iteration 79 RMS(Cart)= 0.00000155 RMS(Int)= 0.00175809 - Iteration 80 RMS(Cart)= 0.00000155 RMS(Int)= 0.00175461 - Iteration 81 RMS(Cart)= 0.00000154 RMS(Int)= 0.00175115 - Iteration 82 RMS(Cart)= 0.00000153 RMS(Int)= 0.00174770 - Iteration 83 RMS(Cart)= 0.00000153 RMS(Int)= 0.00174426 - Iteration 84 RMS(Cart)= 0.00000152 RMS(Int)= 0.00174084 - Iteration 85 RMS(Cart)= 0.00000151 RMS(Int)= 0.00173743 - Iteration 86 RMS(Cart)= 0.00000151 RMS(Int)= 0.00173403 - Iteration 87 RMS(Cart)= 0.00000150 RMS(Int)= 0.00173065 - Iteration 88 RMS(Cart)= 0.00000150 RMS(Int)= 0.00172728 - Iteration 89 RMS(Cart)= 0.00000149 RMS(Int)= 0.00172392 - Iteration 90 RMS(Cart)= 0.00000149 RMS(Int)= 0.00172058 - Iteration 91 RMS(Cart)= 0.00000148 RMS(Int)= 0.00171725 - Iteration 92 RMS(Cart)= 0.00000147 RMS(Int)= 0.00171393 - Iteration 93 RMS(Cart)= 0.00000147 RMS(Int)= 0.00171063 - Iteration 94 RMS(Cart)= 0.00000146 RMS(Int)= 0.00170734 - Iteration 95 RMS(Cart)= 0.00000146 RMS(Int)= 0.00170406 - Iteration 96 RMS(Cart)= 0.00000145 RMS(Int)= 0.00170079 - Iteration 97 RMS(Cart)= 0.00000145 RMS(Int)= 0.00169754 - Iteration 98 RMS(Cart)= 0.00000144 RMS(Int)= 0.00169430 - Iteration 99 RMS(Cart)= 0.00000143 RMS(Int)= 0.00169107 - Iteration100 RMS(Cart)= 0.00000143 RMS(Int)= 0.00168786 - New curvilinear step not converged. - ITry= 5 IFail=1 DXMaxC= 1.11D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00008573 RMS(Int)= 0.00173785 - Iteration 2 RMS(Cart)= 0.00001299 RMS(Int)= 0.00170817 - Iteration 3 RMS(Cart)= 0.00001353 RMS(Int)= 0.00167724 - Iteration 4 RMS(Cart)= 0.00001353 RMS(Int)= 0.00164632 - Iteration 5 RMS(Cart)= 0.00001353 RMS(Int)= 0.00161540 - Iteration 6 RMS(Cart)= 0.00001353 RMS(Int)= 0.00158447 - Iteration 7 RMS(Cart)= 0.00001355 RMS(Int)= 0.00155350 - Iteration 8 RMS(Cart)= 0.00001352 RMS(Int)= 0.00152259 - Iteration 9 RMS(Cart)= 0.00001352 RMS(Int)= 0.00149170 - Iteration 10 RMS(Cart)= 0.00001352 RMS(Int)= 0.00146079 - Iteration 11 RMS(Cart)= 0.00001353 RMS(Int)= 0.00142988 - Iteration 12 RMS(Cart)= 0.00001353 RMS(Int)= 0.00139896 - Iteration 13 RMS(Cart)= 0.00001354 RMS(Int)= 0.00136803 - Iteration 14 RMS(Cart)= 0.00001354 RMS(Int)= 0.00133707 - Iteration 15 RMS(Cart)= 0.00001355 RMS(Int)= 0.00130610 - Iteration 16 RMS(Cart)= 0.00001356 RMS(Int)= 0.00127510 - Iteration 17 RMS(Cart)= 0.00001357 RMS(Int)= 0.00124408 - Iteration 18 RMS(Cart)= 0.00001359 RMS(Int)= 0.00121303 - Iteration 19 RMS(Cart)= 0.00001354 RMS(Int)= 0.00118208 - Iteration 20 RMS(Cart)= 0.00001355 RMS(Int)= 0.00115111 - Iteration 21 RMS(Cart)= 0.00001356 RMS(Int)= 0.00112012 - Iteration 22 RMS(Cart)= 0.00001357 RMS(Int)= 0.00108912 - Iteration 23 RMS(Cart)= 0.00001357 RMS(Int)= 0.00105811 - Iteration 24 RMS(Cart)= 0.00001358 RMS(Int)= 0.00102708 - Iteration 25 RMS(Cart)= 0.00001357 RMS(Int)= 0.00099606 - Iteration 26 RMS(Cart)= 0.00001359 RMS(Int)= 0.00096501 - Iteration 27 RMS(Cart)= 0.00001356 RMS(Int)= 0.00093403 - Iteration 28 RMS(Cart)= 0.00001357 RMS(Int)= 0.00090303 - Iteration 29 RMS(Cart)= 0.00001358 RMS(Int)= 0.00087201 - Iteration 30 RMS(Cart)= 0.00001359 RMS(Int)= 0.00084096 - Iteration 31 RMS(Cart)= 0.00001361 RMS(Int)= 0.00080988 - Iteration 32 RMS(Cart)= 0.00001361 RMS(Int)= 0.00077880 - Iteration 33 RMS(Cart)= 0.00001361 RMS(Int)= 0.00074771 - Iteration 34 RMS(Cart)= 0.00001360 RMS(Int)= 0.00071664 - Iteration 35 RMS(Cart)= 0.00001359 RMS(Int)= 0.00068561 - Iteration 36 RMS(Cart)= 0.00001358 RMS(Int)= 0.00065461 - Iteration 37 RMS(Cart)= 0.00001356 RMS(Int)= 0.00062364 - Iteration 38 RMS(Cart)= 0.00001355 RMS(Int)= 0.00059270 - Iteration 39 RMS(Cart)= 0.00001354 RMS(Int)= 0.00056181 - Iteration 40 RMS(Cart)= 0.00001352 RMS(Int)= 0.00053097 - Iteration 41 RMS(Cart)= 0.00001349 RMS(Int)= 0.00050020 - Iteration 42 RMS(Cart)= 0.00001346 RMS(Int)= 0.00046952 - Iteration 43 RMS(Cart)= 0.00001342 RMS(Int)= 0.00043893 - Iteration 44 RMS(Cart)= 0.00001337 RMS(Int)= 0.00040847 - Iteration 45 RMS(Cart)= 0.00001331 RMS(Int)= 0.00037817 - Iteration 46 RMS(Cart)= 0.00001325 RMS(Int)= 0.00034803 - Iteration 47 RMS(Cart)= 0.00001317 RMS(Int)= 0.00031810 - Iteration 48 RMS(Cart)= 0.00001306 RMS(Int)= 0.00028845 - Iteration 49 RMS(Cart)= 0.00001292 RMS(Int)= 0.00025915 - Iteration 50 RMS(Cart)= 0.00001277 RMS(Int)= 0.00023025 - Iteration 51 RMS(Cart)= 0.00001260 RMS(Int)= 0.00020180 - Iteration 52 RMS(Cart)= 0.00001116 RMS(Int)= 0.00017681 - Iteration 53 RMS(Cart)= 0.00001264 RMS(Int)= 0.00014841 - Iteration 54 RMS(Cart)= 0.00001237 RMS(Int)= 0.00012082 - Iteration 55 RMS(Cart)= 0.00001214 RMS(Int)= 0.00009401 - Iteration 56 RMS(Cart)= 0.00001176 RMS(Int)= 0.00006849 - Iteration 57 RMS(Cart)= 0.00001122 RMS(Int)= 0.00004491 - Iteration 58 RMS(Cart)= 0.00001042 RMS(Int)= 0.00002438 - Iteration 59 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000898 - Iteration 60 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000187 - Iteration 61 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000087 - Iteration 62 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000087 - Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000047 - ITry= 6 IFail=0 DXMaxC= 3.43D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47064 -0.00042 0.00000 -0.00017 -0.00008 2.47055 - R2 7.87855 -0.00413 0.00000 0.00000 -0.00000 7.87855 - R3 9.53626 -0.00248 0.00000 0.00000 -0.00000 9.53626 - R4 7.73760 -0.00697 0.00000 0.00000 -0.00000 7.73760 - R5 8.75553 -0.00123 0.00000 0.00000 0.00000 8.75553 - R6 5.57225 0.00614 0.00000 0.00000 -0.00000 5.57225 - R7 6.95447 0.00966 0.00000 0.00000 0.00000 6.95447 - R8 1.83024 0.00413 0.00000 0.00000 0.00000 1.83024 - R9 4.42125 0.00105 0.00000 0.00813 0.00407 4.42532 - R10 2.88859 -0.00156 0.00000 0.00106 0.00053 2.88911 - R11 2.06225 0.00125 0.00000 0.00000 0.00000 2.06225 - R12 2.05787 -0.00057 0.00000 0.00000 0.00000 2.05787 - R13 2.05848 -0.00008 0.00000 0.00000 -0.00000 2.05848 - R14 4.12025 0.00138 0.00000 0.00000 0.00000 4.12025 - R15 4.12258 -0.00067 0.00000 0.00000 -0.00000 4.12258 - R16 8.67466 -0.00114 0.00000 0.00000 -0.00000 8.67466 - R17 2.05986 0.00178 0.00000 0.00176 0.00088 2.06074 - R18 2.05370 0.00067 0.00000 -0.00239 -0.00120 2.05250 - R19 2.04248 0.00156 0.00000 0.00153 0.00076 2.04325 - R20 3.32586 -0.00034 0.00000 0.00000 -0.00000 3.32586 - R21 3.32182 -0.00023 0.00000 0.00000 -0.00000 3.32182 - R22 4.83092 -0.00132 0.00000 0.00000 0.00000 4.83092 - R23 4.81224 -0.00300 0.00000 0.00000 -0.00000 4.81224 - R24 10.08540 0.00205 0.00000 0.00000 0.00000 10.08540 - R25 3.32590 -0.00033 0.00000 0.00000 0.00000 3.32590 - R26 4.77120 0.00220 0.00000 0.00000 -0.00000 4.77120 - R27 5.83108 0.00004 0.00000 0.00000 0.00000 5.83108 - R28 8.74114 0.00460 0.00000 0.00000 0.00000 8.74114 - R29 5.82590 0.00337 0.00000 0.00000 0.00000 5.82590 - R30 4.78429 0.00205 0.00000 0.00000 0.00000 4.78429 - R31 9.74998 -0.00440 0.00000 0.00000 -0.00000 9.74998 - R32 3.35106 0.00019 0.00000 0.00000 -0.00000 3.35106 - R33 5.57799 0.00968 0.00000 0.00000 0.00000 5.57799 - R34 7.08656 -0.00553 0.00000 0.00000 -0.00000 7.08656 - A1 1.93866 -0.01025 0.00000 0.00402 0.00201 1.94067 - A2 1.11114 0.00133 0.00000 -0.00389 -0.00194 1.10919 - A3 1.94629 -0.00165 0.00000 0.00004 0.00002 1.94631 - A4 1.94262 0.00102 0.00000 0.00074 0.00037 1.94299 - A5 1.93647 0.00208 0.00000 -0.00079 -0.00039 1.93607 - A6 1.87886 -0.00073 0.00000 0.00000 -0.00000 1.87886 - A7 1.87515 -0.00097 0.00000 0.00000 -0.00000 1.87515 - A8 1.88140 0.00016 0.00000 -0.00000 0.00000 1.88140 - A9 1.94858 0.00105 0.00000 -0.00169 -0.00085 1.94773 - A10 1.95382 0.00015 0.00000 0.00066 0.00033 1.95415 - A11 2.20233 -0.00785 0.00000 -0.00220 -0.00110 2.20123 - A12 1.90421 -0.00151 0.00000 0.00043 0.00021 1.90442 - A13 1.64285 0.00339 0.00000 -0.00082 -0.00042 1.64244 - A14 1.77705 0.00542 0.00000 0.00381 0.00190 1.77895 - A15 3.14079 -0.00252 0.00000 0.00158 0.00079 3.14158 - D1 -1.69189 0.00614 0.00000 -0.00238 -0.00119 -1.69309 - D2 -0.56516 -0.00751 0.00000 0.01077 0.00539 -0.55977 - D3 1.08812 -0.00083 0.00000 0.00106 0.00053 1.08865 - D4 -1.05251 0.00026 0.00000 0.00126 0.00063 -1.05188 - D5 3.05547 -0.00072 0.00000 -0.00337 -0.00169 3.05378 - D6 -1.01038 0.00052 0.00000 0.00052 0.00026 -1.01012 - D7 3.13217 0.00162 0.00000 0.00072 0.00036 3.13254 - D8 0.95697 0.00063 0.00000 -0.00391 -0.00195 0.95502 - D9 -3.10545 -0.00175 0.00000 0.00056 0.00028 -3.10518 - D10 1.03710 -0.00066 0.00000 0.00076 0.00038 1.03748 - D11 -1.13810 -0.00164 0.00000 -0.00387 -0.00194 -1.14004 - D12 -1.17317 -0.00280 0.00000 -0.01217 -0.00609 -1.17926 - D13 0.93396 -0.00244 0.00000 -0.01632 -0.00816 0.92580 - D14 2.86268 -0.00231 0.00000 -0.01549 -0.00775 2.85493 - Item Value Threshold Converged? - Maximum Force 0.000466 0.000450 NO - RMS Force 0.000197 0.000300 YES - Maximum Displacement 0.003431 0.001800 NO - RMS Displacement 0.000857 0.001200 YES - Predicted change in Energy=-4.563864D-06 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:18:21 2019, MaxMem= 671088640 cpu: 7.5 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.882773 0.466812 -0.008863 - 2 8 0 2.112728 -0.574163 0.747895 - 3 6 0 -2.273983 0.285960 0.256604 - 4 6 0 -1.061591 -0.264186 -0.494953 - 5 1 0 -3.147825 0.359768 -0.392917 - 6 1 0 -2.074876 1.279146 0.656373 - 7 1 0 -2.541170 -0.361359 1.090968 - 8 1 0 -0.762060 0.394735 -1.310606 - 9 1 0 -1.245867 -1.258781 -0.890576 - 10 1 0 2.162582 0.304661 -0.921799 - 11 1 0 -0.058909 -0.362110 -0.102371 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.307360 0.000000 - 3 C 4.169149 4.497156 0.000000 - 4 C 3.072445 3.423018 1.528854 0.000000 - 5 H 5.046373 5.463249 1.091295 2.179932 0.000000 - 6 H 4.094559 4.580301 1.088980 2.175816 1.759968 - 7 H 4.633225 4.671375 1.089300 2.171116 1.757831 - 8 H 2.948707 3.666141 2.180341 1.090498 2.556414 - 9 H 3.680146 3.799137 2.181575 1.086138 2.546530 - 10 H 0.968523 1.887510 4.590435 3.301677 5.336963 - 11 H 2.113288 2.341778 2.335682 1.081240 3.185424 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759989 0.000000 - 8 H 2.524812 3.082932 0.000000 - 9 H 3.085674 2.531738 1.773305 0.000000 - 10 H 4.625613 5.159466 2.951748 3.750046 0.000000 - 11 H 2.708051 2.754211 1.589675 1.683495 2.459892 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 7.93D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.723524 -0.442224 -0.409749 - 2 8 0 2.061225 0.668933 0.190650 - 3 6 0 -2.386858 0.249845 -0.322516 - 4 6 0 -1.210467 -0.292124 0.489745 - 5 1 0 -3.310551 -0.284815 -0.094803 - 6 1 0 -2.206133 0.155970 -1.392284 - 7 1 0 -2.557409 1.303468 -0.104878 - 8 1 0 -1.006832 -1.336987 0.253144 - 9 1 0 -1.376034 -0.195262 1.558810 - 10 1 0 1.939943 -1.213829 0.134149 - 11 1 0 -0.177027 0.011453 0.395279 - --------------------------------------------------------------------- - Rotational constants (GHZ): 17.3347082 2.0936613 2.0463811 - Leave Link 202 at Thu May 23 12:18:21 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 118.7094114757 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 12:18:21 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.15D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 12:18:21 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 12:18:21 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23881.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999997 -0.002429 0.000002 0.000099 Ang= -0.28 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 - Leave Link 401 at Thu May 23 12:18:22 2019, MaxMem= 671088640 cpu: 6.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591357329. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.696485618668 - DIIS: error= 8.61D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.696485618668 IErMin= 1 ErrMin= 8.61D-05 - ErrMax= 8.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 1.00D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.995 Goal= None Shift= 0.000 - Gap= 0.980 Goal= None Shift= 0.000 - RMSDP=6.96D-06 MaxDP=1.91D-04 OVMax= 7.87D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -230.696489454879 Delta-E= -0.000003836211 Rises=F Damp=F - DIIS: error= 2.73D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.696489454879 IErMin= 2 ErrMin= 2.73D-05 - ErrMax= 2.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-07 BMatP= 1.00D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.153D+00 0.115D+01 - Coeff: -0.153D+00 0.115D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.29D-06 MaxDP=6.09D-05 DE=-3.84D-06 OVMax= 3.31D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -230.696489770835 Delta-E= -0.000000315957 Rises=F Damp=F - DIIS: error= 9.34D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.696489770835 IErMin= 3 ErrMin= 9.34D-06 - ErrMax= 9.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-08 BMatP= 4.76D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.244D-01 0.465D-02 0.102D+01 - Coeff: -0.244D-01 0.465D-02 0.102D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=7.23D-07 MaxDP=2.44D-05 DE=-3.16D-07 OVMax= 1.15D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -230.696489797906 Delta-E= -0.000000027070 Rises=F Damp=F - DIIS: error= 5.91D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.696489797906 IErMin= 4 ErrMin= 5.91D-06 - ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-08 BMatP= 4.21D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.574D-02-0.126D+00 0.492D+00 0.628D+00 - Coeff: 0.574D-02-0.126D+00 0.492D+00 0.628D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.19D-07 MaxDP=1.21D-05 DE=-2.71D-08 OVMax= 6.32D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -230.696489807292 Delta-E= -0.000000009387 Rises=F Damp=F - DIIS: error= 5.14D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.696489807292 IErMin= 5 ErrMin= 5.14D-06 - ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-09 BMatP= 2.74D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.904D-02-0.667D-01 0.395D-02 0.301D+00 0.753D+00 - Coeff: 0.904D-02-0.667D-01 0.395D-02 0.301D+00 0.753D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.48D-07 MaxDP=1.25D-05 DE=-9.39D-09 OVMax= 6.94D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -230.696489811996 Delta-E= -0.000000004703 Rises=F Damp=F - DIIS: error= 3.87D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.696489811996 IErMin= 6 ErrMin= 3.87D-06 - ErrMax= 3.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 6.27D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D-02 0.165D-01-0.135D+00-0.980D-01 0.193D+00 0.102D+01 - Coeff: 0.100D-02 0.165D-01-0.135D+00-0.980D-01 0.193D+00 0.102D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.61D-07 MaxDP=1.14D-05 DE=-4.70D-09 OVMax= 8.50D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -230.696489815553 Delta-E= -0.000000003557 Rises=F Damp=F - DIIS: error= 3.12D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.696489815553 IErMin= 7 ErrMin= 3.12D-06 - ErrMax= 3.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-10 BMatP= 1.78D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.250D-02 0.258D-01-0.354D-01-0.124D+00-0.186D+00 0.261D+00 - Coeff-Com: 0.106D+01 - Coeff: -0.250D-02 0.258D-01-0.354D-01-0.124D+00-0.186D+00 0.261D+00 - Coeff: 0.106D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=2.45D-07 MaxDP=1.10D-05 DE=-3.56D-09 OVMax= 8.45D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -230.696489818225 Delta-E= -0.000000002672 Rises=F Damp=F - DIIS: error= 2.44D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.696489818225 IErMin= 8 ErrMin= 2.44D-06 - ErrMax= 2.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-10 BMatP= 8.84D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.114D-02-0.272D-01 0.107D+00 0.133D+00-0.811D-02-0.779D+00 - Coeff-Com: -0.573D+00 0.215D+01 - Coeff: 0.114D-02-0.272D-01 0.107D+00 0.133D+00-0.811D-02-0.779D+00 - Coeff: -0.573D+00 0.215D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=4.15D-07 MaxDP=1.88D-05 DE=-2.67D-09 OVMax= 1.46D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.696489821604 Delta-E= -0.000000003379 Rises=F Damp=F - DIIS: error= 1.55D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.696489821604 IErMin= 9 ErrMin= 1.55D-06 - ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 5.36D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.230D-02-0.228D-01 0.188D-01 0.103D+00 0.151D+00-0.103D+00 - Coeff-Com: -0.874D+00-0.397D+00 0.212D+01 - Coeff: 0.230D-02-0.228D-01 0.188D-01 0.103D+00 0.151D+00-0.103D+00 - Coeff: -0.874D+00-0.397D+00 0.212D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=5.65D-07 MaxDP=2.52D-05 DE=-3.38D-09 OVMax= 1.99D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.696489823884 Delta-E= -0.000000002280 Rises=F Damp=F - DIIS: error= 4.10D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.696489823884 IErMin=10 ErrMin= 4.10D-07 - ErrMax= 4.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 2.43D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.316D-03 0.666D-02-0.235D-01-0.307D-01-0.696D-02 0.179D+00 - Coeff-Com: 0.153D+00-0.501D+00-0.404D-01 0.126D+01 - Coeff: -0.316D-03 0.666D-02-0.235D-01-0.307D-01-0.696D-02 0.179D+00 - Coeff: 0.153D+00-0.501D+00-0.404D-01 0.126D+01 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.70D-07 MaxDP=7.38D-06 DE=-2.28D-09 OVMax= 5.95D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.696489824040 Delta-E= -0.000000000156 Rises=F Damp=F - DIIS: error= 5.07D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.696489824040 IErMin=11 ErrMin= 5.07D-08 - ErrMax= 5.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-12 BMatP= 2.20D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.238D-03 0.299D-02-0.537D-02-0.133D-01-0.133D-01 0.404D-01 - Coeff-Com: 0.969D-01-0.591D-01-0.171D+00 0.218D+00 0.905D+00 - Coeff: -0.238D-03 0.299D-02-0.537D-02-0.133D-01-0.133D-01 0.404D-01 - Coeff: 0.969D-01-0.591D-01-0.171D+00 0.218D+00 0.905D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=1.34D-08 MaxDP=5.41D-07 DE=-1.56D-10 OVMax= 4.48D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -230.696489824042 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 2.16D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.696489824042 IErMin=12 ErrMin= 2.16D-08 - ErrMax= 2.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-13 BMatP= 1.90D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.182D-04-0.296D-03 0.276D-02 0.173D-02-0.429D-02-0.195D-01 - Coeff-Com: 0.393D-02 0.765D-01-0.515D-01-0.172D+00 0.284D+00 0.878D+00 - Coeff: -0.182D-04-0.296D-03 0.276D-02 0.173D-02-0.429D-02-0.195D-01 - Coeff: 0.393D-02 0.765D-01-0.515D-01-0.172D+00 0.284D+00 0.878D+00 - Gap= 0.421 Goal= None Shift= 0.000 - Gap= 0.294 Goal= None Shift= 0.000 - RMSDP=3.68D-09 MaxDP=1.40D-07 DE=-2.50D-12 OVMax= 1.05D-06 - - SCF Done: E(UM062X) = -230.696489824 A.U. after 12 cycles - NFock= 12 Conv=0.37D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 - = 0.000000000000E+00 - KE= 2.295179100890D+02 PE=-7.783740113065D+02 EE= 1.994501999178D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7543, after 0.7500 - Leave Link 502 at Thu May 23 12:18:56 2019, MaxMem= 671088640 cpu: 496.3 elap: 34.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 12:18:56 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 12:18:56 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 12:19:01 2019, MaxMem= 671088640 cpu: 101.2 elap: 5.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.63156780D-01-8.19330322D-01 2.03164445D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000054706 0.014035725 0.011933736 - 2 8 0.003780937 0.000081787 -0.009772790 - 3 6 0.012390576 -0.002090988 0.007285102 - 4 6 0.008060482 -0.001042506 -0.021287419 - 5 1 0.003526952 -0.001245762 -0.001441430 - 6 1 -0.000202127 0.000129970 0.000530045 - 7 1 -0.000293975 0.000554520 0.000638638 - 8 1 -0.013881707 0.000904753 -0.011109748 - 9 1 -0.006803537 -0.000193014 -0.006354559 - 10 1 0.005413656 -0.011491398 -0.001637739 - 11 1 -0.011936554 0.000356911 0.031216165 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.031216165 RMS 0.009344215 - Leave Link 716 at Thu May 23 12:19:01 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.010600722 RMS 0.003550107 - Search for a saddle point. - Step number 20 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 15 16 17 18 19 - 20 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00517 0.00362 0.02207 0.07475 0.12660 - Eigenvalues --- 0.16448 0.17167 0.26944 0.355101000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Eigenvectors required to have negative eigenvalues: - D12 D13 D14 D2 R9 - 1 0.51649 0.42469 0.41588 -0.38737 -0.28062 - A15 D11 D5 D8 A14 - 1 0.23652 -0.14988 -0.14961 -0.14937 0.11464 - RFO step: Lambda0=1.759168896D-06 Lambda=-4.18606059D-06. - Linear search not attempted -- option 19 set. - SLEqS3 Cycle: 45 Max:0.481371E-02 RMS: 441.230 Conv:0.188492E-02 - New curvilinear step failed, DQL= 6.28D+00 SP=-7.84D-02. - ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00007571 RMS(Int)= 0.78859300 - Iteration 2 RMS(Cart)= 0.00000589 RMS(Int)= 0.00225322 - Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00224717 - Iteration 4 RMS(Cart)= 0.00000189 RMS(Int)= 0.00224116 - Iteration 5 RMS(Cart)= 0.00000189 RMS(Int)= 0.00223519 - Iteration 6 RMS(Cart)= 0.00000188 RMS(Int)= 0.00222925 - Iteration 7 RMS(Cart)= 0.00000187 RMS(Int)= 0.00222335 - Iteration 8 RMS(Cart)= 0.00000186 RMS(Int)= 0.00221747 - Iteration 9 RMS(Cart)= 0.00000185 RMS(Int)= 0.00221162 - Iteration 10 RMS(Cart)= 0.00000184 RMS(Int)= 0.00220581 - Iteration 11 RMS(Cart)= 0.00000183 RMS(Int)= 0.00220003 - Iteration 12 RMS(Cart)= 0.00000182 RMS(Int)= 0.00219427 - Iteration 13 RMS(Cart)= 0.00000181 RMS(Int)= 0.00218855 - Iteration 14 RMS(Cart)= 0.00000181 RMS(Int)= 0.00218286 - Iteration 15 RMS(Cart)= 0.00000180 RMS(Int)= 0.00217719 - Iteration 16 RMS(Cart)= 0.00000179 RMS(Int)= 0.00217156 - Iteration 17 RMS(Cart)= 0.00000178 RMS(Int)= 0.00216595 - Iteration 18 RMS(Cart)= 0.00000177 RMS(Int)= 0.00216038 - Iteration 19 RMS(Cart)= 0.00000176 RMS(Int)= 0.00215483 - Iteration 20 RMS(Cart)= 0.00000175 RMS(Int)= 0.00214931 - Iteration 21 RMS(Cart)= 0.00000175 RMS(Int)= 0.00214382 - Iteration 22 RMS(Cart)= 0.00000174 RMS(Int)= 0.00213835 - Iteration 23 RMS(Cart)= 0.00000173 RMS(Int)= 0.00213292 - Iteration 24 RMS(Cart)= 0.00000172 RMS(Int)= 0.00212751 - Iteration 25 RMS(Cart)= 0.00000171 RMS(Int)= 0.00212213 - Iteration 26 RMS(Cart)= 0.00000170 RMS(Int)= 0.00211678 - Iteration 27 RMS(Cart)= 0.00000170 RMS(Int)= 0.00211145 - Iteration 28 RMS(Cart)= 0.00000169 RMS(Int)= 0.00210615 - Iteration 29 RMS(Cart)= 0.00000168 RMS(Int)= 0.00210088 - Iteration 30 RMS(Cart)= 0.00000167 RMS(Int)= 0.00209563 - Iteration 31 RMS(Cart)= 0.00000166 RMS(Int)= 0.00209041 - Iteration 32 RMS(Cart)= 0.00000166 RMS(Int)= 0.00208522 - Iteration 33 RMS(Cart)= 0.00000165 RMS(Int)= 0.00208005 - Iteration 34 RMS(Cart)= 0.00000164 RMS(Int)= 0.00207490 - Iteration 35 RMS(Cart)= 0.00000163 RMS(Int)= 0.00206979 - Iteration 36 RMS(Cart)= 0.00000163 RMS(Int)= 0.00206469 - Iteration 37 RMS(Cart)= 0.00000162 RMS(Int)= 0.00205963 - Iteration 38 RMS(Cart)= 0.00000161 RMS(Int)= 0.00205458 - Iteration 39 RMS(Cart)= 0.00000160 RMS(Int)= 0.00204956 - Iteration 40 RMS(Cart)= 0.00000160 RMS(Int)= 0.00204457 - Iteration 41 RMS(Cart)= 0.00000159 RMS(Int)= 0.00203960 - Iteration 42 RMS(Cart)= 0.00000158 RMS(Int)= 0.00203466 - Iteration 43 RMS(Cart)= 0.00000157 RMS(Int)= 0.00202973 - Iteration 44 RMS(Cart)= 0.00000157 RMS(Int)= 0.00202484 - Iteration 45 RMS(Cart)= 0.00000156 RMS(Int)= 0.00201996 - Iteration 46 RMS(Cart)= 0.00000155 RMS(Int)= 0.00201511 - Iteration 47 RMS(Cart)= 0.00000155 RMS(Int)= 0.00201028 - Iteration 48 RMS(Cart)= 0.00000154 RMS(Int)= 0.00200548 - Iteration 49 RMS(Cart)= 0.00000153 RMS(Int)= 0.00200069 - Iteration 50 RMS(Cart)= 0.00000153 RMS(Int)= 0.00199594 - Iteration 51 RMS(Cart)= 0.00000152 RMS(Int)= 0.00199120 - Iteration 52 RMS(Cart)= 0.00000151 RMS(Int)= 0.00198648 - Iteration 53 RMS(Cart)= 0.00000150 RMS(Int)= 0.00198179 - Iteration 54 RMS(Cart)= 0.00000150 RMS(Int)= 0.00197712 - Iteration 55 RMS(Cart)= 0.00000149 RMS(Int)= 0.00197247 - Iteration 56 RMS(Cart)= 0.00000148 RMS(Int)= 0.00196785 - Iteration 57 RMS(Cart)= 0.00000148 RMS(Int)= 0.00196324 - Iteration 58 RMS(Cart)= 0.00000147 RMS(Int)= 0.00195866 - Iteration 59 RMS(Cart)= 0.00000147 RMS(Int)= 0.00195409 - Iteration 60 RMS(Cart)= 0.00000146 RMS(Int)= 0.00194955 - Iteration 61 RMS(Cart)= 0.00000145 RMS(Int)= 0.00194503 - Iteration 62 RMS(Cart)= 0.00000145 RMS(Int)= 0.00194053 - Iteration 63 RMS(Cart)= 0.00000144 RMS(Int)= 0.00193605 - Iteration 64 RMS(Cart)= 0.00000143 RMS(Int)= 0.00193159 - Iteration 65 RMS(Cart)= 0.00000143 RMS(Int)= 0.00192716 - Iteration 66 RMS(Cart)= 0.00000142 RMS(Int)= 0.00192274 - Iteration 67 RMS(Cart)= 0.00000141 RMS(Int)= 0.00191834 - Iteration 68 RMS(Cart)= 0.00000141 RMS(Int)= 0.00191396 - Iteration 69 RMS(Cart)= 0.00000140 RMS(Int)= 0.00190960 - Iteration 70 RMS(Cart)= 0.00000140 RMS(Int)= 0.00190527 - Iteration 71 RMS(Cart)= 0.00000139 RMS(Int)= 0.00190095 - Iteration 72 RMS(Cart)= 0.00000138 RMS(Int)= 0.00189665 - Iteration 73 RMS(Cart)= 0.00000138 RMS(Int)= 0.00189237 - Iteration 74 RMS(Cart)= 0.00000137 RMS(Int)= 0.00188811 - Iteration 75 RMS(Cart)= 0.00000137 RMS(Int)= 0.00188386 - Iteration 76 RMS(Cart)= 0.00000136 RMS(Int)= 0.00187964 - Iteration 77 RMS(Cart)= 0.00000135 RMS(Int)= 0.00187544 - Iteration 78 RMS(Cart)= 0.00000135 RMS(Int)= 0.00187125 - Iteration 79 RMS(Cart)= 0.00000134 RMS(Int)= 0.00186708 - Iteration 80 RMS(Cart)= 0.00000134 RMS(Int)= 0.00186293 - Iteration 81 RMS(Cart)= 0.00000133 RMS(Int)= 0.00185880 - Iteration 82 RMS(Cart)= 0.00000133 RMS(Int)= 0.00185469 - Iteration 83 RMS(Cart)= 0.00000132 RMS(Int)= 0.00185060 - Iteration 84 RMS(Cart)= 0.00000132 RMS(Int)= 0.00184652 - Iteration 85 RMS(Cart)= 0.00000131 RMS(Int)= 0.00184246 - Iteration 86 RMS(Cart)= 0.00000130 RMS(Int)= 0.00183842 - Iteration 87 RMS(Cart)= 0.00000130 RMS(Int)= 0.00183440 - Iteration 88 RMS(Cart)= 0.00000129 RMS(Int)= 0.00183039 - Iteration 89 RMS(Cart)= 0.00000129 RMS(Int)= 0.00182640 - Iteration 90 RMS(Cart)= 0.00000128 RMS(Int)= 0.00182243 - Iteration 91 RMS(Cart)= 0.00000128 RMS(Int)= 0.00181847 - Iteration 92 RMS(Cart)= 0.00000127 RMS(Int)= 0.00181453 - Iteration 93 RMS(Cart)= 0.00000127 RMS(Int)= 0.00181061 - Iteration 94 RMS(Cart)= 0.00000126 RMS(Int)= 0.00180671 - Iteration 95 RMS(Cart)= 0.00000126 RMS(Int)= 0.00180282 - Iteration 96 RMS(Cart)= 0.00000125 RMS(Int)= 0.00179895 - Iteration 97 RMS(Cart)= 0.00000125 RMS(Int)= 0.00179509 - Iteration 98 RMS(Cart)= 0.00000124 RMS(Int)= 0.00179125 - Iteration 99 RMS(Cart)= 0.00000124 RMS(Int)= 0.00178743 - Iteration100 RMS(Cart)= 0.00000123 RMS(Int)= 0.00178362 - New curvilinear step not converged. - ITry= 2 IFail=1 DXMaxC= 1.15D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Iteration 1 RMS(Cart)= 0.00007499 RMS(Int)= 0.00163020 - Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00162710 - Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00162400 - Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00162090 - Iteration 5 RMS(Cart)= 0.00000123 RMS(Int)= 0.00161782 - Iteration 6 RMS(Cart)= 0.00000122 RMS(Int)= 0.00161474 - Iteration 7 RMS(Cart)= 0.00000122 RMS(Int)= 0.00161167 - Iteration 8 RMS(Cart)= 0.00000122 RMS(Int)= 0.00160862 - Iteration 9 RMS(Cart)= 0.00000121 RMS(Int)= 0.00160557 - Iteration 10 RMS(Cart)= 0.00000121 RMS(Int)= 0.00160253 - Iteration 11 RMS(Cart)= 0.00000121 RMS(Int)= 0.00159950 - Iteration 12 RMS(Cart)= 0.00000120 RMS(Int)= 0.00159647 - Iteration 13 RMS(Cart)= 0.00000120 RMS(Int)= 0.00159346 - Iteration 14 RMS(Cart)= 0.00000119 RMS(Int)= 0.00159045 - Iteration 15 RMS(Cart)= 0.00000119 RMS(Int)= 0.00158745 - Iteration 16 RMS(Cart)= 0.00000119 RMS(Int)= 0.00158445 - Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.00158147 - Iteration 18 RMS(Cart)= 0.00000118 RMS(Int)= 0.00157848 - Iteration 19 RMS(Cart)= 0.00000117 RMS(Int)= 0.00157551 - Iteration 20 RMS(Cart)= 0.00000027 RMS(Int)= 0.00157361 - SLEqS3 Cycle: 331 Max:0.926642E-06 RMS:0.228559E-06 Conv:0.417243E-11 - SLEqS3 Cycle: 331 Max:0.120006E-05 RMS:0.452157E-06 Conv:0.417243E-11 - Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000072 - ITry= 3 IFail=0 DXMaxC= 5.10D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47055 -0.00055 0.00000 -0.00063 -0.00007 2.47049 - R2 7.87855 -0.00415 0.00000 0.00000 0.00000 7.87855 - R3 9.53626 -0.00251 0.00000 0.00000 0.00000 9.53626 - R4 7.73760 -0.00702 0.00000 0.00000 0.00000 7.73760 - R5 8.75553 -0.00120 0.00000 0.00000 0.00000 8.75553 - R6 5.57225 0.00603 0.00000 0.00000 -0.00000 5.57225 - R7 6.95447 0.00973 0.00000 0.00000 -0.00000 6.95447 - R8 1.83024 0.00410 0.00000 0.00000 -0.00000 1.83024 - R9 4.42532 0.00110 0.00000 0.00547 0.00056 4.42588 - R10 2.88911 -0.00164 0.00000 0.00048 0.00005 2.88916 - R11 2.06225 0.00126 0.00000 0.00000 0.00000 2.06225 - R12 2.05787 -0.00060 0.00000 0.00000 -0.00000 2.05787 - R13 2.05848 -0.00005 0.00000 0.00000 -0.00000 2.05848 - R14 4.12025 0.00132 0.00000 0.00000 -0.00000 4.12025 - R15 4.12258 -0.00063 0.00000 0.00000 0.00000 4.12258 - R16 8.67466 -0.00113 0.00000 0.00000 0.00000 8.67466 - R17 2.06074 0.00162 0.00000 0.00111 0.00012 2.06086 - R18 2.05250 0.00090 0.00000 -0.00124 -0.00013 2.05238 - R19 2.04325 0.00133 0.00000 0.00059 0.00005 2.04330 - R20 3.32586 -0.00033 0.00000 0.00000 0.00000 3.32586 - R21 3.32182 -0.00023 0.00000 0.00000 0.00000 3.32182 - R22 4.83092 -0.00134 0.00000 0.00000 -0.00000 4.83092 - R23 4.81224 -0.00298 0.00000 0.00000 -0.00000 4.81224 - R24 10.08540 0.00208 0.00000 0.00000 -0.00000 10.08540 - R25 3.32590 -0.00033 0.00000 0.00000 0.00000 3.32590 - R26 4.77120 0.00215 0.00000 0.00000 -0.00000 4.77120 - R27 5.83108 0.00007 0.00000 0.00000 -0.00000 5.83108 - R28 8.74114 0.00465 0.00000 0.00000 -0.00000 8.74114 - R29 5.82590 0.00331 0.00000 0.00000 -0.00000 5.82590 - R30 4.78429 0.00206 0.00000 0.00000 -0.00000 4.78429 - R31 9.74998 -0.00439 0.00000 0.00000 0.00000 9.74998 - R32 3.35106 0.00020 0.00000 0.00000 0.00000 3.35106 - R33 5.57799 0.00969 0.00000 0.00000 -0.00000 5.57799 - R34 7.08656 -0.00554 0.00000 0.00000 0.00000 7.08656 - A1 1.94067 -0.01060 0.00000 0.00158 0.00016 1.94083 - A2 1.10919 0.00140 0.00000 -0.00224 -0.00023 1.10896 - A3 1.94631 -0.00164 0.00000 0.00008 0.00001 1.94632 - A4 1.94299 0.00097 0.00000 0.00039 0.00004 1.94303 - A5 1.93607 0.00211 0.00000 -0.00047 -0.00005 1.93602 - A6 1.87886 -0.00071 0.00000 -0.00000 -0.00000 1.87886 - A7 1.87515 -0.00098 0.00000 -0.00000 0.00000 1.87515 - A8 1.88140 0.00016 0.00000 0.00000 0.00000 1.88140 - A9 1.94773 0.00114 0.00000 -0.00094 -0.00010 1.94763 - A10 1.95415 0.00011 0.00000 0.00039 0.00004 1.95419 - A11 2.20123 -0.00773 0.00000 -0.00068 -0.00006 2.20116 - A12 1.90442 -0.00156 0.00000 0.00009 0.00001 1.90443 - A13 1.64244 0.00336 0.00000 -0.00037 -0.00004 1.64240 - A14 1.77895 0.00530 0.00000 0.00154 0.00016 1.77911 - A15 3.14158 -0.00261 0.00000 0.00010 0.00001 3.14159 - D1 -1.69309 0.00623 0.00000 -0.00132 -0.00014 -1.69322 - D2 -0.55977 -0.00741 0.00000 0.00892 0.00237 -0.55740 - D3 1.08865 -0.00089 0.00000 0.00051 0.00005 1.08870 - D4 -1.05188 0.00022 0.00000 0.00080 0.00008 -1.05180 - D5 3.05378 -0.00062 0.00000 -0.00142 -0.00015 3.05364 - D6 -1.01012 0.00047 0.00000 0.00019 0.00002 -1.01010 - D7 3.13254 0.00158 0.00000 0.00048 0.00005 3.13259 - D8 0.95502 0.00073 0.00000 -0.00174 -0.00018 0.95484 - D9 -3.10518 -0.00180 0.00000 0.00024 0.00002 -3.10515 - D10 1.03748 -0.00069 0.00000 0.00053 0.00006 1.03753 - D11 -1.14004 -0.00154 0.00000 -0.00168 -0.00017 -1.14021 - D12 -1.17926 -0.00286 0.00000 -0.00934 -0.00241 -1.18167 - D13 0.92580 -0.00231 0.00000 -0.01128 -0.00261 0.92319 - D14 2.85493 -0.00224 0.00000 -0.01104 -0.00259 2.85234 - Item Value Threshold Converged? - Maximum Force 0.000187 0.000450 YES - RMS Force 0.000093 0.000300 YES - Maximum Displacement 0.000510 0.001800 YES - RMS Displacement 0.000097 0.001200 YES - Predicted change in Energy=-7.811526D-08 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3074 -DE/DX = -0.0005 ! - ! R2 R(1,3) 4.1691 -DE/DX = -0.0042 ! - ! R3 R(1,5) 5.0464 -DE/DX = -0.0025 ! - ! R4 R(1,6) 4.0946 -DE/DX = -0.007 ! - ! R5 R(1,7) 4.6332 -DE/DX = -0.0012 ! - ! R6 R(1,8) 2.9487 -DE/DX = 0.006 ! - ! R7 R(1,9) 3.6801 -DE/DX = 0.0097 ! - ! R8 R(1,10) 0.9685 -DE/DX = 0.0041 ! - ! R9 R(2,11) 2.3418 -DE/DX = 0.0011 ! - ! R10 R(3,4) 1.5289 -DE/DX = -0.0016 ! - ! R11 R(3,5) 1.0913 -DE/DX = 0.0013 ! - ! R12 R(3,6) 1.089 -DE/DX = -0.0006 ! - ! R13 R(3,7) 1.0893 -DE/DX = -0.0001 ! - ! R14 R(3,8) 2.1803 -DE/DX = 0.0013 ! - ! R15 R(3,9) 2.1816 -DE/DX = -0.0006 ! - ! R16 R(3,10) 4.5904 -DE/DX = -0.0011 ! - ! R17 R(4,8) 1.0905 -DE/DX = 0.0016 ! - ! R18 R(4,9) 1.0861 -DE/DX = 0.0009 ! - ! R19 R(4,11) 1.0812 -DE/DX = 0.0013 ! - ! R20 R(5,6) 1.76 -DE/DX = -0.0003 ! - ! R21 R(5,7) 1.7578 -DE/DX = -0.0002 ! - ! R22 R(5,8) 2.5564 -DE/DX = -0.0013 ! - ! R23 R(5,9) 2.5465 -DE/DX = -0.003 ! - ! R24 R(5,10) 5.337 -DE/DX = 0.0021 ! - ! R25 R(6,7) 1.76 -DE/DX = -0.0003 ! - ! R26 R(6,8) 2.5248 -DE/DX = 0.0022 ! - ! R27 R(6,9) 3.0857 -DE/DX = 0.0001 ! - ! R28 R(6,10) 4.6256 -DE/DX = 0.0047 ! - ! R29 R(7,8) 3.0829 -DE/DX = 0.0033 ! - ! R30 R(7,9) 2.5317 -DE/DX = 0.0021 ! - ! R31 R(7,10) 5.1595 -DE/DX = -0.0044 ! - ! R32 R(8,9) 1.7733 -DE/DX = 0.0002 ! - ! R33 R(8,10) 2.9517 -DE/DX = 0.0097 ! - ! R34 R(9,10) 3.75 -DE/DX = -0.0055 ! - ! A1 A(2,1,10) 111.1923 -DE/DX = -0.0106 ! - ! A2 A(1,2,11) 63.5521 -DE/DX = 0.0014 ! - ! A3 A(4,3,5) 111.5152 -DE/DX = -0.0016 ! - ! A4 A(4,3,6) 111.325 -DE/DX = 0.001 ! - ! A5 A(4,3,7) 110.9288 -DE/DX = 0.0021 ! - ! A6 A(5,3,6) 107.6509 -DE/DX = -0.0007 ! - ! A7 A(5,3,7) 107.4379 -DE/DX = -0.001 ! - ! A8 A(6,3,7) 107.7964 -DE/DX = 0.0002 ! - ! A9 A(3,4,8) 111.5968 -DE/DX = 0.0011 ! - ! A10 A(3,4,9) 111.9643 -DE/DX = 0.0001 ! - ! A11 A(3,4,11) 126.1211 -DE/DX = -0.0077 ! - ! A12 A(8,4,9) 109.1153 -DE/DX = -0.0016 ! - ! A13 A(8,4,11) 94.1048 -DE/DX = 0.0034 ! - ! A14 A(9,4,11) 101.9264 -DE/DX = 0.0053 ! - ! A15 A(2,11,4) 179.9992 -DE/DX = -0.0026 ! - ! D1 D(10,1,2,11) -97.0067 -DE/DX = 0.0062 ! - ! D2 D(1,2,11,4) -32.0727 -DE/DX = -0.0074 ! - ! D3 D(5,3,4,8) 62.375 -DE/DX = -0.0009 ! - ! D4 D(5,3,4,9) -60.2686 -DE/DX = 0.0002 ! - ! D5 D(5,3,4,11) 174.969 -DE/DX = -0.0006 ! - ! D6 D(6,3,4,8) -57.8754 -DE/DX = 0.0005 ! - ! D7 D(6,3,4,9) 179.481 -DE/DX = 0.0016 ! - ! D8 D(6,3,4,11) 54.7186 -DE/DX = 0.0007 ! - ! D9 D(7,3,4,8) -177.9134 -DE/DX = -0.0018 ! - ! D10 D(7,3,4,9) 59.443 -DE/DX = -0.0007 ! - ! D11 D(7,3,4,11) -65.3194 -DE/DX = -0.0015 ! - ! D12 D(3,4,11,2) -67.5665 -DE/DX = -0.0029 ! - ! D13 D(8,4,11,2) 53.0446 -DE/DX = -0.0023 ! - ! D14 D(9,4,11,2) 163.5756 -DE/DX = -0.0022 ! - -------------------------------------------------------------------------------- - Largest change from initial coordinates is atom 9 0.707 Angstoms. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 12:19:02 2019, MaxMem= 671088640 cpu: 4.2 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.882773 0.466812 -0.008863 - 2 8 0 2.112728 -0.574163 0.747895 - 3 6 0 -2.273983 0.285960 0.256604 - 4 6 0 -1.061591 -0.264186 -0.494953 - 5 1 0 -3.147825 0.359768 -0.392917 - 6 1 0 -2.074876 1.279146 0.656373 - 7 1 0 -2.541170 -0.361359 1.090968 - 8 1 0 -0.762060 0.394735 -1.310606 - 9 1 0 -1.245867 -1.258781 -0.890576 - 10 1 0 2.162582 0.304661 -0.921799 - 11 1 0 -0.058909 -0.362110 -0.102371 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.307360 0.000000 - 3 C 4.169149 4.497156 0.000000 - 4 C 3.072445 3.423018 1.528854 0.000000 - 5 H 5.046373 5.463249 1.091295 2.179932 0.000000 - 6 H 4.094559 4.580301 1.088980 2.175816 1.759968 - 7 H 4.633225 4.671375 1.089300 2.171116 1.757831 - 8 H 2.948707 3.666141 2.180341 1.090498 2.556414 - 9 H 3.680146 3.799137 2.181575 1.086138 2.546530 - 10 H 0.968523 1.887510 4.590435 3.301677 5.336963 - 11 H 2.113288 2.341778 2.335682 1.081240 3.185424 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759989 0.000000 - 8 H 2.524812 3.082932 0.000000 - 9 H 3.085674 2.531738 1.773305 0.000000 - 10 H 4.625613 5.159466 2.951748 3.750046 0.000000 - 11 H 2.708051 2.754211 1.589675 1.683495 2.459892 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 2.53D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.723524 -0.442224 -0.409749 - 2 8 0 2.061225 0.668933 0.190650 - 3 6 0 -2.386858 0.249845 -0.322516 - 4 6 0 -1.210467 -0.292124 0.489745 - 5 1 0 -3.310551 -0.284815 -0.094803 - 6 1 0 -2.206133 0.155970 -1.392284 - 7 1 0 -2.557409 1.303468 -0.104878 - 8 1 0 -1.006832 -1.336987 0.253144 - 9 1 0 -1.376034 -0.195262 1.558810 - 10 1 0 1.939943 -1.213829 0.134149 - 11 1 0 -0.177027 0.011453 0.395279 - --------------------------------------------------------------------- - Rotational constants (GHZ): 17.3347082 2.0936613 2.0463811 - Leave Link 202 at Thu May 23 12:19:02 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -19.75508 -19.71949 -10.52274 -10.51499 -1.35086 - Alpha occ. eigenvalues -- -1.00232 -0.84522 -0.70919 -0.66531 -0.60870 - Alpha occ. eigenvalues -- -0.57852 -0.50243 -0.48569 -0.44021 -0.40587 - Alpha occ. eigenvalues -- -0.39257 -0.39141 -0.38038 - Alpha virt. eigenvalues -- 0.04085 0.08421 0.12601 0.13974 0.15133 - Alpha virt. eigenvalues -- 0.16545 0.17290 0.20592 0.24928 0.28934 - Alpha virt. eigenvalues -- 0.30318 0.31477 0.32158 0.34333 0.41962 - Alpha virt. eigenvalues -- 0.47223 0.48035 0.49537 0.49964 0.52025 - Alpha virt. eigenvalues -- 0.53487 0.53896 0.56189 0.57120 0.58275 - Alpha virt. eigenvalues -- 0.60201 0.63401 0.65746 0.67849 0.69422 - Alpha virt. eigenvalues -- 0.72260 0.74978 0.80110 0.81774 0.83669 - Alpha virt. eigenvalues -- 0.85776 0.91357 0.94913 1.00255 1.01319 - Alpha virt. eigenvalues -- 1.02787 1.06499 1.07674 1.10437 1.11562 - Alpha virt. eigenvalues -- 1.13498 1.16663 1.18917 1.20817 1.21901 - Alpha virt. eigenvalues -- 1.25217 1.28930 1.30983 1.33285 1.34772 - Alpha virt. eigenvalues -- 1.37865 1.41831 1.42925 1.43904 1.49308 - Alpha virt. eigenvalues -- 1.53062 1.53946 1.56648 1.59348 1.62823 - Alpha virt. eigenvalues -- 1.66331 1.80569 1.85703 1.93904 2.00831 - Alpha virt. eigenvalues -- 2.15353 2.19104 2.21099 2.24161 2.25443 - Alpha virt. eigenvalues -- 2.29154 2.33831 2.35356 2.38504 2.40705 - Alpha virt. eigenvalues -- 2.56501 2.59020 2.60857 2.62602 2.77004 - Alpha virt. eigenvalues -- 2.80634 2.81445 2.82495 2.88081 2.89811 - Alpha virt. eigenvalues -- 2.91687 2.95701 2.97287 2.99902 3.05767 - Alpha virt. eigenvalues -- 3.07573 3.07641 3.10074 3.13454 3.14447 - Alpha virt. eigenvalues -- 3.19427 3.22181 3.23112 3.31859 3.33852 - Alpha virt. eigenvalues -- 3.38506 3.38910 3.41304 3.43529 3.44813 - Alpha virt. eigenvalues -- 3.49033 3.52108 3.52398 3.53897 3.55111 - Alpha virt. eigenvalues -- 3.55818 3.61273 3.64981 3.66044 3.67587 - Alpha virt. eigenvalues -- 3.72010 3.72635 3.74385 3.75999 3.77127 - Alpha virt. eigenvalues -- 3.78604 3.82428 3.87397 3.90859 3.96703 - Alpha virt. eigenvalues -- 3.97863 4.01958 4.02275 4.04446 4.07330 - Alpha virt. eigenvalues -- 4.07653 4.08906 4.10883 4.15171 4.18815 - Alpha virt. eigenvalues -- 4.26760 4.27379 4.31563 4.34519 4.36535 - Alpha virt. eigenvalues -- 4.37829 4.47593 4.63341 4.67691 4.71976 - Alpha virt. eigenvalues -- 4.75401 4.77497 4.78469 4.79332 4.80777 - Alpha virt. eigenvalues -- 4.84272 4.87544 4.89351 4.92364 4.96523 - Alpha virt. eigenvalues -- 5.00887 5.04250 5.11837 5.18554 5.19569 - Alpha virt. eigenvalues -- 5.19786 5.28942 5.30163 5.30890 5.31262 - Alpha virt. eigenvalues -- 5.33724 5.38061 5.40818 5.43109 5.54706 - Alpha virt. eigenvalues -- 5.60767 5.79511 5.80657 5.83376 5.93319 - Alpha virt. eigenvalues -- 5.96790 6.15466 6.15970 6.22945 6.32231 - Alpha virt. eigenvalues -- 6.35148 6.36869 6.37370 6.52093 6.57610 - Alpha virt. eigenvalues -- 6.61802 6.74139 6.99570 7.03405 7.23327 - Alpha virt. eigenvalues -- 7.57989 9.13548 11.69260 13.07627 13.24778 - Beta occ. eigenvalues -- -19.74774 -19.70445 -10.52274 -10.51501 -1.31776 - Beta occ. eigenvalues -- -0.95444 -0.84519 -0.70868 -0.64468 -0.55621 - Beta occ. eigenvalues -- -0.51861 -0.49996 -0.48066 -0.43761 -0.40388 - Beta occ. eigenvalues -- -0.37973 -0.36386 - Beta virt. eigenvalues -- -0.07028 0.04398 0.08432 0.12627 0.14014 - Beta virt. eigenvalues -- 0.15145 0.16548 0.18120 0.21679 0.24929 - Beta virt. eigenvalues -- 0.28981 0.30322 0.31480 0.32271 0.34437 - Beta virt. eigenvalues -- 0.42221 0.47255 0.48043 0.49583 0.50145 - Beta virt. eigenvalues -- 0.52134 0.53491 0.53925 0.56317 0.57215 - Beta virt. eigenvalues -- 0.58398 0.60394 0.63779 0.67081 0.68281 - Beta virt. eigenvalues -- 0.70337 0.72606 0.75466 0.80353 0.81825 - Beta virt. eigenvalues -- 0.84064 0.86063 0.91446 0.95144 1.00282 - Beta virt. eigenvalues -- 1.01346 1.03287 1.06583 1.07671 1.10453 - Beta virt. eigenvalues -- 1.11605 1.13581 1.16917 1.19058 1.21130 - Beta virt. eigenvalues -- 1.22197 1.25502 1.29738 1.31493 1.33408 - Beta virt. eigenvalues -- 1.36003 1.38060 1.42001 1.42960 1.44791 - Beta virt. eigenvalues -- 1.50571 1.53355 1.54417 1.57298 1.59859 - Beta virt. eigenvalues -- 1.63129 1.67389 1.81288 1.86648 1.94380 - Beta virt. eigenvalues -- 2.01857 2.16464 2.19414 2.21252 2.24504 - Beta virt. eigenvalues -- 2.25976 2.29152 2.33870 2.35349 2.38506 - Beta virt. eigenvalues -- 2.40727 2.56511 2.59118 2.60865 2.62823 - Beta virt. eigenvalues -- 2.77006 2.80624 2.81448 2.82489 2.88087 - Beta virt. eigenvalues -- 2.89829 2.91668 2.95719 2.97291 2.99910 - Beta virt. eigenvalues -- 3.05782 3.07568 3.07663 3.10078 3.13515 - Beta virt. eigenvalues -- 3.14467 3.20127 3.22413 3.23113 3.31859 - Beta virt. eigenvalues -- 3.33931 3.38633 3.39557 3.41317 3.43608 - Beta virt. eigenvalues -- 3.45207 3.49063 3.52165 3.52791 3.54160 - Beta virt. eigenvalues -- 3.55154 3.55970 3.61399 3.65331 3.67593 - Beta virt. eigenvalues -- 3.68890 3.72451 3.72850 3.74541 3.76505 - Beta virt. eigenvalues -- 3.78586 3.82301 3.83953 3.87404 3.90917 - Beta virt. eigenvalues -- 3.96736 3.97978 4.02120 4.02540 4.04485 - Beta virt. eigenvalues -- 4.07705 4.08158 4.09960 4.10913 4.15216 - Beta virt. eigenvalues -- 4.18815 4.26766 4.27371 4.31681 4.34571 - Beta virt. eigenvalues -- 4.36620 4.37924 4.47672 4.63486 4.68154 - Beta virt. eigenvalues -- 4.72759 4.75695 4.77660 4.78722 4.80122 - Beta virt. eigenvalues -- 4.80780 4.84366 4.87996 4.90300 4.93292 - Beta virt. eigenvalues -- 4.96569 5.01033 5.05534 5.14865 5.19536 - Beta virt. eigenvalues -- 5.19981 5.20302 5.28955 5.30292 5.31065 - Beta virt. eigenvalues -- 5.31865 5.33726 5.38055 5.40824 5.43135 - Beta virt. eigenvalues -- 5.54669 5.62164 5.79535 5.80658 5.83362 - Beta virt. eigenvalues -- 5.94027 5.97212 6.19996 6.23948 6.32662 - Beta virt. eigenvalues -- 6.34844 6.37505 6.38579 6.41761 6.52646 - Beta virt. eigenvalues -- 6.59555 6.62877 6.74715 7.00216 7.06588 - Beta virt. eigenvalues -- 7.23343 7.59059 9.15227 11.69904 13.07600 - Beta virt. eigenvalues -- 13.24773 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 7.752365 0.085347 0.000834 -0.004951 -0.000031 0.000447 - 2 O 0.085347 8.081230 0.000244 -0.005904 -0.000000 -0.000073 - 3 C 0.000834 0.000244 4.861746 0.311207 0.408970 0.403191 - 4 C -0.004951 -0.005904 0.311207 4.997401 -0.035446 -0.038236 - 5 H -0.000031 -0.000000 0.408970 -0.035446 0.605824 -0.038567 - 6 H 0.000447 -0.000073 0.403191 -0.038236 -0.038567 0.603022 - 7 H -0.000050 0.000034 0.406020 -0.040082 -0.038920 -0.033785 - 8 H 0.001979 0.000295 -0.036526 0.387793 -0.007675 -0.004398 - 9 H 0.000614 -0.000017 -0.036242 0.393973 -0.006003 0.007330 - 10 H 0.297062 -0.037507 -0.000011 -0.001684 0.000001 -0.000033 - 11 H -0.011697 0.007784 -0.021824 0.390679 0.005517 -0.003665 - 7 8 9 10 11 - 1 O -0.000050 0.001979 0.000614 0.297062 -0.011697 - 2 O 0.000034 0.000295 -0.000017 -0.037507 0.007784 - 3 C 0.406020 -0.036526 -0.036242 -0.000011 -0.021824 - 4 C -0.040082 0.387793 0.393973 -0.001684 0.390679 - 5 H -0.038920 -0.007675 -0.006003 0.000001 0.005517 - 6 H -0.033785 -0.004398 0.007330 -0.000033 -0.003665 - 7 H 0.601787 0.007870 -0.004746 0.000008 -0.003952 - 8 H 0.007870 0.667590 -0.034306 0.000789 -0.063946 - 9 H -0.004746 -0.034306 0.616794 -0.000282 -0.039994 - 10 H 0.000008 0.000789 -0.000282 0.465318 0.001371 - 11 H -0.003952 -0.063946 -0.039994 0.001371 0.609306 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 O 0.390906 -0.137448 -0.000051 0.006043 0.000002 0.000087 - 2 O -0.137448 0.891385 -0.000223 -0.000814 0.000001 -0.000040 - 3 C -0.000051 -0.000223 -0.000945 0.002023 0.000081 0.000134 - 4 C 0.006043 -0.000814 0.002023 -0.003552 -0.000252 -0.000000 - 5 H 0.000002 0.000001 0.000081 -0.000252 0.000258 0.000043 - 6 H 0.000087 -0.000040 0.000134 -0.000000 0.000043 0.000198 - 7 H -0.000030 0.000037 -0.000391 0.000106 -0.000051 -0.000162 - 8 H -0.000277 -0.000080 -0.000451 -0.000589 -0.000072 -0.000074 - 9 H 0.000293 -0.000217 0.000479 0.000571 0.000056 0.000039 - 10 H 0.005430 -0.000849 0.000020 0.000252 -0.000000 0.000002 - 11 H -0.008969 0.003798 -0.000508 0.001474 -0.000021 -0.000191 - 7 8 9 10 11 - 1 O -0.000030 -0.000277 0.000293 0.005430 -0.008969 - 2 O 0.000037 -0.000080 -0.000217 -0.000849 0.003798 - 3 C -0.000391 -0.000451 0.000479 0.000020 -0.000508 - 4 C 0.000106 -0.000589 0.000571 0.000252 0.001474 - 5 H -0.000051 -0.000072 0.000056 -0.000000 -0.000021 - 6 H -0.000162 -0.000074 0.000039 0.000002 -0.000191 - 7 H 0.000467 0.000034 -0.000131 -0.000000 0.000281 - 8 H 0.000034 0.001543 -0.000514 -0.000050 0.001689 - 9 H -0.000131 -0.000514 0.001149 0.000017 -0.000778 - 10 H -0.000000 -0.000050 0.000017 -0.014517 -0.000346 - 11 H 0.000281 0.001689 -0.000778 -0.000346 -0.005714 - Mulliken charges and spin densities: - 1 2 - 1 O -0.121920 0.255986 - 2 O -0.131434 0.755550 - 3 C -0.297611 0.000168 - 4 C -0.354751 0.005259 - 5 H 0.106330 0.000044 - 6 H 0.104767 0.000035 - 7 H 0.105816 0.000159 - 8 H 0.080535 0.001159 - 9 H 0.102880 0.000964 - 10 H 0.274968 -0.010040 - 11 H 0.130420 -0.009284 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 O 0.153048 0.245946 - 2 O -0.131434 0.755550 - 3 C 0.019302 0.000406 - 4 C -0.040916 -0.001902 - Electronic spatial extent (au): = 589.9140 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.4147 Y= -2.0825 Z= 0.5164 Tot= 2.1853 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -25.2987 YY= -24.3922 ZZ= -26.8630 - XY= -4.7648 XZ= 0.9156 YZ= -0.4658 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.2192 YY= 1.1258 ZZ= -1.3450 - XY= -4.7648 XZ= 0.9156 YZ= -0.4658 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 20.8564 YYY= -3.7441 ZZZ= -1.0567 XYY= 10.9347 - XXY= -9.0542 XXZ= 0.9357 XZZ= 5.2619 YZZ= 0.2445 - YYZ= 0.2760 XYZ= -2.0811 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -598.7732 YYYY= -65.1605 ZZZZ= -62.2370 XXXY= -15.1668 - XXXZ= -2.8971 YYYX= -10.1803 YYYZ= 2.3118 ZZZX= -0.8168 - ZZZY= 1.4903 XXYY= -104.5617 XXZZ= -115.8667 YYZZ= -23.6146 - XXYZ= -1.8374 YYXZ= 1.3943 ZZXY= -0.2903 - N-N= 1.187094114757D+02 E-N=-7.783740120931D+02 KE= 2.295179100890D+02 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 O(17) 0.04100 -24.85621 -8.86931 -8.29114 - 2 O(17) 0.16386 -99.32979 -35.44334 -33.13285 - 3 C(13) 0.00001 0.00912 0.00326 0.00304 - 4 C(13) -0.00164 -1.84054 -0.65675 -0.61394 - 5 H(1) -0.00003 -0.14550 -0.05192 -0.04854 - 6 H(1) 0.00000 0.00584 0.00208 0.00195 - 7 H(1) 0.00002 0.08725 0.03113 0.02911 - 8 H(1) 0.00038 1.70253 0.60750 0.56790 - 9 H(1) 0.00015 0.66510 0.23732 0.22185 - 10 H(1) -0.00669 -29.91423 -10.67414 -9.97831 - 11 H(1) 0.00018 0.80306 0.28655 0.26787 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 1.066560 -0.727281 -0.339279 - 2 Atom 2.317276 -1.611177 -0.706099 - 3 Atom 0.003349 -0.001629 -0.001719 - 4 Atom 0.005056 -0.001830 -0.003225 - 5 Atom 0.001917 -0.000929 -0.000988 - 6 Atom 0.002781 -0.001620 -0.001161 - 7 Atom 0.002715 -0.001252 -0.001463 - 8 Atom 0.005089 -0.001299 -0.003790 - 9 Atom 0.003880 -0.002479 -0.001401 - 10 Atom -0.024388 0.041557 -0.017170 - 11 Atom 0.019909 -0.008885 -0.011024 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom -0.114508 -0.870071 -0.004890 - 2 Atom -0.179062 -1.866572 0.074023 - 3 Atom 0.000035 0.000423 0.000024 - 4 Atom 0.000506 -0.001270 0.001111 - 5 Atom 0.000310 0.000075 0.000039 - 6 Atom 0.000074 0.001559 0.000072 - 7 Atom -0.000857 0.000199 0.000005 - 8 Atom 0.004323 -0.001158 -0.000259 - 9 Atom 0.001179 -0.003076 -0.000431 - 10 Atom -0.017905 0.000933 -0.044839 - 11 Atom 0.004428 -0.005898 0.001690 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.7983 57.767 20.613 19.269 0.3603 0.6282 0.6896 - 1 O(17) Bbb -0.6885 49.817 17.776 16.617 -0.2383 0.7767 -0.5830 - Bcc 1.4868 -107.584 -38.389 -35.886 0.9019 -0.0457 -0.4296 - - Baa -1.6229 117.432 41.903 39.171 0.1889 0.9320 0.3093 - 2 O(17) Bbb -1.5924 115.223 41.115 38.434 0.3884 -0.3602 0.8482 - Bcc 3.2153 -232.655 -83.017 -77.605 0.9019 -0.0401 -0.4301 - - Baa -0.0018 -0.236 -0.084 -0.079 -0.0805 -0.1612 0.9836 - 3 C(13) Bbb -0.0016 -0.218 -0.078 -0.073 -0.0205 0.9869 0.1600 - Bcc 0.0034 0.454 0.162 0.151 0.9965 0.0073 0.0827 - - Baa -0.0040 -0.542 -0.194 -0.181 0.1476 -0.4706 0.8699 - 4 C(13) Bbb -0.0012 -0.164 -0.058 -0.055 0.0246 0.8810 0.4725 - Bcc 0.0053 0.706 0.252 0.236 0.9887 0.0483 -0.1416 - - Baa -0.0010 -0.539 -0.192 -0.180 0.0355 -0.5374 0.8426 - 5 H(1) Bbb -0.0009 -0.503 -0.179 -0.168 -0.1048 0.8365 0.5379 - Bcc 0.0020 1.042 0.372 0.347 0.9939 0.1074 0.0267 - - Baa -0.0017 -0.919 -0.328 -0.307 -0.2945 -0.3967 0.8694 - 6 H(1) Bbb -0.0016 -0.855 -0.305 -0.285 -0.1468 0.9178 0.3690 - Bcc 0.0033 1.774 0.633 0.592 0.9443 0.0190 0.3285 - - Baa -0.0015 -0.801 -0.286 -0.267 -0.1453 -0.5186 0.8426 - 7 H(1) Bbb -0.0014 -0.747 -0.267 -0.249 0.1471 0.8308 0.5368 - Bcc 0.0029 1.548 0.552 0.516 0.9784 -0.2019 0.0445 - - Baa -0.0041 -2.163 -0.772 -0.721 0.2830 -0.3605 0.8888 - 8 H(1) Bbb -0.0033 -1.779 -0.635 -0.593 -0.3591 0.8194 0.4468 - Bcc 0.0074 3.942 1.407 1.315 0.8894 0.4456 -0.1025 - - Baa -0.0029 -1.529 -0.546 -0.510 0.4339 -0.4577 0.7760 - 9 H(1) Bbb -0.0026 -1.400 -0.499 -0.467 0.0676 0.8755 0.4785 - Bcc 0.0055 2.929 1.045 0.977 0.8984 0.1551 -0.4108 - - Baa -0.0447 -23.851 -8.511 -7.956 0.3934 0.4870 0.7798 - 10 H(1) Bbb -0.0239 -12.765 -4.555 -4.258 0.9030 -0.0456 -0.4271 - Bcc 0.0686 36.617 13.066 12.214 -0.1725 0.8722 -0.4577 - - Baa -0.0136 -7.234 -2.581 -2.413 0.2142 -0.5054 0.8359 - 11 H(1) Bbb -0.0080 -4.258 -1.519 -1.420 -0.0250 0.8526 0.5219 - Bcc 0.0215 11.491 4.100 3.833 0.9765 0.1327 -0.1700 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu May 23 12:19:02 2019, MaxMem= 671088640 cpu: 6.7 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l9999.exe) - 1\1\GINC-C0327\FTS\UM062X\CC-pVTZ\C2H7O2(2)\HARMS.N\23-May-2019\0\\#p - m062x/cc-pVTZ Opt=(ts,calcfc,noeigentest,ModRedun,maxcycles=900) scf=( - maxcycle=900)\\Gaussian input prepared by ASE\\0,2\O,1.8827734024,0.46 - 68118736,-0.0088632603\O,2.1127275232,-0.5741627378,0.7478953696\C,-2. - 2739832378,0.2859599896,0.256603561\C,-1.0615906074,-0.2641861235,-0.4 - 949528599\H,-3.1478253211,0.3597675018,-0.3929167359\H,-2.0748762088,1 - .2791460449,0.6563734727\H,-2.5411698293,-0.3613591347,1.0909683725\H, - -0.7620601313,0.3947352757,-1.3106055094\H,-1.2458665087,-1.2587813618 - ,-0.8905762015\H,2.1625818511,0.3046607189,-0.921798651\H,-0.058908932 - 4,-0.3621100467,-0.102370558\\Version=EM64L-G16RevA.03\State=2-A\HF=-2 - 30.6964898\S2=0.754277\S2-1=0.\S2A=0.750011\RMSD=3.676e-09\RMSF=9.344e - -03\Dipole=0.2344696,0.1673593,-0.8100697\Quadrupole=0.7916024,-1.0095 - 698,0.2179674,0.9029738,-3.5016227,-0.2698703\PG=C01 [X(C2H7O2)]\\@ - - - THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE - SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER - AND LITERATURE OF THE ANCIENTS. - -- NICOLAS LEFEVRE - "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 - Job cpu time: 0 days 4 hours 59 minutes 7.6 seconds. - Elapsed time: 0 days 0 hours 19 minutes 11.9 seconds. - File lengths (MBytes): RWF= 1328 Int= 0 D2E= 0 Chk= 32 Scr= 32 - Normal termination of Gaussian 16 at Thu May 23 12:19:02 2019. diff --git a/test/bin/log-files/CC+[O]O_[CH2]C+OO_reverse_shell_0.log b/test/bin/log-files/CC+[O]O_[CH2]C+OO_reverse_shell_0.log deleted file mode 100644 index de7716af..00000000 --- a/test/bin/log-files/CC+[O]O_[CH2]C+OO_reverse_shell_0.log +++ /dev/null @@ -1,6964 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /shared/centos7/gaussian/g16/l1.exe "/scratch/harms.n/gauss_scrdir/Gau-23655.inp" -scrdir="/scratch/harms.n/gauss_scrdir/" - Entering Link 1 = /shared/centos7/gaussian/g16/l1.exe PID= 23656. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, - Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision A.03, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. - - ****************************************** - Gaussian 16: EM64L-G16RevA.03 25-Dec-2016 - 23-May-2019 - ****************************************** - %nprocshared=20 - Will use up to 20 processors via shared memory. - %mem=5GB - ---------------------------------------------------------------------- - #p m062x/cc-pVTZ Opt=(ModRedun,Loose,maxcycles=900) Int(Grid=SG1) scf= - (maxcycle=900) - ---------------------------------------------------------------------- - 1/6=900,7=-1,18=120,19=15,26=2,38=1/1,3; - 2/9=110,12=2,17=6,18=5,40=1/2; - 3/5=16,6=1,11=2,25=1,30=1,71=1,74=-55,75=1/1,2,3; - 4//1; - 5/5=2,7=900,38=5/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/6=900,7=-1,18=20,19=15,26=2/3(2); - 2/9=110/2; - 99//99; - 2/9=110/2; - 3/5=16,6=1,11=2,25=1,30=1,71=1,74=-55,75=1/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=900,38=5/2; - 7//1,2,3,16; - 1/6=900,7=-1,18=20,19=15,26=2/3(-5); - 2/9=110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Thu May 23 11:41:29 2019, MaxMem= 671088640 cpu: 16.2 elap: 0.9 - (Enter /shared/centos7/gaussian/g16/l101.exe) - ------------------------------ - Gaussian input prepared by ASE - ------------------------------ - Symbolic Z-matrix: - Charge = 0 Multiplicity = 2 - O 2.6776 -0.5348 -0.2421 - O 1.9472 0.4255 -0.7685 - C -1.575 -0.4452 0.1084 - C -0.373 0.4706 -0.0293 - H -2.422 0.1081 0.5661 - H -1.3116 -1.3107 0.7513 - H -1.877 -0.8158 -0.8933 - H -0.0591 0.8388 0.9702 - H -0.626 1.335 -0.6787 - H 2.9555 -0.1814 0.6405 - H 0.6633 0.1098 -0.4245 - - Add virtual bond connecting atoms H11 and O2 Dist= 2.58D+00. - The following ModRedundant input section has been read: - B 2 11 F - B 4 11 F - A 2 11 4 F - - ITRead= 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 11 NQM= 11 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 16 12 12 1 1 1 1 1 1 - AtmWgt= 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 0 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 11 - IAtWgt= 1 - AtmWgt= 1.0078250 - NucSpn= 1 - AtZEff= -0.0000000 - NQMom= 0.0000000 - NMagM= 2.7928460 - AtZNuc= 1.0000000 - Leave Link 101 at Thu May 23 11:41:29 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3163 estimate D2E/DX2 ! - ! R2 R(1,10) 0.9905 estimate D2E/DX2 ! - ! R3 R(2,11) 1.3662 Frozen ! - ! R4 R(3,4) 1.5174 estimate D2E/DX2 ! - ! R5 R(3,5) 1.1104 estimate D2E/DX2 ! - ! R6 R(3,6) 1.1099 estimate D2E/DX2 ! - ! R7 R(3,7) 1.1099 estimate D2E/DX2 ! - ! R8 R(4,8) 1.1105 estimate D2E/DX2 ! - ! R9 R(4,9) 1.1104 estimate D2E/DX2 ! - ! R10 R(4,11) 1.1663 Frozen ! - ! A1 A(2,1,10) 104.5795 estimate D2E/DX2 ! - ! A2 A(1,2,11) 104.6068 estimate D2E/DX2 ! - ! A3 A(4,3,5) 109.9321 estimate D2E/DX2 ! - ! A4 A(4,3,6) 109.5862 estimate D2E/DX2 ! - ! A5 A(4,3,7) 109.5819 estimate D2E/DX2 ! - ! A6 A(5,3,6) 109.3195 estimate D2E/DX2 ! - ! A7 A(5,3,7) 109.3187 estimate D2E/DX2 ! - ! A8 A(6,3,7) 109.085 estimate D2E/DX2 ! - ! A9 A(3,4,8) 110.0208 estimate D2E/DX2 ! - ! A10 A(3,4,9) 110.0246 estimate D2E/DX2 ! - ! A11 A(3,4,11) 123.2227 estimate D2E/DX2 ! - ! A12 A(8,4,9) 109.4326 estimate D2E/DX2 ! - ! A13 A(8,4,11) 98.9978 estimate D2E/DX2 ! - ! A14 A(9,4,11) 104.1879 estimate D2E/DX2 ! - ! A15 A(2,11,4) 148.0881 Frozen ! - ! D1 D(10,1,2,11) -93.5671 estimate D2E/DX2 ! - ! D2 D(1,2,11,4) 136.1876 estimate D2E/DX2 ! - ! D3 D(5,3,4,8) 60.3237 estimate D2E/DX2 ! - ! D4 D(5,3,4,9) -60.3189 estimate D2E/DX2 ! - ! D5 D(5,3,4,11) 176.2766 estimate D2E/DX2 ! - ! D6 D(6,3,4,8) -59.8455 estimate D2E/DX2 ! - ! D7 D(6,3,4,9) 179.5118 estimate D2E/DX2 ! - ! D8 D(6,3,4,11) 56.1073 estimate D2E/DX2 ! - ! D9 D(7,3,4,8) -179.5106 estimate D2E/DX2 ! - ! D10 D(7,3,4,9) 59.8468 estimate D2E/DX2 ! - ! D11 D(7,3,4,11) -63.5577 estimate D2E/DX2 ! - ! D12 D(3,4,11,2) 177.2062 estimate D2E/DX2 ! - ! D13 D(8,4,11,2) -61.5914 estimate D2E/DX2 ! - ! D14 D(9,4,11,2) 51.2059 estimate D2E/DX2 ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-05 GrdErr=1.00D-04 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 100 maximum allowed number of steps= 100. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:41:29 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.677600 -0.534800 -0.242100 - 2 8 0 1.947200 0.425500 -0.768500 - 3 6 0 -1.575000 -0.445200 0.108400 - 4 6 0 -0.373000 0.470600 -0.029300 - 5 1 0 -2.422000 0.108100 0.566100 - 6 1 0 -1.311600 -1.310700 0.751300 - 7 1 0 -1.877000 -0.815800 -0.893300 - 8 1 0 -0.059100 0.838800 0.970200 - 9 1 0 -0.626000 1.335000 -0.678700 - 10 1 0 2.955500 -0.181400 0.640500 - 11 1 0 0.663300 0.109800 -0.424500 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.316342 0.000000 - 3 C 4.267960 3.732689 0.000000 - 4 C 3.219049 2.435524 1.517384 0.000000 - 5 H 5.203117 4.579499 1.110423 2.164326 0.000000 - 6 H 4.183609 3.992989 1.109860 2.159476 1.811155 - 7 H 4.609491 4.022550 1.109933 2.159476 1.811205 - 8 H 3.293323 2.686845 2.165481 1.110452 2.506096 - 9 H 3.821066 2.730680 2.165465 1.110368 2.506078 - 10 H 0.990506 1.835832 4.569262 3.457260 5.385801 - 11 H 2.122777 1.366163 2.366853 1.166309 3.240427 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.808124 0.000000 - 8 H 2.497403 3.084655 0.000000 - 9 H 3.084587 2.497398 1.812860 0.000000 - 10 H 4.415398 5.109605 3.199582 4.106933 0.000000 - 11 H 2.701954 2.744018 1.731615 1.796671 2.544249 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.018786 -0.564060 -0.021863 - 2 8 0 1.363562 0.560035 -0.221478 - 3 6 0 -2.244389 -0.392319 -0.128299 - 4 6 0 -1.028342 0.444646 0.222665 - 5 1 0 -3.136501 -0.008077 0.409784 - 6 1 0 -2.066129 -1.448191 0.163501 - 7 1 0 -2.426233 -0.343845 -1.222161 - 8 1 0 -0.834436 0.394160 1.314890 - 9 1 0 -1.195503 1.501401 -0.074394 - 10 1 0 2.190914 -0.582520 0.953398 - 11 1 0 0.045486 0.205308 -0.164489 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.9835565 2.5232570 2.3645095 - Leave Link 202 at Thu May 23 11:41:29 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 123.9832707719 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:41:29 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.12D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:41:29 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:41:30 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.619605431916 - JPrj=0 DoOrth=F DoCkMO=F. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Leave Link 401 at Thu May 23 11:41:30 2019, MaxMem= 671088640 cpu: 8.3 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.503874115819 - DIIS: error= 3.25D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.503874115819 IErMin= 1 ErrMin= 3.25D-02 - ErrMax= 3.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-01 BMatP= 7.63D-01 - IDIUse=3 WtCom= 6.75D-01 WtEn= 3.25D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.420 Goal= None Shift= 0.000 - Gap= 0.303 Goal= None Shift= 0.000 - GapD= 0.303 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=2.37D-03 MaxDP=8.17D-02 OVMax= 2.73D-01 - - Cycle 2 Pass 1 IDiag 1: - E= -230.586514861053 Delta-E= -0.082640745233 Rises=F Damp=T - DIIS: error= 6.34D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.586514861053 IErMin= 2 ErrMin= 6.34D-03 - ErrMax= 6.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-02 BMatP= 7.63D-01 - IDIUse=3 WtCom= 9.37D-01 WtEn= 6.34D-02 - Coeff-Com: -0.741D-01 0.107D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.694D-01 0.107D+01 - Gap= 0.384 Goal= None Shift= 0.000 - Gap= 0.339 Goal= None Shift= 0.000 - RMSDP=4.95D-04 MaxDP=1.52D-02 DE=-8.26D-02 OVMax= 1.38D-01 - - Cycle 3 Pass 1 IDiag 1: - E= -230.669412279921 Delta-E= -0.082897418869 Rises=F Damp=F - DIIS: error= 4.24D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.669412279921 IErMin= 3 ErrMin= 4.24D-03 - ErrMax= 4.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 6.25D-02 - IDIUse=3 WtCom= 9.58D-01 WtEn= 4.24D-02 - Coeff-Com: -0.794D-01 0.374D+00 0.705D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.761D-01 0.358D+00 0.718D+00 - Gap= 0.367 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=2.35D-04 MaxDP=1.03D-02 DE=-8.29D-02 OVMax= 3.38D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -230.672870090542 Delta-E= -0.003457810620 Rises=F Damp=F - DIIS: error= 2.08D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.672870090542 IErMin= 4 ErrMin= 2.08D-03 - ErrMax= 2.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-03 BMatP= 1.97D-02 - IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02 - Coeff-Com: -0.302D-01 0.719D-01 0.378D+00 0.580D+00 - Coeff-En: 0.000D+00 0.000D+00 0.591D-01 0.941D+00 - Coeff: -0.296D-01 0.704D-01 0.371D+00 0.588D+00 - Gap= 0.367 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=9.30D-05 MaxDP=3.52D-03 DE=-3.46D-03 OVMax= 8.61D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.673863851334 Delta-E= -0.000993760792 Rises=F Damp=F - DIIS: error= 9.23D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.673863851334 IErMin= 5 ErrMin= 9.23D-04 - ErrMax= 9.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-04 BMatP= 5.93D-03 - IDIUse=3 WtCom= 9.91D-01 WtEn= 9.23D-03 - Coeff-Com: -0.347D-02-0.344D-02 0.880D-01 0.209D+00 0.710D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.343D-02-0.341D-02 0.871D-01 0.207D+00 0.713D+00 - Gap= 0.367 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=3.86D-05 MaxDP=2.07D-03 DE=-9.94D-04 OVMax= 9.07D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.674007581254 Delta-E= -0.000143729920 Rises=F Damp=F - DIIS: error= 3.92D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.674007581254 IErMin= 6 ErrMin= 3.92D-04 - ErrMax= 3.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-04 BMatP= 3.99D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.92D-03 - Coeff-Com: 0.902D-02-0.269D-01-0.752D-01-0.129D+00 0.332D+00 0.891D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.898D-02-0.268D-01-0.749D-01-0.129D+00 0.330D+00 0.891D+00 - Gap= 0.369 Goal= None Shift= 0.000 - Gap= 0.284 Goal= None Shift= 0.000 - RMSDP=3.70D-05 MaxDP=1.33D-03 DE=-1.44D-04 OVMax= 4.53D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.674086256852 Delta-E= -0.000078675598 Rises=F Damp=F - DIIS: error= 1.95D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.674086256852 IErMin= 7 ErrMin= 1.95D-04 - ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 1.88D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 - Coeff-Com: 0.261D-02-0.326D-02-0.313D-01-0.947D-01-0.769D-01 0.181D+00 - Coeff-Com: 0.102D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: 0.260D-02-0.325D-02-0.313D-01-0.945D-01-0.768D-01 0.180D+00 - Coeff: 0.102D+01 - Gap= 0.370 Goal= None Shift= 0.000 - Gap= 0.284 Goal= None Shift= 0.000 - RMSDP=1.84D-05 MaxDP=7.09D-04 DE=-7.87D-05 OVMax= 3.39D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.674101967108 Delta-E= -0.000015710256 Rises=F Damp=F - DIIS: error= 4.79D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.674101967108 IErMin= 8 ErrMin= 4.79D-05 - ErrMax= 4.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 1.91D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.129D-02 0.328D-02 0.161D-01 0.278D-01-0.193D-01-0.141D+00 - Coeff-Com: -0.166D+00 0.128D+01 - Coeff: -0.129D-02 0.328D-02 0.161D-01 0.278D-01-0.193D-01-0.141D+00 - Coeff: -0.166D+00 0.128D+01 - Gap= 0.370 Goal= None Shift= 0.000 - Gap= 0.284 Goal= None Shift= 0.000 - RMSDP=7.15D-06 MaxDP=3.15D-04 DE=-1.57D-05 OVMax= 1.24D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.674103786291 Delta-E= -0.000001819183 Rises=F Damp=F - DIIS: error= 2.36D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.674103786291 IErMin= 9 ErrMin= 2.36D-05 - ErrMax= 2.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-07 BMatP= 1.81D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.728D-03 0.149D-02 0.106D-01 0.216D-01 0.171D-02-0.790D-01 - Coeff-Com: -0.196D+00 0.519D+00 0.721D+00 - Coeff: -0.728D-03 0.149D-02 0.106D-01 0.216D-01 0.171D-02-0.790D-01 - Coeff: -0.196D+00 0.519D+00 0.721D+00 - Gap= 0.370 Goal= None Shift= 0.000 - Gap= 0.284 Goal= None Shift= 0.000 - RMSDP=2.08D-06 MaxDP=7.44D-05 DE=-1.82D-06 OVMax= 4.31D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.674104039420 Delta-E= -0.000000253129 Rises=F Damp=F - DIIS: error= 7.38D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.674104039420 IErMin=10 ErrMin= 7.38D-06 - ErrMax= 7.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-08 BMatP= 5.02D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.283D-03-0.667D-03-0.240D-02-0.518D-02 0.302D-02 0.261D-01 - Coeff-Com: 0.231D-01-0.223D+00-0.225D-01 0.120D+01 - Coeff: 0.283D-03-0.667D-03-0.240D-02-0.518D-02 0.302D-02 0.261D-01 - Coeff: 0.231D-01-0.223D+00-0.225D-01 0.120D+01 - Gap= 0.370 Goal= None Shift= 0.000 - Gap= 0.284 Goal= None Shift= 0.000 - RMSDP=1.49D-06 MaxDP=5.61D-05 DE=-2.53D-07 OVMax= 4.06D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.674104119571 Delta-E= -0.000000080151 Rises=F Damp=F - DIIS: error= 5.80D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.674104119571 IErMin=11 ErrMin= 5.80D-06 - ErrMax= 5.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 5.48D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.203D-04-0.339D-04-0.648D-03-0.122D-02-0.115D-02 0.530D-02 - Coeff-Com: 0.154D-01-0.143D-01-0.885D-01-0.222D+00 0.131D+01 - Coeff: 0.203D-04-0.339D-04-0.648D-03-0.122D-02-0.115D-02 0.530D-02 - Coeff: 0.154D-01-0.143D-01-0.885D-01-0.222D+00 0.131D+01 - Gap= 0.370 Goal= None Shift= 0.000 - Gap= 0.284 Goal= None Shift= 0.000 - RMSDP=9.27D-07 MaxDP=4.45D-05 DE=-8.02D-08 OVMax= 2.63D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.674104152711 Delta-E= -0.000000033140 Rises=F Damp=F - DIIS: error= 3.78D-06 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.674104152711 IErMin=12 ErrMin= 3.78D-06 - ErrMax= 3.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-09 BMatP= 1.27D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.108D-03 0.249D-03 0.105D-02 0.218D-02-0.717D-03-0.108D-01 - Coeff-Com: -0.131D-01 0.813D-01 0.380D-01-0.329D+00-0.517D+00 0.175D+01 - Coeff: -0.108D-03 0.249D-03 0.105D-02 0.218D-02-0.717D-03-0.108D-01 - Coeff: -0.131D-01 0.813D-01 0.380D-01-0.329D+00-0.517D+00 0.175D+01 - Gap= 0.370 Goal= None Shift= 0.000 - Gap= 0.284 Goal= None Shift= 0.000 - RMSDP=1.04D-06 MaxDP=5.19D-05 DE=-3.31D-08 OVMax= 2.83D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.674104176493 Delta-E= -0.000000023782 Rises=F Damp=F - DIIS: error= 1.96D-06 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.674104176493 IErMin=13 ErrMin= 1.96D-06 - ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 5.67D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.451D-04-0.103D-03-0.252D-03-0.595D-03 0.664D-03 0.225D-02 - Coeff-Com: 0.145D-02-0.312D-01 0.236D-01 0.233D+00-0.434D+00-0.590D+00 - Coeff-Com: 0.180D+01 - Coeff: 0.451D-04-0.103D-03-0.252D-03-0.595D-03 0.664D-03 0.225D-02 - Coeff: 0.145D-02-0.312D-01 0.236D-01 0.233D+00-0.434D+00-0.590D+00 - Coeff: 0.180D+01 - Gap= 0.370 Goal= None Shift= 0.000 - Gap= 0.284 Goal= None Shift= 0.000 - RMSDP=8.71D-07 MaxDP=4.37D-05 DE=-2.38D-08 OVMax= 2.27D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.674104185546 Delta-E= -0.000000009053 Rises=F Damp=F - DIIS: error= 5.84D-07 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.674104185546 IErMin=14 ErrMin= 5.84D-07 - ErrMax= 5.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 1.79D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.180D-04-0.423D-04-0.194D-03-0.359D-03 0.158D-03 0.209D-02 - Coeff-Com: 0.254D-02-0.167D-01-0.577D-02 0.726D-01 0.966D-01-0.352D+00 - Coeff-Com: -0.515D-01 0.125D+01 - Coeff: 0.180D-04-0.423D-04-0.194D-03-0.359D-03 0.158D-03 0.209D-02 - Coeff: 0.254D-02-0.167D-01-0.577D-02 0.726D-01 0.966D-01-0.352D+00 - Coeff: -0.515D-01 0.125D+01 - Gap= 0.370 Goal= None Shift= 0.000 - Gap= 0.284 Goal= None Shift= 0.000 - RMSDP=2.78D-07 MaxDP=1.39D-05 DE=-9.05D-09 OVMax= 6.90D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.674104186329 Delta-E= -0.000000000783 Rises=F Damp=F - DIIS: error= 1.13D-07 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -230.674104186329 IErMin=15 ErrMin= 1.13D-07 - ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 2.35D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.555D-05 0.119D-04 0.234D-04 0.588D-04-0.460D-04-0.219D-03 - Coeff-Com: -0.809D-04 0.259D-02-0.269D-02-0.212D-01 0.455D-01 0.579D-01 - Coeff-Com: -0.205D+00 0.445D-01 0.108D+01 - Coeff: -0.555D-05 0.119D-04 0.234D-04 0.588D-04-0.460D-04-0.219D-03 - Coeff: -0.809D-04 0.259D-02-0.269D-02-0.212D-01 0.455D-01 0.579D-01 - Coeff: -0.205D+00 0.445D-01 0.108D+01 - Gap= 0.370 Goal= None Shift= 0.000 - Gap= 0.284 Goal= None Shift= 0.000 - RMSDP=4.82D-08 MaxDP=2.29D-06 DE=-7.83D-10 OVMax= 1.16D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -230.674104186358 Delta-E= -0.000000000030 Rises=F Damp=F - DIIS: error= 3.53D-08 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -230.674104186358 IErMin=16 ErrMin= 3.53D-08 - ErrMax= 3.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 1.77D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.598D-06 0.167D-05 0.953D-05 0.843D-05-0.573D-05-0.137D-03 - Coeff-Com: -0.123D-03 0.999D-03 0.439D-03-0.452D-02-0.111D-01 0.305D-01 - Coeff-Com: 0.145D-01-0.129D+00-0.506D-01 0.115D+01 - Coeff: -0.598D-06 0.167D-05 0.953D-05 0.843D-05-0.573D-05-0.137D-03 - Coeff: -0.123D-03 0.999D-03 0.439D-03-0.452D-02-0.111D-01 0.305D-01 - Coeff: 0.145D-01-0.129D+00-0.506D-01 0.115D+01 - Gap= 0.370 Goal= None Shift= 0.000 - Gap= 0.284 Goal= None Shift= 0.000 - RMSDP=8.90D-09 MaxDP=2.86D-07 DE=-2.95D-11 OVMax= 1.66D-06 - - SCF Done: E(UM062X) = -230.674104186 A.U. after 16 cycles - NFock= 16 Conv=0.89D-08 -V/T= 2.0054 - = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5029 - = 0.000000000000E+00 - KE= 2.294324400585D+02 PE=-7.889724964823D+02 EE= 2.048826814655D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7559, after 0.7500 - Leave Link 502 at Thu May 23 11:41:51 2019, MaxMem= 671088640 cpu: 142.4 elap: 20.6 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -19.73419 -19.71014 -10.53034 -10.52707 -1.33667 - Alpha occ. eigenvalues -- -0.99413 -0.84790 -0.70939 -0.64672 -0.60902 - Alpha occ. eigenvalues -- -0.57035 -0.50417 -0.48605 -0.43660 -0.40720 - Alpha occ. eigenvalues -- -0.40167 -0.38635 -0.32554 - Alpha virt. eigenvalues -- 0.04466 0.08109 0.12160 0.13726 0.14714 - Alpha virt. eigenvalues -- 0.15899 0.18516 0.20670 0.24920 0.30556 - Alpha virt. eigenvalues -- 0.31119 0.31405 0.31911 0.36148 0.40628 - Alpha virt. eigenvalues -- 0.46661 0.47310 0.49330 0.50083 0.52003 - Alpha virt. eigenvalues -- 0.52711 0.53104 0.54451 0.56287 0.59943 - Alpha virt. eigenvalues -- 0.60553 0.64528 0.66676 0.68739 0.70905 - Alpha virt. eigenvalues -- 0.71820 0.74098 0.81381 0.83683 0.83818 - Alpha virt. eigenvalues -- 0.88192 0.89154 0.94172 0.98408 1.00418 - Alpha virt. eigenvalues -- 1.05520 1.07126 1.09752 1.11225 1.12037 - Alpha virt. eigenvalues -- 1.13360 1.15333 1.16342 1.20107 1.24412 - Alpha virt. eigenvalues -- 1.26331 1.30114 1.32020 1.35303 1.36306 - Alpha virt. eigenvalues -- 1.40601 1.41177 1.44495 1.47254 1.50453 - Alpha virt. eigenvalues -- 1.53287 1.54551 1.56213 1.67928 1.71781 - Alpha virt. eigenvalues -- 1.76363 1.89330 1.94865 1.99976 2.11944 - Alpha virt. eigenvalues -- 2.16930 2.20560 2.24055 2.25930 2.29232 - Alpha virt. eigenvalues -- 2.32859 2.37892 2.39931 2.41895 2.44784 - Alpha virt. eigenvalues -- 2.56700 2.58600 2.61738 2.67531 2.77732 - Alpha virt. eigenvalues -- 2.77827 2.80730 2.81115 2.88347 2.90223 - Alpha virt. eigenvalues -- 2.91060 2.94701 2.95444 3.00497 3.06983 - Alpha virt. eigenvalues -- 3.07784 3.09828 3.11721 3.12690 3.13763 - Alpha virt. eigenvalues -- 3.20456 3.21126 3.23434 3.27927 3.28677 - Alpha virt. eigenvalues -- 3.33582 3.37710 3.38621 3.39875 3.42667 - Alpha virt. eigenvalues -- 3.44061 3.45271 3.50728 3.51173 3.53225 - Alpha virt. eigenvalues -- 3.56817 3.65549 3.66237 3.68755 3.69677 - Alpha virt. eigenvalues -- 3.71596 3.72273 3.76725 3.78248 3.79556 - Alpha virt. eigenvalues -- 3.79901 3.86695 3.87457 3.91505 3.94008 - Alpha virt. eigenvalues -- 3.96005 3.96426 3.98631 4.00104 4.05091 - Alpha virt. eigenvalues -- 4.05753 4.06174 4.07940 4.12378 4.20425 - Alpha virt. eigenvalues -- 4.21572 4.21980 4.27286 4.30063 4.32317 - Alpha virt. eigenvalues -- 4.33823 4.44849 4.54186 4.57084 4.60652 - Alpha virt. eigenvalues -- 4.70452 4.72483 4.74883 4.76609 4.80654 - Alpha virt. eigenvalues -- 4.83026 4.84528 4.88143 4.92613 4.95141 - Alpha virt. eigenvalues -- 4.99938 5.07769 5.08535 5.14552 5.18710 - Alpha virt. eigenvalues -- 5.19862 5.20123 5.23453 5.25740 5.29980 - Alpha virt. eigenvalues -- 5.37762 5.41073 5.52900 5.56664 5.69279 - Alpha virt. eigenvalues -- 5.74767 5.75868 5.80135 5.93788 5.99741 - Alpha virt. eigenvalues -- 6.15531 6.25670 6.27216 6.32109 6.39409 - Alpha virt. eigenvalues -- 6.39616 6.46654 6.51450 6.56570 6.61785 - Alpha virt. eigenvalues -- 6.80672 6.85630 7.18074 7.22492 7.31681 - Alpha virt. eigenvalues -- 7.59319 9.53833 11.49381 12.68441 13.05819 - Beta occ. eigenvalues -- -19.72897 -19.69604 -10.53030 -10.52462 -1.30850 - Beta occ. eigenvalues -- -0.95458 -0.84164 -0.69666 -0.63212 -0.56290 - Beta occ. eigenvalues -- -0.52761 -0.50084 -0.47353 -0.42078 -0.39939 - Beta occ. eigenvalues -- -0.37027 -0.35924 - Beta virt. eigenvalues -- -0.07482 0.04599 0.08087 0.12308 0.13846 - Beta virt. eigenvalues -- 0.14671 0.15945 0.19536 0.20975 0.25175 - Beta virt. eigenvalues -- 0.30785 0.31333 0.31582 0.31964 0.36540 - Beta virt. eigenvalues -- 0.40729 0.46978 0.47697 0.49609 0.50410 - Beta virt. eigenvalues -- 0.52267 0.52886 0.53286 0.54612 0.57095 - Beta virt. eigenvalues -- 0.60233 0.61651 0.64945 0.66892 0.69492 - Beta virt. eigenvalues -- 0.71137 0.72238 0.74195 0.81624 0.83733 - Beta virt. eigenvalues -- 0.84281 0.88382 0.89263 0.94324 0.98477 - Beta virt. eigenvalues -- 1.00516 1.05501 1.07180 1.09969 1.11668 - Beta virt. eigenvalues -- 1.12120 1.13616 1.15814 1.16570 1.20185 - Beta virt. eigenvalues -- 1.24714 1.26625 1.30576 1.32250 1.35386 - Beta virt. eigenvalues -- 1.36802 1.40891 1.41313 1.45022 1.48159 - Beta virt. eigenvalues -- 1.50967 1.53642 1.54772 1.56293 1.68409 - Beta virt. eigenvalues -- 1.72126 1.77443 1.90464 1.95227 2.00771 - Beta virt. eigenvalues -- 2.12657 2.18070 2.20809 2.24391 2.26303 - Beta virt. eigenvalues -- 2.29665 2.33285 2.37949 2.39733 2.42025 - Beta virt. eigenvalues -- 2.45134 2.56930 2.58804 2.62136 2.67974 - Beta virt. eigenvalues -- 2.77819 2.78080 2.80933 2.81671 2.88772 - Beta virt. eigenvalues -- 2.90515 2.91331 2.94911 2.95763 3.01048 - Beta virt. eigenvalues -- 3.07116 3.08111 3.09899 3.12813 3.13161 - Beta virt. eigenvalues -- 3.14168 3.20601 3.21449 3.23678 3.27872 - Beta virt. eigenvalues -- 3.28838 3.33402 3.38155 3.38865 3.40065 - Beta virt. eigenvalues -- 3.42762 3.43740 3.45152 3.51026 3.51322 - Beta virt. eigenvalues -- 3.53250 3.57036 3.65827 3.66916 3.69178 - Beta virt. eigenvalues -- 3.69909 3.71545 3.72420 3.77037 3.78861 - Beta virt. eigenvalues -- 3.79613 3.80111 3.86685 3.87391 3.91553 - Beta virt. eigenvalues -- 3.94588 3.96057 3.96454 3.98635 3.99936 - Beta virt. eigenvalues -- 4.05061 4.06142 4.06682 4.07840 4.13693 - Beta virt. eigenvalues -- 4.20348 4.21522 4.21997 4.27435 4.30165 - Beta virt. eigenvalues -- 4.32640 4.34282 4.45329 4.54668 4.57253 - Beta virt. eigenvalues -- 4.60918 4.70581 4.72711 4.75023 4.76707 - Beta virt. eigenvalues -- 4.80883 4.83565 4.85072 4.88441 4.93835 - Beta virt. eigenvalues -- 4.96015 5.00175 5.08351 5.09267 5.14849 - Beta virt. eigenvalues -- 5.18741 5.19876 5.20338 5.23662 5.25862 - Beta virt. eigenvalues -- 5.30203 5.38720 5.41245 5.53923 5.57848 - Beta virt. eigenvalues -- 5.70611 5.74663 5.75964 5.81709 5.93413 - Beta virt. eigenvalues -- 6.00731 6.17293 6.27446 6.31625 6.33286 - Beta virt. eigenvalues -- 6.41200 6.41490 6.50389 6.54969 6.59760 - Beta virt. eigenvalues -- 6.64683 6.81337 6.89313 7.18507 7.23265 - Beta virt. eigenvalues -- 7.34894 7.60713 9.55203 11.49794 12.68495 - Beta virt. eigenvalues -- 13.05869 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 7.814114 0.054215 -0.000286 0.002865 -0.000004 0.000414 - 2 O 0.054215 8.136156 0.003655 -0.078664 -0.000173 -0.000079 - 3 C -0.000286 0.003655 4.921515 0.273186 0.394612 0.401975 - 4 C 0.002865 -0.078664 0.273186 5.161027 -0.031106 -0.044665 - 5 H -0.000004 -0.000173 0.394612 -0.031106 0.613101 -0.035456 - 6 H 0.000414 -0.000079 0.401975 -0.044665 -0.035456 0.612295 - 7 H -0.000048 0.000220 0.403333 -0.044690 -0.035421 -0.032131 - 8 H 0.000577 -0.000677 -0.040855 0.375312 -0.008675 -0.005243 - 9 H 0.000804 0.001298 -0.035583 0.386722 -0.006433 0.008012 - 10 H 0.304492 -0.039284 -0.000065 -0.002816 -0.000011 -0.000033 - 11 H -0.013884 0.059574 -0.021648 0.370406 0.004201 -0.003459 - 7 8 9 10 11 - 1 O -0.000048 0.000577 0.000804 0.304492 -0.013884 - 2 O 0.000220 -0.000677 0.001298 -0.039284 0.059574 - 3 C 0.403333 -0.040855 -0.035583 -0.000065 -0.021648 - 4 C -0.044690 0.375312 0.386722 -0.002816 0.370406 - 5 H -0.035421 -0.008675 -0.006433 -0.000011 0.004201 - 6 H -0.032131 -0.005243 0.008012 -0.000033 -0.003459 - 7 H 0.602856 0.008620 -0.005691 0.000022 -0.002557 - 8 H 0.008620 0.640274 -0.032537 0.001308 -0.032846 - 9 H -0.005691 -0.032537 0.596636 -0.000076 -0.026068 - 10 H 0.000022 0.001308 -0.000076 0.461867 -0.000093 - 11 H -0.002557 -0.032846 -0.026068 -0.000093 0.491031 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 O 0.268704 -0.110145 -0.000607 0.011312 0.000038 -0.000066 - 2 O -0.110145 0.827866 0.003514 -0.058392 -0.000249 0.000026 - 3 C -0.000607 0.003514 -0.004203 -0.010855 0.001657 0.001972 - 4 C 0.011312 -0.058392 -0.010855 0.237604 -0.005188 -0.001607 - 5 H 0.000038 -0.000249 0.001657 -0.005188 0.022258 -0.000721 - 6 H -0.000066 0.000026 0.001972 -0.001607 -0.000721 0.001284 - 7 H -0.000032 0.000225 0.002187 -0.001928 -0.001517 0.000376 - 8 H -0.001296 0.005418 0.004674 -0.006634 -0.001226 0.000191 - 9 H -0.000245 0.000894 0.001350 0.000584 -0.000041 -0.000244 - 10 H 0.002552 -0.000823 -0.000013 0.000565 0.000002 0.000002 - 11 H 0.011410 -0.042184 -0.004384 0.046021 0.000675 0.000146 - 7 8 9 10 11 - 1 O -0.000032 -0.001296 -0.000245 0.002552 0.011410 - 2 O 0.000225 0.005418 0.000894 -0.000823 -0.042184 - 3 C 0.002187 0.004674 0.001350 -0.000013 -0.004384 - 4 C -0.001928 -0.006634 0.000584 0.000565 0.046021 - 5 H -0.001517 -0.001226 -0.000041 0.000002 0.000675 - 6 H 0.000376 0.000191 -0.000244 0.000002 0.000146 - 7 H 0.001948 0.000035 0.000209 -0.000002 -0.000421 - 8 H 0.000035 -0.006787 0.000762 -0.000141 -0.002520 - 9 H 0.000209 0.000762 -0.013259 -0.000002 0.001732 - 10 H -0.000002 -0.000141 -0.000002 -0.010470 -0.000166 - 11 H -0.000421 -0.002520 0.001732 -0.000166 -0.018711 - Mulliken charges and spin densities: - 1 2 - 1 O -0.163259 0.181625 - 2 O -0.136242 0.626150 - 3 C -0.299838 -0.004707 - 4 C -0.367576 0.211483 - 5 H 0.105366 0.015689 - 6 H 0.098371 0.001359 - 7 H 0.105487 0.001080 - 8 H 0.094742 -0.007523 - 9 H 0.112917 -0.008260 - 10 H 0.274689 -0.008496 - 11 H 0.175343 -0.008401 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 O 0.111430 0.173129 - 2 O -0.136242 0.626150 - 3 C 0.009386 0.013421 - 4 C 0.015426 0.187300 - Electronic spatial extent (au): = 514.8149 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.2979 Y= -0.6231 Z= 1.8110 Tot= 1.9382 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -24.5778 YY= -26.8973 ZZ= -24.7660 - XY= -1.6199 XZ= 4.1692 YZ= -1.3669 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.8359 YY= -1.4836 ZZ= 0.6477 - XY= -1.6199 XZ= 4.1692 YZ= -1.3669 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 23.3653 YYY= -0.6292 ZZZ= 1.6268 XYY= 5.3339 - XXY= -0.9251 XXZ= 9.5629 XZZ= 9.2990 YZZ= -1.6938 - YYZ= 0.4222 XYZ= -2.1129 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -513.7917 YYYY= -77.5710 ZZZZ= -44.0098 XXXY= -12.6222 - XXXZ= 17.5086 YYYX= -4.1423 YYYZ= -3.7313 ZZZX= 7.1256 - ZZZY= -2.1872 XXYY= -102.6533 XXZZ= -86.1337 YYZZ= -21.7657 - XXYZ= -6.3657 YYXZ= 1.9485 ZZXY= -3.7807 - N-N= 1.239832707719D+02 E-N=-7.889724955685D+02 KE= 2.294324400585D+02 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 O(17) 0.02438 -14.78082 -5.27416 -4.93035 - 2 O(17) 0.16120 -97.71760 -34.86807 -32.59508 - 3 C(13) 0.00108 1.21235 0.43260 0.40440 - 4 C(13) 0.10380 116.69284 41.63891 38.92454 - 5 H(1) 0.00755 33.76417 12.04790 11.26251 - 6 H(1) 0.00093 4.16943 1.48775 1.39077 - 7 H(1) 0.00075 3.35657 1.19771 1.11963 - 8 H(1) -0.00256 -11.45690 -4.08811 -3.82161 - 9 H(1) -0.00229 -10.24839 -3.65688 -3.41849 - 10 H(1) -0.00463 -20.67564 -7.37758 -6.89665 - 11 H(1) -0.01474 -65.88894 -23.51081 -21.97818 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.772930 -0.319619 -0.453311 - 2 Atom 1.915578 -0.555744 -1.359834 - 3 Atom 0.023134 -0.010445 -0.012689 - 4 Atom 0.154354 -0.098717 -0.055637 - 5 Atom 0.005237 -0.002588 -0.002649 - 6 Atom 0.001641 0.003090 -0.004730 - 7 Atom 0.003720 -0.003809 0.000089 - 8 Atom -0.000645 -0.017659 0.018305 - 9 Atom 0.000344 0.013618 -0.013962 - 10 Atom -0.013930 -0.024843 0.038772 - 11 Atom 0.165775 -0.080049 -0.085726 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.601021 -0.193063 -0.095030 - 2 Atom 1.764145 -0.585085 -0.291219 - 3 Atom 0.007566 -0.001612 -0.000126 - 4 Atom -0.102787 -0.151573 0.053895 - 5 Atom 0.000164 -0.002161 0.001442 - 6 Atom 0.005181 -0.000733 -0.000706 - 7 Atom 0.002218 0.004688 0.001785 - 8 Atom -0.003385 -0.004734 0.000462 - 9 Atom -0.011120 -0.003673 -0.006470 - 10 Atom -0.002589 0.018045 -0.015088 - 11 Atom 0.023401 -0.028428 0.000197 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.5863 42.422 15.137 14.150 -0.3930 0.9157 0.0838 - 1 O(17) Bbb -0.4829 34.945 12.469 11.656 0.1617 -0.0209 0.9866 - Bcc 1.0692 -77.367 -27.606 -25.807 0.9052 0.4013 -0.1398 - - Baa -1.4804 107.120 38.223 35.731 -0.4683 0.7428 -0.4785 - 2 O(17) Bbb -1.4528 105.127 37.512 35.067 -0.1065 0.4902 0.8651 - Bcc 2.9332 -212.246 -75.735 -70.798 0.8771 0.4561 -0.1505 - - Baa -0.0128 -1.720 -0.614 -0.574 0.0982 -0.2622 0.9600 - 3 C(13) Bbb -0.0120 -1.612 -0.575 -0.538 -0.1901 0.9420 0.2767 - Bcc 0.0248 3.332 1.189 1.111 0.9768 0.2097 -0.0427 - - Baa -0.1352 -18.147 -6.475 -6.053 0.1537 0.9291 -0.3365 - 4 C(13) Bbb -0.1350 -18.118 -6.465 -6.043 0.5122 0.2163 0.8312 - Bcc 0.2703 36.265 12.940 12.097 0.8450 -0.3001 -0.4426 - - Baa -0.0044 -2.330 -0.831 -0.777 0.1808 -0.6294 0.7558 - 5 H(1) Bbb -0.0014 -0.762 -0.272 -0.254 0.1768 0.7767 0.6045 - Bcc 0.0058 3.092 1.103 1.031 0.9675 -0.0244 -0.2517 - - Baa -0.0048 -2.570 -0.917 -0.857 0.0877 0.0315 0.9956 - 6 H(1) Bbb -0.0029 -1.527 -0.545 -0.509 0.7508 -0.6589 -0.0453 - Bcc 0.0077 4.097 1.462 1.367 0.6547 0.7515 -0.0814 - - Baa -0.0045 -2.425 -0.865 -0.809 -0.1122 0.9600 -0.2564 - 7 H(1) Bbb -0.0031 -1.649 -0.589 -0.550 -0.5922 0.1426 0.7930 - Bcc 0.0076 4.074 1.454 1.359 0.7979 0.2408 0.5526 - - Baa -0.0183 -9.771 -3.487 -3.259 0.1914 0.9814 0.0123 - 8 H(1) Bbb -0.0011 -0.613 -0.219 -0.204 0.9531 -0.1888 0.2364 - Bcc 0.0195 10.384 3.705 3.464 -0.2344 0.0335 0.9716 - - Baa -0.0178 -9.496 -3.388 -3.167 0.3679 0.3107 0.8764 - 9 H(1) Bbb -0.0026 -1.375 -0.491 -0.459 0.8047 0.3658 -0.4675 - Bcc 0.0204 10.871 3.879 3.626 -0.4659 0.8773 -0.1155 - - Baa -0.0284 -15.179 -5.416 -5.063 -0.1444 0.9565 0.2534 - 10 H(1) Bbb -0.0191 -10.188 -3.635 -3.398 0.9480 0.2071 -0.2416 - Bcc 0.0475 25.367 9.052 8.462 0.2836 -0.2054 0.9367 - - Baa -0.0899 -47.968 -17.116 -16.000 0.1345 -0.3381 0.9315 - 11 H(1) Bbb -0.0812 -43.322 -15.458 -14.451 -0.0488 0.9366 0.3470 - Bcc 0.1711 91.290 32.574 30.451 0.9897 0.0921 -0.1095 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu May 23 11:41:51 2019, MaxMem= 671088640 cpu: 6.6 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:41:51 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:41:51 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:41:54 2019, MaxMem= 671088640 cpu: 55.3 elap: 2.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.17217297D-01-2.45139314D-01 7.12511395D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.018103278 -0.004883984 0.025689692 - 2 8 0.025339125 0.015763126 -0.018980407 - 3 6 0.005013229 -0.012328236 -0.005774784 - 4 6 0.001786770 0.018977081 0.012477998 - 5 1 0.009086602 -0.007937664 -0.005469689 - 6 1 -0.007896206 0.008232023 -0.007529483 - 7 1 -0.000122228 0.001943834 0.013534594 - 8 1 -0.006853959 0.002078864 -0.009539635 - 9 1 0.006462658 -0.007263099 0.008619482 - 10 1 -0.003787973 -0.008530254 -0.016294563 - 11 1 -0.047131297 -0.006051691 0.003266795 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.047131297 RMS 0.014005962 - Leave Link 716 at Thu May 23 11:41:54 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.040221357 RMS 0.010471670 - Search for a local minimum. - Step number 1 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .82755D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00230 0.00230 0.00536 0.02401 0.03685 - Eigenvalues --- 0.05212 0.05848 0.05898 0.12711 0.14532 - Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 - Eigenvalues --- 0.16000 0.30620 0.32552 0.32555 0.32561 - Eigenvalues --- 0.32607 0.32615 0.49397 0.628521000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-9.51405196D-03 EMin= 2.30000000D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.06851263 RMS(Int)= 0.00269577 - Iteration 2 RMS(Cart)= 0.00366260 RMS(Int)= 0.00089219 - Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.00089217 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089217 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.78D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.48753 0.02149 0.00000 0.03368 0.03368 2.52121 - R2 1.87179 -0.01866 0.00000 -0.03705 -0.03705 1.83473 - R3 2.58167 0.04022 0.00000 0.00000 -0.00000 2.58167 - R4 2.86744 0.00077 0.00000 0.00245 0.00245 2.86989 - R5 2.09840 -0.01311 0.00000 -0.03913 -0.03913 2.05927 - R6 2.09733 -0.01264 0.00000 -0.03767 -0.03767 2.05966 - R7 2.09747 -0.01288 0.00000 -0.03837 -0.03837 2.05910 - R8 2.09845 -0.00985 0.00000 -0.02939 -0.02939 2.06906 - R9 2.09829 -0.01216 0.00000 -0.03628 -0.03628 2.06201 - R10 2.20401 -0.00329 0.00000 0.00000 -0.00000 2.20401 - A1 1.82526 0.00443 0.00000 0.02612 0.02612 1.85137 - A2 1.82573 0.00650 0.00000 0.03833 0.03833 1.86407 - A3 1.91868 -0.00015 0.00000 -0.00450 -0.00442 1.91426 - A4 1.91264 0.00634 0.00000 0.03913 0.03859 1.95123 - A5 1.91257 0.00581 0.00000 0.03616 0.03562 1.94819 - A6 1.90798 -0.00370 0.00000 -0.02560 -0.02553 1.88246 - A7 1.90797 -0.00337 0.00000 -0.02326 -0.02319 1.88478 - A8 1.90389 -0.00503 0.00000 -0.02238 -0.02344 1.88045 - A9 1.92023 0.00364 0.00000 0.03859 0.04029 1.96052 - A10 1.92029 0.00883 0.00000 0.04131 0.03887 1.95916 - A11 2.15064 -0.02132 0.00000 -0.12944 -0.12887 2.02177 - A12 1.90996 -0.00540 0.00000 -0.02572 -0.02696 1.88300 - A13 1.72784 0.01048 0.00000 0.07854 0.08084 1.80868 - A14 1.81842 0.00385 0.00000 -0.00004 -0.00130 1.81712 - A15 2.58462 0.01351 0.00000 0.00000 -0.00000 2.58462 - D1 -1.63305 -0.00060 0.00000 -0.01788 -0.01788 -1.65093 - D2 2.37692 -0.00078 0.00000 -0.06614 -0.06614 2.31078 - D3 1.05285 -0.00036 0.00000 -0.00598 -0.00533 1.04752 - D4 -1.05276 -0.00164 0.00000 -0.02514 -0.02537 -1.07813 - D5 3.07661 0.00215 0.00000 0.04501 0.04458 3.12118 - D6 -1.04450 0.00031 0.00000 0.00386 0.00481 -1.03969 - D7 3.13307 -0.00096 0.00000 -0.01529 -0.01523 3.11784 - D8 0.97926 0.00282 0.00000 0.05485 0.05472 1.03398 - D9 -3.13305 -0.00097 0.00000 -0.01480 -0.01444 3.13569 - D10 1.04452 -0.00224 0.00000 -0.03396 -0.03448 1.01004 - D11 -1.10929 0.00155 0.00000 0.03619 0.03546 -1.07383 - D12 3.09283 -0.00066 0.00000 -0.03378 -0.03131 3.06152 - D13 -1.07497 0.00081 0.00000 0.00988 0.00861 -1.06636 - D14 0.89371 -0.00032 0.00000 0.00915 0.00794 0.90166 - Item Value Threshold Converged? - Maximum Force 0.021488 0.002500 NO - RMS Force 0.008276 0.001667 NO - Maximum Displacement 0.178105 0.010000 NO - RMS Displacement 0.069279 0.006667 NO - Predicted change in Energy=-5.008181D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:41:54 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.660007 -0.581346 -0.222206 - 2 8 0 1.901714 0.353262 -0.797963 - 3 6 0 -1.539035 -0.450877 0.096382 - 4 6 0 -0.387580 0.535827 0.012950 - 5 1 0 -2.414141 0.041356 0.519915 - 6 1 0 -1.296012 -1.303827 0.729909 - 7 1 0 -1.811328 -0.834240 -0.886561 - 8 1 0 -0.108211 0.933049 0.994262 - 9 1 0 -0.614241 1.381204 -0.638675 - 10 1 0 2.994085 -0.187581 0.599978 - 11 1 0 0.614642 0.113073 -0.407890 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.334165 0.000000 - 3 C 4.213131 3.644893 0.000000 - 4 C 3.254406 2.435524 1.518682 0.000000 - 5 H 5.165798 4.523349 1.089717 2.146733 0.000000 - 6 H 4.132625 3.912261 1.089926 2.173386 1.761767 - 7 H 4.527489 3.899319 1.089628 2.171005 1.763016 - 8 H 3.381747 2.754637 2.183734 1.094899 2.517426 - 9 H 3.840020 2.722512 2.179925 1.091170 2.525304 - 10 H 0.970899 1.854730 4.568600 3.507646 5.413661 - 11 H 2.167998 1.366163 2.282686 1.166309 3.168516 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.760408 0.000000 - 8 H 2.546442 3.092153 0.000000 - 9 H 3.089858 2.530347 1.767312 0.000000 - 10 H 4.434841 5.071484 3.321974 4.124969 0.000000 - 11 H 2.636815 2.647991 1.777894 1.780891 2.601526 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 8.55D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.019858 -0.559076 0.031793 - 2 8 0 1.323457 0.531158 -0.294414 - 3 6 0 -2.188250 -0.431058 -0.129176 - 4 6 0 -1.049824 0.499146 0.251747 - 5 1 0 -3.115467 -0.080857 0.323716 - 6 1 0 -2.011465 -1.449594 0.216180 - 7 1 0 -2.333458 -0.466906 -1.208489 - 8 1 0 -0.897598 0.548443 1.334891 - 9 1 0 -1.208060 1.515985 -0.111092 - 10 1 0 2.245762 -0.462727 0.971117 - 11 1 0 0.002205 0.210473 -0.160781 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.9532690 2.5708430 2.4085028 - Leave Link 202 at Thu May 23 11:41:54 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 124.1144234161 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:41:54 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.14D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:41:55 2019, MaxMem= 671088640 cpu: 4.2 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:41:55 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23656.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999397 0.034393 0.000947 -0.004781 Ang= 3.98 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5029 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.631105090201 - Leave Link 401 at Thu May 23 11:41:55 2019, MaxMem= 671088640 cpu: 8.8 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.674871920945 - DIIS: error= 2.75D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.674871920945 IErMin= 1 ErrMin= 2.75D-03 - ErrMax= 2.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-02 BMatP= 1.41D-02 - IDIUse=3 WtCom= 9.72D-01 WtEn= 2.75D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.905 Goal= None Shift= 0.000 - Gap= 0.934 Goal= None Shift= 0.000 - GapD= 0.905 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.56D-04 MaxDP=5.16D-03 OVMax= 1.99D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.679223137710 Delta-E= -0.004351216765 Rises=F Damp=F - DIIS: error= 8.72D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.679223137710 IErMin= 2 ErrMin= 8.72D-04 - ErrMax= 8.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-04 BMatP= 1.41D-02 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.72D-03 - Coeff-Com: -0.340D-01 0.103D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.337D-01 0.103D+01 - Gap= 0.375 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=8.49D-05 MaxDP=2.52D-03 DE=-4.35D-03 OVMax= 1.21D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.679418863436 Delta-E= -0.000195725726 Rises=F Damp=F - DIIS: error= 9.00D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.679418863436 IErMin= 2 ErrMin= 8.72D-04 - ErrMax= 9.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-04 BMatP= 8.32D-04 - IDIUse=3 WtCom= 2.50D-01 WtEn= 7.50D-01 - Coeff-Com: -0.657D-01 0.564D+00 0.502D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.164D-01 0.141D+00 0.876D+00 - Gap= 0.374 Goal= None Shift= 0.000 - Gap= 0.290 Goal= None Shift= 0.000 - RMSDP=7.36D-05 MaxDP=2.16D-03 DE=-1.96D-04 OVMax= 8.99D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.679434008652 Delta-E= -0.000015145215 Rises=F Damp=F - DIIS: error= 1.11D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.679434008652 IErMin= 2 ErrMin= 8.72D-04 - ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 8.32D-04 - IDIUse=3 WtCom= 2.31D-01 WtEn= 7.69D-01 - Coeff-Com: -0.154D-01-0.456D-02 0.549D+00 0.471D+00 - Coeff-En: 0.000D+00 0.000D+00 0.481D+00 0.519D+00 - Coeff: -0.355D-02-0.105D-02 0.497D+00 0.508D+00 - Gap= 0.375 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=4.15D-05 MaxDP=1.56D-03 DE=-1.51D-05 OVMax= 4.71D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.679649520320 Delta-E= -0.000215511668 Rises=F Damp=F - DIIS: error= 2.36D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.679649520320 IErMin= 5 ErrMin= 2.36D-04 - ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-05 BMatP= 8.32D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03 - Coeff-Com: 0.701D-02-0.124D+00 0.122D+00 0.273D+00 0.722D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.699D-02-0.124D+00 0.121D+00 0.273D+00 0.723D+00 - Gap= 0.374 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=2.12D-05 MaxDP=8.52D-04 DE=-2.16D-04 OVMax= 5.51D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.679680637480 Delta-E= -0.000031117160 Rises=F Damp=F - DIIS: error= 1.41D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.679680637480 IErMin= 6 ErrMin= 1.41D-04 - ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-06 BMatP= 4.57D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 - Coeff-Com: 0.541D-02 0.788D-02-0.234D+00-0.219D+00-0.423D-01 0.148D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.540D-02 0.787D-02-0.234D+00-0.219D+00-0.422D-01 0.148D+01 - Gap= 0.375 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=3.14D-05 MaxDP=1.44D-03 DE=-3.11D-05 OVMax= 9.44D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.679709998021 Delta-E= -0.000029360541 Rises=F Damp=F - DIIS: error= 8.56D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.679709998021 IErMin= 7 ErrMin= 8.56D-05 - ErrMax= 8.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-06 BMatP= 9.23D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.205D-02 0.774D-01-0.146D+00-0.232D+00-0.446D+00 0.521D+00 - Coeff-Com: 0.123D+01 - Coeff: -0.205D-02 0.774D-01-0.146D+00-0.232D+00-0.446D+00 0.521D+00 - Coeff: 0.123D+01 - Gap= 0.375 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.96D-05 MaxDP=1.37D-03 DE=-2.94D-05 OVMax= 8.67D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.679725416764 Delta-E= -0.000015418743 Rises=F Damp=F - DIIS: error= 3.96D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.679725416764 IErMin= 8 ErrMin= 3.96D-05 - ErrMax= 3.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 4.15D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.313D-02 0.254D-01 0.477D-01 0.741D-02-0.167D+00-0.353D+00 - Coeff-Com: 0.335D+00 0.111D+01 - Coeff: -0.313D-02 0.254D-01 0.477D-01 0.741D-02-0.167D+00-0.353D+00 - Coeff: 0.335D+00 0.111D+01 - Gap= 0.375 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.68D-05 MaxDP=7.95D-04 DE=-1.54D-05 OVMax= 5.12D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.679728964066 Delta-E= -0.000003547303 Rises=F Damp=F - DIIS: error= 1.13D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.679728964066 IErMin= 9 ErrMin= 1.13D-05 - ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 1.04D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.603D-03-0.195D-01 0.347D-01 0.547D-01 0.929D-01-0.732D-01 - Coeff-Com: -0.346D+00 0.344D-01 0.122D+01 - Coeff: 0.603D-03-0.195D-01 0.347D-01 0.547D-01 0.929D-01-0.732D-01 - Coeff: -0.346D+00 0.344D-01 0.122D+01 - Gap= 0.375 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=5.25D-06 MaxDP=2.38D-04 DE=-3.55D-06 OVMax= 1.59D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.679729307366 Delta-E= -0.000000343299 Rises=F Damp=F - DIIS: error= 4.13D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.679729307366 IErMin=10 ErrMin= 4.13D-06 - ErrMax= 4.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 1.65D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.362D-03-0.377D-02-0.445D-02 0.147D-02 0.173D-01 0.453D-01 - Coeff-Com: -0.636D-01-0.120D+00 0.883D-01 0.104D+01 - Coeff: 0.362D-03-0.377D-02-0.445D-02 0.147D-02 0.173D-01 0.453D-01 - Coeff: -0.636D-01-0.120D+00 0.883D-01 0.104D+01 - Gap= 0.375 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.14D-06 MaxDP=4.57D-05 DE=-3.43D-07 OVMax= 3.49D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.679729329882 Delta-E= -0.000000022516 Rises=F Damp=F - DIIS: error= 1.94D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.679729329882 IErMin=11 ErrMin= 1.94D-06 - ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-09 BMatP= 1.71D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.451D-04 0.263D-02-0.634D-02-0.851D-02-0.148D-01 0.277D-01 - Coeff-Com: 0.373D-01-0.236D-01-0.192D+00 0.175D+00 0.100D+01 - Coeff: -0.451D-04 0.263D-02-0.634D-02-0.851D-02-0.148D-01 0.277D-01 - Coeff: 0.373D-01-0.236D-01-0.192D+00 0.175D+00 0.100D+01 - Gap= 0.375 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=3.28D-07 MaxDP=1.07D-05 DE=-2.25D-08 OVMax= 8.08D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.679729333243 Delta-E= -0.000000003361 Rises=F Damp=F - DIIS: error= 1.11D-06 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.679729333243 IErMin=12 ErrMin= 1.11D-06 - ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-10 BMatP= 4.28D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.568D-04 0.994D-03-0.193D-03-0.142D-02-0.580D-02 0.331D-03 - Coeff-Com: 0.114D-01 0.183D-01-0.442D-01-0.169D+00 0.193D+00 0.997D+00 - Coeff: -0.568D-04 0.994D-03-0.193D-03-0.142D-02-0.580D-02 0.331D-03 - Coeff: 0.114D-01 0.183D-01-0.442D-01-0.169D+00 0.193D+00 0.997D+00 - Gap= 0.375 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.16D-07 MaxDP=4.06D-06 DE=-3.36D-09 OVMax= 1.63D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.679729333747 Delta-E= -0.000000000504 Rises=F Damp=F - DIIS: error= 3.51D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.679729333747 IErMin=13 ErrMin= 3.51D-07 - ErrMax= 3.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-11 BMatP= 7.01D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.291D-05-0.244D-03 0.866D-03 0.103D-02 0.993D-03-0.317D-02 - Coeff-Com: -0.464D-02 0.621D-02 0.230D-01-0.519D-01-0.123D+00 0.165D+00 - Coeff-Com: 0.986D+00 - Coeff: -0.291D-05-0.244D-03 0.866D-03 0.103D-02 0.993D-03-0.317D-02 - Coeff: -0.464D-02 0.621D-02 0.230D-01-0.519D-01-0.123D+00 0.165D+00 - Coeff: 0.986D+00 - Gap= 0.375 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=4.01D-08 MaxDP=9.96D-07 DE=-5.04D-10 OVMax= 5.96D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.679729333803 Delta-E= -0.000000000056 Rises=F Damp=F - DIIS: error= 1.24D-07 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.679729333803 IErMin=14 ErrMin= 1.24D-07 - ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-12 BMatP= 8.63D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.564D-05-0.104D-03 0.248D-04 0.172D-03 0.540D-03-0.933D-04 - Coeff-Com: -0.114D-02-0.186D-02 0.609D-02 0.160D-01-0.257D-01-0.982D-01 - Coeff-Com: -0.290D-01 0.113D+01 - Coeff: 0.564D-05-0.104D-03 0.248D-04 0.172D-03 0.540D-03-0.933D-04 - Coeff: -0.114D-02-0.186D-02 0.609D-02 0.160D-01-0.257D-01-0.982D-01 - Coeff: -0.290D-01 0.113D+01 - Gap= 0.375 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.38D-08 MaxDP=4.45D-07 DE=-5.63D-11 OVMax= 1.58D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.679729333810 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 3.50D-08 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -230.679729333810 IErMin=15 ErrMin= 3.50D-08 - ErrMax= 3.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-13 BMatP= 6.91D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.289D-06 0.162D-04-0.571D-04-0.654D-04-0.586D-04 0.270D-03 - Coeff-Com: 0.265D-03-0.506D-03-0.178D-02 0.406D-02 0.107D-01-0.152D-01 - Coeff-Com: -0.950D-01 0.432D-01 0.105D+01 - Coeff: 0.289D-06 0.162D-04-0.571D-04-0.654D-04-0.586D-04 0.270D-03 - Coeff: 0.265D-03-0.506D-03-0.178D-02 0.406D-02 0.107D-01-0.152D-01 - Coeff: -0.950D-01 0.432D-01 0.105D+01 - Gap= 0.375 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=3.94D-09 MaxDP=1.27D-07 DE=-6.82D-12 OVMax= 4.37D-07 - - SCF Done: E(UM062X) = -230.679729334 A.U. after 15 cycles - NFock= 15 Conv=0.39D-08 -V/T= 2.0049 - = 0.0000 = 0.0000 = 0.5000 = 0.7560 S= 0.5030 - = 0.000000000000E+00 - KE= 2.295460955156D+02 PE=-7.893676105967D+02 EE= 2.050273623311D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7560, after 0.7500 - Leave Link 502 at Thu May 23 11:42:16 2019, MaxMem= 671088640 cpu: 167.6 elap: 21.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:42:17 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:42:17 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:42:19 2019, MaxMem= 671088640 cpu: 51.7 elap: 2.6 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 8.67352447D-02-1.40960465D-01 7.21695769D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.004457345 -0.006054347 0.002955047 - 2 8 0.034078826 0.005601387 -0.011808634 - 3 6 0.003758450 -0.000656778 -0.001039248 - 4 6 0.002738006 -0.000947074 0.003624308 - 5 1 -0.001428213 -0.000959946 0.000168318 - 6 1 -0.000194076 0.000782947 0.000062025 - 7 1 0.000149972 0.000529378 0.000199913 - 8 1 -0.002587108 -0.000882942 -0.001475505 - 9 1 0.000428336 -0.001079392 0.000174050 - 10 1 -0.001236366 0.001666380 -0.002403252 - 11 1 -0.040165174 0.002000387 0.009542977 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.040165174 RMS 0.009797983 - Leave Link 716 at Thu May 23 11:42:19 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.038534358 RMS 0.006849276 - Search for a local minimum. - Step number 2 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .20358D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 2 - DE= -5.63D-03 DEPred=-5.01D-03 R= 1.12D+00 - TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 5.0454D-01 7.1727D-01 - Trust test= 1.12D+00 RLast= 2.39D-01 DXMaxT set to 5.05D-01 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00230 0.00230 0.00536 0.02385 0.04248 - Eigenvalues --- 0.05006 0.05552 0.05740 0.11781 0.12809 - Eigenvalues --- 0.14240 0.16000 0.16000 0.16000 0.16000 - Eigenvalues --- 0.17693 0.30584 0.32244 0.32558 0.32586 - Eigenvalues --- 0.32611 0.34293 0.49471 0.614891000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-1.04033589D-03 EMin= 2.29545077D-03 - Quartic linear search produced a step of 0.23018. - Iteration 1 RMS(Cart)= 0.08527502 RMS(Int)= 0.01249407 - Iteration 2 RMS(Cart)= 0.02295512 RMS(Int)= 0.00062546 - Iteration 3 RMS(Cart)= 0.00052643 RMS(Int)= 0.00041026 - Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00041026 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.88D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.52121 0.00518 0.00775 0.00534 0.01309 2.53430 - R2 1.83473 -0.00174 -0.00853 0.00095 -0.00758 1.82715 - R3 2.58167 0.03853 -0.00000 0.00000 0.00000 2.58167 - R4 2.86989 -0.00158 0.00056 -0.00665 -0.00609 2.86380 - R5 2.05927 0.00078 -0.00901 0.00855 -0.00046 2.05881 - R6 2.05966 -0.00063 -0.00867 0.00305 -0.00562 2.05404 - R7 2.05910 -0.00040 -0.00883 0.00403 -0.00480 2.05429 - R8 2.06906 -0.00232 -0.00677 -0.00449 -0.01126 2.05780 - R9 2.06201 -0.00102 -0.00835 0.00140 -0.00695 2.05506 - R10 2.20401 -0.00303 -0.00000 0.00000 0.00000 2.20401 - A1 1.85137 -0.00462 0.00601 -0.03907 -0.03306 1.81832 - A2 1.86407 0.00225 0.00882 0.01144 0.02026 1.88433 - A3 1.91426 0.00229 -0.00102 0.01942 0.01841 1.93266 - A4 1.95123 -0.00046 0.00888 -0.00987 -0.00112 1.95011 - A5 1.94819 -0.00076 0.00820 -0.01170 -0.00362 1.94456 - A6 1.88246 -0.00089 -0.00588 -0.00180 -0.00768 1.87478 - A7 1.88478 -0.00075 -0.00534 -0.00109 -0.00642 1.87837 - A8 1.88045 0.00051 -0.00540 0.00531 -0.00033 1.88012 - A9 1.96052 -0.00017 0.00927 -0.00233 0.00774 1.96825 - A10 1.95916 0.00159 0.00895 0.00025 0.00800 1.96715 - A11 2.02177 -0.00664 -0.02966 -0.03731 -0.06702 1.95475 - A12 1.88300 -0.00019 -0.00621 0.01537 0.00864 1.89164 - A13 1.80868 0.00426 0.01861 0.02719 0.04645 1.85513 - A14 1.81712 0.00165 -0.00030 0.00147 0.00019 1.81731 - A15 2.58462 0.01365 0.00000 0.00000 -0.00000 2.58462 - D1 -1.65093 -0.00131 -0.00412 -0.06030 -0.06442 -1.71535 - D2 2.31078 -0.00073 -0.01523 -0.22487 -0.24010 2.07068 - D3 1.04752 0.00012 -0.00123 0.01539 0.01432 1.06184 - D4 -1.07813 -0.00069 -0.00584 -0.00318 -0.00896 -1.08710 - D5 3.12118 0.00078 0.01026 0.02236 0.03242 -3.12958 - D6 -1.03969 0.00002 0.00111 0.01107 0.01240 -1.02729 - D7 3.11784 -0.00079 -0.00350 -0.00750 -0.01088 3.10696 - D8 1.03398 0.00068 0.01260 0.01805 0.03050 1.06448 - D9 3.13569 0.00022 -0.00332 0.01937 0.01613 -3.13136 - D10 1.01004 -0.00059 -0.00794 0.00080 -0.00715 1.00289 - D11 -1.07383 0.00088 0.00816 0.02635 0.03423 -1.03959 - D12 3.06152 -0.00002 -0.00721 -0.03638 -0.04231 3.01921 - D13 -1.06636 -0.00113 0.00198 -0.04199 -0.04085 -1.10721 - D14 0.90166 0.00087 0.00183 -0.01444 -0.01304 0.88861 - Item Value Threshold Converged? - Maximum Force 0.006641 0.002500 NO - RMS Force 0.002036 0.001667 NO - Maximum Displacement 0.388014 0.010000 NO - RMS Displacement 0.104050 0.006667 NO - Predicted change in Energy=-7.466539D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:42:20 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.654888 -0.584396 -0.121298 - 2 8 0 1.859476 0.195857 -0.867660 - 3 6 0 -1.544203 -0.432812 0.082754 - 4 6 0 -0.372851 0.528090 0.047828 - 5 1 0 -2.423355 0.046213 0.512388 - 6 1 0 -1.326045 -1.311656 0.684009 - 7 1 0 -1.809091 -0.772189 -0.915451 - 8 1 0 -0.082131 0.874462 1.038434 - 9 1 0 -0.561448 1.397387 -0.577785 - 10 1 0 3.026823 0.017747 0.537456 - 11 1 0 0.577837 0.041195 -0.420577 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.341093 0.000000 - 3 C 4.206778 3.589365 0.000000 - 4 C 3.230083 2.435524 1.515460 0.000000 - 5 H 5.156334 4.502173 1.089476 2.156986 0.000000 - 6 H 4.126168 3.850690 1.086953 2.167480 1.754237 - 7 H 4.537957 3.794441 1.087086 2.163658 1.756652 - 8 H 3.311271 2.804199 2.181730 1.088941 2.538513 - 9 H 3.805346 2.718192 2.179851 1.087491 2.545751 - 10 H 0.966886 1.835422 4.615630 3.472459 5.450310 - 11 H 2.189766 1.366163 2.231833 1.166309 3.142865 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.755742 0.000000 - 8 H 2.540089 3.084075 0.000000 - 9 H 3.084744 2.525409 1.765038 0.000000 - 10 H 4.553708 5.110871 3.263515 4.002856 0.000000 - 11 H 2.583618 2.569809 1.805160 1.778184 2.629812 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 8.01D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.020815 -0.534960 0.091556 - 2 8 0 1.292158 0.481415 -0.392771 - 3 6 0 -2.177098 -0.406582 -0.149338 - 4 6 0 -1.038044 0.478243 0.315697 - 5 1 0 -3.112829 -0.111484 0.324247 - 6 1 0 -2.002476 -1.450575 0.097750 - 7 1 0 -2.317513 -0.340169 -1.225270 - 8 1 0 -0.871321 0.420774 1.390263 - 9 1 0 -1.180276 1.522127 0.046043 - 10 1 0 2.298143 -0.231656 0.966749 - 11 1 0 -0.026657 0.189376 -0.188217 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.1330659 2.5746299 2.4571219 - Leave Link 202 at Thu May 23 11:42:20 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 124.3605366458 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:42:20 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.14D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:42:20 2019, MaxMem= 671088640 cpu: 13.9 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:42:20 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23656.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999998 -0.001023 -0.001499 -0.000944 Ang= -0.23 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7560 S= 0.5030 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.632976876406 - Leave Link 401 at Thu May 23 11:42:21 2019, MaxMem= 671088640 cpu: 10.4 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.660896951661 - DIIS: error= 7.62D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.660896951661 IErMin= 1 ErrMin= 7.62D-03 - ErrMax= 7.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-02 BMatP= 5.58D-02 - IDIUse=3 WtCom= 9.24D-01 WtEn= 7.62D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.896 Goal= None Shift= 0.000 - Gap= 0.928 Goal= None Shift= 0.000 - GapD= 0.896 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.84D-04 MaxDP=1.60D-02 OVMax= 3.92D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.678987329061 Delta-E= -0.018090377400 Rises=F Damp=F - DIIS: error= 1.36D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.678987329061 IErMin= 2 ErrMin= 1.36D-03 - ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 5.58D-02 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 - Coeff-Com: -0.124D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.123D+00 0.112D+01 - Gap= 0.379 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=1.69D-04 MaxDP=6.39D-03 DE=-1.81D-02 OVMax= 2.06D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.679989770781 Delta-E= -0.001002441721 Rises=F Damp=F - DIIS: error= 1.02D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.679989770781 IErMin= 3 ErrMin= 1.02D-03 - ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-03 BMatP= 2.49D-03 - IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 - Coeff-Com: -0.882D-01 0.581D+00 0.508D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.873D-01 0.575D+00 0.513D+00 - Gap= 0.376 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=6.42D-05 MaxDP=2.51D-03 DE=-1.00D-03 OVMax= 8.00D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.680355671383 Delta-E= -0.000365900602 Rises=F Damp=F - DIIS: error= 3.67D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.680355671383 IErMin= 4 ErrMin= 3.67D-04 - ErrMax= 3.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-04 BMatP= 1.86D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03 - Coeff-Com: 0.404D-03-0.770D-01 0.184D+00 0.892D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.403D-03-0.767D-01 0.184D+00 0.893D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=4.61D-05 MaxDP=1.63D-03 DE=-3.66D-04 OVMax= 1.18D-02 - - Cycle 5 Pass 1 IDiag 1: - E= -230.680480661054 Delta-E= -0.000124989671 Rises=F Damp=F - DIIS: error= 2.17D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.680480661054 IErMin= 5 ErrMin= 2.17D-04 - ErrMax= 2.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-05 BMatP= 1.94D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 - Coeff-Com: 0.123D-01-0.115D+00 0.163D-01 0.385D+00 0.702D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.123D-01-0.115D+00 0.163D-01 0.384D+00 0.703D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=2.74D-05 MaxDP=9.92D-04 DE=-1.25D-04 OVMax= 6.68D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.680536010430 Delta-E= -0.000055349376 Rises=F Damp=F - DIIS: error= 1.85D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.680536010430 IErMin= 6 ErrMin= 1.85D-04 - ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 5.34D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 - Coeff-Com: -0.474D-02 0.804D-01-0.954D-01-0.600D+00-0.253D+00 0.187D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.473D-02 0.803D-01-0.952D-01-0.599D+00-0.253D+00 0.187D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=5.83D-05 MaxDP=2.30D-03 DE=-5.53D-05 OVMax= 1.65D-02 - - Cycle 7 Pass 1 IDiag 1: - E= -230.680615750260 Delta-E= -0.000079739830 Rises=F Damp=F - DIIS: error= 9.88D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.680615750260 IErMin= 7 ErrMin= 9.88D-05 - ErrMax= 9.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-06 BMatP= 2.09D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.727D-02 0.813D-01-0.311D-01-0.345D+00-0.457D+00 0.643D+00 - Coeff-Com: 0.112D+01 - Coeff: -0.727D-02 0.813D-01-0.311D-01-0.345D+00-0.457D+00 0.643D+00 - Coeff: 0.112D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=3.94D-05 MaxDP=1.55D-03 DE=-7.97D-05 OVMax= 1.06D-02 - - Cycle 8 Pass 1 IDiag 1: - E= -230.680642987010 Delta-E= -0.000027236749 Rises=F Damp=F - DIIS: error= 4.39D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.680642987010 IErMin= 8 ErrMin= 4.39D-05 - ErrMax= 4.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 8.14D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.708D-03-0.342D-02 0.284D-01 0.116D+00-0.610D-01-0.474D+00 - Coeff-Com: 0.291D+00 0.110D+01 - Coeff: -0.708D-03-0.342D-02 0.284D-01 0.116D+00-0.610D-01-0.474D+00 - Coeff: 0.291D+00 0.110D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.11D-05 MaxDP=8.54D-04 DE=-2.72D-05 OVMax= 5.82D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.680648495674 Delta-E= -0.000005508664 Rises=F Damp=F - DIIS: error= 1.37D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.680648495674 IErMin= 9 ErrMin= 1.37D-05 - ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 1.78D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.944D-03-0.126D-01 0.724D-02 0.546D-01 0.648D-01-0.136D+00 - Coeff-Com: -0.161D+00 0.113D+00 0.107D+01 - Coeff: 0.944D-03-0.126D-01 0.724D-02 0.546D-01 0.648D-01-0.136D+00 - Coeff: -0.161D+00 0.113D+00 0.107D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=5.99D-06 MaxDP=2.40D-04 DE=-5.51D-06 OVMax= 1.61D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.680648864244 Delta-E= -0.000000368571 Rises=F Damp=F - DIIS: error= 2.46D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.680648864244 IErMin=10 ErrMin= 2.46D-06 - ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-09 BMatP= 1.68D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.376D-05 0.741D-03-0.258D-02-0.940D-02 0.407D-02 0.350D-01 - Coeff-Com: -0.162D-01-0.870D-01-0.388D-02 0.108D+01 - Coeff: 0.376D-05 0.741D-03-0.258D-02-0.940D-02 0.407D-02 0.350D-01 - Coeff: -0.162D-01-0.870D-01-0.388D-02 0.108D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=7.24D-07 MaxDP=2.44D-05 DE=-3.69D-07 OVMax= 1.77D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.680648872456 Delta-E= -0.000000008212 Rises=F Damp=F - DIIS: error= 9.15D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.680648872456 IErMin=11 ErrMin= 9.15D-07 - ErrMax= 9.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-10 BMatP= 8.23D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.572D-04 0.826D-03-0.639D-03-0.344D-02-0.492D-02 0.118D-01 - Coeff-Com: 0.771D-02-0.138D-01-0.582D-01 0.722D-01 0.989D+00 - Coeff: -0.572D-04 0.826D-03-0.639D-03-0.344D-02-0.492D-02 0.118D-01 - Coeff: 0.771D-02-0.138D-01-0.582D-01 0.722D-01 0.989D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=1.11D-07 MaxDP=3.32D-06 DE=-8.21D-09 OVMax= 1.55D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.680648873015 Delta-E= -0.000000000558 Rises=F Damp=F - DIIS: error= 3.75D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.680648873015 IErMin=12 ErrMin= 3.75D-07 - ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 8.74D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.260D-05-0.116D-03 0.229D-03 0.120D-02-0.656D-03-0.326D-02 - Coeff-Com: 0.844D-03 0.923D-02 0.188D-02-0.123D+00 0.121D-02 0.111D+01 - Coeff: 0.260D-05-0.116D-03 0.229D-03 0.120D-02-0.656D-03-0.326D-02 - Coeff: 0.844D-03 0.923D-02 0.188D-02-0.123D+00 0.121D-02 0.111D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=4.98D-08 MaxDP=2.08D-06 DE=-5.58D-10 OVMax= 8.97D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.680648873123 Delta-E= -0.000000000109 Rises=F Damp=F - DIIS: error= 1.32D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.680648873123 IErMin=13 ErrMin= 1.32D-07 - ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 1.25D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.619D-05-0.730D-04-0.163D-04 0.249D-03 0.734D-03-0.800D-03 - Coeff-Com: -0.113D-02 0.509D-03 0.551D-02 0.107D-01-0.125D+00-0.188D+00 - Coeff-Com: 0.130D+01 - Coeff: 0.619D-05-0.730D-04-0.163D-04 0.249D-03 0.734D-03-0.800D-03 - Coeff: -0.113D-02 0.509D-03 0.551D-02 0.107D-01-0.125D+00-0.188D+00 - Coeff: 0.130D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=2.25D-08 MaxDP=1.09D-06 DE=-1.09D-10 OVMax= 4.44D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.680648873142 Delta-E= -0.000000000018 Rises=F Damp=F - DIIS: error= 4.36D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.680648873142 IErMin=14 ErrMin= 4.36D-08 - ErrMax= 4.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-12 BMatP= 2.01D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.188D-06 0.661D-05-0.355D-04-0.787D-04 0.115D-03 0.245D-03 - Coeff-Com: -0.261D-03-0.813D-03 0.703D-03 0.158D-01-0.132D-01-0.152D+00 - Coeff-Com: 0.135D+00 0.101D+01 - Coeff: 0.188D-06 0.661D-05-0.355D-04-0.787D-04 0.115D-03 0.245D-03 - Coeff: -0.261D-03-0.813D-03 0.703D-03 0.158D-01-0.132D-01-0.152D+00 - Coeff: 0.135D+00 0.101D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=6.28D-09 MaxDP=2.37D-07 DE=-1.83D-11 OVMax= 9.28D-07 - - SCF Done: E(UM062X) = -230.680648873 A.U. after 14 cycles - NFock= 14 Conv=0.63D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7560 S= 0.5030 - = 0.000000000000E+00 - KE= 2.295720030910D+02 PE=-7.898916784402D+02 EE= 2.052784898303D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7560, after 0.7500 - Leave Link 502 at Thu May 23 11:42:41 2019, MaxMem= 671088640 cpu: 130.0 elap: 19.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:42:41 2019, MaxMem= 671088640 cpu: 4.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:42:41 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:42:44 2019, MaxMem= 671088640 cpu: 53.4 elap: 2.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.16648752D-01 1.15007607D-02 7.06679727D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000011644 -0.000921219 0.000493916 - 2 8 0.034353850 -0.000305448 -0.015177857 - 3 6 -0.000464990 0.001091811 0.000169208 - 4 6 0.001661249 -0.006502554 -0.001048010 - 5 1 -0.001295570 0.000292976 0.000239741 - 6 1 0.000703512 -0.001200734 0.001076054 - 7 1 -0.000072010 -0.000337257 -0.001383732 - 8 1 0.000053977 -0.000296917 0.000914190 - 9 1 -0.000751553 0.001059227 -0.000880327 - 10 1 0.001365067 0.000547027 0.001432145 - 11 1 -0.035565177 0.006573087 0.014164670 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.035565177 RMS 0.009506929 - Leave Link 716 at Thu May 23 11:42:44 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.037818784 RMS 0.006468226 - Search for a local minimum. - Step number 3 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .83930D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 3 - DE= -9.20D-04 DEPred=-7.47D-04 R= 1.23D+00 - TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 8.4853D-01 8.4186D-01 - Trust test= 1.23D+00 RLast= 2.81D-01 DXMaxT set to 8.42D-01 - ITU= 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00148 0.00231 0.00534 0.02324 0.04715 - Eigenvalues --- 0.04995 0.05562 0.05638 0.11169 0.13845 - Eigenvalues --- 0.14040 0.16000 0.16000 0.16000 0.16901 - Eigenvalues --- 0.18467 0.31017 0.32518 0.32579 0.32601 - Eigenvalues --- 0.32818 0.36508 0.51502 0.604141000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-8.12947908D-04 EMin= 1.48056955D-03 - Quartic linear search produced a step of 0.31732. - Iteration 1 RMS(Cart)= 0.11216735 RMS(Int)= 0.06240719 - Iteration 2 RMS(Cart)= 0.08793958 RMS(Int)= 0.02924582 - Iteration 3 RMS(Cart)= 0.07479572 RMS(Int)= 0.00462477 - Iteration 4 RMS(Cart)= 0.00496966 RMS(Int)= 0.00016940 - Iteration 5 RMS(Cart)= 0.00002770 RMS(Int)= 0.00016912 - Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016912 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 8.82D-01 DCOld= 1.00D+10 DXMaxT= 8.42D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53430 0.00205 0.00415 0.00818 0.01234 2.54664 - R2 1.82715 0.00182 -0.00241 0.00060 -0.00181 1.82534 - R3 2.58167 0.03782 0.00000 0.00000 0.00000 2.58167 - R4 2.86380 0.00100 -0.00193 0.00297 0.00104 2.86485 - R5 2.05881 0.00126 -0.00014 0.00182 0.00167 2.06048 - R6 2.05404 0.00172 -0.00178 0.00272 0.00093 2.05498 - R7 2.05429 0.00140 -0.00152 0.00166 0.00014 2.05443 - R8 2.05780 0.00077 -0.00357 -0.00101 -0.00459 2.05321 - R9 2.05506 0.00146 -0.00221 0.00169 -0.00052 2.05455 - R10 2.20401 -0.00270 0.00000 0.00000 0.00000 2.20401 - A1 1.81832 0.00156 -0.01049 0.00785 -0.00264 1.81568 - A2 1.88433 -0.00002 0.00643 0.00567 0.01210 1.89642 - A3 1.93266 0.00083 0.00584 0.00977 0.01561 1.94827 - A4 1.95011 -0.00062 -0.00036 -0.00249 -0.00286 1.94725 - A5 1.94456 -0.00048 -0.00115 -0.00250 -0.00366 1.94090 - A6 1.87478 0.00003 -0.00244 -0.00131 -0.00377 1.87101 - A7 1.87837 -0.00012 -0.00204 -0.00277 -0.00480 1.87357 - A8 1.88012 0.00039 -0.00010 -0.00094 -0.00107 1.87906 - A9 1.96825 -0.00018 0.00245 0.00154 0.00430 1.97255 - A10 1.96715 -0.00042 0.00254 0.00018 0.00232 1.96947 - A11 1.95475 -0.00047 -0.02127 -0.02362 -0.04503 1.90972 - A12 1.89164 0.00037 0.00274 0.00431 0.00684 1.89848 - A13 1.85513 0.00026 0.01474 0.01418 0.02896 1.88409 - A14 1.81731 0.00054 0.00006 0.00490 0.00441 1.82172 - A15 2.58462 0.01299 -0.00000 0.00000 0.00000 2.58462 - D1 -1.71535 -0.00053 -0.02044 -0.03490 -0.05534 -1.77069 - D2 2.07068 -0.00134 -0.07619 -0.48644 -0.56263 1.50805 - D3 1.06184 0.00013 0.00454 0.01316 0.01770 1.07953 - D4 -1.08710 0.00011 -0.00284 0.00609 0.00335 -1.08375 - D5 -3.12958 0.00001 0.01029 0.01570 0.02591 -3.10367 - D6 -1.02729 -0.00005 0.00393 0.00988 0.01380 -1.01349 - D7 3.10696 -0.00007 -0.00345 0.00281 -0.00054 3.10642 - D8 1.06448 -0.00017 0.00968 0.01242 0.02202 1.08649 - D9 -3.13136 0.00022 0.00512 0.01455 0.01965 -3.11171 - D10 1.00289 0.00019 -0.00227 0.00748 0.00530 1.00819 - D11 -1.03959 0.00010 0.01086 0.01708 0.02786 -1.01173 - D12 3.01921 -0.00032 -0.01343 -0.10865 -0.12161 2.89761 - D13 -1.10721 -0.00065 -0.01296 -0.11174 -0.12516 -1.23237 - D14 0.88861 0.00010 -0.00414 -0.09899 -0.10314 0.78547 - Item Value Threshold Converged? - Maximum Force 0.002049 0.002500 YES - RMS Force 0.000839 0.001667 YES - Maximum Displacement 0.881874 0.010000 NO - RMS Displacement 0.267584 0.006667 NO - Predicted change in Energy=-6.519006D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:42:44 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.688419 -0.392249 0.082849 - 2 8 0 1.810762 -0.170542 -0.915473 - 3 6 0 -1.595721 -0.384428 0.048308 - 4 6 0 -0.314175 0.422608 0.116318 - 5 1 0 -2.435551 0.157562 0.483989 - 6 1 0 -1.505232 -1.324510 0.587379 - 7 1 0 -1.859211 -0.618038 -0.980239 - 8 1 0 -0.007171 0.647438 1.134016 - 9 1 0 -0.370135 1.351653 -0.445633 - 10 1 0 3.040505 0.484414 0.284128 - 11 1 0 0.547409 -0.174007 -0.395542 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.347621 0.000000 - 3 C 4.284286 3.546653 0.000000 - 4 C 3.111380 2.435524 1.516011 0.000000 - 5 H 5.168973 4.483004 1.090360 2.169255 0.000000 - 6 H 4.325548 3.819165 1.087447 2.166318 1.752918 - 7 H 4.675690 3.697723 1.087158 2.161601 1.754334 - 8 H 3.074428 2.859087 2.183346 1.086513 2.561161 - 9 H 3.560230 2.700766 2.181746 1.087219 2.560468 - 10 H 0.965928 1.838553 4.722827 3.359444 5.489442 - 11 H 2.204634 1.366163 2.198701 1.166309 3.127549 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.755514 0.000000 - 8 H 2.536056 3.082460 0.000000 - 9 H 3.085030 2.526428 1.767188 0.000000 - 10 H 4.901826 5.178924 3.168156 3.594039 0.000000 - 11 H 2.550123 2.516119 1.822602 1.781021 2.666645 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.92D+00 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.040122 0.248213 0.397610 - 2 8 0 1.246498 -0.613156 -0.268940 - 3 6 0 -2.224628 -0.145858 0.289329 - 4 6 0 -0.970772 0.389069 -0.373987 - 5 1 0 -3.109779 0.414027 -0.013856 - 6 1 0 -2.160836 -0.084383 1.373161 - 7 1 0 -2.394341 -1.187263 0.027442 - 8 1 0 -0.756602 1.420599 -0.108303 - 9 1 0 -0.997982 0.305247 -1.457628 - 10 1 0 2.355277 0.853334 -0.286146 - 11 1 0 -0.056299 -0.261283 -0.056089 - --------------------------------------------------------------------- - Rotational constants (GHZ): 21.0381537 2.5400296 2.4940588 - Leave Link 202 at Thu May 23 11:42:44 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 124.6591616042 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:42:44 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.13D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:42:44 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:42:44 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23656.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.687717 0.725932 -0.000909 0.008166 Ang= 93.10 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7561 S= 0.5031 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.632494267918 - Leave Link 401 at Thu May 23 11:42:45 2019, MaxMem= 671088640 cpu: 15.5 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.566768844044 - DIIS: error= 1.80D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.566768844044 IErMin= 1 ErrMin= 1.80D-02 - ErrMax= 1.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-01 BMatP= 3.03D-01 - IDIUse=3 WtCom= 8.20D-01 WtEn= 1.80D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=2.17D-03 MaxDP=5.96D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 1 IDiag 1: - E= -230.506564302318 Delta-E= 0.060204541726 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 3.87D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -230.566768844044 IErMin= 1 ErrMin= 1.80D-02 - ErrMax= 3.87D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.82D-01 BMatP= 3.03D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.729D+00 0.271D+00 - Coeff: 0.729D+00 0.271D+00 - Gap= 0.434 Goal= None Shift= 0.000 - Gap= 0.266 Goal= None Shift= 0.000 - RMSDP=1.30D-03 MaxDP=3.51D-02 DE= 6.02D-02 OVMax= 2.40D-01 - - Cycle 3 Pass 1 IDiag 1: - E= -230.665842694220 Delta-E= -0.159278391902 Rises=F Damp=F - DIIS: error= 9.72D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.665842694220 IErMin= 3 ErrMin= 9.72D-03 - ErrMax= 9.72D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.07D-02 BMatP= 3.03D-01 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.516D-01 0.187D+00 0.865D+00 - Coeff: -0.516D-01 0.187D+00 0.865D+00 - Gap= 0.383 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=4.66D-04 MaxDP=1.28D-02 DE=-1.59D-01 OVMax= 6.07D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -230.679386659860 Delta-E= -0.013543965640 Rises=F Damp=F - DIIS: error= 2.01D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.679386659860 IErMin= 4 ErrMin= 2.01D-03 - ErrMax= 2.01D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.58D-03 BMatP= 5.07D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.367D-01 0.361D-01 0.279D+00 0.722D+00 - Coeff: -0.367D-01 0.361D-01 0.279D+00 0.722D+00 - Gap= 0.375 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=1.16D-04 MaxDP=4.58D-03 DE=-1.35D-02 OVMax= 1.80D-02 - - Cycle 5 Pass 1 IDiag 1: - E= -230.680138973370 Delta-E= -0.000752313509 Rises=F Damp=F - DIIS: error= 1.35D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.680138973370 IErMin= 5 ErrMin= 1.35D-03 - ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.22D-03 BMatP= 4.58D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.124D-01-0.461D-02 0.529D-01 0.440D+00 0.524D+00 - Coeff: -0.124D-01-0.461D-02 0.529D-01 0.440D+00 0.524D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=5.64D-05 MaxDP=2.02D-03 DE=-7.52D-04 OVMax= 5.26D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.680542979558 Delta-E= -0.000404006188 Rises=F Damp=F - DIIS: error= 3.07D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.680542979558 IErMin= 6 ErrMin= 3.07D-04 - ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.30D-05 BMatP= 2.22D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.149D-02-0.438D-02-0.332D-01-0.274D-01 0.435D-01 0.102D+01 - Coeff: 0.149D-02-0.438D-02-0.332D-01-0.274D-01 0.435D-01 0.102D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=3.74D-05 MaxDP=1.60D-03 DE=-4.04D-04 OVMax= 7.13D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.680622924363 Delta-E= -0.000079944805 Rises=F Damp=F - DIIS: error= 1.70D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.680622924363 IErMin= 7 ErrMin= 1.70D-04 - ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.34D-05 BMatP= 7.30D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.194D-02 0.100D-02-0.715D-02-0.631D-01-0.115D+00-0.239D-02 - Coeff-Com: 0.118D+01 - Coeff: 0.194D-02 0.100D-02-0.715D-02-0.631D-01-0.115D+00-0.239D-02 - Coeff: 0.118D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=2.99D-05 MaxDP=1.14D-03 DE=-7.99D-05 OVMax= 6.78D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.680663663200 Delta-E= -0.000040738837 Rises=F Damp=F - DIIS: error= 1.10D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.680663663200 IErMin= 8 ErrMin= 1.10D-04 - ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.18D-06 BMatP= 2.34D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.555D-04 0.860D-03 0.588D-02 0.977D-03-0.281D-01-0.205D+00 - Coeff-Com: 0.830D-01 0.114D+01 - Coeff: 0.555D-04 0.860D-03 0.588D-02 0.977D-03-0.281D-01-0.205D+00 - Coeff: 0.830D-01 0.114D+01 - Gap= 0.379 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=2.19D-05 MaxDP=8.74D-04 DE=-4.07D-05 OVMax= 5.28D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.680683047679 Delta-E= -0.000019384479 Rises=F Damp=F - DIIS: error= 8.03D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.680683047679 IErMin= 9 ErrMin= 8.03D-05 - ErrMax= 8.03D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.90D-06 BMatP= 8.18D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.932D-03-0.301D-03 0.540D-02 0.328D-01 0.526D-01-0.560D-01 - Coeff-Com: -0.622D+00 0.370D+00 0.122D+01 - Coeff: -0.932D-03-0.301D-03 0.540D-02 0.328D-01 0.526D-01-0.560D-01 - Coeff: -0.622D+00 0.370D+00 0.122D+01 - Gap= 0.379 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=2.28D-05 MaxDP=9.97D-04 DE=-1.94D-05 OVMax= 5.66D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.680695417881 Delta-E= -0.000012370203 Rises=F Damp=F - DIIS: error= 4.03D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.680695417881 IErMin=10 ErrMin= 4.03D-05 - ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-06 BMatP= 3.90D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.595D-04-0.103D-06-0.224D-02-0.838D-02 0.274D-02 0.741D-01 - Coeff-Com: 0.962D-01-0.420D+00-0.310D+00 0.157D+01 - Coeff: -0.595D-04-0.103D-06-0.224D-02-0.838D-02 0.274D-02 0.741D-01 - Coeff: 0.962D-01-0.420D+00-0.310D+00 0.157D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=1.53D-05 MaxDP=7.02D-04 DE=-1.24D-05 OVMax= 4.20D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -230.680699523446 Delta-E= -0.000004105565 Rises=F Damp=F - DIIS: error= 1.57D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.680699523446 IErMin=11 ErrMin= 1.57D-05 - ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.99D-07 BMatP= 1.06D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.357D-03-0.271D-04-0.323D-02-0.159D-01-0.151D-01 0.542D-01 - Coeff-Com: 0.248D+00-0.298D+00-0.547D+00 0.662D+00 0.915D+00 - Coeff: 0.357D-03-0.271D-04-0.323D-02-0.159D-01-0.151D-01 0.542D-01 - Coeff: 0.248D+00-0.298D+00-0.547D+00 0.662D+00 0.915D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=6.83D-06 MaxDP=3.17D-04 DE=-4.11D-06 OVMax= 1.85D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -230.680700304718 Delta-E= -0.000000781272 Rises=F Damp=F - DIIS: error= 6.74D-06 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.680700304718 IErMin=12 ErrMin= 6.74D-06 - ErrMax= 6.74D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.79D-08 BMatP= 3.99D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.667D-05 0.389D-04 0.631D-03 0.114D-02-0.637D-03-0.214D-01 - Coeff-Com: -0.160D-01 0.121D+00 0.476D-01-0.423D+00 0.607D-01 0.123D+01 - Coeff: -0.667D-05 0.389D-04 0.631D-03 0.114D-02-0.637D-03-0.214D-01 - Coeff: -0.160D-01 0.121D+00 0.476D-01-0.423D+00 0.607D-01 0.123D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=2.91D-06 MaxDP=1.22D-04 DE=-7.81D-07 OVMax= 8.63D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -230.680700421842 Delta-E= -0.000000117124 Rises=F Damp=F - DIIS: error= 3.24D-06 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.680700421842 IErMin=13 ErrMin= 3.24D-06 - ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.01D-09 BMatP= 5.79D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.390D-04-0.173D-05 0.501D-03 0.205D-02 0.237D-02-0.907D-02 - Coeff-Com: -0.365D-01 0.534D-01 0.737D-01-0.116D+00-0.140D+00 0.154D+00 - Coeff-Com: 0.102D+01 - Coeff: -0.390D-04-0.173D-05 0.501D-03 0.205D-02 0.237D-02-0.907D-02 - Coeff: -0.365D-01 0.534D-01 0.737D-01-0.116D+00-0.140D+00 0.154D+00 - Coeff: 0.102D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=5.55D-07 MaxDP=1.75D-05 DE=-1.17D-07 OVMax= 1.55D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -230.680700428207 Delta-E= -0.000000006365 Rises=F Damp=F - DIIS: error= 8.33D-07 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.680700428207 IErMin=14 ErrMin= 8.33D-07 - ErrMax= 8.33D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.83D-10 BMatP= 7.01D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.187D-05-0.181D-05-0.888D-04-0.350D-03-0.523D-04 0.315D-02 - Coeff-Com: 0.450D-02-0.163D-01-0.131D-01 0.608D-01-0.988D-02-0.145D+00 - Coeff-Com: -0.111D+00 0.123D+01 - Coeff: 0.187D-05-0.181D-05-0.888D-04-0.350D-03-0.523D-04 0.315D-02 - Coeff: 0.450D-02-0.163D-01-0.131D-01 0.608D-01-0.988D-02-0.145D+00 - Coeff: -0.111D+00 0.123D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=1.75D-07 MaxDP=4.31D-06 DE=-6.36D-09 OVMax= 4.31D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -230.680700428799 Delta-E= -0.000000000592 Rises=F Damp=F - DIIS: error= 2.01D-07 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -230.680700428799 IErMin=15 ErrMin= 2.01D-07 - ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.86D-11 BMatP= 5.83D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.206D-05 0.552D-07-0.327D-04-0.133D-03-0.190D-03 0.644D-03 - Coeff-Com: 0.226D-02-0.345D-02-0.486D-02 0.823D-02 0.883D-02-0.128D-01 - Coeff-Com: -0.544D-01 0.903D-03 0.106D+01 - Coeff: 0.206D-05 0.552D-07-0.327D-04-0.133D-03-0.190D-03 0.644D-03 - Coeff: 0.226D-02-0.345D-02-0.486D-02 0.823D-02 0.883D-02-0.128D-01 - Coeff: -0.544D-01 0.903D-03 0.106D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=2.85D-08 MaxDP=9.54D-07 DE=-5.92D-10 OVMax= 4.27D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -230.680700428828 Delta-E= -0.000000000028 Rises=F Damp=F - DIIS: error= 6.98D-08 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -230.680700428828 IErMin=16 ErrMin= 6.98D-08 - ErrMax= 6.98D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.36D-12 BMatP= 3.86D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.277D-06 0.120D-06 0.103D-04 0.439D-04 0.225D-05-0.334D-03 - Coeff-Com: -0.500D-03 0.168D-02 0.133D-02-0.585D-02 0.451D-03 0.151D-01 - Coeff-Com: 0.188D-01-0.152D+00-0.287D-01 0.115D+01 - Coeff: -0.277D-06 0.120D-06 0.103D-04 0.439D-04 0.225D-05-0.334D-03 - Coeff: -0.500D-03 0.168D-02 0.133D-02-0.585D-02 0.451D-03 0.151D-01 - Coeff: 0.188D-01-0.152D+00-0.287D-01 0.115D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=1.24D-08 MaxDP=4.04D-07 DE=-2.84D-11 OVMax= 1.46D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -230.680700428834 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 2.56D-08 at cycle 17 NSaved= 17. - NSaved=17 IEnMin=17 EnMin= -230.680700428834 IErMin=17 ErrMin= 2.56D-08 - ErrMax= 2.56D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.81D-13 BMatP= 5.36D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.181D-06 0.244D-07 0.224D-05 0.831D-05 0.166D-04-0.242D-04 - Coeff-Com: -0.137D-03 0.108D-03 0.262D-03 0.213D-03-0.164D-02-0.687D-03 - Coeff-Com: 0.519D-02 0.209D-01-0.127D+00-0.139D+00 0.124D+01 - Coeff: -0.181D-06 0.244D-07 0.224D-05 0.831D-05 0.166D-04-0.242D-04 - Coeff: -0.137D-03 0.108D-03 0.262D-03 0.213D-03-0.164D-02-0.687D-03 - Coeff: 0.519D-02 0.209D-01-0.127D+00-0.139D+00 0.124D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=4.67D-09 MaxDP=1.81D-07 DE=-5.91D-12 OVMax= 7.03D-07 - - SCF Done: E(UM062X) = -230.680700429 A.U. after 17 cycles - NFock= 17 Conv=0.47D-08 -V/T= 2.0049 - = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5030 - = 0.000000000000E+00 - KE= 2.295603055648D+02 PE=-7.904903568796D+02 EE= 2.055901892818D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7559, after 0.7500 - Leave Link 502 at Thu May 23 11:43:07 2019, MaxMem= 671088640 cpu: 152.3 elap: 22.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:43:08 2019, MaxMem= 671088640 cpu: 4.2 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:43:08 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:43:11 2019, MaxMem= 671088640 cpu: 63.7 elap: 3.2 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.40060822D-01 5.97624816D-01-3.40889640D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.003325630 -0.001326805 -0.003263318 - 2 8 0.036730054 -0.005941271 -0.013138229 - 3 6 -0.002121331 0.000833022 0.002118423 - 4 6 -0.002557234 -0.006810974 -0.006588958 - 5 1 -0.000344416 0.000888403 0.000121354 - 6 1 0.000712250 -0.001080346 0.000521478 - 7 1 -0.000037589 -0.000134312 -0.001574527 - 8 1 0.002098921 -0.001348242 0.001939626 - 9 1 -0.001687104 0.001491499 -0.000156222 - 10 1 0.000419258 0.002002420 0.001043439 - 11 1 -0.029887178 0.011426606 0.018976934 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.036730054 RMS 0.009686229 - Leave Link 716 at Thu May 23 11:43:11 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.037140628 RMS 0.006450013 - Search for a local minimum. - Step number 4 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .14229D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 3 4 - DE= -5.16D-05 DEPred=-6.52D-04 R= 7.91D-02 - Trust test= 7.91D-02 RLast= 6.06D-01 DXMaxT set to 4.21D-01 - ITU= -1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00207 0.00348 0.00533 0.02473 0.04964 - Eigenvalues --- 0.05497 0.05566 0.05585 0.10987 0.13790 - Eigenvalues --- 0.15197 0.16000 0.16000 0.16086 0.17141 - Eigenvalues --- 0.18290 0.30908 0.32560 0.32581 0.32621 - Eigenvalues --- 0.32878 0.35167 0.50632 0.616641000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-1.77320054D-04 EMin= 2.06737920D-03 - Quartic linear search produced a step of -0.49327. - Iteration 1 RMS(Cart)= 0.10130720 RMS(Int)= 0.00836130 - Iteration 2 RMS(Cart)= 0.01005319 RMS(Int)= 0.00006917 - Iteration 3 RMS(Cart)= 0.00010101 RMS(Int)= 0.00004580 - Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004580 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.86D-01 DCOld= 1.00D+10 DXMaxT= 4.21D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.54664 -0.00371 -0.00608 -0.00039 -0.00648 2.54016 - R2 1.82534 0.00220 0.00089 0.00302 0.00391 1.82925 - R3 2.58167 0.03714 -0.00000 0.00000 0.00000 2.58167 - R4 2.86485 0.00120 -0.00051 0.00301 0.00250 2.86735 - R5 2.06048 0.00076 -0.00082 0.00244 0.00161 2.06209 - R6 2.05498 0.00127 -0.00046 0.00352 0.00306 2.05804 - R7 2.05443 0.00151 -0.00007 0.00350 0.00343 2.05786 - R8 2.05321 0.00213 0.00226 0.00330 0.00556 2.05877 - R9 2.05455 0.00144 0.00025 0.00337 0.00363 2.05817 - R10 2.20401 -0.00182 0.00000 0.00000 0.00000 2.20401 - A1 1.81568 0.00028 0.00130 0.00331 0.00461 1.82029 - A2 1.89642 -0.00201 -0.00597 -0.00457 -0.01053 1.88589 - A3 1.94827 -0.00045 -0.00770 0.00245 -0.00525 1.94302 - A4 1.94725 -0.00058 0.00141 -0.00301 -0.00159 1.94565 - A5 1.94090 -0.00036 0.00181 -0.00280 -0.00099 1.93991 - A6 1.87101 0.00070 0.00186 0.00255 0.00440 1.87542 - A7 1.87357 0.00037 0.00237 0.00003 0.00239 1.87596 - A8 1.87906 0.00041 0.00053 0.00103 0.00157 1.88062 - A9 1.97255 -0.00050 -0.00212 -0.00609 -0.00819 1.96436 - A10 1.96947 -0.00163 -0.00114 -0.00146 -0.00273 1.96675 - A11 1.90972 0.00365 0.02221 0.00454 0.02675 1.93647 - A12 1.89848 0.00096 -0.00337 0.00390 0.00059 1.89907 - A13 1.88409 -0.00308 -0.01429 -0.01153 -0.02571 1.85838 - A14 1.82172 0.00060 -0.00218 0.01147 0.00928 1.83100 - A15 2.58462 0.01292 0.00000 0.00000 0.00000 2.58462 - D1 -1.77069 0.00114 0.02730 0.00995 0.03725 -1.73344 - D2 1.50805 0.00020 0.27753 -0.13099 0.14654 1.65459 - D3 1.07953 0.00053 -0.00873 0.01152 0.00282 1.08235 - D4 -1.08375 0.00093 -0.00165 0.01227 0.01061 -1.07314 - D5 -3.10367 -0.00117 -0.01278 -0.00394 -0.01674 -3.12042 - D6 -1.01349 0.00034 -0.00681 0.00867 0.00188 -1.01161 - D7 3.10642 0.00074 0.00027 0.00941 0.00967 3.11609 - D8 1.08649 -0.00135 -0.01086 -0.00680 -0.01768 1.06881 - D9 -3.11171 0.00046 -0.00969 0.01131 0.00165 -3.11006 - D10 1.00819 0.00085 -0.00262 0.01206 0.00944 1.01763 - D11 -1.01173 -0.00124 -0.01374 -0.00416 -0.01792 -1.02965 - D12 2.89761 0.00054 0.05998 0.04189 0.10196 2.99957 - D13 -1.23237 0.00022 0.06174 0.02990 0.09173 -1.14064 - D14 0.78547 0.00025 0.05088 0.03480 0.08550 0.87098 - Item Value Threshold Converged? - Maximum Force 0.003709 0.002500 NO - RMS Force 0.001423 0.001667 YES - Maximum Displacement 0.285543 0.010000 NO - RMS Displacement 0.105204 0.006667 NO - Predicted change in Energy=-2.535519D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:43:11 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.663878 -0.476100 0.039099 - 2 8 0 1.836868 -0.043323 -0.928173 - 3 6 0 -1.578584 -0.400880 0.067299 - 4 6 0 -0.328950 0.459767 0.065765 - 5 1 0 -2.419356 0.121052 0.527120 - 6 1 0 -1.425272 -1.325494 0.621962 - 7 1 0 -1.873633 -0.666956 -0.946611 - 8 1 0 0.004852 0.713453 1.071317 - 9 1 0 -0.452546 1.378784 -0.505508 - 10 1 0 3.013486 0.334994 0.435231 - 11 1 0 0.559156 -0.095397 -0.447401 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.344194 0.000000 - 3 C 4.243223 3.575490 0.000000 - 4 C 3.135853 2.435524 1.517334 0.000000 - 5 H 5.141403 4.501149 1.091213 2.167343 0.000000 - 6 H 4.216912 3.832550 1.089067 2.167587 1.757753 - 7 H 4.647263 3.762589 1.088974 2.163436 1.758025 - 8 H 3.090458 2.815485 2.181068 1.089457 2.554187 - 9 H 3.667328 2.728086 2.182493 1.089138 2.552754 - 10 H 0.967998 1.840224 4.665190 3.365108 5.437829 - 11 H 2.193507 1.366163 2.219948 1.166309 3.141349 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759295 0.000000 - 8 H 2.530707 3.083223 0.000000 - 9 H 3.087152 2.529647 1.771513 0.000000 - 10 H 4.742854 5.176613 3.098342 3.740036 0.000000 - 11 H 2.568001 2.548402 1.807760 1.788890 2.643485 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 1.57D+00 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.018204 0.507102 -0.000913 - 2 8 0 1.273823 -0.552840 0.358638 - 3 6 0 -2.208974 0.250429 0.263718 - 4 6 0 -0.987498 -0.241013 -0.490460 - 5 1 0 -3.102226 0.215963 -0.362108 - 6 1 0 -2.083896 1.279323 0.598083 - 7 1 0 -2.401314 -0.363220 1.142526 - 8 1 0 -0.755485 0.376414 -1.357565 - 9 1 0 -1.081306 -1.277290 -0.812255 - 10 1 0 2.308142 0.301189 -0.901221 - 11 1 0 -0.041301 -0.222969 0.191201 - --------------------------------------------------------------------- - Rotational constants (GHZ): 20.1440455 2.5467776 2.5031343 - Leave Link 202 at Thu May 23 11:43:11 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 124.5870551482 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:43:11 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.14D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:43:11 2019, MaxMem= 671088640 cpu: 4.1 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:43:11 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23656.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.844187 0.536042 -0.002476 -0.001236 Ang= 64.83 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5030 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.632126312779 - Leave Link 401 at Thu May 23 11:43:12 2019, MaxMem= 671088640 cpu: 9.3 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.665644634486 - DIIS: error= 5.80D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.665644634486 IErMin= 1 ErrMin= 5.80D-03 - ErrMax= 5.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-02 BMatP= 4.21D-02 - IDIUse=3 WtCom= 9.42D-01 WtEn= 5.80D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.898 Goal= None Shift= 0.000 - Gap= 0.925 Goal= None Shift= 0.000 - GapD= 0.898 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.26D-04 MaxDP=1.27D-02 OVMax= 3.73D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.679893124117 Delta-E= -0.014248489631 Rises=F Damp=F - DIIS: error= 1.13D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.679893124117 IErMin= 2 ErrMin= 1.13D-03 - ErrMax= 1.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-03 BMatP= 4.21D-02 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 - Coeff-Com: -0.133D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.131D+00 0.113D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=1.38D-04 MaxDP=4.35D-03 DE=-1.42D-02 OVMax= 1.43D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.680693115207 Delta-E= -0.000799991090 Rises=F Damp=F - DIIS: error= 9.64D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.680693115207 IErMin= 3 ErrMin= 9.64D-04 - ErrMax= 9.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 1.86D-03 - IDIUse=3 WtCom= 9.90D-01 WtEn= 9.64D-03 - Coeff-Com: -0.887D-01 0.566D+00 0.523D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.879D-01 0.560D+00 0.528D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.285 Goal= None Shift= 0.000 - RMSDP=4.87D-05 MaxDP=1.65D-03 DE=-8.00D-04 OVMax= 5.42D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.680903734433 Delta-E= -0.000210619225 Rises=F Damp=F - DIIS: error= 3.21D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.680903734433 IErMin= 4 ErrMin= 3.21D-04 - ErrMax= 3.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 1.21D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03 - Coeff-Com: -0.170D-04-0.838D-01 0.223D+00 0.860D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.169D-04-0.835D-01 0.223D+00 0.861D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=3.33D-05 MaxDP=1.28D-03 DE=-2.11D-04 OVMax= 6.55D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.680969049003 Delta-E= -0.000065314571 Rises=F Damp=F - DIIS: error= 1.31D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.680969049003 IErMin= 5 ErrMin= 1.31D-04 - ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 1.54D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 - Coeff-Com: 0.876D-02-0.766D-01-0.132D-02 0.201D+00 0.868D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.875D-02-0.765D-01-0.132D-02 0.201D+00 0.868D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=1.88D-05 MaxDP=9.08D-04 DE=-6.53D-05 OVMax= 4.87D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.680991181831 Delta-E= -0.000022132828 Rises=F Damp=F - DIIS: error= 1.05D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.680991181831 IErMin= 6 ErrMin= 1.05D-04 - ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-06 BMatP= 1.66D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 - Coeff-Com: 0.136D-02 0.960D-02-0.498D-01-0.180D+00 0.270D-01 0.119D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.136D-02 0.959D-02-0.497D-01-0.180D+00 0.270D-01 0.119D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=2.09D-05 MaxDP=8.42D-04 DE=-2.21D-05 OVMax= 5.44D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.681009852715 Delta-E= -0.000018670884 Rises=F Damp=F - DIIS: error= 6.89D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.681009852715 IErMin= 7 ErrMin= 6.89D-05 - ErrMax= 6.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-06 BMatP= 7.64D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.609D-02 0.597D-01-0.101D-01-0.195D+00-0.650D+00 0.391D+00 - Coeff-Com: 0.141D+01 - Coeff: -0.609D-02 0.597D-01-0.101D-01-0.195D+00-0.650D+00 0.391D+00 - Coeff: 0.141D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=2.88D-05 MaxDP=1.23D-03 DE=-1.87D-05 OVMax= 8.04D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.681025451053 Delta-E= -0.000015598339 Rises=F Damp=F - DIIS: error= 3.61D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.681025451053 IErMin= 8 ErrMin= 3.61D-05 - ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-07 BMatP= 3.97D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.886D-03 0.783D-03 0.127D-01 0.417D-01-0.642D-02-0.423D+00 - Coeff-Com: 0.484D-01 0.133D+01 - Coeff: -0.886D-03 0.783D-03 0.127D-01 0.417D-01-0.642D-02-0.423D+00 - Coeff: 0.484D-01 0.133D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=1.64D-05 MaxDP=6.92D-04 DE=-1.56D-05 OVMax= 4.46D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.681028992753 Delta-E= -0.000003541700 Rises=F Damp=F - DIIS: error= 2.24D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.681028992753 IErMin= 9 ErrMin= 2.24D-05 - ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-07 BMatP= 9.31D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.117D-02-0.150D-01 0.758D-02 0.641D-01 0.184D+00-0.294D+00 - Coeff-Com: -0.364D+00 0.590D+00 0.825D+00 - Coeff: 0.117D-02-0.150D-01 0.758D-02 0.641D-01 0.184D+00-0.294D+00 - Coeff: -0.364D+00 0.590D+00 0.825D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=5.49D-06 MaxDP=2.42D-04 DE=-3.54D-06 OVMax= 1.56D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.681029340616 Delta-E= -0.000000347862 Rises=F Damp=F - DIIS: error= 2.78D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.681029340616 IErMin=10 ErrMin= 2.78D-06 - ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 2.43D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.110D-03-0.499D-03-0.704D-03-0.334D-02 0.170D-01 0.182D-01 - Coeff-Com: -0.144D-01-0.116D+00 0.451D-01 0.105D+01 - Coeff: 0.110D-03-0.499D-03-0.704D-03-0.334D-02 0.170D-01 0.182D-01 - Coeff: -0.144D-01-0.116D+00 0.451D-01 0.105D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=8.37D-07 MaxDP=3.74D-05 DE=-3.48D-07 OVMax= 2.16D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.681029350718 Delta-E= -0.000000010103 Rises=F Damp=F - DIIS: error= 1.00D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.681029350718 IErMin=11 ErrMin= 1.00D-06 - ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-10 BMatP= 1.08D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.647D-04 0.991D-03-0.755D-03-0.530D-02-0.946D-02 0.235D-01 - Coeff-Com: 0.231D-01-0.624D-01-0.475D-01 0.173D+00 0.905D+00 - Coeff: -0.647D-04 0.991D-03-0.755D-03-0.530D-02-0.946D-02 0.235D-01 - Coeff: 0.231D-01-0.624D-01-0.475D-01 0.173D+00 0.905D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=1.20D-07 MaxDP=4.56D-06 DE=-1.01D-08 OVMax= 2.57D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.681029351136 Delta-E= -0.000000000418 Rises=F Damp=F - DIIS: error= 2.84D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.681029351136 IErMin=12 ErrMin= 2.84D-07 - ErrMax= 2.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-11 BMatP= 6.82D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.934D-05 0.681D-04-0.118D-04 0.653D-05-0.142D-02-0.408D-03 - Coeff-Com: 0.150D-02 0.645D-02-0.410D-02-0.806D-01 0.451D-01 0.103D+01 - Coeff: -0.934D-05 0.681D-04-0.118D-04 0.653D-05-0.142D-02-0.408D-03 - Coeff: 0.150D-02 0.645D-02-0.410D-02-0.806D-01 0.451D-01 0.103D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=3.85D-08 MaxDP=1.07D-06 DE=-4.18D-10 OVMax= 5.40D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.681029351192 Delta-E= -0.000000000055 Rises=F Damp=F - DIIS: error= 1.24D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.681029351192 IErMin=13 ErrMin= 1.24D-07 - ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 7.27D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.592D-05-0.109D-03 0.949D-04 0.695D-03 0.837D-03-0.314D-02 - Coeff-Com: -0.248D-02 0.937D-02 0.491D-02-0.414D-01-0.995D-01 0.252D+00 - Coeff-Com: 0.879D+00 - Coeff: 0.592D-05-0.109D-03 0.949D-04 0.695D-03 0.837D-03-0.314D-02 - Coeff: -0.248D-02 0.937D-02 0.491D-02-0.414D-01-0.995D-01 0.252D+00 - Coeff: 0.879D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=1.55D-08 MaxDP=5.23D-07 DE=-5.53D-11 OVMax= 2.14D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.681029351200 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 5.31D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.681029351200 IErMin=14 ErrMin= 5.31D-08 - ErrMax= 5.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-12 BMatP= 1.63D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.333D-05-0.393D-04 0.259D-04 0.171D-03 0.444D-03-0.658D-03 - Coeff-Com: -0.737D-03 0.739D-03 0.178D-02 0.767D-02-0.298D-01-0.168D+00 - Coeff-Com: 0.186D+00 0.100D+01 - Coeff: 0.333D-05-0.393D-04 0.259D-04 0.171D-03 0.444D-03-0.658D-03 - Coeff: -0.737D-03 0.739D-03 0.178D-02 0.767D-02-0.298D-01-0.168D+00 - Coeff: 0.186D+00 0.100D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=8.79D-09 MaxDP=3.13D-07 DE=-8.64D-12 OVMax= 1.43D-06 - - SCF Done: E(UM062X) = -230.681029351 A.U. after 14 cycles - NFock= 14 Conv=0.88D-08 -V/T= 2.0049 - = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5030 - = 0.000000000000E+00 - KE= 2.295458393449D+02 PE=-7.903253349373D+02 EE= 2.055114110930D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7559, after 0.7500 - Leave Link 502 at Thu May 23 11:43:31 2019, MaxMem= 671088640 cpu: 139.3 elap: 19.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:43:32 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:43:32 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:43:34 2019, MaxMem= 671088640 cpu: 53.6 elap: 2.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.20270453D-01 6.63902433D-02-6.98377896D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001039241 0.000477813 -0.001075012 - 2 8 0.035298724 -0.004154106 -0.013404028 - 3 6 -0.000509158 0.000150019 0.000537292 - 4 6 -0.001862049 -0.005929356 -0.002708421 - 5 1 0.000089263 -0.000029350 0.000007895 - 6 1 0.000283559 0.000019176 -0.000134929 - 7 1 -0.000183541 0.000049316 -0.000241781 - 8 1 0.001000127 -0.000451550 0.000364592 - 9 1 -0.000651057 0.000061067 0.000352453 - 10 1 0.000315161 0.000167672 0.000282369 - 11 1 -0.032741789 0.009639299 0.016019570 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.035298724 RMS 0.009399847 - Leave Link 716 at Thu May 23 11:43:34 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.037137901 RMS 0.006319509 - Search for a local minimum. - Step number 5 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .42340D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 3 4 5 - DE= -3.29D-04 DEPred=-2.54D-04 R= 1.30D+00 - TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 7.0792D-01 6.8453D-01 - Trust test= 1.30D+00 RLast= 2.28D-01 DXMaxT set to 6.85D-01 - ITU= 1 -1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00152 0.00327 0.00540 0.02547 0.04386 - Eigenvalues --- 0.05096 0.05573 0.05610 0.11126 0.13195 - Eigenvalues --- 0.14846 0.15922 0.16000 0.16132 0.16524 - Eigenvalues --- 0.18216 0.30953 0.32455 0.32578 0.32589 - Eigenvalues --- 0.32819 0.36223 0.50788 0.608471000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-2.26066018D-04 EMin= 1.51791800D-03 - Quartic linear search produced a step of 0.20171. - Iteration 1 RMS(Cart)= 0.05706066 RMS(Int)= 0.00657993 - Iteration 2 RMS(Cart)= 0.01561939 RMS(Int)= 0.00023152 - Iteration 3 RMS(Cart)= 0.00026584 RMS(Int)= 0.00004617 - Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00004617 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.53D-01 DCOld= 1.00D+10 DXMaxT= 6.85D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.54016 -0.00113 -0.00131 -0.00115 -0.00245 2.53771 - R2 1.82925 0.00041 0.00079 0.00141 0.00220 1.83145 - R3 2.58167 0.03714 -0.00000 0.00000 0.00000 2.58167 - R4 2.86735 0.00015 0.00050 0.00124 0.00174 2.86909 - R5 2.06209 -0.00008 0.00032 0.00027 0.00060 2.06269 - R6 2.05804 -0.00006 0.00062 0.00028 0.00090 2.05893 - R7 2.05786 0.00027 0.00069 0.00185 0.00255 2.06041 - R8 2.05877 0.00050 0.00112 0.00215 0.00327 2.06205 - R9 2.05817 -0.00003 0.00073 0.00015 0.00088 2.05905 - R10 2.20401 -0.00237 0.00000 0.00000 -0.00000 2.20401 - A1 1.82029 0.00050 0.00093 0.00322 0.00415 1.82444 - A2 1.88589 -0.00030 -0.00212 -0.00185 -0.00397 1.88192 - A3 1.94302 -0.00000 -0.00106 0.00306 0.00200 1.94502 - A4 1.94565 -0.00036 -0.00032 -0.00453 -0.00486 1.94080 - A5 1.93991 0.00012 -0.00020 0.00004 -0.00016 1.93975 - A6 1.87542 0.00020 0.00089 0.00179 0.00268 1.87810 - A7 1.87596 -0.00005 0.00048 -0.00115 -0.00067 1.87529 - A8 1.88062 0.00010 0.00032 0.00089 0.00120 1.88183 - A9 1.96436 0.00024 -0.00165 -0.00286 -0.00454 1.95982 - A10 1.96675 -0.00061 -0.00055 -0.00072 -0.00141 1.96533 - A11 1.93647 0.00079 0.00540 0.00064 0.00595 1.94241 - A12 1.89907 0.00022 0.00012 0.00431 0.00450 1.90357 - A13 1.85838 -0.00116 -0.00519 -0.01767 -0.02283 1.83555 - A14 1.83100 0.00049 0.00187 0.01669 0.01849 1.84949 - A15 2.58462 0.01289 0.00000 0.00000 0.00000 2.58462 - D1 -1.73344 -0.00002 0.00751 -0.00672 0.00080 -1.73265 - D2 1.65459 -0.00038 0.02956 -0.26682 -0.23726 1.41733 - D3 1.08235 0.00022 0.00057 0.00174 0.00231 1.08466 - D4 -1.07314 0.00021 0.00214 -0.00122 0.00093 -1.07221 - D5 -3.12042 -0.00055 -0.00338 -0.02224 -0.02563 3.13714 - D6 -1.01161 0.00021 0.00038 0.00046 0.00084 -1.01077 - D7 3.11609 0.00020 0.00195 -0.00250 -0.00054 3.11555 - D8 1.06881 -0.00056 -0.00357 -0.02353 -0.02710 1.04171 - D9 -3.11006 0.00024 0.00033 0.00237 0.00270 -3.10736 - D10 1.01763 0.00023 0.00190 -0.00059 0.00132 1.01895 - D11 -1.02965 -0.00053 -0.00361 -0.02162 -0.02524 -1.05489 - D12 2.99957 0.00016 0.02057 0.11175 0.13241 3.13197 - D13 -1.14064 0.00017 0.01850 0.09721 0.11579 -1.02485 - D14 0.87098 0.00014 0.01725 0.10196 0.11904 0.99002 - Item Value Threshold Converged? - Maximum Force 0.001162 0.002500 YES - RMS Force 0.000423 0.001667 YES - Maximum Displacement 0.152880 0.010000 NO - RMS Displacement 0.065596 0.006667 NO - Predicted change in Energy=-1.345613D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:43:34 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.630397 -0.434882 0.115172 - 2 8 0 1.850636 -0.116220 -0.930675 - 3 6 0 -1.580263 -0.392326 0.068013 - 4 6 0 -0.311941 0.441771 0.040758 - 5 1 0 -2.390629 0.130337 0.579451 - 6 1 0 -1.419231 -1.337439 0.585633 - 7 1 0 -1.923498 -0.619141 -0.941711 - 8 1 0 0.067424 0.650985 1.042260 - 9 1 0 -0.440390 1.381942 -0.494795 - 10 1 0 2.963917 0.415894 0.438002 - 11 1 0 0.553477 -0.121021 -0.502007 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.342896 0.000000 - 3 C 4.211140 3.583948 0.000000 - 4 C 3.071061 2.435524 1.518256 0.000000 - 5 H 5.074025 4.508836 1.091529 2.169821 0.000000 - 6 H 4.175576 3.805601 1.089541 2.165310 1.760118 - 7 H 4.678559 3.807511 1.090320 2.165155 1.758937 - 8 H 2.933842 2.767837 2.180029 1.091189 2.554856 - 9 H 3.619758 2.771873 2.182680 1.089605 2.554203 - 10 H 0.969162 1.842774 4.630301 3.299958 5.364020 - 11 H 2.189296 1.366163 2.225169 1.166309 3.146505 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.761538 0.000000 - 8 H 2.524377 3.084336 0.000000 - 9 H 3.085529 2.530549 1.776151 0.000000 - 10 H 4.723130 5.182831 2.968176 3.659599 0.000000 - 11 H 2.560119 2.564541 1.793600 1.801866 2.642369 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 7.21D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.983504 0.472480 0.198987 - 2 8 0 1.284855 -0.670999 0.111156 - 3 6 0 -2.208895 0.097640 0.329312 - 4 6 0 -0.962823 0.010115 -0.533674 - 5 1 0 -3.070711 0.438022 -0.247620 - 6 1 0 -2.068449 0.795061 1.154525 - 7 1 0 -2.462600 -0.874283 0.753339 - 8 1 0 -0.672026 0.980061 -0.940292 - 9 1 0 -1.069215 -0.701451 -1.351960 - 10 1 0 2.269062 0.653382 -0.709311 - 11 1 0 -0.042629 -0.349174 0.086352 - --------------------------------------------------------------------- - Rotational constants (GHZ): 20.0602217 2.5828309 2.5330261 - Leave Link 202 at Thu May 23 11:43:34 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 124.9144401264 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:43:35 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.14D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:43:35 2019, MaxMem= 671088640 cpu: 12.4 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:43:35 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23656.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.971763 -0.235948 0.001928 -0.001005 Ang= -27.30 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5030 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.631468665221 - Leave Link 401 at Thu May 23 11:43:36 2019, MaxMem= 671088640 cpu: 9.9 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.674690214828 - DIIS: error= 3.78D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.674690214828 IErMin= 1 ErrMin= 3.78D-03 - ErrMax= 3.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-02 BMatP= 1.74D-02 - IDIUse=3 WtCom= 9.62D-01 WtEn= 3.78D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.895 Goal= None Shift= 0.000 - Gap= 0.924 Goal= None Shift= 0.000 - GapD= 0.895 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.67D-04 MaxDP=4.86D-03 OVMax= 2.20D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.680718000275 Delta-E= -0.006027785447 Rises=F Damp=F - DIIS: error= 7.23D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.680718000275 IErMin= 2 ErrMin= 7.23D-04 - ErrMax= 7.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-04 BMatP= 1.74D-02 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.23D-03 - Coeff-Com: -0.145D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.144D+00 0.114D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=8.80D-05 MaxDP=1.59D-03 DE=-6.03D-03 OVMax= 6.76D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.681091265337 Delta-E= -0.000373265062 Rises=F Damp=F - DIIS: error= 4.11D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.681091265337 IErMin= 3 ErrMin= 4.11D-04 - ErrMax= 4.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 6.41D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.11D-03 - Coeff-Com: -0.678D-01 0.421D+00 0.647D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.676D-01 0.419D+00 0.648D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=2.56D-05 MaxDP=8.81D-04 DE=-3.73D-04 OVMax= 2.96D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.681124359186 Delta-E= -0.000033093849 Rises=F Damp=F - DIIS: error= 2.53D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.681124359186 IErMin= 4 ErrMin= 2.53D-04 - ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-05 BMatP= 1.91D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 - Coeff-Com: 0.116D-01-0.165D+00 0.394D+00 0.759D+00 - Coeff-En: 0.000D+00 0.000D+00 0.948D-01 0.905D+00 - Coeff: 0.116D-01-0.164D+00 0.393D+00 0.759D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.71D-05 MaxDP=5.02D-04 DE=-3.31D-05 OVMax= 2.12D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.681144642591 Delta-E= -0.000020283405 Rises=F Damp=F - DIIS: error= 4.59D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.681144642591 IErMin= 5 ErrMin= 4.59D-05 - ErrMax= 4.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 7.82D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.643D-02-0.609D-01 0.485D-01 0.159D+00 0.847D+00 - Coeff: 0.643D-02-0.609D-01 0.485D-01 0.159D+00 0.847D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=6.16D-06 MaxDP=2.15D-04 DE=-2.03D-05 OVMax= 1.26D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.681147156751 Delta-E= -0.000002514160 Rises=F Damp=F - DIIS: error= 3.22D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.681147156751 IErMin= 6 ErrMin= 3.22D-05 - ErrMax= 3.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-07 BMatP= 2.57D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.203D-02 0.354D-01-0.980D-01-0.178D+00 0.770D-01 0.117D+01 - Coeff: -0.203D-02 0.354D-01-0.980D-01-0.178D+00 0.770D-01 0.117D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=6.88D-06 MaxDP=2.91D-04 DE=-2.51D-06 OVMax= 1.68D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.681149148100 Delta-E= -0.000001991349 Rises=F Damp=F - DIIS: error= 2.24D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.681149148100 IErMin= 7 ErrMin= 2.24D-05 - ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-07 BMatP= 9.47D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.196D-02 0.196D-01-0.175D-01-0.511D-01-0.258D+00 0.695D-01 - Coeff-Com: 0.124D+01 - Coeff: -0.196D-02 0.196D-01-0.175D-01-0.511D-01-0.258D+00 0.695D-01 - Coeff: 0.124D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=5.80D-06 MaxDP=2.77D-04 DE=-1.99D-06 OVMax= 1.52D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.681150259823 Delta-E= -0.000001111724 Rises=F Damp=F - DIIS: error= 1.48D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.681150259823 IErMin= 8 ErrMin= 1.48D-05 - ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 3.72D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.155D-02-0.230D-01 0.527D-01 0.988D-01 0.428D-01-0.606D+00 - Coeff-Com: -0.451D+00 0.188D+01 - Coeff: 0.155D-02-0.230D-01 0.527D-01 0.988D-01 0.428D-01-0.606D+00 - Coeff: -0.451D+00 0.188D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=6.87D-06 MaxDP=3.46D-04 DE=-1.11D-06 OVMax= 1.91D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.681150946437 Delta-E= -0.000000686613 Rises=F Damp=F - DIIS: error= 6.33D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.681150946437 IErMin= 9 ErrMin= 6.33D-06 - ErrMax= 6.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-08 BMatP= 1.44D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.505D-03-0.536D-02 0.605D-02 0.117D-01 0.627D-01-0.187D-01 - Coeff-Com: -0.302D+00 0.378D-01 0.121D+01 - Coeff: 0.505D-03-0.536D-02 0.605D-02 0.117D-01 0.627D-01-0.187D-01 - Coeff: -0.302D+00 0.378D-01 0.121D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.29D-06 MaxDP=1.17D-04 DE=-6.87D-07 OVMax= 6.50D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.681151026879 Delta-E= -0.000000080442 Rises=F Damp=F - DIIS: error= 2.31D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.681151026879 IErMin=10 ErrMin= 2.31D-06 - ErrMax= 2.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-09 BMatP= 2.74D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.203D-03 0.370D-02-0.104D-01-0.194D-01 0.999D-02 0.138D+00 - Coeff-Com: 0.538D-02-0.446D+00 0.407D+00 0.912D+00 - Coeff: -0.203D-03 0.370D-02-0.104D-01-0.194D-01 0.999D-02 0.138D+00 - Coeff: 0.538D-02-0.446D+00 0.407D+00 0.912D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=8.49D-07 MaxDP=4.22D-05 DE=-8.04D-08 OVMax= 2.61D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.681151037377 Delta-E= -0.000000010498 Rises=F Damp=F - DIIS: error= 1.31D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.681151037377 IErMin=11 ErrMin= 1.31D-06 - ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 6.28D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.154D-03 0.216D-02-0.450D-02-0.778D-02-0.976D-02 0.521D-01 - Coeff-Com: 0.580D-01-0.158D+00-0.110D+00 0.373D+00 0.805D+00 - Coeff: -0.154D-03 0.216D-02-0.450D-02-0.778D-02-0.976D-02 0.521D-01 - Coeff: 0.580D-01-0.158D+00-0.110D+00 0.373D+00 0.805D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.01D-07 MaxDP=8.64D-06 DE=-1.05D-08 OVMax= 5.42D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.681151038364 Delta-E= -0.000000000987 Rises=F Damp=F - DIIS: error= 3.27D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.681151038364 IErMin=12 ErrMin= 3.27D-07 - ErrMax= 3.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-11 BMatP= 1.64D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.212D-04-0.441D-03 0.134D-02 0.282D-02-0.392D-02-0.186D-01 - Coeff-Com: 0.857D-02 0.570D-01-0.870D-01-0.829D-01 0.112D-01 0.111D+01 - Coeff: 0.212D-04-0.441D-03 0.134D-02 0.282D-02-0.392D-02-0.186D-01 - Coeff: 0.857D-02 0.570D-01-0.870D-01-0.829D-01 0.112D-01 0.111D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=6.46D-08 MaxDP=1.96D-06 DE=-9.87D-10 OVMax= 1.75D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.681151038466 Delta-E= -0.000000000102 Rises=F Damp=F - DIIS: error= 1.12D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.681151038466 IErMin=13 ErrMin= 1.12D-07 - ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 9.96D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.188D-04-0.292D-03 0.675D-03 0.127D-02 0.211D-04-0.844D-02 - Coeff-Com: -0.307D-02 0.248D-01-0.637D-02-0.439D-01-0.914D-01 0.224D+00 - Coeff-Com: 0.903D+00 - Coeff: 0.188D-04-0.292D-03 0.675D-03 0.127D-02 0.211D-04-0.844D-02 - Coeff: -0.307D-02 0.248D-01-0.637D-02-0.439D-01-0.914D-01 0.224D+00 - Coeff: 0.903D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.52D-08 MaxDP=2.79D-07 DE=-1.02D-10 OVMax= 2.30D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.681151038474 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 5.77D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.681151038474 IErMin=14 ErrMin= 5.77D-08 - ErrMax= 5.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-12 BMatP= 1.36D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.243D-06 0.136D-04-0.903D-04-0.193D-03 0.676D-03 0.135D-02 - Coeff-Com: -0.211D-02-0.455D-02 0.140D-01 0.691D-02-0.325D-01-0.129D+00 - Coeff-Com: 0.275D+00 0.870D+00 - Coeff: 0.243D-06 0.136D-04-0.903D-04-0.193D-03 0.676D-03 0.135D-02 - Coeff: -0.211D-02-0.455D-02 0.140D-01 0.691D-02-0.325D-01-0.129D+00 - Coeff: 0.275D+00 0.870D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=6.05D-09 MaxDP=1.39D-07 DE=-7.96D-12 OVMax= 1.08D-06 - - SCF Done: E(UM062X) = -230.681151038 A.U. after 14 cycles - NFock= 14 Conv=0.61D-08 -V/T= 2.0050 - = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5030 - = 0.000000000000E+00 - KE= 2.295390747779D+02 PE=-7.909695368903D+02 EE= 2.058348709476D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7559, after 0.7500 - Leave Link 502 at Thu May 23 11:43:53 2019, MaxMem= 671088640 cpu: 127.8 elap: 17.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:43:54 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:43:54 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:43:56 2019, MaxMem= 671088640 cpu: 53.3 elap: 2.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.09093711D-01 3.49119778D-01-6.12484454D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000034818 0.000219581 -0.000390213 - 2 8 0.035707464 -0.004150720 -0.012613419 - 3 6 -0.000224586 -0.000446842 -0.001057575 - 4 6 -0.002071020 -0.005746936 -0.001023400 - 5 1 0.000358445 0.000045106 -0.000058669 - 6 1 -0.000159184 0.000423920 -0.000173085 - 7 1 0.000231445 -0.000008791 0.000817552 - 8 1 0.000035274 0.000290727 -0.000479090 - 9 1 -0.000084949 -0.000505222 0.000333759 - 10 1 -0.000508632 -0.000628267 -0.000297170 - 11 1 -0.033319074 0.010507444 0.014941309 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.035707464 RMS 0.009434970 - Leave Link 716 at Thu May 23 11:43:57 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.037626112 RMS 0.006391791 - Search for a local minimum. - Step number 6 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .39157D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 4 5 6 - DE= -1.22D-04 DEPred=-1.35D-04 R= 9.04D-01 - TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 1.1512D+00 9.6976D-01 - Trust test= 9.04D-01 RLast= 3.23D-01 DXMaxT set to 9.70D-01 - ITU= 1 1 -1 1 1 0 - Eigenvalues --- 0.00065 0.00468 0.00710 0.02533 0.04304 - Eigenvalues --- 0.05108 0.05613 0.05635 0.11040 0.12532 - Eigenvalues --- 0.14566 0.15908 0.16015 0.16145 0.16727 - Eigenvalues --- 0.18250 0.30961 0.32442 0.32585 0.32691 - Eigenvalues --- 0.32834 0.37198 0.51695 0.599791000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 - RFO step: Lambda=-4.20949942D-04. - NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -1.22D-04 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.7495767217D-01 NUsed= 2 OKEnD=T EnDIS=F - InvSVX: RCond= 1.32D-02 Info= 0 Equed=N FErr= 9.73D-15 BErr= 2.60D-17 - DidBck=F Rises=F RFO-DIIS coefs: 1.76836 -0.76836 - Iteration 1 RMS(Cart)= 0.12262470 RMS(Int)= 0.03217958 - Iteration 2 RMS(Cart)= 0.06213437 RMS(Int)= 0.00189870 - Iteration 3 RMS(Cart)= 0.00250711 RMS(Int)= 0.00018682 - Iteration 4 RMS(Cart)= 0.00000439 RMS(Int)= 0.00018681 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018681 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.81D-01 DCOld= 1.00D+10 DXMaxT= 9.70D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53771 -0.00076 -0.00188 -0.00795 -0.00983 2.52788 - R2 1.83145 -0.00082 0.00169 0.00288 0.00457 1.83602 - R3 2.58167 0.03763 0.00000 0.00000 0.00000 2.58167 - R4 2.86909 -0.00020 0.00134 0.00146 0.00280 2.87189 - R5 2.06269 -0.00025 0.00046 0.00059 0.00105 2.06374 - R6 2.05893 -0.00046 0.00069 0.00138 0.00207 2.06100 - R7 2.06041 -0.00087 0.00196 0.00129 0.00324 2.06365 - R8 2.06205 -0.00039 0.00252 0.00476 0.00728 2.06933 - R9 2.05905 -0.00058 0.00068 0.00142 0.00209 2.06115 - R10 2.20401 -0.00217 -0.00000 0.00000 -0.00000 2.20401 - A1 1.82444 -0.00041 0.00319 0.00900 0.01219 1.83663 - A2 1.88192 0.00005 -0.00305 -0.00856 -0.01161 1.87031 - A3 1.94502 -0.00047 0.00154 -0.00755 -0.00602 1.93899 - A4 1.94080 0.00006 -0.00373 -0.00379 -0.00753 1.93326 - A5 1.93975 0.00038 -0.00012 0.00333 0.00321 1.94296 - A6 1.87810 0.00008 0.00206 0.00373 0.00576 1.88386 - A7 1.87529 0.00010 -0.00051 0.00329 0.00278 1.87807 - A8 1.88183 -0.00014 0.00092 0.00151 0.00244 1.88426 - A9 1.95982 0.00021 -0.00349 -0.00300 -0.00631 1.95351 - A10 1.96533 -0.00010 -0.00109 -0.00596 -0.00767 1.95766 - A11 1.94241 0.00016 0.00457 0.02901 0.03334 1.97575 - A12 1.90357 -0.00014 0.00345 -0.00092 0.00269 1.90626 - A13 1.83555 -0.00003 -0.01755 -0.02879 -0.04609 1.78945 - A14 1.84949 -0.00011 0.01421 0.00872 0.02257 1.87206 - A15 2.58462 0.01294 -0.00000 0.00000 0.00000 2.58462 - D1 -1.73265 0.00024 0.00061 0.02334 0.02396 -1.70869 - D2 1.41733 0.00106 -0.18230 0.21646 0.03416 1.45148 - D3 1.08466 -0.00011 0.00177 0.00287 0.00468 1.08934 - D4 -1.07221 -0.00002 0.00071 0.01100 0.01174 -1.06047 - D5 3.13714 0.00009 -0.01969 -0.01613 -0.03586 3.10128 - D6 -1.01077 0.00007 0.00064 0.00581 0.00648 -1.00429 - D7 3.11555 0.00017 -0.00041 0.01394 0.01353 3.12908 - D8 1.04171 0.00027 -0.02082 -0.01319 -0.03407 1.00765 - D9 -3.10736 -0.00005 0.00207 0.00421 0.00631 -3.10105 - D10 1.01895 0.00005 0.00101 0.01234 0.01337 1.03232 - D11 -1.05489 0.00015 -0.01939 -0.01478 -0.03423 -1.08912 - D12 3.13197 0.00032 0.10174 0.21957 0.32186 -2.82936 - D13 -1.02485 0.00064 0.08897 0.21416 0.30317 -0.72167 - D14 0.99002 0.00043 0.09147 0.20409 0.29496 1.28498 - Item Value Threshold Converged? - Maximum Force 0.001063 0.002500 YES - RMS Force 0.000392 0.001667 YES - Maximum Displacement 0.481189 0.010000 NO - RMS Displacement 0.178990 0.006667 NO - Predicted change in Energy=-2.667321D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:43:57 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.534394 -0.561548 0.091407 - 2 8 0 1.894188 0.038649 -0.918210 - 3 6 0 -1.527671 -0.413752 0.098095 - 4 6 0 -0.332447 0.512697 -0.052673 - 5 1 0 -2.327621 0.065913 0.666117 - 6 1 0 -1.244983 -1.327546 0.622073 - 7 1 0 -1.936507 -0.695965 -0.874402 - 8 1 0 0.110608 0.769440 0.915264 - 9 1 0 -0.587193 1.429671 -0.585512 - 10 1 0 2.855534 0.161260 0.655660 - 11 1 0 0.561597 0.021082 -0.617719 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.337694 0.000000 - 3 C 4.064758 3.598147 0.000000 - 4 C 3.064888 2.435524 1.519736 0.000000 - 5 H 4.935908 4.509380 1.092085 2.167255 0.000000 - 6 H 3.892563 3.754112 1.090635 2.162058 1.765155 - 7 H 4.576004 3.900744 1.092036 2.170049 1.762563 - 8 H 2.885309 2.660233 2.179832 1.095042 2.549899 - 9 H 3.763970 2.864067 2.179455 1.090713 2.540768 - 10 H 0.971578 1.848319 4.455783 3.284580 5.184043 - 11 H 2.175831 1.366163 2.250891 1.166309 3.161935 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.765372 0.000000 - 8 H 2.514147 3.088850 0.000000 - 9 H 3.081103 2.534253 1.781897 0.000000 - 10 H 4.362558 5.102899 2.823455 3.873208 0.000000 - 11 H 2.572861 2.611622 1.764502 1.817933 2.627411 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 9.50D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.901383 0.575008 -0.060426 - 2 8 0 1.329611 -0.550462 0.382087 - 3 6 0 -2.148704 0.352943 0.203645 - 4 6 0 -0.979269 -0.420916 -0.382156 - 5 1 0 -3.011652 0.327098 -0.465162 - 6 1 0 -1.879494 1.397534 0.364391 - 7 1 0 -2.461371 -0.065623 1.162594 - 8 1 0 -0.631218 0.015208 -1.324373 - 9 1 0 -1.220010 -1.472851 -0.540688 - 10 1 0 2.146101 0.391488 -0.982595 - 11 1 0 -0.022467 -0.381382 0.283610 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.2324171 2.7026678 2.5786780 - Leave Link 202 at Thu May 23 11:43:57 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 125.3065302725 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:43:57 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.14D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:43:57 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:43:57 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23656.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.949640 0.313304 -0.004826 -0.000940 Ang= 36.52 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5030 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.630441554142 - Leave Link 401 at Thu May 23 11:43:58 2019, MaxMem= 671088640 cpu: 10.6 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.644859745499 - DIIS: error= 9.14D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.644859745499 IErMin= 1 ErrMin= 9.14D-03 - ErrMax= 9.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-02 BMatP= 9.66D-02 - IDIUse=3 WtCom= 9.09D-01 WtEn= 9.14D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.896 Goal= None Shift= 0.000 - Gap= 0.925 Goal= None Shift= 0.000 - GapD= 0.896 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=6.28D-04 MaxDP=1.69D-02 OVMax= 5.94D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.678313197550 Delta-E= -0.033453452051 Rises=F Damp=F - DIIS: error= 1.57D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.678313197550 IErMin= 2 ErrMin= 1.57D-03 - ErrMax= 1.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-03 BMatP= 9.66D-02 - IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 - Coeff-Com: -0.134D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.132D+00 0.113D+01 - Gap= 0.375 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=1.99D-04 MaxDP=5.84D-03 DE=-3.35D-02 OVMax= 2.00D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.680208543059 Delta-E= -0.001895345509 Rises=F Damp=F - DIIS: error= 1.23D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.680208543059 IErMin= 3 ErrMin= 1.23D-03 - ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-03 BMatP= 4.23D-03 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 - Coeff-Com: -0.858D-01 0.539D+00 0.547D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.848D-01 0.532D+00 0.553D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.286 Goal= None Shift= 0.000 - RMSDP=6.95D-05 MaxDP=2.48D-03 DE=-1.90D-03 OVMax= 7.46D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.680603477817 Delta-E= -0.000394934758 Rises=F Damp=F - DIIS: error= 5.94D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.680603477817 IErMin= 4 ErrMin= 5.94D-04 - ErrMax= 5.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-04 BMatP= 2.36D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.94D-03 - Coeff-Com: -0.298D-02-0.639D-01 0.254D+00 0.813D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.296D-02-0.635D-01 0.252D+00 0.814D+00 - Gap= 0.375 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=4.32D-05 MaxDP=1.62D-03 DE=-3.95D-04 OVMax= 7.76D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.680720678788 Delta-E= -0.000117200971 Rises=F Damp=F - DIIS: error= 1.54D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.680720678788 IErMin= 5 ErrMin= 1.54D-04 - ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-05 BMatP= 3.70D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 - Coeff-Com: 0.798D-02-0.768D-01 0.167D-01 0.256D+00 0.797D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.797D-02-0.767D-01 0.167D-01 0.255D+00 0.797D+00 - Gap= 0.376 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=2.16D-05 MaxDP=1.01D-03 DE=-1.17D-04 OVMax= 5.52D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -230.680750215526 Delta-E= -0.000029536738 Rises=F Damp=F - DIIS: error= 1.16D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.680750215526 IErMin= 6 ErrMin= 1.16D-04 - ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 3.48D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 - Coeff-Com: 0.272D-02-0.862D-02-0.379D-01-0.776D-01 0.154D+00 0.968D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.271D-02-0.861D-02-0.379D-01-0.776D-01 0.154D+00 0.968D+00 - Gap= 0.376 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=1.90D-05 MaxDP=7.66D-04 DE=-2.95D-05 OVMax= 5.08D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.680770210796 Delta-E= -0.000019995270 Rises=F Damp=F - DIIS: error= 8.09D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.680770210796 IErMin= 7 ErrMin= 8.09D-05 - ErrMax= 8.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-06 BMatP= 1.15D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.431D-02 0.433D-01-0.902D-02-0.148D+00-0.464D+00 0.906D-01 - Coeff-Com: 0.149D+01 - Coeff: -0.431D-02 0.433D-01-0.902D-02-0.148D+00-0.464D+00 0.906D-01 - Coeff: 0.149D+01 - Gap= 0.376 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.89D-05 MaxDP=1.27D-03 DE=-2.00D-05 OVMax= 8.48D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -230.680790693311 Delta-E= -0.000020482515 Rises=F Damp=F - DIIS: error= 5.12D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.680790693311 IErMin= 8 ErrMin= 5.12D-05 - ErrMax= 5.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 5.62D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.150D-02 0.807D-02 0.108D-01 0.873D-02-0.870D-01-0.370D+00 - Coeff-Com: 0.123D+00 0.131D+01 - Coeff: -0.150D-02 0.807D-02 0.108D-01 0.873D-02-0.870D-01-0.370D+00 - Coeff: 0.123D+00 0.131D+01 - Gap= 0.376 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.02D-05 MaxDP=9.14D-04 DE=-2.05D-05 OVMax= 5.78D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -230.680798054895 Delta-E= -0.000007361584 Rises=F Damp=F - DIIS: error= 3.29D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.680798054895 IErMin= 9 ErrMin= 3.29D-05 - ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-07 BMatP= 1.96D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.134D-02-0.166D-01 0.827D-02 0.694D-01 0.195D+00-0.202D+00 - Coeff-Com: -0.684D+00 0.605D+00 0.102D+01 - Coeff: 0.134D-02-0.166D-01 0.827D-02 0.694D-01 0.195D+00-0.202D+00 - Coeff: -0.684D+00 0.605D+00 0.102D+01 - Gap= 0.376 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.27D-05 MaxDP=5.88D-04 DE=-7.36D-06 OVMax= 3.73D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -230.680799812441 Delta-E= -0.000001757547 Rises=F Damp=F - DIIS: error= 5.63D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.680799812441 IErMin=10 ErrMin= 5.63D-06 - ErrMax= 5.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 6.70D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.613D-04 0.363D-03-0.154D-02-0.725D-02 0.516D-02 0.521D-01 - Coeff-Com: 0.269D-01-0.185D+00-0.981D-01 0.121D+01 - Coeff: 0.613D-04 0.363D-03-0.154D-02-0.725D-02 0.516D-02 0.521D-01 - Coeff: 0.269D-01-0.185D+00-0.981D-01 0.121D+01 - Gap= 0.376 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.27D-06 MaxDP=9.82D-05 DE=-1.76D-06 OVMax= 5.96D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.680799880071 Delta-E= -0.000000067629 Rises=F Damp=F - DIIS: error= 2.07D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.680799880071 IErMin=11 ErrMin= 2.07D-06 - ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 3.42D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.104D-03 0.145D-02-0.944D-03-0.710D-02-0.172D-01 0.256D-01 - Coeff-Com: 0.584D-01-0.670D-01-0.106D+00 0.116D+00 0.997D+00 - Coeff: -0.104D-03 0.145D-02-0.944D-03-0.710D-02-0.172D-01 0.256D-01 - Coeff: 0.584D-01-0.670D-01-0.106D+00 0.116D+00 0.997D+00 - Gap= 0.376 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=4.26D-07 MaxDP=1.48D-05 DE=-6.76D-08 OVMax= 9.04D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.680799884030 Delta-E= -0.000000003959 Rises=F Damp=F - DIIS: error= 8.81D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.680799884030 IErMin=12 ErrMin= 8.81D-07 - ErrMax= 8.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-10 BMatP= 3.47D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.398D-05-0.182D-03 0.304D-03 0.143D-02 0.192D-03-0.635D-02 - Coeff-Com: -0.109D-01 0.324D-01 0.159D-01-0.176D+00-0.314D-01 0.117D+01 - Coeff: 0.398D-05-0.182D-03 0.304D-03 0.143D-02 0.192D-03-0.635D-02 - Coeff: -0.109D-01 0.324D-01 0.159D-01-0.176D+00-0.314D-01 0.117D+01 - Gap= 0.376 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.39D-07 MaxDP=3.87D-06 DE=-3.96D-09 OVMax= 2.98D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.680799884576 Delta-E= -0.000000000546 Rises=F Damp=F - DIIS: error= 2.56D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.680799884576 IErMin=13 ErrMin= 2.56D-07 - ErrMax= 2.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-11 BMatP= 5.39D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.944D-05-0.135D-03 0.132D-03 0.737D-03 0.135D-02-0.228D-02 - Coeff-Com: -0.598D-02 0.831D-02 0.733D-02-0.106D-01-0.819D-01-0.315D-01 - Coeff-Com: 0.111D+01 - Coeff: 0.944D-05-0.135D-03 0.132D-03 0.737D-03 0.135D-02-0.228D-02 - Coeff: -0.598D-02 0.831D-02 0.733D-02-0.106D-01-0.819D-01-0.315D-01 - Coeff: 0.111D+01 - Gap= 0.376 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=3.80D-08 MaxDP=8.67D-07 DE=-5.46D-10 OVMax= 6.83D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.680799884618 Delta-E= -0.000000000042 Rises=F Damp=F - DIIS: error= 9.18D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.680799884618 IErMin=14 ErrMin= 9.18D-08 - ErrMax= 9.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-12 BMatP= 4.96D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.165D-05-0.130D-04 0.594D-05 0.181D-04 0.215D-03 0.148D-03 - Coeff-Com: -0.206D-03-0.942D-03-0.613D-03 0.141D-01-0.109D-01-0.131D+00 - Coeff-Com: 0.228D+00 0.902D+00 - Coeff: 0.165D-05-0.130D-04 0.594D-05 0.181D-04 0.215D-03 0.148D-03 - Coeff: -0.206D-03-0.942D-03-0.613D-03 0.141D-01-0.109D-01-0.131D+00 - Coeff: 0.228D+00 0.902D+00 - Gap= 0.376 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.14D-08 MaxDP=2.59D-07 DE=-4.18D-11 OVMax= 1.85D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.680799884626 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 3.80D-08 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -230.680799884626 IErMin=15 ErrMin= 3.80D-08 - ErrMax= 3.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-12 BMatP= 7.91D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.917D-06 0.160D-04-0.150D-04-0.113D-03-0.148D-03 0.419D-03 - Coeff-Com: 0.774D-03-0.140D-02-0.145D-02 0.579D-02 0.103D-01-0.376D-01 - Coeff-Com: -0.975D-01 0.291D+00 0.829D+00 - Coeff: -0.917D-06 0.160D-04-0.150D-04-0.113D-03-0.148D-03 0.419D-03 - Coeff: 0.774D-03-0.140D-02-0.145D-02 0.579D-02 0.103D-01-0.376D-01 - Coeff: -0.975D-01 0.291D+00 0.829D+00 - Gap= 0.376 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=4.29D-09 MaxDP=1.18D-07 DE=-7.73D-12 OVMax= 8.13D-07 - - SCF Done: E(UM062X) = -230.680799885 A.U. after 15 cycles - NFock= 15 Conv=0.43D-08 -V/T= 2.0050 - = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5029 - = 0.000000000000E+00 - KE= 2.295274630825D+02 PE=-7.917196512523D+02 EE= 2.062048580127D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7559, after 0.7500 - Leave Link 502 at Thu May 23 11:44:17 2019, MaxMem= 671088640 cpu: 134.6 elap: 19.1 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:44:17 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:44:17 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:44:20 2019, MaxMem= 671088640 cpu: 53.8 elap: 2.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 7.03323140D-02 8.25036485D-02-7.15586956D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001900526 -0.000149701 0.003892503 - 2 8 0.035672149 -0.002637135 -0.012045434 - 3 6 0.002179529 -0.001509113 -0.001431723 - 4 6 -0.000518194 -0.003598297 0.001923596 - 5 1 0.000695551 -0.000565954 -0.000366495 - 6 1 -0.001124710 0.000457651 -0.000302041 - 7 1 0.000712344 0.000507556 0.001749286 - 8 1 -0.003168168 0.001238819 -0.001433244 - 9 1 0.001949141 -0.000847510 0.000043910 - 10 1 -0.001068787 -0.001122345 -0.002391674 - 11 1 -0.037229381 0.008226028 0.010361315 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.037229381 RMS 0.009634183 - Leave Link 716 at Thu May 23 11:44:20 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.037891369 RMS 0.006590047 - Search for a local minimum. - Step number 7 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .14734D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 4 5 7 6 - DE= 3.51D-04 DEPred=-2.67D-04 R=-1.32D+00 - Trust test=-1.32D+00 RLast= 5.41D-01 DXMaxT set to 4.85D-01 - ITU= -1 1 1 -1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00086 0.00519 0.00960 0.02520 0.04570 - Eigenvalues --- 0.05136 0.05622 0.05679 0.11456 0.13806 - Eigenvalues --- 0.15076 0.15926 0.16016 0.16361 0.17670 - Eigenvalues --- 0.18820 0.31048 0.32552 0.32591 0.32708 - Eigenvalues --- 0.32865 0.36806 0.51655 0.604001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-1.18010416D-04 EMin= 8.60226388D-04 - Quartic linear search produced a step of -0.83753. - Iteration 1 RMS(Cart)= 0.08669943 RMS(Int)= 0.04031271 - Iteration 2 RMS(Cart)= 0.07345642 RMS(Int)= 0.00305112 - Iteration 3 RMS(Cart)= 0.00409921 RMS(Int)= 0.00006751 - Iteration 4 RMS(Cart)= 0.00001094 RMS(Int)= 0.00006737 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006737 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.62D-01 DCOld= 1.00D+10 DXMaxT= 4.85D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.52788 0.00209 0.00823 0.00060 0.00883 2.53671 - R2 1.83602 -0.00265 -0.00382 -0.00229 -0.00611 1.82990 - R3 2.58167 0.03789 0.00000 0.00000 0.00000 2.58167 - R4 2.87189 -0.00131 -0.00234 -0.00169 -0.00403 2.86785 - R5 2.06374 -0.00095 -0.00088 -0.00114 -0.00202 2.06172 - R6 2.06100 -0.00084 -0.00173 -0.00142 -0.00315 2.05785 - R7 2.06365 -0.00194 -0.00272 -0.00293 -0.00564 2.05801 - R8 2.06933 -0.00221 -0.00610 -0.00265 -0.00875 2.06058 - R9 2.06115 -0.00121 -0.00175 -0.00170 -0.00345 2.05770 - R10 2.20401 -0.00224 0.00000 0.00000 0.00000 2.20401 - A1 1.83663 -0.00206 -0.01021 -0.00439 -0.01460 1.82203 - A2 1.87031 0.00008 0.00973 0.00137 0.01109 1.88140 - A3 1.93899 -0.00006 0.00505 -0.00246 0.00259 1.94158 - A4 1.93326 0.00139 0.00631 0.00335 0.00966 1.94292 - A5 1.94296 -0.00031 -0.00269 0.00094 -0.00175 1.94121 - A6 1.88386 -0.00066 -0.00483 -0.00171 -0.00653 1.87733 - A7 1.87807 0.00002 -0.00233 0.00051 -0.00182 1.87625 - A8 1.88426 -0.00044 -0.00204 -0.00074 -0.00279 1.88147 - A9 1.95351 -0.00039 0.00528 0.00334 0.00864 1.96216 - A10 1.95766 0.00255 0.00642 0.00143 0.00764 1.96530 - A11 1.97575 -0.00431 -0.02792 -0.00482 -0.03284 1.94292 - A12 1.90626 -0.00115 -0.00225 -0.00354 -0.00570 1.90056 - A13 1.78945 0.00364 0.03861 0.01355 0.05223 1.84168 - A14 1.87206 -0.00028 -0.01891 -0.00965 -0.02866 1.84340 - A15 2.58462 0.01322 -0.00000 0.00000 -0.00000 2.58462 - D1 -1.70869 -0.00056 -0.02006 -0.00088 -0.02094 -1.72963 - D2 1.45148 -0.00092 -0.02861 0.13619 0.10759 1.55907 - D3 1.08934 -0.00044 -0.00392 -0.00082 -0.00474 1.08460 - D4 -1.06047 -0.00053 -0.00983 0.00024 -0.00958 -1.07005 - D5 3.10128 0.00112 0.03003 0.01544 0.04545 -3.13646 - D6 -1.00429 -0.00049 -0.00542 0.00074 -0.00467 -1.00896 - D7 3.12908 -0.00059 -0.01134 0.00180 -0.00952 3.11956 - D8 1.00765 0.00106 0.02853 0.01700 0.04552 1.05316 - D9 -3.10105 -0.00067 -0.00529 -0.00120 -0.00648 -3.10753 - D10 1.03232 -0.00076 -0.01120 -0.00014 -0.01133 1.02099 - D11 -1.08912 0.00089 0.02867 0.01506 0.04371 -1.04541 - D12 -2.82936 0.00021 -0.26956 -0.09354 -0.36295 3.09088 - D13 -0.72167 -0.00018 -0.25392 -0.08344 -0.33727 -1.05894 - D14 1.28498 0.00004 -0.24704 -0.08511 -0.33239 0.95259 - Item Value Threshold Converged? - Maximum Force 0.004314 0.002500 NO - RMS Force 0.001473 0.001667 YES - Maximum Displacement 0.361678 0.010000 NO - RMS Displacement 0.154737 0.006667 NO - Predicted change in Energy=-2.263082D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:44:20 2019, MaxMem= 671088640 cpu: 1.5 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.639215 -0.474970 0.075226 - 2 8 0 1.849357 -0.063945 -0.929331 - 3 6 0 -1.574934 -0.397530 0.072690 - 4 6 0 -0.322907 0.459475 0.039731 - 5 1 0 -2.399439 0.125678 0.559275 - 6 1 0 -1.406035 -1.324425 0.618755 - 7 1 0 -1.900729 -0.658373 -0.933218 - 8 1 0 0.040182 0.703979 1.038421 - 9 1 0 -0.462289 1.382663 -0.520601 - 10 1 0 2.979639 0.343838 0.464268 - 11 1 0 0.557840 -0.096491 -0.485116 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.342368 0.000000 - 3 C 4.214862 3.583447 0.000000 - 4 C 3.106222 2.435524 1.517603 0.000000 - 5 H 5.097364 4.506015 1.091018 2.166410 0.000000 - 6 H 4.169059 3.818764 1.088966 2.165811 1.758746 - 7 H 4.654212 3.796907 1.089051 2.164656 1.758119 - 8 H 3.012082 2.781163 2.180495 1.090412 2.552600 - 9 H 3.664033 2.757433 2.181528 1.088887 2.549254 - 10 H 0.968343 1.840093 4.631101 3.331728 5.384338 - 11 H 2.188459 1.366163 2.224972 1.166309 3.144139 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759821 0.000000 - 8 H 2.526279 3.083910 0.000000 - 9 H 3.084982 2.530847 1.773031 0.000000 - 10 H 4.694795 5.174493 3.016581 3.727733 0.000000 - 11 H 2.565767 2.561458 1.797188 1.797169 2.638243 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 3.60D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.994257 0.516962 0.025263 - 2 8 0 1.284734 -0.581672 0.327808 - 3 6 0 -2.203838 0.235687 0.274144 - 4 6 0 -0.978095 -0.218809 -0.496638 - 5 1 0 -3.082198 0.281585 -0.371377 - 6 1 0 -2.057927 1.226633 0.701442 - 7 1 0 -2.432468 -0.448362 1.090132 - 8 1 0 -0.711241 0.470930 -1.297917 - 9 1 0 -1.093256 -1.217554 -0.914872 - 10 1 0 2.276214 0.376832 -0.890462 - 11 1 0 -0.039455 -0.273658 0.193451 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.9138390 2.5724334 2.5209797 - Leave Link 202 at Thu May 23 11:44:20 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 124.7918948336 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:44:21 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.14D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:44:21 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:44:21 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23656.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.979244 0.202677 -0.001551 0.000363 Ang= 23.39 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.993283 -0.115662 0.003299 0.000955 Ang= -13.29 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 1.62D-01 - Max alpha theta= 6.644 degrees. - Max beta theta= 7.291 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5030 - Leave Link 401 at Thu May 23 11:44:21 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.679375614344 - DIIS: error= 1.99D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.679375614344 IErMin= 1 ErrMin= 1.99D-03 - ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-03 BMatP= 4.81D-03 - IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.955 Goal= None Shift= 0.000 - Gap= 19.881 Goal= None Shift= 0.000 - GapD= 19.881 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.40D-04 MaxDP=2.54D-03 OVMax= 1.22D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.681050129974 Delta-E= -0.001674515630 Rises=F Damp=F - DIIS: error= 3.60D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.681050129974 IErMin= 2 ErrMin= 3.60D-04 - ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 4.81D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 - Coeff-Com: -0.138D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.138D+00 0.114D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=4.46D-05 MaxDP=8.96D-04 DE=-1.67D-03 OVMax= 3.68D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.681159070778 Delta-E= -0.000108940804 Rises=F Damp=F - DIIS: error= 1.80D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.681159070778 IErMin= 3 ErrMin= 1.80D-04 - ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 1.79D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 - Coeff-Com: -0.434D-01 0.212D+00 0.832D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.434D-01 0.211D+00 0.832D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=1.30D-05 MaxDP=3.11D-04 DE=-1.09D-04 OVMax= 2.07D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.681166159995 Delta-E= -0.000007089217 Rises=F Damp=F - DIIS: error= 9.93D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.681166159995 IErMin= 4 ErrMin= 9.93D-05 - ErrMax= 9.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 2.53D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.495D-02-0.117D+00 0.438D+00 0.675D+00 - Coeff: 0.495D-02-0.117D+00 0.438D+00 0.675D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=6.97D-06 MaxDP=2.20D-04 DE=-7.09D-06 OVMax= 9.07D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.681169885895 Delta-E= -0.000003725900 Rises=F Damp=F - DIIS: error= 4.38D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.681169885895 IErMin= 5 ErrMin= 4.38D-05 - ErrMax= 4.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 1.43D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.691D-02-0.728D-01 0.913D-01 0.269D+00 0.706D+00 - Coeff: 0.691D-02-0.728D-01 0.913D-01 0.269D+00 0.706D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=2.83D-06 MaxDP=8.90D-05 DE=-3.73D-06 OVMax= 5.08D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.681170442696 Delta-E= -0.000000556801 Rises=F Damp=F - DIIS: error= 1.79D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.681170442696 IErMin= 6 ErrMin= 1.79D-05 - ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-07 BMatP= 1.27D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.237D-02-0.107D-01-0.468D-01-0.214D-01 0.325D+00 0.752D+00 - Coeff: 0.237D-02-0.107D-01-0.468D-01-0.214D-01 0.325D+00 0.752D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.12D-06 MaxDP=8.75D-05 DE=-5.57D-07 OVMax= 4.95D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.681170744917 Delta-E= -0.000000302220 Rises=F Damp=F - DIIS: error= 9.73D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.681170744917 IErMin= 7 ErrMin= 9.73D-06 - ErrMax= 9.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 3.90D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.211D-02 0.260D-01-0.404D-01-0.114D+00-0.224D+00 0.147D+00 - Coeff-Com: 0.121D+01 - Coeff: -0.211D-02 0.260D-01-0.404D-01-0.114D+00-0.224D+00 0.147D+00 - Coeff: 0.121D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.58D-06 MaxDP=9.30D-05 DE=-3.02D-07 OVMax= 5.99D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.681170980905 Delta-E= -0.000000235988 Rises=F Damp=F - DIIS: error= 7.04D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.681170980905 IErMin= 8 ErrMin= 7.04D-06 - ErrMax= 7.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-08 BMatP= 1.09D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.648D-04-0.472D-02 0.223D-01 0.366D-01-0.817D-02-0.217D+00 - Coeff-Com: -0.317D+00 0.149D+01 - Coeff: 0.648D-04-0.472D-02 0.223D-01 0.366D-01-0.817D-02-0.217D+00 - Coeff: -0.317D+00 0.149D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.95D-06 MaxDP=8.38D-05 DE=-2.36D-07 OVMax= 5.09D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.681171093265 Delta-E= -0.000000112360 Rises=F Damp=F - DIIS: error= 4.10D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.681171093265 IErMin= 9 ErrMin= 4.10D-06 - ErrMax= 4.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 3.35D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.109D-02-0.148D-01 0.268D-01 0.700D-01 0.108D+00-0.174D+00 - Coeff-Com: -0.666D+00 0.463D+00 0.119D+01 - Coeff: 0.109D-02-0.148D-01 0.268D-01 0.700D-01 0.108D+00-0.174D+00 - Coeff: -0.666D+00 0.463D+00 0.119D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.69D-06 MaxDP=7.55D-05 DE=-1.12D-07 OVMax= 4.66D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.681171148247 Delta-E= -0.000000054982 Rises=F Damp=F - DIIS: error= 2.09D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.681171148247 IErMin=10 ErrMin= 2.09D-06 - ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-09 BMatP= 1.57D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.162D-04 0.136D-02-0.910D-02-0.106D-01 0.367D-02 0.634D-01 - Coeff-Com: 0.170D+00-0.661D+00 0.522D-01 0.139D+01 - Coeff: 0.162D-04 0.136D-02-0.910D-02-0.106D-01 0.367D-02 0.634D-01 - Coeff: 0.170D+00-0.661D+00 0.522D-01 0.139D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.07D-06 MaxDP=4.86D-05 DE=-5.50D-08 OVMax= 3.09D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.681171162480 Delta-E= -0.000000014233 Rises=F Damp=F - DIIS: error= 6.77D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.681171162480 IErMin=11 ErrMin= 6.77D-07 - ErrMax= 6.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-10 BMatP= 4.21D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.209D-03 0.304D-02-0.626D-02-0.129D-01-0.233D-01 0.377D-01 - Coeff-Com: 0.162D+00-0.186D+00-0.221D+00 0.182D+00 0.107D+01 - Coeff: -0.209D-03 0.304D-02-0.626D-02-0.129D-01-0.233D-01 0.377D-01 - Coeff: 0.162D+00-0.186D+00-0.221D+00 0.182D+00 0.107D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.84D-07 MaxDP=1.25D-05 DE=-1.42D-08 OVMax= 8.50D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.681171163452 Delta-E= -0.000000000972 Rises=F Damp=F - DIIS: error= 2.03D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.681171163452 IErMin=12 ErrMin= 2.03D-07 - ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-11 BMatP= 4.71D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.894D-05-0.293D-03 0.115D-02 0.235D-02-0.275D-03-0.916D-02 - Coeff-Com: -0.225D-01 0.759D-01 0.812D-02-0.156D+00-0.625D-01 0.116D+01 - Coeff: 0.894D-05-0.293D-03 0.115D-02 0.235D-02-0.275D-03-0.916D-02 - Coeff: -0.225D-01 0.759D-01 0.812D-02-0.156D+00-0.625D-01 0.116D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=4.73D-08 MaxDP=1.50D-06 DE=-9.72D-10 OVMax= 1.35D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.681171163501 Delta-E= -0.000000000049 Rises=F Damp=F - DIIS: error= 5.89D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.681171163501 IErMin=13 ErrMin= 5.89D-08 - ErrMax= 5.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-12 BMatP= 4.19D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.192D-04-0.274D-03 0.461D-03 0.126D-02 0.190D-02-0.335D-02 - Coeff-Com: -0.132D-01 0.112D-01 0.242D-01-0.705D-02-0.110D+00-0.626D-01 - Coeff-Com: 0.116D+01 - Coeff: 0.192D-04-0.274D-03 0.461D-03 0.126D-02 0.190D-02-0.335D-02 - Coeff: -0.132D-01 0.112D-01 0.242D-01-0.705D-02-0.110D+00-0.626D-01 - Coeff: 0.116D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.23D-08 MaxDP=2.53D-07 DE=-4.92D-11 OVMax= 2.60D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.681171163500 Delta-E= 0.000000000001 Rises=F Damp=F - DIIS: error= 1.90D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=13 EnMin= -230.681171163501 IErMin=14 ErrMin= 1.90D-08 - ErrMax= 1.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-13 BMatP= 4.07D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.565D-05 0.984D-04-0.257D-03-0.473D-03-0.431D-03 0.188D-02 - Coeff-Com: 0.553D-02-0.121D-01-0.491D-02 0.197D-01 0.261D-01-0.115D+00 - Coeff-Com: -0.230D+00 0.131D+01 - Coeff: -0.565D-05 0.984D-04-0.257D-03-0.473D-03-0.431D-03 0.188D-02 - Coeff: 0.553D-02-0.121D-01-0.491D-02 0.197D-01 0.261D-01-0.115D+00 - Coeff: -0.230D+00 0.131D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=4.33D-09 MaxDP=1.26D-07 DE= 1.19D-12 OVMax= 8.18D-07 - - SCF Done: E(UM062X) = -230.681171164 A.U. after 14 cycles - NFock= 14 Conv=0.43D-08 -V/T= 2.0049 - = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5030 - = 0.000000000000E+00 - KE= 2.295474249547D+02 PE=-7.907304504574D+02 EE= 2.057099595057D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7559, after 0.7500 - Leave Link 502 at Thu May 23 11:44:39 2019, MaxMem= 671088640 cpu: 134.0 elap: 17.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:44:39 2019, MaxMem= 671088640 cpu: 4.2 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:44:39 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:44:42 2019, MaxMem= 671088640 cpu: 57.8 elap: 2.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.09282555D-01 1.18140127D-01-6.95411473D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000093756 0.000139121 -0.000074971 - 2 8 0.034758523 -0.003945387 -0.013407546 - 3 6 0.000029875 -0.000355671 0.000522924 - 4 6 -0.001502123 -0.005799063 -0.001974931 - 5 1 -0.000119385 0.000088954 -0.000088829 - 6 1 -0.000037868 0.000082420 -0.000027712 - 7 1 0.000098465 0.000075961 -0.000044687 - 8 1 -0.000000068 0.000035354 0.000136793 - 9 1 -0.000018029 -0.000147726 0.000044600 - 10 1 0.000117769 -0.000141530 0.000064013 - 11 1 -0.033420915 0.009967566 0.014850347 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.034758523 RMS 0.009343098 - Leave Link 716 at Thu May 23 11:44:42 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.037323152 RMS 0.006344393 - Search for a local minimum. - Step number 8 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .14094D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 3 4 5 6 8 - DE= -2.01D-05 DEPred=-2.26D-04 R= 8.89D-02 - Trust test= 8.89D-02 RLast= 1.58D-01 DXMaxT set to 2.42D-01 - ITU= -1 -1 1 1 -1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00061 0.00518 0.00851 0.02358 0.03059 - Eigenvalues --- 0.05093 0.05600 0.05773 0.11024 0.12225 - Eigenvalues --- 0.14335 0.15841 0.16031 0.16329 0.17089 - Eigenvalues --- 0.18650 0.30998 0.32391 0.32540 0.32604 - Eigenvalues --- 0.32834 0.36633 0.50669 0.600971000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-2.97328489D-04 EMin= 6.08390326D-04 - Quartic linear search produced a step of -0.52685. - Iteration 1 RMS(Cart)= 0.07004093 RMS(Int)= 0.03126405 - Iteration 2 RMS(Cart)= 0.03019009 RMS(Int)= 0.00056530 - Iteration 3 RMS(Cart)= 0.00127010 RMS(Int)= 0.00009893 - Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00009893 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009893 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.24D-01 DCOld= 1.00D+10 DXMaxT= 2.42D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53671 0.00013 0.00053 -0.00437 -0.00385 2.53286 - R2 1.82990 -0.00005 0.00082 0.00436 0.00517 1.83507 - R3 2.58167 0.03732 0.00000 0.00000 -0.00000 2.58167 - R4 2.86785 0.00009 0.00065 0.00363 0.00428 2.87214 - R5 2.06172 0.00009 0.00051 0.00224 0.00275 2.06447 - R6 2.05785 -0.00009 0.00057 0.00261 0.00318 2.06103 - R7 2.05801 0.00000 0.00126 0.00455 0.00581 2.06382 - R8 2.06058 0.00014 0.00077 0.00635 0.00712 2.06770 - R9 2.05770 -0.00015 0.00071 0.00251 0.00323 2.06093 - R10 2.20401 -0.00235 -0.00000 0.00000 -0.00000 2.20401 - A1 1.82203 0.00034 0.00127 0.01145 0.01272 1.83476 - A2 1.88140 0.00039 0.00027 -0.00482 -0.00454 1.87686 - A3 1.94158 0.00006 0.00181 0.00109 0.00291 1.94449 - A4 1.94292 0.00009 -0.00112 -0.00625 -0.00738 1.93554 - A5 1.94121 -0.00024 -0.00077 -0.00196 -0.00273 1.93847 - A6 1.87733 0.00001 0.00041 0.00530 0.00572 1.88305 - A7 1.87625 0.00002 -0.00050 0.00005 -0.00045 1.87580 - A8 1.88147 0.00007 0.00019 0.00223 0.00239 1.88387 - A9 1.96216 -0.00016 -0.00123 -0.00825 -0.00947 1.95269 - A10 1.96530 0.00008 0.00002 -0.00380 -0.00411 1.96119 - A11 1.94292 0.00004 -0.00026 0.01773 0.01730 1.96021 - A12 1.90056 0.00003 0.00158 0.00562 0.00733 1.90790 - A13 1.84168 0.00007 -0.00323 -0.03345 -0.03660 1.80508 - A14 1.84340 -0.00005 0.00321 0.02213 0.02518 1.86858 - A15 2.58462 0.01306 0.00000 0.00000 0.00000 2.58462 - D1 -1.72963 -0.00009 -0.00159 0.00648 0.00489 -1.72474 - D2 1.55907 0.00027 -0.07468 -0.20837 -0.28305 1.27602 - D3 1.08460 0.00009 0.00003 0.01150 0.01154 1.09614 - D4 -1.07005 0.00011 -0.00114 0.01333 0.01220 -1.05785 - D5 -3.13646 0.00010 -0.00505 -0.02442 -0.02950 3.11723 - D6 -1.00896 -0.00002 -0.00095 0.00826 0.00732 -1.00164 - D7 3.11956 0.00000 -0.00212 0.01009 0.00799 3.12755 - D8 1.05316 -0.00001 -0.00603 -0.02767 -0.03372 1.01944 - D9 -3.10753 -0.00001 0.00009 0.01099 0.01108 -3.09645 - D10 1.02099 0.00002 -0.00108 0.01282 0.01175 1.03274 - D11 -1.04541 0.00000 -0.00499 -0.02494 -0.02996 -1.07536 - D12 3.09088 0.00027 0.02165 0.29209 0.31398 -2.87833 - D13 -1.05894 0.00014 0.01796 0.27094 0.28903 -0.76991 - D14 0.95259 0.00019 0.01972 0.27226 0.29163 1.24421 - Item Value Threshold Converged? - Maximum Force 0.000388 0.002500 YES - RMS Force 0.000141 0.001667 YES - Maximum Displacement 0.223624 0.010000 NO - RMS Displacement 0.095339 0.006667 NO - Predicted change in Energy=-4.536776D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:44:42 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.550808 -0.490365 0.154476 - 2 8 0 1.876969 -0.083782 -0.930477 - 3 6 0 -1.551086 -0.399419 0.087247 - 4 6 0 -0.313940 0.476169 -0.025960 - 5 1 0 -2.342512 0.099477 0.651379 - 6 1 0 -1.318993 -1.337231 0.593373 - 7 1 0 -1.953254 -0.640145 -0.899187 - 8 1 0 0.126578 0.688143 0.952940 - 9 1 0 -0.516168 1.415651 -0.541589 - 10 1 0 2.890590 0.323267 0.561349 - 11 1 0 0.550908 -0.051863 -0.603453 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.340333 0.000000 - 3 C 4.103454 3.589841 0.000000 - 4 C 3.028783 2.435524 1.519869 0.000000 - 5 H 4.953727 4.509975 1.092473 2.171587 0.000000 - 6 H 3.985621 3.755986 1.090652 2.163822 1.764960 - 7 H 4.628090 3.870547 1.092127 2.167034 1.761482 - 8 H 2.811285 2.684586 2.178709 1.094182 2.556144 - 9 H 3.677465 2.850727 2.181965 1.090595 2.547748 - 10 H 0.971079 1.848962 4.524990 3.261491 5.238659 - 11 H 2.183195 1.366163 2.239697 1.166309 3.157434 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.765206 0.000000 - 8 H 2.514181 3.085519 0.000000 - 9 H 3.083995 2.533652 1.782135 0.000000 - 10 H 4.525359 5.150161 2.815359 3.743765 0.000000 - 11 H 2.565364 2.589279 1.774831 1.815510 2.640378 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 2.29D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.913989 0.554960 -0.004074 - 2 8 0 1.313782 -0.589327 0.352090 - 3 6 0 -2.170966 0.267854 0.258687 - 4 6 0 -0.958112 -0.285448 -0.471275 - 5 1 0 -3.019863 0.394300 -0.417244 - 6 1 0 -1.948417 1.238999 0.702386 - 7 1 0 -2.486943 -0.403579 1.059985 - 8 1 0 -0.602394 0.398528 -1.247725 - 9 1 0 -1.150218 -1.263939 -0.912916 - 10 1 0 2.194194 0.418490 -0.923778 - 11 1 0 -0.034061 -0.402292 0.230689 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.8635195 2.6694922 2.5892646 - Leave Link 202 at Thu May 23 11:44:42 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 125.3327071437 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:44:42 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.14D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:44:42 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:44:42 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23656.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999842 0.017686 -0.000439 -0.001738 Ang= 2.04 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5030 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.630509372165 - Leave Link 401 at Thu May 23 11:44:43 2019, MaxMem= 671088640 cpu: 9.5 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.671175850895 - DIIS: error= 3.92D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.671175850895 IErMin= 1 ErrMin= 3.92D-03 - ErrMax= 3.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-02 BMatP= 2.50D-02 - IDIUse=3 WtCom= 9.61D-01 WtEn= 3.92D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.895 Goal= None Shift= 0.000 - Gap= 0.923 Goal= None Shift= 0.000 - GapD= 0.895 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.25D-04 MaxDP=7.73D-03 OVMax= 3.12D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.680298660183 Delta-E= -0.009122809288 Rises=F Damp=F - DIIS: error= 7.99D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.680298660183 IErMin= 2 ErrMin= 7.99D-04 - ErrMax= 7.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-04 BMatP= 2.50D-02 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.99D-03 - Coeff-Com: -0.155D+00 0.116D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.154D+00 0.115D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.02D-04 MaxDP=2.57D-03 DE=-9.12D-03 OVMax= 1.13D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -230.680928374199 Delta-E= -0.000629714016 Rises=F Damp=F - DIIS: error= 2.52D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.680928374199 IErMin= 3 ErrMin= 2.52D-04 - ErrMax= 2.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-05 BMatP= 9.29D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 - Coeff-Com: -0.101D-01-0.483D-01 0.106D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.101D-01-0.482D-01 0.106D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=3.02D-05 MaxDP=8.53D-04 DE=-6.30D-04 OVMax= 3.04D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.680957948581 Delta-E= -0.000029574383 Rises=F Damp=F - DIIS: error= 2.03D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.680957948581 IErMin= 4 ErrMin= 2.03D-04 - ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-05 BMatP= 6.65D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 - Coeff-Com: 0.140D-01-0.176D+00 0.621D+00 0.541D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.140D-01-0.176D+00 0.620D+00 0.542D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.18D-05 MaxDP=4.20D-04 DE=-2.96D-05 OVMax= 1.61D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -230.680972696930 Delta-E= -0.000014748349 Rises=F Damp=F - DIIS: error= 6.06D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.680972696930 IErMin= 5 ErrMin= 6.06D-05 - ErrMax= 6.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-06 BMatP= 6.65D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.606D-02-0.561D-01 0.847D-01 0.178D+00 0.787D+00 - Coeff: 0.606D-02-0.561D-01 0.847D-01 0.178D+00 0.787D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=5.18D-06 MaxDP=1.59D-04 DE=-1.47D-05 OVMax= 6.23D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.680974284485 Delta-E= -0.000001587555 Rises=F Damp=F - DIIS: error= 3.33D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.680974284485 IErMin= 6 ErrMin= 3.33D-05 - ErrMax= 3.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-07 BMatP= 3.76D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.140D-02 0.267D-01-0.138D+00-0.869D-01 0.302D+00 0.898D+00 - Coeff: -0.140D-02 0.267D-01-0.138D+00-0.869D-01 0.302D+00 0.898D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=3.68D-06 MaxDP=1.00D-04 DE=-1.59D-06 OVMax= 7.71D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.680974932237 Delta-E= -0.000000647752 Rises=F Damp=F - DIIS: error= 1.36D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.680974932237 IErMin= 7 ErrMin= 1.36D-05 - ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 9.83D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.151D-02 0.194D-01-0.620D-01-0.639D-01-0.316D-01 0.322D+00 - Coeff-Com: 0.818D+00 - Coeff: -0.151D-02 0.194D-01-0.620D-01-0.639D-01-0.316D-01 0.322D+00 - Coeff: 0.818D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.64D-06 MaxDP=4.44D-05 DE=-6.48D-07 OVMax= 2.84D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.680975068861 Delta-E= -0.000000136624 Rises=F Damp=F - DIIS: error= 5.37D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.680975068861 IErMin= 8 ErrMin= 5.37D-06 - ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 1.85D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.121D-03-0.357D-03 0.126D-01 0.132D-03-0.707D-01-0.829D-01 - Coeff-Com: 0.174D+00 0.968D+00 - Coeff: -0.121D-03-0.357D-03 0.126D-01 0.132D-03-0.707D-01-0.829D-01 - Coeff: 0.174D+00 0.968D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.04D-06 MaxDP=3.46D-05 DE=-1.37D-07 OVMax= 2.58D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.680975120198 Delta-E= -0.000000051337 Rises=F Damp=F - DIIS: error= 3.63D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.680975120198 IErMin= 9 ErrMin= 3.63D-06 - ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 3.42D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.380D-03-0.524D-02 0.187D-01 0.168D-01-0.100D-01-0.100D+00 - Coeff-Com: -0.169D+00 0.242D+00 0.101D+01 - Coeff: 0.380D-03-0.524D-02 0.187D-01 0.168D-01-0.100D-01-0.100D+00 - Coeff: -0.169D+00 0.242D+00 0.101D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=8.02D-07 MaxDP=3.33D-05 DE=-5.13D-08 OVMax= 2.04D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.680975148431 Delta-E= -0.000000028233 Rises=F Damp=F - DIIS: error= 2.63D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.680975148431 IErMin=10 ErrMin= 2.63D-06 - ErrMax= 2.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 1.36D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.120D-03 0.255D-02-0.144D-01-0.685D-02 0.334D-01 0.839D-01 - Coeff-Com: 0.297D-01-0.537D+00-0.562D+00 0.197D+01 - Coeff: -0.120D-03 0.255D-02-0.144D-01-0.685D-02 0.334D-01 0.839D-01 - Coeff: 0.297D-01-0.537D+00-0.562D+00 0.197D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.09D-06 MaxDP=4.95D-05 DE=-2.82D-08 OVMax= 3.03D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.680975172358 Delta-E= -0.000000023927 Rises=F Damp=F - DIIS: error= 1.23D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.680975172358 IErMin=11 ErrMin= 1.23D-06 - ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 5.66D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.161D-03 0.235D-02-0.885D-02-0.670D-02 0.807D-02 0.421D-01 - Coeff-Com: 0.748D-01-0.186D+00-0.422D+00 0.173D+00 0.132D+01 - Coeff: -0.161D-03 0.235D-02-0.885D-02-0.670D-02 0.807D-02 0.421D-01 - Coeff: 0.748D-01-0.186D+00-0.422D+00 0.173D+00 0.132D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=7.22D-07 MaxDP=3.33D-05 DE=-2.39D-08 OVMax= 2.10D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -230.680975178824 Delta-E= -0.000000006467 Rises=F Damp=F - DIIS: error= 4.74D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.680975178824 IErMin=12 ErrMin= 4.74D-07 - ErrMax= 4.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 1.46D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.558D-05-0.658D-04 0.117D-02 0.225D-03-0.403D-02-0.105D-01 - Coeff-Com: 0.146D-01 0.633D-01 0.626D-01-0.396D+00 0.253D+00 0.102D+01 - Coeff: -0.558D-05-0.658D-04 0.117D-02 0.225D-03-0.403D-02-0.105D-01 - Coeff: 0.146D-01 0.633D-01 0.626D-01-0.396D+00 0.253D+00 0.102D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.87D-07 MaxDP=8.51D-06 DE=-6.47D-09 OVMax= 5.71D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.680975179342 Delta-E= -0.000000000517 Rises=F Damp=F - DIIS: error= 2.14D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.680975179342 IErMin=13 ErrMin= 2.14D-07 - ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-11 BMatP= 2.77D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.251D-04-0.412D-03 0.176D-02 0.122D-02-0.222D-02-0.108D-01 - Coeff-Com: -0.655D-02 0.437D-01 0.960D-01-0.142D+00-0.160D+00 0.247D+00 - Coeff-Com: 0.932D+00 - Coeff: 0.251D-04-0.412D-03 0.176D-02 0.122D-02-0.222D-02-0.108D-01 - Coeff: -0.655D-02 0.437D-01 0.960D-01-0.142D+00-0.160D+00 0.247D+00 - Coeff: 0.932D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=5.60D-08 MaxDP=2.33D-06 DE=-5.17D-10 OVMax= 1.72D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -230.680975179397 Delta-E= -0.000000000056 Rises=F Damp=F - DIIS: error= 9.32D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.680975179397 IErMin=14 ErrMin= 9.32D-08 - ErrMax= 9.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-12 BMatP= 4.79D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.600D-06 0.360D-04-0.344D-03-0.800D-04 0.104D-02 0.192D-02 - Coeff-Com: -0.139D-02-0.185D-01-0.112D-01 0.862D-01-0.523D-01-0.226D+00 - Coeff-Com: 0.631D-01 0.116D+01 - Coeff: -0.600D-06 0.360D-04-0.344D-03-0.800D-04 0.104D-02 0.192D-02 - Coeff: -0.139D-02-0.185D-01-0.112D-01 0.862D-01-0.523D-01-0.226D+00 - Coeff: 0.631D-01 0.116D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.02D-08 MaxDP=6.23D-07 DE=-5.56D-11 OVMax= 5.59D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -230.680975179403 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 1.94D-08 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -230.680975179403 IErMin=15 ErrMin= 1.94D-08 - ErrMax= 1.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-13 BMatP= 7.40D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.323D-05 0.518D-04-0.207D-03-0.159D-03 0.357D-03 0.116D-02 - Coeff-Com: 0.115D-02-0.595D-02-0.108D-01 0.184D-01 0.165D-01-0.404D-01 - Coeff-Com: -0.888D-01 0.453D-01 0.106D+01 - Coeff: -0.323D-05 0.518D-04-0.207D-03-0.159D-03 0.357D-03 0.116D-02 - Coeff: 0.115D-02-0.595D-02-0.108D-01 0.184D-01 0.165D-01-0.404D-01 - Coeff: -0.888D-01 0.453D-01 0.106D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=4.08D-09 MaxDP=1.14D-07 DE=-5.57D-12 OVMax= 7.79D-07 - - SCF Done: E(UM062X) = -230.680975179 A.U. after 15 cycles - NFock= 15 Conv=0.41D-08 -V/T= 2.0050 - = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5030 - = 0.000000000000E+00 - KE= 2.295237947452D+02 PE=-7.917814086752D+02 EE= 2.062439316070D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7559, after 0.7500 - Leave Link 502 at Thu May 23 11:45:03 2019, MaxMem= 671088640 cpu: 131.4 elap: 20.1 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:45:03 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:45:03 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:45:06 2019, MaxMem= 671088640 cpu: 57.5 elap: 2.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 9.13389182D-02 1.19602540D-01-7.01260082D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.001752848 0.000387257 0.001667904 - 2 8 0.035667573 -0.004257154 -0.011036352 - 3 6 0.000838150 -0.001126857 -0.002452343 - 4 6 -0.002127725 -0.004079737 0.001359357 - 5 1 0.001178729 -0.000241221 -0.000169508 - 6 1 -0.000965780 0.000819191 -0.000510084 - 7 1 0.000652310 -0.000017949 0.001834556 - 8 1 -0.001750149 0.001133713 -0.001535937 - 9 1 0.001353619 -0.001151012 0.000267133 - 10 1 -0.001453840 -0.001398421 -0.001989144 - 11 1 -0.035145734 0.009932190 0.012564418 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.035667573 RMS 0.009480345 - Leave Link 716 at Thu May 23 11:45:06 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.037772007 RMS 0.006515761 - Search for a local minimum. - Step number 9 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .11272D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 3 4 5 6 9 - 8 - DE= 1.96D-04 DEPred=-4.54D-06 R=-4.32D+01 - Trust test=-4.32D+01 RLast= 5.95D-01 DXMaxT set to 1.21D-01 - ITU= -1 -1 -1 1 1 -1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00068 0.00527 0.00907 0.02474 0.03950 - Eigenvalues --- 0.05150 0.05635 0.05837 0.11284 0.13509 - Eigenvalues --- 0.14445 0.15663 0.15989 0.16378 0.17635 - Eigenvalues --- 0.19751 0.31136 0.32337 0.32589 0.32786 - Eigenvalues --- 0.32974 0.39408 0.53819 0.588611000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - RFO step: Lambda=-2.68863595D-05 EMin= 6.75384474D-04 - Quartic linear search produced a step of -0.86952. - Iteration 1 RMS(Cart)= 0.06886277 RMS(Int)= 0.01360835 - Iteration 2 RMS(Cart)= 0.01806512 RMS(Int)= 0.00025223 - Iteration 3 RMS(Cart)= 0.00039978 RMS(Int)= 0.00000655 - Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000655 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.77D-01 DCOld= 1.00D+10 DXMaxT= 1.21D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53286 0.00014 0.00334 0.00077 0.00411 2.53697 - R2 1.83507 -0.00252 -0.00450 -0.00028 -0.00478 1.83030 - R3 2.58167 0.03777 0.00000 0.00000 0.00000 2.58167 - R4 2.87214 -0.00115 -0.00372 0.00020 -0.00352 2.86862 - R5 2.06447 -0.00105 -0.00239 0.00031 -0.00208 2.06240 - R6 2.06103 -0.00113 -0.00277 -0.00013 -0.00290 2.05814 - R7 2.06382 -0.00191 -0.00505 -0.00008 -0.00513 2.05869 - R8 2.06770 -0.00185 -0.00620 0.00007 -0.00612 2.06158 - R9 2.06093 -0.00137 -0.00281 -0.00044 -0.00325 2.05767 - R10 2.20401 -0.00207 0.00000 0.00000 0.00000 2.20401 - A1 1.83476 -0.00244 -0.01106 0.00197 -0.00910 1.82566 - A2 1.87686 0.00136 0.00395 0.00393 0.00788 1.88473 - A3 1.94449 -0.00097 -0.00253 0.00047 -0.00206 1.94243 - A4 1.93554 0.00102 0.00642 0.00184 0.00826 1.94380 - A5 1.93847 0.00051 0.00238 -0.00266 -0.00028 1.93819 - A6 1.88305 -0.00025 -0.00497 0.00078 -0.00420 1.87885 - A7 1.87580 0.00030 0.00039 -0.00046 -0.00008 1.87572 - A8 1.88387 -0.00064 -0.00208 0.00005 -0.00202 1.88184 - A9 1.95269 0.00037 0.00823 -0.00093 0.00732 1.96001 - A10 1.96119 0.00134 0.00357 0.00116 0.00472 1.96591 - A11 1.96021 -0.00242 -0.01504 -0.00217 -0.01721 1.94300 - A12 1.90790 -0.00089 -0.00638 -0.00008 -0.00646 1.90144 - A13 1.80508 0.00199 0.03183 0.00412 0.03596 1.84104 - A14 1.86858 -0.00041 -0.02189 -0.00193 -0.02382 1.84476 - A15 2.58462 0.01338 -0.00000 0.00000 -0.00000 2.58462 - D1 -1.72474 -0.00000 -0.00425 -0.00810 -0.01235 -1.73709 - D2 1.27602 0.00019 0.24612 0.01630 0.26242 1.53844 - D3 1.09614 -0.00047 -0.01003 0.00601 -0.00403 1.09212 - D4 -1.05785 -0.00059 -0.01061 0.00595 -0.00467 -1.06252 - D5 3.11723 0.00072 0.02565 0.00918 0.03483 -3.13112 - D6 -1.00164 -0.00019 -0.00637 0.00346 -0.00290 -1.00455 - D7 3.12755 -0.00031 -0.00694 0.00340 -0.00355 3.12400 - D8 1.01944 0.00100 0.02932 0.00664 0.03596 1.05540 - D9 -3.09645 -0.00040 -0.00964 0.00394 -0.00569 -3.10214 - D10 1.03274 -0.00052 -0.01022 0.00388 -0.00633 1.02641 - D11 -1.07536 0.00079 0.02605 0.00712 0.03317 -1.04219 - D12 -2.87833 -0.00016 -0.27301 0.02998 -0.24301 -3.12134 - D13 -0.76991 0.00026 -0.25132 0.03028 -0.22104 -0.99095 - D14 1.24421 -0.00000 -0.25357 0.03126 -0.22233 1.02188 - Item Value Threshold Converged? - Maximum Force 0.002520 0.002500 NO - RMS Force 0.001127 0.001667 YES - Maximum Displacement 0.176800 0.010000 NO - RMS Displacement 0.079705 0.006667 NO - Predicted change in Energy=-3.209181D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:45:06 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.622762 -0.494961 0.077125 - 2 8 0 1.854689 -0.043544 -0.927173 - 3 6 0 -1.566826 -0.401170 0.078606 - 4 6 0 -0.326526 0.472438 0.025635 - 5 1 0 -2.393736 0.114002 0.570453 - 6 1 0 -1.379550 -1.323471 0.626756 - 7 1 0 -1.898897 -0.670404 -0.923423 - 8 1 0 0.046915 0.721850 1.019863 - 9 1 0 -0.485958 1.393181 -0.533348 - 10 1 0 2.972875 0.305334 0.495500 - 11 1 0 0.554154 -0.073354 -0.509894 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.342508 0.000000 - 3 C 4.190638 3.584167 0.000000 - 4 C 3.104321 2.435524 1.518006 0.000000 - 5 H 5.077347 4.507418 1.091373 2.167639 0.000000 - 6 H 4.123957 3.809620 1.089119 2.166909 1.760134 - 7 H 4.634358 3.805572 1.089412 2.163134 1.758358 - 8 H 3.000728 2.764927 2.179747 1.090941 2.555039 - 9 H 3.688075 2.774510 2.182305 1.088874 2.548390 - 10 H 0.968550 1.842839 4.613224 3.336876 5.370544 - 11 H 2.191229 1.366163 2.225388 1.166309 3.145204 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.760475 0.000000 - 8 H 2.524415 3.082355 0.000000 - 9 H 3.086186 2.531193 1.774008 0.000000 - 10 H 4.649068 5.167163 3.001614 3.769014 0.000000 - 11 H 2.567874 2.558307 1.797164 1.798084 2.646589 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 1.62D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.980706 0.528144 -0.027912 - 2 8 0 1.290612 -0.548869 0.379690 - 3 6 0 -2.193691 0.280438 0.245028 - 4 6 0 -0.980566 -0.295707 -0.462591 - 5 1 0 -3.075872 0.255704 -0.397031 - 6 1 0 -2.027501 1.316136 0.538101 - 7 1 0 -2.428049 -0.287200 1.144852 - 8 1 0 -0.703732 0.281470 -1.345984 - 9 1 0 -1.118034 -1.337068 -0.749502 - 10 1 0 2.268272 0.308274 -0.926273 - 11 1 0 -0.040079 -0.279902 0.226982 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.5679658 2.5910887 2.5295690 - Leave Link 202 at Thu May 23 11:45:06 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 124.8291203031 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:45:06 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.14D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:45:07 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:45:07 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23656.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.998176 0.060359 -0.000693 0.000061 Ang= 6.92 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999104 0.042275 -0.000227 0.001834 Ang= 4.85 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 1.30D-01 - Max alpha theta= 3.252 degrees. - Max beta theta= 3.415 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5030 - Leave Link 401 at Thu May 23 11:45:07 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.680529899992 - DIIS: error= 1.13D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.680529899992 IErMin= 1 ErrMin= 1.13D-03 - ErrMax= 1.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 1.51D-03 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.963 Goal= None Shift= 0.000 - Gap= 19.705 Goal= None Shift= 0.000 - GapD= 19.705 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=7.75D-05 MaxDP=1.89D-03 OVMax= 6.88D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -230.681038463813 Delta-E= -0.000508563821 Rises=F Damp=F - DIIS: error= 2.13D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.681038463813 IErMin= 2 ErrMin= 2.13D-04 - ErrMax= 2.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-05 BMatP= 1.51D-03 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03 - Coeff-Com: -0.138D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.138D+00 0.114D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=2.51D-05 MaxDP=6.36D-04 DE=-5.09D-04 OVMax= 2.71D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.681064644941 Delta-E= -0.000026181128 Rises=F Damp=F - DIIS: error= 1.67D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.681064644941 IErMin= 3 ErrMin= 1.67D-04 - ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-05 BMatP= 6.27D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 - Coeff-Com: -0.913D-01 0.584D+00 0.507D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.911D-01 0.583D+00 0.508D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=8.70D-06 MaxDP=2.86D-04 DE=-2.62D-05 OVMax= 1.00D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.681071493419 Delta-E= -0.000006848478 Rises=F Damp=F - DIIS: error= 4.86D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.681071493419 IErMin= 4 ErrMin= 4.86D-05 - ErrMax= 4.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-06 BMatP= 4.16D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.652D-02-0.121D+00 0.191D+00 0.923D+00 - Coeff: 0.652D-02-0.121D+00 0.191D+00 0.923D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=4.90D-06 MaxDP=1.72D-04 DE=-6.85D-06 OVMax= 7.11D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.681072724169 Delta-E= -0.000001230750 Rises=F Damp=F - DIIS: error= 1.18D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.681072724169 IErMin= 5 ErrMin= 1.18D-05 - ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 3.91D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.697D-02-0.625D-01 0.105D-01 0.198D+00 0.847D+00 - Coeff: 0.697D-02-0.625D-01 0.105D-01 0.198D+00 0.847D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=1.61D-06 MaxDP=6.14D-05 DE=-1.23D-06 OVMax= 3.43D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.681072889539 Delta-E= -0.000000165369 Rises=F Damp=F - DIIS: error= 8.07D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.681072889539 IErMin= 6 ErrMin= 8.07D-06 - ErrMax= 8.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-08 BMatP= 1.86D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.117D-03 0.101D-01-0.233D-01-0.100D+00 0.178D-01 0.110D+01 - Coeff: -0.117D-03 0.101D-01-0.233D-01-0.100D+00 0.178D-01 0.110D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=1.51D-06 MaxDP=6.73D-05 DE=-1.65D-07 OVMax= 4.16D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.681073002569 Delta-E= -0.000000113031 Rises=F Damp=F - DIIS: error= 6.50D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.681073002569 IErMin= 7 ErrMin= 6.50D-06 - ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 5.83D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.258D-02 0.270D-01-0.120D-01-0.110D+00-0.356D+00 0.471D+00 - Coeff-Com: 0.982D+00 - Coeff: -0.258D-02 0.270D-01-0.120D-01-0.110D+00-0.356D+00 0.471D+00 - Coeff: 0.982D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=1.45D-06 MaxDP=5.60D-05 DE=-1.13D-07 OVMax= 3.81D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.681073083569 Delta-E= -0.000000081000 Rises=F Damp=F - DIIS: error= 4.24D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.681073083569 IErMin= 8 ErrMin= 4.24D-06 - ErrMax= 4.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 3.61D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.632D-03-0.121D-01 0.156D-01 0.803D-01 0.889D-01-0.711D+00 - Coeff-Com: -0.416D+00 0.195D+01 - Coeff: 0.632D-03-0.121D-01 0.156D-01 0.803D-01 0.889D-01-0.711D+00 - Coeff: -0.416D+00 0.195D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=2.01D-06 MaxDP=8.43D-05 DE=-8.10D-08 OVMax= 5.66D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.681073145099 Delta-E= -0.000000061530 Rises=F Damp=F - DIIS: error= 1.87D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.681073145099 IErMin= 9 ErrMin= 1.87D-06 - ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-09 BMatP= 1.28D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.948D-03-0.121D-01 0.100D-01 0.591D-01 0.146D+00-0.403D+00 - Coeff-Com: -0.514D+00 0.784D+00 0.928D+00 - Coeff: 0.948D-03-0.121D-01 0.100D-01 0.591D-01 0.146D+00-0.403D+00 - Coeff: -0.514D+00 0.784D+00 0.928D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=8.57D-07 MaxDP=3.68D-05 DE=-6.15D-08 OVMax= 2.36D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.681073153928 Delta-E= -0.000000008829 Rises=F Damp=F - DIIS: error= 5.72D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.681073153928 IErMin=10 ErrMin= 5.72D-07 - ErrMax= 5.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-10 BMatP= 3.53D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.934D-05 0.615D-03-0.120D-02-0.870D-02 0.116D-01 0.823D-01 - Coeff-Com: -0.202D-01-0.254D+00 0.174D+00 0.102D+01 - Coeff: 0.934D-05 0.615D-03-0.120D-02-0.870D-02 0.116D-01 0.823D-01 - Coeff: -0.202D-01-0.254D+00 0.174D+00 0.102D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=2.09D-07 MaxDP=9.56D-06 DE=-8.83D-09 OVMax= 5.95D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -230.681073154425 Delta-E= -0.000000000497 Rises=F Damp=F - DIIS: error= 1.91D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.681073154425 IErMin=11 ErrMin= 1.91D-07 - ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-11 BMatP= 3.44D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.798D-04 0.118D-02-0.116D-02-0.703D-02-0.909D-02 0.551D-01 - Coeff-Com: 0.311D-01-0.120D+00-0.376D-01 0.231D+00 0.856D+00 - Coeff: -0.798D-04 0.118D-02-0.116D-02-0.703D-02-0.909D-02 0.551D-01 - Coeff: 0.311D-01-0.120D+00-0.376D-01 0.231D+00 0.856D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=2.78D-08 MaxDP=1.27D-06 DE=-4.97D-10 OVMax= 7.32D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -230.681073154440 Delta-E= -0.000000000015 Rises=F Damp=F - DIIS: error= 3.96D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.681073154440 IErMin=12 ErrMin= 3.96D-08 - ErrMax= 3.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 2.40D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.478D-05-0.356D-05 0.674D-04 0.439D-03-0.162D-02-0.414D-02 - Coeff-Com: 0.210D-03 0.214D-01-0.189D-01-0.825D-01 0.224D-01 0.106D+01 - Coeff: -0.478D-05-0.356D-05 0.674D-04 0.439D-03-0.162D-02-0.414D-02 - Coeff: 0.210D-03 0.214D-01-0.189D-01-0.825D-01 0.224D-01 0.106D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=7.63D-09 MaxDP=2.45D-07 DE=-1.51D-11 OVMax= 1.37D-06 - - SCF Done: E(UM062X) = -230.681073154 A.U. after 12 cycles - NFock= 12 Conv=0.76D-08 -V/T= 2.0050 - = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5029 - = 0.000000000000E+00 - KE= 2.295433021923D+02 PE=-7.908007779168D+02 EE= 2.057472822670D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7559, after 0.7500 - Leave Link 502 at Thu May 23 11:45:22 2019, MaxMem= 671088640 cpu: 105.9 elap: 14.7 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:45:22 2019, MaxMem= 671088640 cpu: 4.2 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:45:22 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:45:25 2019, MaxMem= 671088640 cpu: 53.2 elap: 2.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.11825694D-01 5.51622596D-02-7.01484568D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000149506 -0.000089102 -0.000215020 - 2 8 0.035436899 -0.004019167 -0.012732253 - 3 6 0.000158847 0.000485503 -0.000840715 - 4 6 -0.001764762 -0.006189232 -0.000593479 - 5 1 0.000203588 -0.000226955 0.000019821 - 6 1 -0.000099980 -0.000077202 -0.000058596 - 7 1 -0.000262220 -0.000094861 0.000190471 - 8 1 0.000188325 0.000053365 -0.000496466 - 9 1 0.000010130 0.000134840 0.000044471 - 10 1 -0.000133389 0.000246815 -0.000204858 - 11 1 -0.033587932 0.009775998 0.014886625 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.035436899 RMS 0.009411210 - Leave Link 716 at Thu May 23 11:45:25 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.037385135 RMS 0.006338064 - Search for a local minimum. - Step number 10 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .26309D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 3 4 5 6 9 - 10 8 - DE= 9.80D-05 DEPred=-3.21D-05 R=-3.05D+00 - Trust test=-3.05D+00 RLast= 1.23D-01 DXMaxT set to 6.06D-02 - ITU= -1 -1 -1 -1 1 1 -1 1 1 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.93623. - Iteration 1 RMS(Cart)= 0.02565277 RMS(Int)= 0.00035518 - Iteration 2 RMS(Cart)= 0.00061103 RMS(Int)= 0.00000012 - Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000004 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 6.84D-02 DCOld= 1.00D+10 DXMaxT= 6.06D-02 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53697 -0.00052 -0.00025 0.00000 -0.00025 2.53673 - R2 1.83030 0.00009 -0.00037 0.00000 -0.00037 1.82993 - R3 2.58167 0.03739 -0.00000 0.00000 -0.00000 2.58167 - R4 2.86862 -0.00008 -0.00071 0.00000 -0.00071 2.86790 - R5 2.06240 -0.00024 -0.00063 0.00000 -0.00063 2.06177 - R6 2.05814 0.00003 -0.00027 0.00000 -0.00027 2.05787 - R7 2.05869 -0.00009 -0.00064 0.00000 -0.00064 2.05805 - R8 2.06158 -0.00040 -0.00094 0.00000 -0.00094 2.06064 - R9 2.05767 0.00011 0.00002 0.00000 0.00002 2.05770 - R10 2.20401 -0.00239 0.00000 0.00000 0.00000 2.20401 - A1 1.82566 -0.00067 -0.00339 0.00000 -0.00339 1.82226 - A2 1.88473 0.00014 -0.00312 0.00000 -0.00312 1.88161 - A3 1.94243 -0.00007 -0.00079 0.00000 -0.00079 1.94163 - A4 1.94380 0.00003 -0.00083 0.00000 -0.00082 1.94298 - A5 1.93819 0.00053 0.00283 0.00000 0.00283 1.94102 - A6 1.87885 -0.00010 -0.00142 0.00000 -0.00142 1.87743 - A7 1.87572 -0.00018 0.00049 0.00000 0.00049 1.87622 - A8 1.88184 -0.00024 -0.00035 0.00000 -0.00035 1.88150 - A9 1.96001 0.00051 0.00201 0.00000 0.00201 1.96202 - A10 1.96591 -0.00017 -0.00057 0.00000 -0.00057 1.96534 - A11 1.94300 0.00004 -0.00008 0.00000 -0.00008 1.94292 - A12 1.90144 -0.00015 -0.00082 0.00000 -0.00082 1.90062 - A13 1.84104 -0.00029 0.00060 0.00000 0.00060 1.84164 - A14 1.84476 0.00002 -0.00127 0.00000 -0.00127 1.84349 - A15 2.58462 0.01268 -0.00000 0.00000 -0.00000 2.58462 - D1 -1.73709 -0.00003 0.00699 0.00000 0.00699 -1.73011 - D2 1.53844 -0.00071 0.01931 0.00000 0.01931 1.55775 - D3 1.09212 -0.00008 -0.00703 0.00000 -0.00703 1.08508 - D4 -1.06252 -0.00015 -0.00706 0.00000 -0.00706 -1.06957 - D5 -3.13112 -0.00008 -0.00499 0.00000 -0.00499 -3.13612 - D6 -1.00455 0.00007 -0.00414 0.00000 -0.00414 -1.00868 - D7 3.12400 0.00001 -0.00416 0.00000 -0.00416 3.11985 - D8 1.05540 0.00007 -0.00210 0.00000 -0.00210 1.05330 - D9 -3.10214 -0.00000 -0.00505 0.00000 -0.00505 -3.10719 - D10 1.02641 -0.00007 -0.00507 0.00000 -0.00507 1.02134 - D11 -1.04219 -0.00000 -0.00301 0.00000 -0.00301 -1.04520 - D12 -3.12134 -0.00033 -0.06644 0.00000 -0.06644 3.09540 - D13 -0.99095 0.00013 -0.06365 0.00000 -0.06365 -1.05461 - D14 1.02188 -0.00016 -0.06487 0.00000 -0.06487 0.95700 - Item Value Threshold Converged? - Maximum Force 0.000714 0.002500 YES - RMS Force 0.000263 0.001667 YES - Maximum Displacement 0.068411 0.010000 NO - RMS Displacement 0.025527 0.006667 NO - Predicted change in Energy=-1.075630D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:45:25 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.638115 -0.476535 0.076234 - 2 8 0 1.849808 -0.063997 -0.928932 - 3 6 0 -1.574510 -0.397443 0.073362 - 4 6 0 -0.323069 0.460378 0.038237 - 5 1 0 -2.399133 0.125965 0.559582 - 6 1 0 -1.404647 -1.323437 0.620674 - 7 1 0 -1.900654 -0.659949 -0.932026 - 8 1 0 0.040624 0.706306 1.036395 - 9 1 0 -0.463521 1.382781 -0.523117 - 10 1 0 2.979245 0.341536 0.466238 - 11 1 0 0.557642 -0.095704 -0.486548 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.342377 0.000000 - 3 C 4.213369 3.583536 0.000000 - 4 C 3.106101 2.435524 1.517628 0.000000 - 5 H 5.096126 4.506135 1.091040 2.166489 0.000000 - 6 H 4.166244 3.818239 1.088976 2.165881 1.758835 - 7 H 4.653026 3.797516 1.089074 2.164559 1.758134 - 8 H 3.011309 2.780112 2.180448 1.090446 2.552755 - 9 H 3.665573 2.758504 2.181577 1.088886 2.549199 - 10 H 0.968356 1.840268 4.630025 3.332054 5.383505 - 11 H 2.188636 1.366163 2.224998 1.166309 3.144207 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759863 0.000000 - 8 H 2.526161 3.083811 0.000000 - 9 H 3.085059 2.530869 1.773093 0.000000 - 10 H 4.691961 5.174121 3.015565 3.730369 0.000000 - 11 H 2.565901 2.561258 1.797187 1.797227 2.638777 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 1.64D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.993409 0.517901 0.020592 - 2 8 0 1.285121 -0.578857 0.332724 - 3 6 0 -2.203226 0.239348 0.271862 - 4 6 0 -0.978246 -0.225135 -0.494215 - 5 1 0 -3.081814 0.279021 -0.373799 - 6 1 0 -2.056035 1.234778 0.688184 - 7 1 0 -2.432252 -0.435472 1.095420 - 8 1 0 -0.710728 0.455646 -1.302945 - 9 1 0 -1.094818 -1.228181 -0.901623 - 10 1 0 2.275737 0.370241 -0.893848 - 11 1 0 -0.039499 -0.273661 0.196203 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.8919607 2.5735425 2.5215156 - Leave Link 202 at Thu May 23 11:45:25 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 124.7940261654 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:45:25 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.14D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:45:26 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:45:26 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23656.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999987 0.005163 -0.000043 0.000001 Ang= 0.59 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.998475 -0.055204 0.000650 -0.000061 Ang= -6.33 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 6.38D-02 - Max alpha theta= 0.981 degrees. - Max beta theta= 0.995 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5030 - Leave Link 401 at Thu May 23 11:45:26 2019, MaxMem= 671088640 cpu: 5.0 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.681174304795 - DIIS: error= 1.48D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.681174304795 IErMin= 1 ErrMin= 1.48D-05 - ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 1.27D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 19.978 Goal= None Shift= 0.000 - Gap= 19.965 Goal= None Shift= 0.000 - RMSDP=7.63D-07 MaxDP=1.81D-05 OVMax= 2.92D-05 - - Cycle 2 Pass 1 IDiag 1: - E= -230.681174323340 Delta-E= -0.000000018545 Rises=F Damp=F - DIIS: error= 1.27D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.681174323340 IErMin= 2 ErrMin= 1.27D-06 - ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 1.27D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.446D-01 0.104D+01 - Coeff: -0.446D-01 0.104D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.16D-07 MaxDP=3.98D-06 DE=-1.85D-08 OVMax= 7.14D-06 - - Cycle 3 Pass 1 IDiag 1: - E= -230.681174323573 Delta-E= -0.000000000233 Rises=F Damp=F - DIIS: error= 8.00D-07 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.681174323573 IErMin= 3 ErrMin= 8.00D-07 - ErrMax= 8.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-10 BMatP= 1.37D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.274D-01 0.489D+00 0.538D+00 - Coeff: -0.274D-01 0.489D+00 0.538D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=4.65D-08 MaxDP=1.88D-06 DE=-2.33D-10 OVMax= 5.83D-06 - - Cycle 4 Pass 1 IDiag 1: - E= -230.681174323739 Delta-E= -0.000000000166 Rises=F Damp=F - DIIS: error= 2.42D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.681174323739 IErMin= 4 ErrMin= 2.42D-07 - ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 9.13D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.378D-02 0.186D-01 0.234D+00 0.751D+00 - Coeff: -0.378D-02 0.186D-01 0.234D+00 0.751D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.18D-08 MaxDP=6.63D-07 DE=-1.66D-10 OVMax= 4.92D-06 - - Cycle 5 Pass 1 IDiag 1: - E= -230.681174323774 Delta-E= -0.000000000035 Rises=F Damp=F - DIIS: error= 1.22D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.681174323774 IErMin= 5 ErrMin= 1.22D-07 - ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-11 BMatP= 1.08D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.152D-02-0.546D-01 0.464D-01 0.346D+00 0.660D+00 - Coeff: 0.152D-02-0.546D-01 0.464D-01 0.346D+00 0.660D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.31D-08 MaxDP=5.01D-07 DE=-3.45D-11 OVMax= 3.11D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -230.681174323786 Delta-E= -0.000000000012 Rises=F Damp=F - DIIS: error= 8.74D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.681174323786 IErMin= 6 ErrMin= 8.74D-08 - ErrMax= 8.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-12 BMatP= 2.27D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.122D-02-0.139D-01-0.446D-01-0.137D+00 0.791D-01 0.111D+01 - Coeff: 0.122D-02-0.139D-01-0.446D-01-0.137D+00 0.791D-01 0.111D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.70D-08 MaxDP=7.35D-07 DE=-1.22D-11 OVMax= 5.15D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -230.681174323800 Delta-E= -0.000000000014 Rises=F Damp=F - DIIS: error= 6.66D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.681174323800 IErMin= 7 ErrMin= 6.66D-08 - ErrMax= 6.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-12 BMatP= 6.35D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.118D-02 0.392D-01-0.202D-01-0.228D+00-0.527D+00-0.935D-01 - Coeff-Com: 0.183D+01 - Coeff: -0.118D-02 0.392D-01-0.202D-01-0.228D+00-0.527D+00-0.935D-01 - Coeff: 0.183D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.92D-08 MaxDP=1.27D-06 DE=-1.41D-11 OVMax= 8.42D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -230.681174323818 Delta-E= -0.000000000018 Rises=F Damp=F - DIIS: error= 2.95D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.681174323818 IErMin= 8 ErrMin= 2.95D-08 - ErrMax= 2.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-13 BMatP= 3.39D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.835D-03 0.182D-01 0.814D-02-0.292D-01-0.184D+00-0.420D+00 - Coeff-Com: 0.630D+00 0.977D+00 - Coeff: -0.835D-03 0.182D-01 0.814D-02-0.292D-01-0.184D+00-0.420D+00 - Coeff: 0.630D+00 0.977D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.27D-08 MaxDP=5.58D-07 DE=-1.75D-11 OVMax= 3.64D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -230.681174323821 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 1.35D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.681174323821 IErMin= 9 ErrMin= 1.35D-08 - ErrMax= 1.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-13 BMatP= 8.31D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.215D-03-0.882D-02 0.704D-02 0.658D-01 0.143D+00-0.723D-01 - Coeff-Com: -0.431D+00 0.114D+00 0.118D+01 - Coeff: 0.215D-03-0.882D-02 0.704D-02 0.658D-01 0.143D+00-0.723D-01 - Coeff: -0.431D+00 0.114D+00 0.118D+01 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=5.95D-09 MaxDP=2.56D-07 DE=-3.35D-12 OVMax= 1.55D-06 - - SCF Done: E(UM062X) = -230.681174324 A.U. after 9 cycles - NFock= 9 Conv=0.59D-08 -V/T= 2.0049 - = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5030 - = 0.000000000000E+00 - KE= 2.295471513981D+02 PE=-7.907343677826D+02 EE= 2.057120158953D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7559, after 0.7500 - Leave Link 502 at Thu May 23 11:45:37 2019, MaxMem= 671088640 cpu: 87.9 elap: 11.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:45:38 2019, MaxMem= 671088640 cpu: 4.1 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:45:38 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:45:41 2019, MaxMem= 671088640 cpu: 61.3 elap: 3.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.09497632D-01 1.12292728D-01-6.96243715D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000089807 0.000135762 -0.000113899 - 2 8 0.034794631 -0.003962119 -0.013331665 - 3 6 0.000064717 -0.000299544 0.000479477 - 4 6 -0.001540540 -0.005839492 -0.001902591 - 5 1 -0.000097388 0.000054739 -0.000089868 - 6 1 -0.000044429 0.000085781 -0.000066241 - 7 1 0.000058250 0.000074661 -0.000035144 - 8 1 0.000026905 0.000044376 0.000093137 - 9 1 -0.000023196 -0.000141366 0.000073874 - 10 1 0.000098230 -0.000135723 0.000050204 - 11 1 -0.033426987 0.009982924 0.014842715 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.034794631 RMS 0.009345222 - Leave Link 716 at Thu May 23 11:45:41 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.037322960 RMS 0.006342561 - Search for a local minimum. - Step number 11 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .12713D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 3 4 5 6 9 - 8 10 11 - ITU= 0 -1 -1 -1 -1 1 1 -1 1 1 0 - Eigenvalues --- 0.00035 0.00503 0.02259 0.02577 0.03199 - Eigenvalues --- 0.05102 0.05595 0.05936 0.11607 0.13636 - Eigenvalues --- 0.14683 0.15435 0.16242 0.16614 0.18152 - Eigenvalues --- 0.22431 0.31121 0.32387 0.32595 0.32791 - Eigenvalues --- 0.33899 0.40385 0.53598 0.624151000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 - RFO step: Lambda=-8.84214680D-05. - NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -1.01D-04 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.6783360088D-01 NUsed= 2 OKEnD=T EnDIS=F - InvSVX: RCond= 2.24D-03 Info= 0 Equed=N FErr= 2.93D-14 BErr= 1.63D-17 - Old DIIS coefficients: -3.07388 4.07388 - DidBck=T Rises=F RFO-DIIS coefs: -2.00000 3.00000 - Iteration 1 RMS(Cart)= 0.04645087 RMS(Int)= 0.01490826 - Iteration 2 RMS(Cart)= 0.01695366 RMS(Int)= 0.00015918 - Iteration 3 RMS(Cart)= 0.00039612 RMS(Int)= 0.00000155 - Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000155 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.64D-01 DCOld= 1.00D+10 DXMaxT= 6.06D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53673 0.00008 0.00074 0.00082 0.00157 2.53829 - R2 1.82993 -0.00005 0.00110 0.00050 0.00160 1.83153 - R3 2.58167 0.03732 0.00000 0.00000 0.00000 2.58167 - R4 2.86790 0.00007 0.00214 0.00027 0.00241 2.87031 - R5 2.06177 0.00006 0.00189 0.00009 0.00198 2.06374 - R6 2.05787 -0.00012 0.00081 0.00078 0.00159 2.05945 - R7 2.05805 0.00000 0.00192 0.00051 0.00243 2.06048 - R8 2.06064 0.00010 0.00281 -0.00122 0.00159 2.06224 - R9 2.05770 -0.00015 -0.00007 0.00116 0.00109 2.05879 - R10 2.20401 -0.00236 0.00000 0.00000 -0.00000 2.20401 - A1 1.82226 0.00030 0.01018 -0.00528 0.00491 1.82717 - A2 1.88161 0.00040 0.00936 0.00196 0.01132 1.89294 - A3 1.94163 0.00006 0.00238 0.00076 0.00315 1.94478 - A4 1.94298 0.00009 0.00247 -0.00194 0.00053 1.94351 - A5 1.94102 -0.00018 -0.00848 0.00423 -0.00424 1.93677 - A6 1.87743 0.00000 0.00426 -0.00233 0.00193 1.87936 - A7 1.87622 -0.00000 -0.00148 0.00013 -0.00134 1.87487 - A8 1.88150 0.00004 0.00105 -0.00104 0.00001 1.88150 - A9 1.96202 -0.00010 -0.00604 0.00456 -0.00148 1.96054 - A10 1.96534 0.00005 0.00172 -0.00253 -0.00080 1.96454 - A11 1.94292 0.00005 0.00024 -0.00215 -0.00191 1.94101 - A12 1.90062 0.00001 0.00246 0.00041 0.00287 1.90349 - A13 1.84164 0.00004 -0.00180 0.00038 -0.00142 1.84022 - A14 1.84349 -0.00004 0.00382 -0.00079 0.00303 1.84652 - A15 2.58462 0.01303 0.00000 0.00000 0.00000 2.58462 - D1 -1.73011 -0.00007 -0.02096 0.00478 -0.01617 -1.74628 - D2 1.55775 0.00024 -0.05794 -0.17265 -0.23059 1.32716 - D3 1.08508 0.00008 0.02110 -0.00435 0.01675 1.10184 - D4 -1.06957 0.00010 0.02117 -0.00647 0.01470 -1.05487 - D5 -3.13612 0.00009 0.01498 -0.00230 0.01268 -3.12343 - D6 -1.00868 -0.00002 0.01241 -0.00060 0.01181 -0.99687 - D7 3.11985 0.00000 0.01247 -0.00272 0.00976 3.12960 - D8 1.05330 -0.00001 0.00629 0.00145 0.00774 1.06105 - D9 -3.10719 -0.00001 0.01515 -0.00084 0.01431 -3.09288 - D10 1.02134 0.00001 0.01522 -0.00296 0.01226 1.03360 - D11 -1.04520 -0.00000 0.00903 0.00121 0.01024 -1.03496 - D12 3.09540 0.00024 0.19932 0.04918 0.24851 -2.93928 - D13 -1.05461 0.00016 0.19096 0.05374 0.24471 -0.80990 - D14 0.95700 0.00018 0.19462 0.05402 0.24865 1.20565 - Item Value Threshold Converged? - Maximum Force 0.000402 0.002500 YES - RMS Force 0.000127 0.001667 YES - Maximum Displacement 0.164336 0.010000 NO - RMS Displacement 0.059781 0.006667 NO - Predicted change in Energy=-5.304393D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:45:41 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.578000 -0.495673 0.128927 - 2 8 0 1.861749 -0.075739 -0.926933 - 3 6 0 -1.554684 -0.401155 0.083497 - 4 6 0 -0.319432 0.479116 0.003853 - 5 1 0 -2.370028 0.101991 0.607627 - 6 1 0 -1.345802 -1.331248 0.611696 - 7 1 0 -1.916044 -0.657498 -0.912791 - 8 1 0 0.089895 0.709295 0.988931 - 9 1 0 -0.503386 1.410029 -0.531398 - 10 1 0 2.937363 0.314957 0.520200 - 11 1 0 0.542268 -0.054176 -0.573511 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.343206 0.000000 - 3 C 4.134014 3.577552 0.000000 - 4 C 3.059570 2.435524 1.518903 0.000000 - 5 H 5.006928 4.504930 1.092086 2.170646 0.000000 - 6 H 4.040726 3.772541 1.089816 2.168023 1.761599 - 7 H 4.616036 3.822350 1.090359 2.163630 1.759146 - 8 H 2.895207 2.725121 2.181180 1.091288 2.562309 - 9 H 3.682752 2.820960 2.182592 1.089464 2.548076 - 10 H 0.969204 1.844935 4.569684 3.301557 5.312381 - 11 H 2.198304 1.366163 2.224694 1.166309 3.146576 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.761584 0.000000 - 8 H 2.523360 3.083579 0.000000 - 9 H 3.087220 2.532929 1.776066 0.000000 - 10 H 4.589538 5.153124 2.912609 3.760823 0.000000 - 11 H 2.569131 2.553900 1.796874 1.799739 2.658748 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 6.91D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.940864 0.544034 -0.016353 - 2 8 0 1.299207 -0.571530 0.368345 - 3 6 0 -2.175295 0.273493 0.255880 - 4 6 0 -0.967707 -0.286914 -0.475379 - 5 1 0 -3.046873 0.331976 -0.399546 - 6 1 0 -1.979135 1.275883 0.635927 - 7 1 0 -2.445720 -0.357261 1.103172 - 8 1 0 -0.647717 0.353530 -1.298998 - 9 1 0 -1.138488 -1.294247 -0.853594 - 10 1 0 2.239994 0.356623 -0.918991 - 11 1 0 -0.044619 -0.366008 0.233090 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.0532636 2.6412746 2.5717161 - Leave Link 202 at Thu May 23 11:45:41 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 125.1160426370 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:45:41 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.15D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:45:41 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:45:41 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23656.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999536 0.030435 -0.000552 -0.000696 Ang= 3.49 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5030 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.631414032555 - Leave Link 401 at Thu May 23 11:45:42 2019, MaxMem= 671088640 cpu: 11.3 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.677342177782 - DIIS: error= 2.32D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.677342177782 IErMin= 1 ErrMin= 2.32D-03 - ErrMax= 2.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-03 BMatP= 9.57D-03 - IDIUse=3 WtCom= 9.77D-01 WtEn= 2.32D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.895 Goal= None Shift= 0.000 - Gap= 0.923 Goal= None Shift= 0.000 - GapD= 0.895 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.12D-04 MaxDP=4.78D-03 OVMax= 2.00D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -230.680874880077 Delta-E= -0.003532702295 Rises=F Damp=F - DIIS: error= 5.34D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.680874880077 IErMin= 2 ErrMin= 5.34D-04 - ErrMax= 5.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-04 BMatP= 9.57D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.34D-03 - Coeff-Com: -0.159D+00 0.116D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.158D+00 0.116D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=6.51D-05 MaxDP=1.60D-03 DE=-3.53D-03 OVMax= 7.24D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.681118340703 Delta-E= -0.000243460626 Rises=F Damp=F - DIIS: error= 1.55D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.681118340703 IErMin= 3 ErrMin= 1.55D-04 - ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-05 BMatP= 3.66D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 - Coeff-Com: -0.727D-02-0.663D-01 0.107D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.726D-02-0.662D-01 0.107D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.95D-05 MaxDP=5.06D-04 DE=-2.43D-04 OVMax= 2.79D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.681131575457 Delta-E= -0.000013234754 Rises=F Damp=F - DIIS: error= 1.32D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.681131575457 IErMin= 4 ErrMin= 1.32D-04 - ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 2.37D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 - Coeff-Com: 0.143D-01-0.169D+00 0.586D+00 0.569D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.143D-01-0.169D+00 0.586D+00 0.569D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=7.59D-06 MaxDP=2.33D-04 DE=-1.32D-05 OVMax= 9.99D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.681137025813 Delta-E= -0.000005450357 Rises=F Damp=F - DIIS: error= 3.68D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.681137025813 IErMin= 5 ErrMin= 3.68D-05 - ErrMax= 3.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 2.02D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.580D-02-0.493D-01 0.525D-01 0.171D+00 0.821D+00 - Coeff: 0.580D-02-0.493D-01 0.525D-01 0.171D+00 0.821D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=4.38D-06 MaxDP=1.45D-04 DE=-5.45D-06 OVMax= 8.35D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.681138236415 Delta-E= -0.000001210602 Rises=F Damp=F - DIIS: error= 2.76D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.681138236415 IErMin= 6 ErrMin= 2.76D-05 - ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-07 BMatP= 1.64D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.176D-02 0.319D-01-0.169D+00-0.111D+00 0.409D+00 0.841D+00 - Coeff: -0.176D-02 0.319D-01-0.169D+00-0.111D+00 0.409D+00 0.841D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=3.95D-06 MaxDP=1.29D-04 DE=-1.21D-06 OVMax= 1.00D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -230.681139042260 Delta-E= -0.000000805845 Rises=F Damp=F - DIIS: error= 1.49D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.681139042260 IErMin= 7 ErrMin= 1.49D-05 - ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 7.38D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.211D-02 0.231D-01-0.582D-01-0.794D-01-0.129D+00 0.242D+00 - Coeff-Com: 0.100D+01 - Coeff: -0.211D-02 0.231D-01-0.582D-01-0.794D-01-0.129D+00 0.242D+00 - Coeff: 0.100D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=3.16D-06 MaxDP=1.23D-04 DE=-8.06D-07 OVMax= 7.78D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.681139469175 Delta-E= -0.000000426915 Rises=F Damp=F - DIIS: error= 1.02D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.681139469175 IErMin= 8 ErrMin= 1.02D-05 - ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-08 BMatP= 2.17D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.734D-03-0.135D-01 0.710D-01 0.509D-01-0.171D+00-0.351D+00 - Coeff-Com: -0.129D-02 0.141D+01 - Coeff: 0.734D-03-0.135D-01 0.710D-01 0.509D-01-0.171D+00-0.351D+00 - Coeff: -0.129D-02 0.141D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=3.32D-06 MaxDP=1.39D-04 DE=-4.27D-07 OVMax= 8.61D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.681139756779 Delta-E= -0.000000287604 Rises=F Damp=F - DIIS: error= 5.80D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.681139756779 IErMin= 9 ErrMin= 5.80D-06 - ErrMax= 5.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 8.42D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.112D-02-0.139D-01 0.415D-01 0.522D-01 0.928D-02-0.209D+00 - Coeff-Com: -0.387D+00 0.324D+00 0.118D+01 - Coeff: 0.112D-02-0.139D-01 0.415D-01 0.522D-01 0.928D-02-0.209D+00 - Coeff: -0.387D+00 0.324D+00 0.118D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=2.39D-06 MaxDP=1.04D-04 DE=-2.88D-07 OVMax= 6.65D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.681139868783 Delta-E= -0.000000112003 Rises=F Damp=F - DIIS: error= 3.04D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.681139868783 IErMin=10 ErrMin= 3.04D-06 - ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-09 BMatP= 3.29D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.177D-03 0.415D-02-0.269D-01-0.114D-01 0.804D-01 0.116D+00 - Coeff-Com: -0.149D-01-0.636D+00 0.139D+00 0.135D+01 - Coeff: -0.177D-03 0.415D-02-0.269D-01-0.114D-01 0.804D-01 0.116D+00 - Coeff: -0.149D-01-0.636D+00 0.139D+00 0.135D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=1.61D-06 MaxDP=7.11D-05 DE=-1.12D-07 OVMax= 4.65D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.681139898812 Delta-E= -0.000000030029 Rises=F Damp=F - DIIS: error= 8.24D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.681139898812 IErMin=11 ErrMin= 8.24D-07 - ErrMax= 8.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-10 BMatP= 9.39D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.206D-03 0.286D-02-0.103D-01-0.812D-02 0.113D-01 0.390D-01 - Coeff-Com: 0.647D-01-0.157D+00-0.131D+00 0.203D+00 0.987D+00 - Coeff: -0.206D-03 0.286D-02-0.103D-01-0.812D-02 0.113D-01 0.390D-01 - Coeff: 0.647D-01-0.157D+00-0.131D+00 0.203D+00 0.987D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=3.20D-07 MaxDP=1.39D-05 DE=-3.00D-08 OVMax= 9.69D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.681139900156 Delta-E= -0.000000001344 Rises=F Damp=F - DIIS: error= 2.81D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.681139900156 IErMin=12 ErrMin= 2.81D-07 - ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-11 BMatP= 7.37D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.785D-05-0.259D-03 0.185D-02 0.101D-02-0.537D-02-0.115D-01 - Coeff-Com: 0.994D-02 0.448D-01-0.941D-02-0.134D+00 0.142D-01 0.109D+01 - Coeff: 0.785D-05-0.259D-03 0.185D-02 0.101D-02-0.537D-02-0.115D-01 - Coeff: 0.994D-02 0.448D-01-0.941D-02-0.134D+00 0.142D-01 0.109D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=6.24D-08 MaxDP=1.94D-06 DE=-1.34D-09 OVMax= 1.72D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -230.681139900251 Delta-E= -0.000000000095 Rises=F Damp=F - DIIS: error= 1.21D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.681139900251 IErMin=13 ErrMin= 1.21D-07 - ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 9.93D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.284D-04-0.436D-03 0.169D-02 0.138D-02-0.243D-02-0.877D-02 - Coeff-Com: -0.573D-02 0.289D-01 0.201D-01-0.576D-01-0.135D+00 0.238D+00 - Coeff-Com: 0.921D+00 - Coeff: 0.284D-04-0.436D-03 0.169D-02 0.138D-02-0.243D-02-0.877D-02 - Coeff: -0.573D-02 0.289D-01 0.201D-01-0.576D-01-0.135D+00 0.238D+00 - Coeff: 0.921D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=2.01D-08 MaxDP=4.84D-07 DE=-9.54D-11 OVMax= 4.85D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -230.681139900264 Delta-E= -0.000000000013 Rises=F Damp=F - DIIS: error= 5.78D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -230.681139900264 IErMin=14 ErrMin= 5.78D-08 - ErrMax= 5.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 1.69D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.336D-06 0.212D-04-0.280D-03-0.428D-04 0.114D-02 0.102D-02 - Coeff-Com: -0.204D-02-0.837D-02 0.652D-02 0.230D-01-0.214D-01-0.209D+00 - Coeff-Com: 0.174D+00 0.104D+01 - Coeff: 0.336D-06 0.212D-04-0.280D-03-0.428D-04 0.114D-02 0.102D-02 - Coeff: -0.204D-02-0.837D-02 0.652D-02 0.230D-01-0.214D-01-0.209D+00 - Coeff: 0.174D+00 0.104D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=8.87D-09 MaxDP=3.05D-07 DE=-1.27D-11 OVMax= 1.63D-06 - - SCF Done: E(UM062X) = -230.681139900 A.U. after 14 cycles - NFock= 14 Conv=0.89D-08 -V/T= 2.0050 - = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5029 - = 0.000000000000E+00 - KE= 2.295334466465D+02 PE=-7.913674954074D+02 EE= 2.060368662237D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7559, after 0.7500 - Leave Link 502 at Thu May 23 11:46:00 2019, MaxMem= 671088640 cpu: 121.3 elap: 18.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:46:01 2019, MaxMem= 671088640 cpu: 4.1 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:46:01 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:46:03 2019, MaxMem= 671088640 cpu: 53.7 elap: 2.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.07581651D-01 7.91476401D-02-6.96916949D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000197978 0.000349613 -0.000676493 - 2 8 0.036383951 -0.005018083 -0.011177366 - 3 6 0.000069920 -0.000096330 -0.000992767 - 4 6 -0.002802473 -0.005247137 -0.002157274 - 5 1 0.000639325 -0.000161122 -0.000164446 - 6 1 -0.000224306 0.000512555 -0.000388681 - 7 1 0.000032533 0.000016504 0.000822099 - 8 1 -0.000132056 0.000149243 -0.000843845 - 9 1 0.000079300 -0.000200467 0.000444937 - 10 1 -0.000749227 -0.000320694 -0.000623805 - 11 1 -0.033098988 0.010015917 0.015757641 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.036383951 RMS 0.009476259 - Leave Link 716 at Thu May 23 11:46:04 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.037553392 RMS 0.006404055 - Search for a local minimum. - Step number 12 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .48239D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 7 6 9 8 10 - 11 12 - DE= 3.44D-05 DEPred=-5.30D-05 R=-6.49D-01 - Trust test=-6.49D-01 RLast= 4.88D-01 DXMaxT set to 5.00D-02 - ITU= -1 0 -1 -1 -1 -1 1 1 -1 1 1 0 - Eigenvalues --- 0.00065 0.00480 0.01766 0.02599 0.03598 - Eigenvalues --- 0.05082 0.05608 0.05925 0.11589 0.13795 - Eigenvalues --- 0.14532 0.15889 0.16209 0.16591 0.18091 - Eigenvalues --- 0.22749 0.31178 0.32292 0.32602 0.32743 - Eigenvalues --- 0.33880 0.40423 0.52892 0.646021000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 - RFO step: Lambda=-4.80349183D-05. - NNeg= 0 NGDIIS= 3 SimSw= 2.50D-03 Rises=T DC= 3.44D-05 SmlDif= 1.00D-05 - NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.3114452273D-01 NUsed= 3 OKEnD=T EnDIS=T - InvSVX: RCond= 8.84D-04 Info= 0 Equed=N FErr= 3.64D-14 BErr= 5.55D-17 - IWarn = 0 - DidBck=T Rises=T En-DIIS coefs: 0.40784 0.59216 0.00000 - Iteration 1 RMS(Cart)= 0.02413420 RMS(Int)= 0.00059383 - Iteration 2 RMS(Cart)= 0.00138501 RMS(Int)= 0.00000192 - Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000084 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 6.75D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53829 -0.00160 -0.00093 -0.00109 -0.00202 2.53627 - R2 1.83153 -0.00079 -0.00095 -0.00034 -0.00129 1.83024 - R3 2.58167 0.03755 -0.00000 0.00000 0.00000 2.58167 - R4 2.87031 -0.00060 -0.00143 -0.00037 -0.00179 2.86852 - R5 2.06374 -0.00062 -0.00117 -0.00032 -0.00149 2.06225 - R6 2.05945 -0.00065 -0.00094 -0.00064 -0.00158 2.05787 - R7 2.06048 -0.00079 -0.00144 -0.00056 -0.00200 2.05848 - R8 2.06224 -0.00079 -0.00094 -0.00051 -0.00145 2.06079 - R9 2.05879 -0.00040 -0.00065 -0.00042 -0.00106 2.05772 - R10 2.20401 -0.00217 0.00000 0.00000 0.00000 2.20401 - A1 1.82717 -0.00120 -0.00290 -0.00106 -0.00396 1.82321 - A2 1.89294 -0.00000 -0.00671 0.00245 -0.00426 1.88868 - A3 1.94478 -0.00045 -0.00186 -0.00062 -0.00248 1.94230 - A4 1.94351 0.00008 -0.00032 0.00081 0.00050 1.94401 - A5 1.93677 0.00057 0.00251 -0.00022 0.00229 1.93906 - A6 1.87936 0.00005 -0.00114 0.00064 -0.00049 1.87886 - A7 1.87487 -0.00001 0.00080 -0.00052 0.00027 1.87515 - A8 1.88150 -0.00025 -0.00000 -0.00009 -0.00010 1.88140 - A9 1.96054 0.00041 0.00088 -0.00004 0.00084 1.96138 - A10 1.96454 -0.00007 0.00047 -0.00010 0.00037 1.96491 - A11 1.94101 -0.00012 0.00113 0.00040 0.00153 1.94254 - A12 1.90349 -0.00026 -0.00170 -0.00095 -0.00265 1.90083 - A13 1.84022 -0.00015 0.00084 -0.00075 0.00010 1.84032 - A14 1.84652 0.00016 -0.00179 0.00148 -0.00031 1.84621 - A15 2.58462 0.01327 -0.00000 0.00000 -0.00000 2.58462 - D1 -1.74628 0.00034 0.00958 0.00176 0.01134 -1.73494 - D2 1.32716 0.00003 0.13655 -0.02648 0.11006 1.43723 - D3 1.10184 -0.00014 -0.00992 0.00206 -0.00786 1.09398 - D4 -1.05487 -0.00006 -0.00871 0.00344 -0.00527 -1.06014 - D5 -3.12343 -0.00014 -0.00751 0.00135 -0.00616 -3.12959 - D6 -0.99687 0.00004 -0.00699 0.00111 -0.00588 -1.00275 - D7 3.12960 0.00012 -0.00578 0.00249 -0.00329 3.12632 - D8 1.06105 0.00005 -0.00458 0.00040 -0.00418 1.05687 - D9 -3.09288 -0.00007 -0.00847 0.00084 -0.00763 -3.10051 - D10 1.03360 0.00001 -0.00726 0.00222 -0.00504 1.02855 - D11 -1.03496 -0.00007 -0.00606 0.00013 -0.00594 -1.04090 - D12 -2.93928 -0.00020 -0.14715 0.04149 -0.10566 -3.04494 - D13 -0.80990 0.00014 -0.14491 0.04119 -0.10371 -0.91361 - D14 1.20565 -0.00015 -0.14724 0.04044 -0.10680 1.09885 - Item Value Threshold Converged? - Maximum Force 0.001601 0.002500 YES - RMS Force 0.000482 0.001667 YES - Maximum Displacement 0.067454 0.010000 NO - RMS Displacement 0.024253 0.006667 NO - Predicted change in Energy=-2.418704D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:46:04 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.605536 -0.490658 0.102781 - 2 8 0 1.858809 -0.063933 -0.927578 - 3 6 0 -1.562568 -0.400141 0.080031 - 4 6 0 -0.321464 0.471536 0.016593 - 5 1 0 -2.381103 0.112409 0.588184 - 6 1 0 -1.369442 -1.327444 0.617329 - 7 1 0 -1.910455 -0.660401 -0.918875 - 8 1 0 0.068846 0.710855 1.006351 - 9 1 0 -0.488827 1.398159 -0.530276 - 10 1 0 2.951124 0.320594 0.503375 - 11 1 0 0.549445 -0.071075 -0.537816 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.342139 0.000000 - 3 C 4.169149 3.582476 0.000000 - 4 C 3.082301 2.435524 1.517954 0.000000 - 5 H 5.046373 4.506161 1.091296 2.167441 0.000000 - 6 H 4.094560 3.795366 1.088980 2.166904 1.759967 - 7 H 4.633225 3.816177 1.089300 2.163625 1.757831 - 8 H 2.948706 2.746697 2.180342 1.090521 2.556414 - 9 H 3.680146 2.794094 2.181576 1.088901 2.546530 - 10 H 0.968523 1.840826 4.590435 3.312035 5.336964 - 11 H 2.194066 1.366163 2.224998 1.166309 3.144782 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759989 0.000000 - 8 H 2.524812 3.082932 0.000000 - 9 H 3.085675 2.531739 1.773304 0.000000 - 10 H 4.625614 5.159467 2.951748 3.750046 0.000000 - 11 H 2.568063 2.558050 1.796341 1.799086 2.646799 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 1.25D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.964403 0.533973 -0.011300 - 2 8 0 1.294595 -0.567036 0.363499 - 3 6 0 -2.187630 0.267653 0.256094 - 4 6 0 -0.973328 -0.275461 -0.475124 - 5 1 0 -3.061762 0.299044 -0.396465 - 6 1 0 -2.011891 1.278333 0.621498 - 7 1 0 -2.441510 -0.356395 1.112063 - 8 1 0 -0.675772 0.356700 -1.312423 - 9 1 0 -1.122578 -1.291930 -0.835985 - 10 1 0 2.249462 0.346819 -0.917805 - 11 1 0 -0.042187 -0.321218 0.225705 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.4112308 2.6108435 2.5475407 - Leave Link 202 at Thu May 23 11:46:04 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 12 primitive shells out of 160 were deleted. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 218 symmetry adapted basis functions of A symmetry. - 218 basis functions, 327 primitive gaussians, 245 cartesian basis functions - 18 alpha electrons 17 beta electrons - nuclear repulsion energy 124.9884898437 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 1 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 11:46:04 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 218 RedAO= T EigKep= 1.14D-03 NBF= 218 - NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 1 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 245 245 245 245 245 MxSgAt= 11 MxSgA2= 11. - Leave Link 302 at Thu May 23 11:46:04 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 11:46:04 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-23656.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 1.000000 0.000081 0.000125 0.000315 Ang= 0.04 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5030 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -230.631882115989 - Leave Link 401 at Thu May 23 11:46:05 2019, MaxMem= 671088640 cpu: 8.8 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=591287109. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 101112895 LenY= 101052429 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -230.680431421737 - DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.680431421737 IErMin= 1 ErrMin= 1.11D-03 - ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-03 BMatP= 1.87D-03 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.896 Goal= None Shift= 0.000 - Gap= 0.923 Goal= None Shift= 0.000 - GapD= 0.896 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=9.55D-05 MaxDP=2.07D-03 OVMax= 8.43D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -230.681111123605 Delta-E= -0.000679701869 Rises=F Damp=F - DIIS: error= 2.59D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -230.681111123605 IErMin= 2 ErrMin= 2.59D-04 - ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-05 BMatP= 1.87D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 - Coeff-Com: -0.154D+00 0.115D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.154D+00 0.115D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.287 Goal= None Shift= 0.000 - RMSDP=2.96D-05 MaxDP=6.56D-04 DE=-6.80D-04 OVMax= 3.00D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -230.681158684124 Delta-E= -0.000047560518 Rises=F Damp=F - DIIS: error= 8.74D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.681158684124 IErMin= 3 ErrMin= 8.74D-05 - ErrMax= 8.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-06 BMatP= 7.39D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.303D-01 0.108D+00 0.923D+00 - Coeff: -0.303D-01 0.108D+00 0.923D+00 - Gap= 0.378 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=8.88D-06 MaxDP=1.96D-04 DE=-4.76D-05 OVMax= 1.87D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -230.681162185112 Delta-E= -0.000003500988 Rises=F Damp=F - DIIS: error= 7.15D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.681162185112 IErMin= 4 ErrMin= 7.15D-05 - ErrMax= 7.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-06 BMatP= 7.73D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.131D-01-0.163D+00 0.499D+00 0.651D+00 - Coeff: 0.131D-01-0.163D+00 0.499D+00 0.651D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=4.95D-06 MaxDP=1.27D-04 DE=-3.50D-06 OVMax= 9.45D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -230.681164176807 Delta-E= -0.000001991695 Rises=F Damp=F - DIIS: error= 2.45D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.681164176807 IErMin= 5 ErrMin= 2.45D-05 - ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-07 BMatP= 5.68D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.701D-02-0.605D-01 0.545D-01 0.166D+00 0.833D+00 - Coeff: 0.701D-02-0.605D-01 0.545D-01 0.166D+00 0.833D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=3.00D-06 MaxDP=1.04D-04 DE=-1.99D-06 OVMax= 6.88D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -230.681164776471 Delta-E= -0.000000599664 Rises=F Damp=F - DIIS: error= 1.81D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.681164776471 IErMin= 6 ErrMin= 1.81D-05 - ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 5.31D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.193D-02 0.396D-01-0.191D+00-0.212D+00 0.464D+00 0.901D+00 - Coeff: -0.193D-02 0.396D-01-0.191D+00-0.212D+00 0.464D+00 0.901D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=3.43D-06 MaxDP=1.29D-04 DE=-6.00D-07 OVMax= 8.08D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -230.681165304319 Delta-E= -0.000000527849 Rises=F Damp=F - DIIS: error= 1.14D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.681165304319 IErMin= 7 ErrMin= 1.14D-05 - ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 3.39D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.367D-02 0.384D-01-0.673D-01-0.127D+00-0.259D+00 0.205D+00 - Coeff-Com: 0.121D+01 - Coeff: -0.367D-02 0.384D-01-0.673D-01-0.127D+00-0.259D+00 0.205D+00 - Coeff: 0.121D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=3.46D-06 MaxDP=1.43D-04 DE=-5.28D-07 OVMax= 8.99D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -230.681165643484 Delta-E= -0.000000339164 Rises=F Damp=F - DIIS: error= 7.02D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.681165643484 IErMin= 8 ErrMin= 7.02D-06 - ErrMax= 7.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-08 BMatP= 1.12D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.699D-03-0.167D-01 0.836D-01 0.103D+00-0.216D+00-0.432D+00 - Coeff-Com: 0.905D-01 0.139D+01 - Coeff: 0.699D-03-0.167D-01 0.836D-01 0.103D+00-0.216D+00-0.432D+00 - Coeff: 0.905D-01 0.139D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.83D-06 MaxDP=1.22D-04 DE=-3.39D-07 OVMax= 7.74D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -230.681165796732 Delta-E= -0.000000153248 Rises=F Damp=F - DIIS: error= 3.65D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -230.681165796732 IErMin= 9 ErrMin= 3.65D-06 - ErrMax= 3.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 4.23D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.159D-02-0.203D-01 0.482D-01 0.862D-01 0.207D-01-0.233D+00 - Coeff-Com: -0.369D+00 0.398D+00 0.107D+01 - Coeff: 0.159D-02-0.203D-01 0.482D-01 0.862D-01 0.207D-01-0.233D+00 - Coeff: -0.369D+00 0.398D+00 0.107D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.55D-06 MaxDP=6.84D-05 DE=-1.53D-07 OVMax= 4.46D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -230.681165833343 Delta-E= -0.000000036611 Rises=F Damp=F - DIIS: error= 1.55D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -230.681165833343 IErMin=10 ErrMin= 1.55D-06 - ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 1.25D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.360D-04 0.257D-02-0.205D-01-0.152D-01 0.612D-01 0.949D-01 - Coeff-Com: -0.389D-01-0.397D+00 0.109D+00 0.120D+01 - Coeff: -0.360D-04 0.257D-02-0.205D-01-0.152D-01 0.612D-01 0.949D-01 - Coeff: -0.389D-01-0.397D+00 0.109D+00 0.120D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=6.47D-07 MaxDP=2.82D-05 DE=-3.66D-08 OVMax= 1.92D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -230.681165838454 Delta-E= -0.000000005111 Rises=F Damp=F - DIIS: error= 3.99D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -230.681165838454 IErMin=11 ErrMin= 3.99D-07 - ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 2.44D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.229D-03 0.320D-02-0.917D-02-0.110D-01 0.273D-02 0.418D-01 - Coeff-Com: 0.436D-01-0.109D+00-0.109D+00 0.171D+00 0.976D+00 - Coeff: -0.229D-03 0.320D-02-0.917D-02-0.110D-01 0.273D-02 0.418D-01 - Coeff: 0.436D-01-0.109D+00-0.109D+00 0.171D+00 0.976D+00 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=1.06D-07 MaxDP=4.08D-06 DE=-5.11D-09 OVMax= 3.19D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -230.681165838660 Delta-E= -0.000000000206 Rises=F Damp=F - DIIS: error= 1.48D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -230.681165838660 IErMin=12 ErrMin= 1.48D-07 - ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 1.79D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.290D-04-0.555D-03 0.223D-02 0.301D-02-0.504D-02-0.101D-01 - Coeff-Com: -0.356D-02 0.395D-01 0.916D-02-0.121D+00-0.150D+00 0.124D+01 - Coeff: 0.290D-04-0.555D-03 0.223D-02 0.301D-02-0.504D-02-0.101D-01 - Coeff: -0.356D-02 0.395D-01 0.916D-02-0.121D+00-0.150D+00 0.124D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=2.73D-08 MaxDP=5.84D-07 DE=-2.06D-10 OVMax= 6.80D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -230.681165838673 Delta-E= -0.000000000013 Rises=F Damp=F - DIIS: error= 4.77D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -230.681165838673 IErMin=13 ErrMin= 4.77D-08 - ErrMax= 4.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-12 BMatP= 1.84D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.261D-04-0.371D-03 0.893D-03 0.143D-02-0.386D-03-0.460D-02 - Coeff-Com: -0.589D-02 0.119D-01 0.170D-01-0.180D-01-0.123D+00 0.214D-01 - Coeff-Com: 0.110D+01 - Coeff: 0.261D-04-0.371D-03 0.893D-03 0.143D-02-0.386D-03-0.460D-02 - Coeff: -0.589D-02 0.119D-01 0.170D-01-0.180D-01-0.123D+00 0.214D-01 - Coeff: 0.110D+01 - Gap= 0.377 Goal= None Shift= 0.000 - Gap= 0.288 Goal= None Shift= 0.000 - RMSDP=7.64D-09 MaxDP=2.71D-07 DE=-1.30D-11 OVMax= 1.15D-06 - - SCF Done: E(UM062X) = -230.681165839 A.U. after 13 cycles - NFock= 13 Conv=0.76D-08 -V/T= 2.0049 - = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5029 - = 0.000000000000E+00 - KE= 2.295451607115D+02 PE=-7.911185948964D+02 EE= 2.059037785025D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7559, after 0.7500 - Leave Link 502 at Thu May 23 11:46:22 2019, MaxMem= 671088640 cpu: 125.2 elap: 17.9 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Thu May 23 11:46:23 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 11:46:23 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 11:46:26 2019, MaxMem= 671088640 cpu: 57.9 elap: 2.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.05158066D-01 8.09498221D-02-6.99475271D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000011376 0.000136767 -0.000209280 - 2 8 0.035381455 -0.004361170 -0.012649899 - 3 6 0.000139117 0.000160832 -0.000377210 - 4 6 -0.002136317 -0.005776759 -0.001955759 - 5 1 0.000108139 -0.000111873 -0.000010063 - 6 1 -0.000096296 0.000060222 -0.000126058 - 7 1 -0.000109243 -0.000017715 0.000122097 - 8 1 0.000089111 0.000079106 -0.000189516 - 9 1 0.000053317 -0.000019293 0.000101127 - 10 1 -0.000035961 -0.000099814 -0.000003750 - 11 1 -0.033381946 0.009949698 0.015298310 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.035381455 RMS 0.009407349 - Leave Link 716 at Thu May 23 11:46:26 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.037514170 RMS 0.006369650 - Search for a local minimum. - Step number 13 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .10831D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 4 5 7 6 9 - 8 10 11 12 13 - DE= -2.59D-05 DEPred=-2.42D-05 R= 1.07D+00 - TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 8.4090D-02 6.4313D-01 - Trust test= 1.07D+00 RLast= 2.14D-01 DXMaxT set to 8.41D-02 - ITU= 1 -1 0 -1 -1 -1 -1 1 1 -1 1 1 0 - Eigenvalues --- 0.00053 0.00473 0.02240 0.02772 0.03595 - Eigenvalues --- 0.05024 0.05581 0.05943 0.11597 0.13740 - Eigenvalues --- 0.14580 0.15784 0.16215 0.17355 0.19205 - Eigenvalues --- 0.22878 0.31123 0.32288 0.32607 0.32748 - Eigenvalues --- 0.33880 0.36904 0.51258 0.611991000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 - RFO step: Lambda=-4.96984674D-06. - NNeg= 0 NGDIIS= 4 SimSw= 2.50D-03 Rises=F DC= -2.59D-05 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.6091027744D-02 NUsed= 4 OKEnD=T EnDIS=F - InvSVX: RCond= 1.23D-04 Info= 0 Equed=N FErr= 3.53D-13 BErr= 2.99D-17 - DidBck=F Rises=F RFO-DIIS coefs: 0.86389 0.02134 0.08170 0.03307 - Iteration 1 RMS(Cart)= 0.00396406 RMS(Int)= 0.00000936 - Iteration 2 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000043 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 9.67D-03 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53627 -0.00022 0.00010 -0.00030 -0.00020 2.53608 - R2 1.83024 -0.00008 0.00000 -0.00014 -0.00013 1.83011 - R3 2.58167 0.03751 0.00000 0.00000 0.00000 2.58167 - R4 2.86852 -0.00010 -0.00001 -0.00039 -0.00039 2.86812 - R5 2.06225 -0.00013 -0.00000 -0.00026 -0.00027 2.06198 - R6 2.05787 -0.00012 0.00004 -0.00037 -0.00033 2.05755 - R7 2.05848 -0.00009 0.00001 -0.00021 -0.00019 2.05829 - R8 2.06079 -0.00014 0.00005 -0.00048 -0.00043 2.06035 - R9 2.05772 -0.00006 0.00002 -0.00013 -0.00011 2.05761 - R10 2.20401 -0.00231 0.00000 0.00000 0.00000 2.20401 - A1 1.82321 -0.00000 0.00009 -0.00002 0.00007 1.82328 - A2 1.88868 0.00023 -0.00062 0.00213 0.00151 1.89019 - A3 1.94230 -0.00005 0.00000 -0.00022 -0.00022 1.94208 - A4 1.94401 0.00004 -0.00010 0.00049 0.00039 1.94440 - A5 1.93906 0.00026 0.00008 0.00124 0.00132 1.94038 - A6 1.87886 -0.00005 -0.00011 -0.00064 -0.00075 1.87811 - A7 1.87515 -0.00009 0.00010 -0.00049 -0.00039 1.87475 - A8 1.88140 -0.00013 0.00002 -0.00046 -0.00044 1.88097 - A9 1.96138 0.00024 -0.00001 0.00176 0.00175 1.96312 - A10 1.96491 -0.00006 0.00006 -0.00045 -0.00039 1.96452 - A11 1.94254 0.00007 0.00001 0.00051 0.00052 1.94306 - A12 1.90083 -0.00010 0.00006 -0.00112 -0.00106 1.89977 - A13 1.84032 -0.00013 0.00013 0.00041 0.00054 1.84086 - A14 1.84621 -0.00004 -0.00026 -0.00126 -0.00152 1.84469 - A15 2.58462 0.01301 0.00000 0.00000 0.00000 2.58462 - D1 -1.73494 0.00002 0.00008 0.00074 0.00082 -1.73412 - D2 1.43723 -0.00002 0.01085 0.00051 0.01136 1.44859 - D3 1.09398 -0.00006 -0.00062 -0.00227 -0.00289 1.09108 - D4 -1.06014 -0.00006 -0.00074 -0.00180 -0.00253 -1.06267 - D5 -3.12959 -0.00002 -0.00045 -0.00024 -0.00070 -3.13029 - D6 -1.00275 0.00002 -0.00042 -0.00164 -0.00206 -1.00481 - D7 3.12632 0.00001 -0.00053 -0.00116 -0.00170 3.12462 - D8 1.05687 0.00006 -0.00025 0.00039 0.00014 1.05701 - D9 -3.10051 -0.00002 -0.00044 -0.00222 -0.00266 -3.10317 - D10 1.02855 -0.00003 -0.00055 -0.00175 -0.00230 1.02626 - D11 -1.04090 0.00002 -0.00027 -0.00019 -0.00046 -1.04136 - D12 -3.04494 -0.00012 -0.01194 -0.00081 -0.01275 -3.05769 - D13 -0.91361 0.00013 -0.01186 0.00188 -0.00998 -0.92359 - D14 1.09885 -0.00006 -0.01186 0.00025 -0.01160 1.08725 - Item Value Threshold Converged? - Maximum Force 0.000262 0.002500 YES - RMS Force 0.000108 0.001667 YES - Maximum Displacement 0.009667 0.010000 YES - RMS Displacement 0.003963 0.006667 YES - Predicted change in Energy=-1.613696D-06 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3421 -DE/DX = -0.0002 ! - ! R2 R(1,10) 0.9685 -DE/DX = -0.0001 ! - ! R3 R(2,11) 1.3662 -DE/DX = 0.0375 ! - ! R4 R(3,4) 1.518 -DE/DX = -0.0001 ! - ! R5 R(3,5) 1.0913 -DE/DX = -0.0001 ! - ! R6 R(3,6) 1.089 -DE/DX = -0.0001 ! - ! R7 R(3,7) 1.0893 -DE/DX = -0.0001 ! - ! R8 R(4,8) 1.0905 -DE/DX = -0.0001 ! - ! R9 R(4,9) 1.0889 -DE/DX = -0.0001 ! - ! R10 R(4,11) 1.1663 -DE/DX = -0.0023 ! - ! A1 A(2,1,10) 104.4621 -DE/DX = 0.0 ! - ! A2 A(1,2,11) 108.2133 -DE/DX = 0.0002 ! - ! A3 A(4,3,5) 111.2854 -DE/DX = -0.0001 ! - ! A4 A(4,3,6) 111.3835 -DE/DX = 0.0 ! - ! A5 A(4,3,7) 111.1 -DE/DX = 0.0003 ! - ! A6 A(5,3,6) 107.6508 -DE/DX = -0.0001 ! - ! A7 A(5,3,7) 107.4379 -DE/DX = -0.0001 ! - ! A8 A(6,3,7) 107.7965 -DE/DX = -0.0001 ! - ! A9 A(3,4,8) 112.3785 -DE/DX = 0.0002 ! - ! A10 A(3,4,9) 112.5809 -DE/DX = -0.0001 ! - ! A11 A(3,4,11) 111.2992 -DE/DX = 0.0001 ! - ! A12 A(8,4,9) 108.9097 -DE/DX = -0.0001 ! - ! A13 A(8,4,11) 105.4423 -DE/DX = -0.0001 ! - ! A14 A(9,4,11) 105.7798 -DE/DX = 0.0 ! - ! A15 A(2,11,4) 148.0881 -DE/DX = 0.013 ! - ! D1 D(10,1,2,11) -99.4048 -DE/DX = 0.0 ! - ! D2 D(1,2,11,4) 82.347 -DE/DX = 0.0 ! - ! D3 D(5,3,4,8) 62.6803 -DE/DX = -0.0001 ! - ! D4 D(5,3,4,9) -60.7415 -DE/DX = -0.0001 ! - ! D5 D(5,3,4,11) -179.3124 -DE/DX = 0.0 ! - ! D6 D(6,3,4,8) -57.4535 -DE/DX = 0.0 ! - ! D7 D(6,3,4,9) 179.1248 -DE/DX = 0.0 ! - ! D8 D(6,3,4,11) 60.5539 -DE/DX = 0.0001 ! - ! D9 D(7,3,4,8) -177.6464 -DE/DX = 0.0 ! - ! D10 D(7,3,4,9) 58.9318 -DE/DX = 0.0 ! - ! D11 D(7,3,4,11) -59.639 -DE/DX = 0.0 ! - ! D12 D(3,4,11,2) -174.4622 -DE/DX = -0.0001 ! - ! D13 D(8,4,11,2) -52.3461 -DE/DX = 0.0001 ! - ! D14 D(9,4,11,2) 62.9595 -DE/DX = -0.0001 ! - -------------------------------------------------------------------------------- - Largest change from initial coordinates is atom 9 0.661 Angstoms. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 11:46:26 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 2.605536 -0.490658 0.102781 - 2 8 0 1.858809 -0.063933 -0.927578 - 3 6 0 -1.562568 -0.400141 0.080031 - 4 6 0 -0.321464 0.471536 0.016593 - 5 1 0 -2.381103 0.112409 0.588184 - 6 1 0 -1.369442 -1.327444 0.617329 - 7 1 0 -1.910455 -0.660401 -0.918875 - 8 1 0 0.068846 0.710855 1.006351 - 9 1 0 -0.488827 1.398159 -0.530276 - 10 1 0 2.951124 0.320594 0.503375 - 11 1 0 0.549445 -0.071075 -0.537816 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 O 1.342139 0.000000 - 3 C 4.169149 3.582476 0.000000 - 4 C 3.082301 2.435524 1.517954 0.000000 - 5 H 5.046373 4.506161 1.091296 2.167441 0.000000 - 6 H 4.094560 3.795366 1.088980 2.166904 1.759967 - 7 H 4.633225 3.816177 1.089300 2.163625 1.757831 - 8 H 2.948706 2.746697 2.180342 1.090521 2.556414 - 9 H 3.680146 2.794094 2.181576 1.088901 2.546530 - 10 H 0.968523 1.840826 4.590435 3.312035 5.336964 - 11 H 2.194066 1.366163 2.224998 1.166309 3.144782 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759989 0.000000 - 8 H 2.524812 3.082932 0.000000 - 9 H 3.085675 2.531739 1.773304 0.000000 - 10 H 4.625614 5.159467 2.951748 3.750046 0.000000 - 11 H 2.568063 2.558050 1.796341 1.799086 2.646799 - 11 - 11 H 0.000000 - Stoichiometry C2H7O2(2) - Framework group C1[X(C2H7O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - RotChk: IX=1 Diff= 2.95D-14 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.964403 0.533973 -0.011300 - 2 8 0 1.294595 -0.567036 0.363499 - 3 6 0 -2.187630 0.267653 0.256094 - 4 6 0 -0.973328 -0.275461 -0.475124 - 5 1 0 -3.061762 0.299044 -0.396465 - 6 1 0 -2.011891 1.278333 0.621498 - 7 1 0 -2.441510 -0.356395 1.112063 - 8 1 0 -0.675772 0.356700 -1.312423 - 9 1 0 -1.122578 -1.291930 -0.835985 - 10 1 0 2.249462 0.346819 -0.917805 - 11 1 0 -0.042187 -0.321218 0.225705 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.4112308 2.6108435 2.5475407 - Leave Link 202 at Thu May 23 11:46:26 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -19.72572 -19.71137 -10.52634 -10.52365 -1.31870 - Alpha occ. eigenvalues -- -0.99980 -0.85297 -0.71236 -0.64345 -0.60312 - Alpha occ. eigenvalues -- -0.56256 -0.50723 -0.49000 -0.43364 -0.41845 - Alpha occ. eigenvalues -- -0.40669 -0.39124 -0.32531 - Alpha virt. eigenvalues -- 0.05212 0.08050 0.12232 0.13804 0.14629 - Alpha virt. eigenvalues -- 0.15869 0.16918 0.20717 0.24703 0.29869 - Alpha virt. eigenvalues -- 0.30733 0.31075 0.32359 0.37160 0.42338 - Alpha virt. eigenvalues -- 0.47186 0.47445 0.49439 0.50009 0.52494 - Alpha virt. eigenvalues -- 0.53294 0.53679 0.55583 0.56170 0.58356 - Alpha virt. eigenvalues -- 0.59070 0.64797 0.67330 0.70547 0.71032 - Alpha virt. eigenvalues -- 0.72132 0.75231 0.79078 0.83600 0.84688 - Alpha virt. eigenvalues -- 0.88305 0.91719 0.96768 0.98428 1.01213 - Alpha virt. eigenvalues -- 1.08327 1.09485 1.10122 1.10504 1.11554 - Alpha virt. eigenvalues -- 1.14352 1.15467 1.17542 1.19176 1.22454 - Alpha virt. eigenvalues -- 1.27294 1.31463 1.32810 1.35628 1.36642 - Alpha virt. eigenvalues -- 1.41051 1.42673 1.46369 1.50842 1.51251 - Alpha virt. eigenvalues -- 1.54334 1.57256 1.59669 1.63036 1.67529 - Alpha virt. eigenvalues -- 1.77327 1.88363 1.93242 1.97315 2.09762 - Alpha virt. eigenvalues -- 2.17266 2.20276 2.24272 2.24927 2.29179 - Alpha virt. eigenvalues -- 2.34523 2.37161 2.39723 2.44018 2.45578 - Alpha virt. eigenvalues -- 2.56494 2.57930 2.61826 2.68179 2.77893 - Alpha virt. eigenvalues -- 2.79420 2.81976 2.83092 2.88641 2.91102 - Alpha virt. eigenvalues -- 2.93351 2.94859 2.97108 2.99179 3.07005 - Alpha virt. eigenvalues -- 3.08476 3.08973 3.13588 3.14192 3.16635 - Alpha virt. eigenvalues -- 3.22427 3.23558 3.24795 3.27720 3.29680 - Alpha virt. eigenvalues -- 3.32445 3.39829 3.41361 3.41772 3.43334 - Alpha virt. eigenvalues -- 3.45235 3.46477 3.50544 3.53093 3.53943 - Alpha virt. eigenvalues -- 3.57858 3.66693 3.69700 3.71520 3.72341 - Alpha virt. eigenvalues -- 3.75469 3.75659 3.76846 3.77430 3.80819 - Alpha virt. eigenvalues -- 3.84966 3.86191 3.88857 3.94776 3.96833 - Alpha virt. eigenvalues -- 3.97568 3.98173 4.02489 4.04162 4.06105 - Alpha virt. eigenvalues -- 4.07819 4.10636 4.11393 4.16398 4.21651 - Alpha virt. eigenvalues -- 4.22992 4.27553 4.28311 4.30749 4.35718 - Alpha virt. eigenvalues -- 4.37002 4.44411 4.52069 4.60929 4.64142 - Alpha virt. eigenvalues -- 4.76192 4.78323 4.78693 4.79240 4.83235 - Alpha virt. eigenvalues -- 4.86638 4.89959 4.92567 4.95307 4.98746 - Alpha virt. eigenvalues -- 5.04045 5.08560 5.11457 5.18472 5.20529 - Alpha virt. eigenvalues -- 5.25392 5.26345 5.30727 5.31182 5.37128 - Alpha virt. eigenvalues -- 5.39360 5.40098 5.45720 5.54655 5.67784 - Alpha virt. eigenvalues -- 5.79542 5.80178 5.82125 5.91437 5.98654 - Alpha virt. eigenvalues -- 6.15809 6.27934 6.31277 6.33700 6.37711 - Alpha virt. eigenvalues -- 6.42090 6.48371 6.52094 6.57613 6.59181 - Alpha virt. eigenvalues -- 6.81416 6.85201 7.16715 7.22527 7.29726 - Alpha virt. eigenvalues -- 7.57027 9.51635 11.39087 13.05848 13.30761 - Beta occ. eigenvalues -- -19.72116 -19.69694 -10.52394 -10.52351 -1.29128 - Beta occ. eigenvalues -- -0.96022 -0.84610 -0.70116 -0.62873 -0.56082 - Beta occ. eigenvalues -- -0.51856 -0.50248 -0.47502 -0.42689 -0.40498 - Beta occ. eigenvalues -- -0.37593 -0.36148 - Beta virt. eigenvalues -- -0.07370 0.05437 0.08060 0.12424 0.13945 - Beta virt. eigenvalues -- 0.14746 0.16007 0.17720 0.21381 0.24917 - Beta virt. eigenvalues -- 0.29924 0.31037 0.31205 0.32585 0.37556 - Beta virt. eigenvalues -- 0.42480 0.47594 0.47944 0.49745 0.50387 - Beta virt. eigenvalues -- 0.52775 0.53490 0.53987 0.55924 0.57064 - Beta virt. eigenvalues -- 0.58835 0.59505 0.65046 0.67486 0.71468 - Beta virt. eigenvalues -- 0.71663 0.72471 0.75318 0.79432 0.83758 - Beta virt. eigenvalues -- 0.85225 0.88489 0.91829 0.96942 0.98591 - Beta virt. eigenvalues -- 1.01350 1.08416 1.09715 1.10213 1.10590 - Beta virt. eigenvalues -- 1.11804 1.14585 1.16177 1.17810 1.19232 - Beta virt. eigenvalues -- 1.22776 1.27602 1.32015 1.32982 1.35864 - Beta virt. eigenvalues -- 1.37077 1.41189 1.42789 1.46960 1.51461 - Beta virt. eigenvalues -- 1.51929 1.54719 1.57481 1.59771 1.63367 - Beta virt. eigenvalues -- 1.68213 1.78149 1.89654 1.93553 1.98121 - Beta virt. eigenvalues -- 2.11014 2.17844 2.20470 2.24852 2.25248 - Beta virt. eigenvalues -- 2.29628 2.34654 2.37360 2.39958 2.43830 - Beta virt. eigenvalues -- 2.46419 2.56771 2.58222 2.62298 2.68221 - Beta virt. eigenvalues -- 2.78009 2.79708 2.82182 2.83762 2.88946 - Beta virt. eigenvalues -- 2.91381 2.93796 2.95122 2.97520 2.99570 - Beta virt. eigenvalues -- 3.07258 3.08639 3.09280 3.14400 3.14846 - Beta virt. eigenvalues -- 3.17488 3.22580 3.23748 3.25191 3.27974 - Beta virt. eigenvalues -- 3.29510 3.32344 3.39863 3.41366 3.41705 - Beta virt. eigenvalues -- 3.43530 3.45437 3.46895 3.50836 3.53164 - Beta virt. eigenvalues -- 3.53919 3.58015 3.67435 3.70057 3.71589 - Beta virt. eigenvalues -- 3.72466 3.75410 3.75778 3.77288 3.77673 - Beta virt. eigenvalues -- 3.80966 3.85174 3.86319 3.88435 3.94971 - Beta virt. eigenvalues -- 3.97128 3.97560 3.98680 4.01901 4.04472 - Beta virt. eigenvalues -- 4.06170 4.07973 4.10572 4.11730 4.17272 - Beta virt. eigenvalues -- 4.21744 4.22788 4.27625 4.28629 4.30907 - Beta virt. eigenvalues -- 4.36470 4.37198 4.44649 4.52424 4.61397 - Beta virt. eigenvalues -- 4.64434 4.76245 4.78486 4.78826 4.79644 - Beta virt. eigenvalues -- 4.83775 4.86904 4.90365 4.93133 4.96174 - Beta virt. eigenvalues -- 4.99520 5.04613 5.09158 5.12179 5.19000 - Beta virt. eigenvalues -- 5.20652 5.25639 5.26639 5.30862 5.31320 - Beta virt. eigenvalues -- 5.37389 5.40275 5.40600 5.46654 5.56094 - Beta virt. eigenvalues -- 5.68601 5.79908 5.80258 5.83299 5.91274 - Beta virt. eigenvalues -- 5.99583 6.17184 6.31420 6.34465 6.35304 - Beta virt. eigenvalues -- 6.38765 6.44664 6.53128 6.54388 6.60318 - Beta virt. eigenvalues -- 6.61629 6.81893 6.88507 7.17107 7.23208 - Beta virt. eigenvalues -- 7.32977 7.58363 9.53091 11.39494 13.05955 - Beta virt. eigenvalues -- 13.30822 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 7.815796 0.061123 -0.000060 0.006387 -0.000020 0.000493 - 2 O 0.061123 8.123364 0.005490 -0.083033 -0.000157 0.000027 - 3 C -0.000060 0.005490 4.902605 0.287064 0.393697 0.404917 - 4 C 0.006387 -0.083033 0.287064 5.128410 -0.032875 -0.040496 - 5 H -0.000020 -0.000157 0.393697 -0.032875 0.622580 -0.038492 - 6 H 0.000493 0.000027 0.404917 -0.040496 -0.038492 0.603501 - 7 H -0.000062 0.000198 0.407768 -0.041827 -0.038673 -0.034876 - 8 H 0.003761 -0.001870 -0.034064 0.382824 -0.006196 -0.004864 - 9 H 0.000515 0.002258 -0.031579 0.386153 -0.006178 0.007305 - 10 H 0.307854 -0.033251 0.000020 -0.004630 -0.000011 -0.000009 - 11 H -0.020094 0.062980 -0.029979 0.373838 0.004983 -0.003935 - 7 8 9 10 11 - 1 O -0.000062 0.003761 0.000515 0.307854 -0.020094 - 2 O 0.000198 -0.001870 0.002258 -0.033251 0.062980 - 3 C 0.407768 -0.034064 -0.031579 0.000020 -0.029979 - 4 C -0.041827 0.382824 0.386153 -0.004630 0.373838 - 5 H -0.038673 -0.006196 -0.006178 -0.000011 0.004983 - 6 H -0.034876 -0.004864 0.007305 -0.000009 -0.003935 - 7 H 0.602389 0.007320 -0.005149 0.000013 -0.003709 - 8 H 0.007320 0.615539 -0.037599 0.001477 -0.026347 - 9 H -0.005149 -0.037599 0.592226 -0.000126 -0.021822 - 10 H 0.000013 0.001477 -0.000126 0.456039 0.001561 - 11 H -0.003709 -0.026347 -0.021822 0.001561 0.481465 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 O 0.228414 -0.097930 -0.000991 0.012533 0.000052 -0.000088 - 2 O -0.097930 0.837265 0.005304 -0.070702 -0.000302 0.000077 - 3 C -0.000991 0.005304 0.001881 -0.016138 0.002276 0.001467 - 4 C 0.012533 -0.070702 -0.016138 0.263923 -0.005385 -0.001413 - 5 H 0.000052 -0.000302 0.002276 -0.005385 0.021159 -0.000540 - 6 H -0.000088 0.000077 0.001467 -0.001413 -0.000540 0.000922 - 7 H -0.000031 0.000390 0.002289 -0.002337 -0.001757 0.000357 - 8 H -0.001045 0.001630 0.002362 0.000964 0.000072 -0.000069 - 9 H -0.000372 0.001832 0.002085 -0.000170 -0.000253 -0.000195 - 10 H 0.002698 -0.001565 0.000005 0.000619 0.000003 -0.000001 - 11 H 0.010112 -0.038597 -0.004929 0.046341 0.000474 0.000312 - 7 8 9 10 11 - 1 O -0.000031 -0.001045 -0.000372 0.002698 0.010112 - 2 O 0.000390 0.001630 0.001832 -0.001565 -0.038597 - 3 C 0.002289 0.002362 0.002085 0.000005 -0.004929 - 4 C -0.002337 0.000964 -0.000170 0.000619 0.046341 - 5 H -0.001757 0.000072 -0.000253 0.000003 0.000474 - 6 H 0.000357 -0.000069 -0.000195 -0.000001 0.000312 - 7 H 0.002648 -0.000069 0.000341 -0.000001 -0.000559 - 8 H -0.000069 -0.015869 0.000377 -0.000207 0.001624 - 9 H 0.000341 0.000377 -0.014059 -0.000011 0.000761 - 10 H -0.000001 -0.000207 -0.000011 -0.008058 -0.000307 - 11 H -0.000559 0.001624 0.000761 -0.000307 -0.020999 - Mulliken charges and spin densities: - 1 2 - 1 O -0.175693 0.153351 - 2 O -0.137128 0.637401 - 3 C -0.305879 -0.004391 - 4 C -0.361816 0.228234 - 5 H 0.101344 0.015797 - 6 H 0.106429 0.000829 - 7 H 0.106608 0.001269 - 8 H 0.100018 -0.010231 - 9 H 0.113996 -0.009665 - 10 H 0.271064 -0.006827 - 11 H 0.181058 -0.005768 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 O 0.095370 0.146524 - 2 O -0.137128 0.637401 - 3 C 0.008501 0.013504 - 4 C 0.033256 0.202571 - Electronic spatial extent (au): = 493.1781 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.2673 Y= 0.2058 Z= -1.7779 Tot= 1.8096 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -23.8937 YY= -26.9265 ZZ= -24.8555 - XY= 0.5859 XZ= -4.1410 YZ= -0.5972 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.3315 YY= -1.7013 ZZ= 0.3697 - XY= 0.5859 XZ= -4.1410 YZ= -0.5972 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 24.5346 YYY= -0.1339 ZZZ= -1.1736 XYY= 3.5952 - XXY= 0.0778 XXZ= -9.6812 XZZ= 8.9149 YZZ= 0.8153 - YYZ= 0.0969 XYZ= -1.1615 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -476.6319 YYYY= -65.2300 ZZZZ= -59.6583 XXXY= 4.4269 - XXXZ= -18.5150 YYYX= 2.6449 YYYZ= -0.6141 ZZZX= -5.6112 - ZZZY= -2.9342 XXYY= -96.1681 XXZZ= -83.3251 YYZZ= -20.3654 - XXYZ= -4.7783 YYXZ= -1.1531 ZZXY= 2.9108 - N-N= 1.249884898437D+02 E-N=-7.911185987279D+02 KE= 2.295451607115D+02 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 O(17) 0.01962 -11.89421 -4.24415 -3.96748 - 2 O(17) 0.16696 -101.21345 -36.11547 -33.76117 - 3 C(13) 0.00116 1.30066 0.46411 0.43385 - 4 C(13) 0.09767 109.80420 39.18087 36.62674 - 5 H(1) 0.00831 37.14223 13.25327 12.38931 - 6 H(1) 0.00084 3.74775 1.33729 1.25012 - 7 H(1) 0.00107 4.76431 1.70002 1.58920 - 8 H(1) -0.00252 -11.27595 -4.02354 -3.76125 - 9 H(1) -0.00254 -11.36963 -4.05697 -3.79250 - 10 H(1) -0.00385 -17.19583 -6.13590 -5.73591 - 11 H(1) -0.01159 -51.80569 -18.48556 -17.28052 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.665830 -0.393218 -0.272612 - 2 Atom 1.803140 -0.869512 -0.933629 - 3 Atom 0.022311 -0.010400 -0.011911 - 4 Atom 0.127309 -0.146540 0.019231 - 5 Atom 0.005501 -0.004066 -0.001435 - 6 Atom 0.001824 0.001414 -0.003239 - 7 Atom 0.004755 -0.004743 -0.000012 - 8 Atom -0.001027 -0.008170 0.009197 - 9 Atom -0.003255 0.012478 -0.009223 - 10 Atom -0.006675 -0.026545 0.033220 - 11 Atom 0.146850 -0.085593 -0.061257 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom -0.420141 0.416472 -0.130882 - 2 Atom -1.413894 1.356133 -0.575452 - 3 Atom -0.009358 -0.001161 0.000624 - 4 Atom -0.016460 0.215313 -0.014728 - 5 Atom -0.001834 0.002094 0.000444 - 6 Atom -0.005196 -0.001972 0.003277 - 7 Atom 0.000559 -0.005210 -0.000932 - 8 Atom 0.004049 0.004182 -0.017963 - 9 Atom 0.006642 0.012157 0.012119 - 10 Atom 0.000336 -0.022964 -0.002164 - 11 Atom -0.026053 0.060698 -0.006611 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.5411 39.151 13.970 13.060 0.3590 0.9274 -0.1048 - 1 O(17) Bbb -0.4249 30.747 10.971 10.256 -0.2759 0.2128 0.9373 - Bcc 0.9660 -69.899 -24.942 -23.316 0.8916 -0.3076 0.3323 - - Baa -1.4936 108.077 38.565 36.051 -0.4678 -0.2901 0.8349 - 2 O(17) Bbb -1.4748 106.718 38.080 35.597 0.2061 0.8828 0.4222 - Bcc 2.9684 -214.795 -76.644 -71.648 0.8595 -0.3696 0.3532 - - Baa -0.0130 -1.742 -0.621 -0.581 0.2369 0.9288 -0.2851 - 3 C(13) Bbb -0.0119 -1.592 -0.568 -0.531 0.1057 0.2671 0.9579 - Bcc 0.0248 3.334 1.190 1.112 0.9658 -0.2570 -0.0349 - - Baa -0.1498 -20.097 -7.171 -6.704 -0.4816 0.5727 0.6635 - 4 C(13) Bbb -0.1466 -19.672 -7.019 -6.562 0.3848 0.8183 -0.4270 - Bcc 0.2964 39.768 14.190 13.265 0.7874 -0.0497 0.6144 - - Baa -0.0046 -2.477 -0.884 -0.826 0.2261 0.9339 -0.2769 - 5 H(1) Bbb -0.0017 -0.910 -0.325 -0.304 -0.1881 0.3207 0.9283 - Bcc 0.0063 3.386 1.208 1.130 0.9558 -0.1578 0.2481 - - Baa -0.0051 -2.699 -0.963 -0.900 -0.1951 -0.5632 0.8030 - 6 H(1) Bbb -0.0030 -1.590 -0.567 -0.530 0.7202 0.4735 0.5071 - Bcc 0.0080 4.289 1.530 1.431 -0.6658 0.6773 0.3132 - - Baa -0.0050 -2.647 -0.944 -0.883 0.0955 0.9551 0.2805 - 7 H(1) Bbb -0.0032 -1.715 -0.612 -0.572 0.5383 -0.2866 0.7926 - Bcc 0.0082 4.361 1.556 1.455 0.8374 0.0753 -0.5415 - - Baa -0.0210 -11.225 -4.005 -3.744 -0.2724 0.8102 0.5190 - 8 H(1) Bbb 0.0005 0.256 0.091 0.085 0.9599 0.2662 0.0882 - Bcc 0.0206 10.969 3.914 3.659 0.0668 -0.5222 0.8502 - - Baa -0.0199 -10.610 -3.786 -3.539 -0.5240 -0.2023 0.8273 - 9 H(1) Bbb -0.0030 -1.608 -0.574 -0.537 0.7456 -0.5785 0.3308 - Bcc 0.0229 12.218 4.360 4.076 0.4117 0.7902 0.4539 - - Baa -0.0266 -14.216 -5.073 -4.742 0.0442 0.9976 0.0530 - 10 H(1) Bbb -0.0171 -9.128 -3.257 -3.045 0.9090 -0.0621 0.4121 - Bcc 0.0438 23.345 8.330 7.787 -0.4144 -0.0300 0.9096 - - Baa -0.0885 -47.208 -16.845 -15.747 0.1124 0.9936 -0.0093 - 11 H(1) Bbb -0.0777 -41.431 -14.783 -13.820 -0.2567 0.0381 0.9657 - Bcc 0.1661 88.638 31.628 29.567 0.9599 -0.1062 0.2593 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu May 23 11:46:26 2019, MaxMem= 671088640 cpu: 7.5 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l9999.exe) - 1\1\GINC-C0140\FOpt\UM062X\CC-pVTZ\C2H7O2(2)\HARMS.N\23-May-2019\0\\#p - m062x/cc-pVTZ Opt=(ModRedun,Loose,maxcycles=900) Int(Grid=SG1) scf=(m - axcycle=900)\\Gaussian input prepared by ASE\\0,2\O,2.6055360317,-0.49 - 06584846,0.1027813743\O,1.8588092684,-0.0639331033,-0.9275782616\C,-1. - 5625678478,-0.4001407902,0.0800314314\C,-0.3214641913,0.471536076,0.01 - 65928505\H,-2.3811032754,0.1124090592,0.5881840156\H,-1.3694421512,-1. - 3274443296,0.6173285628\H,-1.9104553858,-0.6604009291,-0.9188745672\H, - 0.0688461032,0.710854601,1.0063511027\H,-0.4888272219,1.3981588161,-0. - 5302755757\H,2.951124116,0.3205936698,0.5033749082\H,0.5494445542,-0.0 - 710745853,-0.5378158411\\Version=EM64L-G16RevA.03\State=2-A\HF=-230.68 - 11658\S2=0.755904\S2-1=0.\S2A=0.750026\RMSD=7.637e-09\RMSF=9.407e-03\D - ipole=0.1626842,0.4870757,0.4931206\Quadrupole=1.4994074,-0.905607,-0. - 5938004,2.1081088,2.1643005,0.5953407\PG=C01 [X(C2H7O2)]\\@ - - - SIGN SEEN IN A RESTAURANT- - WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. - Job cpu time: 0 days 0 hours 45 minutes 56.6 seconds. - Elapsed time: 0 days 0 hours 4 minutes 57.1 seconds. - File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 32 Scr= 32 - Normal termination of Gaussian 16 at Thu May 23 11:46:26 2019. diff --git a/test/bin/log-files/CC_0.log b/test/bin/log-files/CC_0.log deleted file mode 100644 index 0aafccbb..00000000 --- a/test/bin/log-files/CC_0.log +++ /dev/null @@ -1,4861 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /shared/centos7/gaussian/g16/l1.exe "/scratch/harms.n/gauss_scrdir/Gau-37948.inp" -scrdir="/scratch/harms.n/gauss_scrdir/" - Entering Link 1 = /shared/centos7/gaussian/g16/l1.exe PID= 37949. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, - Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision A.03, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. - - ****************************************** - Gaussian 16: EM64L-G16RevA.03 25-Dec-2016 - 23-May-2019 - ****************************************** - %nprocshared=20 - Will use up to 20 processors via shared memory. - %mem=5GB - ---------------------------------------------------------------------- - #p m062x/cc-pVTZ opt=(calcfc,maxcycles=900) freq IOP(7/33=1,2/16=3) sc - f=(maxcycle=900) - ---------------------------------------------------------------------- - 1/6=900,10=4,18=20,19=15,26=3,38=1/1,3; - 2/9=110,12=2,16=3,17=6,18=5,40=1/2; - 3/5=16,6=1,11=2,25=1,30=1,71=2,74=-55,140=1/1,2,3; - 4//1; - 5/5=2,7=900,38=5/2; - 8/6=4,10=90,11=11/1; - 11/6=1,8=1,9=11,15=111,16=1/1,2,10; - 10/6=1,13=1/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/10=1,18=20,25=1,33=1/1,2,3,16; - 1/6=900,10=4,18=20,19=15,26=3/3(2); - 2/9=110,16=3/2; - 99//99; - 2/9=110,16=3/2; - 3/5=16,6=1,11=2,25=1,30=1,71=1,74=-55/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=900,38=5/2; - 7/33=1/1,2,3,16; - 1/6=900,18=20,19=15,26=3/3(-5); - 2/9=110,16=3/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Thu May 23 00:26:36 2019, MaxMem= 671088640 cpu: 39.1 elap: 2.1 - (Enter /shared/centos7/gaussian/g16/l101.exe) - ------------------------------ - Gaussian input prepared by ASE - ------------------------------ - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - C -0.75159 0.00966 -0.01114 - C 0.75187 -0.00384 0.01402 - H -1.16762 -0.18158 1.00679 - H -1.13084 0.99101 -0.35468 - H -1.13858 -0.76339 -0.68803 - H 1.14923 0.8874 0.57753 - H 1.16378 0.02525 -1.00522 - H 1.12874 -0.91532 0.5155 - - ITRead= 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 - IAtWgt= 12 12 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 1 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Thu May 23 00:26:37 2019, MaxMem= 671088640 cpu: 8.3 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5037 calculate D2E/DX2 analytically ! - ! R2 R(1,3) 1.1162 calculate D2E/DX2 analytically ! - ! R3 R(1,4) 1.1067 calculate D2E/DX2 analytically ! - ! R4 R(1,5) 1.098 calculate D2E/DX2 analytically ! - ! R5 R(2,6) 1.1268 calculate D2E/DX2 analytically ! - ! R6 R(2,7) 1.0997 calculate D2E/DX2 analytically ! - ! R7 R(2,8) 1.1065 calculate D2E/DX2 analytically ! - ! A1 A(2,1,3) 110.8465 calculate D2E/DX2 analytically ! - ! A2 A(2,1,4) 110.8402 calculate D2E/DX2 analytically ! - ! A3 A(2,1,5) 110.8784 calculate D2E/DX2 analytically ! - ! A4 A(3,1,4) 107.896 calculate D2E/DX2 analytically ! - ! A5 A(3,1,5) 108.0725 calculate D2E/DX2 analytically ! - ! A6 A(4,1,5) 108.1892 calculate D2E/DX2 analytically ! - ! A7 A(1,2,6) 110.7219 calculate D2E/DX2 analytically ! - ! A8 A(1,2,7) 111.0231 calculate D2E/DX2 analytically ! - ! A9 A(1,2,8) 110.8254 calculate D2E/DX2 analytically ! - ! A10 A(6,2,7) 108.0886 calculate D2E/DX2 analytically ! - ! A11 A(6,2,8) 107.7449 calculate D2E/DX2 analytically ! - ! A12 A(7,2,8) 108.317 calculate D2E/DX2 analytically ! - ! D1 D(3,1,2,6) -68.8742 calculate D2E/DX2 analytically ! - ! D2 D(3,1,2,7) 171.0578 calculate D2E/DX2 analytically ! - ! D3 D(3,1,2,8) 50.633 calculate D2E/DX2 analytically ! - ! D4 D(4,1,2,6) 50.9136 calculate D2E/DX2 analytically ! - ! D5 D(4,1,2,7) -69.1544 calculate D2E/DX2 analytically ! - ! D6 D(4,1,2,8) 170.4208 calculate D2E/DX2 analytically ! - ! D7 D(5,1,2,6) 171.0911 calculate D2E/DX2 analytically ! - ! D8 D(5,1,2,7) 51.0231 calculate D2E/DX2 analytically ! - ! D9 D(5,1,2,8) -69.4018 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 100 maximum allowed number of steps= 100. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 00:26:37 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.751591 0.009660 -0.011136 - 2 6 0 0.751874 -0.003844 0.014020 - 3 1 0 -1.167617 -0.181584 1.006786 - 4 1 0 -1.130839 0.991006 -0.354677 - 5 1 0 -1.138582 -0.763392 -0.688027 - 6 1 0 1.149231 0.887397 0.577534 - 7 1 0 1.163777 0.025253 -1.005224 - 8 1 0 1.128744 -0.915319 0.515496 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.503736 0.000000 - 3 H 1.116162 2.168322 0.000000 - 4 H 1.106747 2.161081 1.797193 0.000000 - 5 H 1.097976 2.154903 1.792131 1.785804 0.000000 - 6 H 2.174875 1.126832 2.587424 2.465456 3.092060 - 7 H 2.158029 1.099713 3.086481 2.573160 2.454268 - 8 H 2.160692 1.106479 2.460286 3.081719 2.571442 - 6 7 8 - 6 H 0.000000 - 7 H 1.802394 0.000000 - 8 H 1.803899 1.788433 0.000000 - Stoichiometry C2H6 - Framework group C1[X(C2H6)] - Deg. of freedom 18 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.752113 -0.001416 -0.001390 - 2 6 0 0.751621 -0.003846 -0.000512 - 3 1 0 -1.149051 0.494682 0.916294 - 4 1 0 -1.144456 0.545094 -0.880186 - 5 1 0 -1.145054 -1.026226 -0.031629 - 6 1 0 1.152097 1.041058 -0.132968 - 7 1 0 1.145609 -0.626547 -0.816837 - 8 1 0 1.143805 -0.396485 0.956736 - --------------------------------------------------------------------- - Rotational constants (GHZ): 77.8138539 20.4118708 20.4009823 - Leave Link 202 at Thu May 23 00:26:37 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 100 were deleted. - There are 160 symmetry adapted cartesian basis functions of A symmetry. - There are 144 symmetry adapted basis functions of A symmetry. - 144 basis functions, 206 primitive gaussians, 160 cartesian basis functions - 9 alpha electrons 9 beta electrons - nuclear repulsion energy 42.2003051089 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 00:26:37 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 144 RedAO= T EigKep= 1.26D-03 NBF= 144 - NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 160 160 160 160 160 MxSgAt= 8 MxSgA2= 8. - Leave Link 302 at Thu May 23 00:26:37 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 00:26:38 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -79.8326905308382 - JPrj=0 DoOrth=F DoCkMO=F. - Leave Link 401 at Thu May 23 00:26:38 2019, MaxMem= 671088640 cpu: 9.8 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=74267108. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 616530640 LenY= 616504599 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -79.6698937544083 - DIIS: error= 4.83D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.6698937544083 IErMin= 1 ErrMin= 4.83D-02 - ErrMax= 4.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-01 BMatP= 1.37D-01 - IDIUse=3 WtCom= 5.17D-01 WtEn= 4.83D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.402 Goal= None Shift= 0.000 - GapD= 0.402 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=2.78D-03 MaxDP=4.41D-02 OVMax= 1.65D-01 - - Cycle 2 Pass 0 IDiag 1: - E= -79.6944322733826 Delta-E= -0.024538518974 Rises=F Damp=F - DIIS: error= 5.19D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.6944322733826 IErMin= 1 ErrMin= 4.83D-02 - ErrMax= 5.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-01 BMatP= 1.37D-01 - IDIUse=3 WtCom= 4.81D-01 WtEn= 5.19D-01 - Coeff-Com: 0.467D+00 0.533D+00 - Coeff-En: 0.445D+00 0.555D+00 - Coeff: 0.456D+00 0.544D+00 - Gap= 0.510 Goal= None Shift= 0.000 - RMSDP=1.41D-03 MaxDP=2.80D-02 DE=-2.45D-02 OVMax= 8.77D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -79.8026521512799 Delta-E= -0.108219877897 Rises=F Damp=F - DIIS: error= 4.29D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.8026521512799 IErMin= 3 ErrMin= 4.29D-03 - ErrMax= 4.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-04 BMatP= 1.06D-01 - IDIUse=3 WtCom= 9.57D-01 WtEn= 4.29D-02 - Coeff-Com: 0.230D-01 0.862D-01 0.891D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.220D-01 0.825D-01 0.895D+00 - Gap= 0.470 Goal= None Shift= 0.000 - RMSDP=9.91D-05 MaxDP=1.94D-03 DE=-1.08D-01 OVMax= 7.49D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -79.8032938962209 Delta-E= -0.000641744941 Rises=F Damp=F - DIIS: error= 6.39D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.8032938962209 IErMin= 4 ErrMin= 6.39D-04 - ErrMax= 6.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 6.67D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.39D-03 - Coeff-Com: -0.426D-02 0.282D-02 0.156D+00 0.846D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.423D-02 0.280D-02 0.155D+00 0.847D+00 - Gap= 0.470 Goal= None Shift= 0.000 - RMSDP=1.74D-05 MaxDP=4.56D-04 DE=-6.42D-04 OVMax= 1.36D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -79.8033038116676 Delta-E= -0.000009915447 Rises=F Damp=F - DIIS: error= 3.80D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -79.8033038116676 IErMin= 5 ErrMin= 3.80D-05 - ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 1.05D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.199D-03-0.185D-02-0.199D-01 0.244D-02 0.102D+01 - Coeff: -0.199D-03-0.185D-02-0.199D-01 0.244D-02 0.102D+01 - Gap= 0.471 Goal= None Shift= 0.000 - RMSDP=2.99D-06 MaxDP=9.74D-05 DE=-9.92D-06 OVMax= 2.14D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -79.8032991440354 Delta-E= 0.000004667632 Rises=F Damp=F - DIIS: error= 1.67D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.8032991440354 IErMin= 1 ErrMin= 1.67D-05 - ErrMax= 1.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-08 BMatP= 8.20D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.471 Goal= None Shift= 0.000 - RMSDP=2.99D-06 MaxDP=9.74D-05 DE= 4.67D-06 OVMax= 8.84D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -79.8032991835386 Delta-E= -0.000000039503 Rises=F Damp=F - DIIS: error= 1.45D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.8032991835386 IErMin= 2 ErrMin= 1.45D-05 - ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 8.20D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.243D+00 0.757D+00 - Coeff: 0.243D+00 0.757D+00 - Gap= 0.471 Goal= None Shift= 0.000 - RMSDP=6.04D-07 MaxDP=1.85D-05 DE=-3.95D-08 OVMax= 5.39D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -79.8032991956821 Delta-E= -0.000000012144 Rises=F Damp=F - DIIS: error= 6.16D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.8032991956821 IErMin= 3 ErrMin= 6.16D-06 - ErrMax= 6.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 1.66D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.280D-01 0.292D+00 0.736D+00 - Coeff: -0.280D-01 0.292D+00 0.736D+00 - Gap= 0.471 Goal= None Shift= 0.000 - RMSDP=1.98D-07 MaxDP=5.74D-06 DE=-1.21D-08 OVMax= 1.70D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -79.8032991986756 Delta-E= -0.000000002993 Rises=F Damp=F - DIIS: error= 3.27D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.8032991986756 IErMin= 4 ErrMin= 3.27D-07 - ErrMax= 3.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-12 BMatP= 3.24D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.129D-03-0.375D-01-0.687D-01 0.111D+01 - Coeff: -0.129D-03-0.375D-01-0.687D-01 0.111D+01 - Gap= 0.471 Goal= None Shift= 0.000 - RMSDP=2.21D-08 MaxDP=4.94D-07 DE=-2.99D-09 OVMax= 1.73D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -79.8032991986846 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 5.85D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -79.8032991986846 IErMin= 5 ErrMin= 5.85D-08 - ErrMax= 5.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-13 BMatP= 3.99D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.504D-03-0.120D-01-0.264D-01 0.166D+00 0.871D+00 - Coeff: 0.504D-03-0.120D-01-0.264D-01 0.166D+00 0.871D+00 - Gap= 0.471 Goal= None Shift= 0.000 - RMSDP=3.51D-09 MaxDP=5.38D-08 DE=-9.09D-12 OVMax= 2.28D-07 - - SCF Done: E(RM062X) = -79.8032991987 A.U. after 10 cycles - NFock= 10 Conv=0.35D-08 -V/T= 2.0081 - KE= 7.916419591447D+01 PE=-2.683707184065D+02 EE= 6.720291818452D+01 - Leave Link 502 at Thu May 23 00:26:44 2019, MaxMem= 671088640 cpu: 89.2 elap: 5.7 - (Enter /shared/centos7/gaussian/g16/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 144 - NBasis= 144 NAE= 9 NBE= 9 NFC= 0 NFV= 0 - NROrb= 144 NOA= 9 NOB= 9 NVA= 135 NVB= 135 - - **** Warning!!: The largest alpha MO coefficient is 0.10966877D+02 - - Leave Link 801 at Thu May 23 00:26:44 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l1101.exe) - Using compressed storage, NAtomX= 8. - Will process 9 centers per pass. - Leave Link 1101 at Thu May 23 00:26:44 2019, MaxMem= 671088640 cpu: 5.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Thu May 23 00:26:44 2019, MaxMem= 671088640 cpu: 2.6 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 8. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 671087928. - G2DrvN: will do 9 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Thu May 23 00:26:55 2019, MaxMem= 671088640 cpu: 201.8 elap: 10.1 - (Enter /shared/centos7/gaussian/g16/l1002.exe) - Minotr: Closed shell wavefunction. - IDoAtm=11111111 - Direct CPHF calculation. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - 2371 words used for storage of precomputed grid. - Keep R1 ints in memory in canonical form, NReq=74204641. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - MDV= 671088640 using IRadAn= 1. - Solving linear equations simultaneously, MaxMat= 0. - There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. - 21 vectors produced by pass 0 Test12= 4.50D-15 3.70D-09 XBig12= 4.95D-02 9.01D-02. - AX will form 21 AO Fock derivatives at one time. - 21 vectors produced by pass 1 Test12= 4.50D-15 3.70D-09 XBig12= 2.60D-03 1.71D-02. - 21 vectors produced by pass 2 Test12= 4.50D-15 3.70D-09 XBig12= 6.24D-05 2.37D-03. - 21 vectors produced by pass 3 Test12= 4.50D-15 3.70D-09 XBig12= 6.04D-07 2.21D-04. - 21 vectors produced by pass 4 Test12= 4.50D-15 3.70D-09 XBig12= 2.73D-09 1.56D-05. - 21 vectors produced by pass 5 Test12= 4.50D-15 3.70D-09 XBig12= 1.88D-11 1.74D-06. - 6 vectors produced by pass 6 Test12= 4.50D-15 3.70D-09 XBig12= 6.41D-14 6.64D-08. - InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 - Solved reduced A of dimension 132 with 21 vectors. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Thu May 23 00:27:10 2019, MaxMem= 671088640 cpu: 301.4 elap: 15.1 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -10.52686 -10.52561 -0.85110 -0.69188 -0.50328 - Alpha occ. eigenvalues -- -0.50238 -0.42897 -0.39820 -0.39708 - Alpha virt. eigenvalues -- 0.07345 0.11680 0.13220 0.13278 0.16232 - Alpha virt. eigenvalues -- 0.16276 0.24655 0.29033 0.30743 0.30850 - Alpha virt. eigenvalues -- 0.32132 0.32164 0.46986 0.47080 0.49230 - Alpha virt. eigenvalues -- 0.51152 0.52922 0.53195 0.53578 0.58602 - Alpha virt. eigenvalues -- 0.58646 0.65797 0.68859 0.82559 0.82667 - Alpha virt. eigenvalues -- 0.88664 0.95241 0.98017 0.98101 1.07795 - Alpha virt. eigenvalues -- 1.09759 1.09884 1.12763 1.12914 1.13205 - Alpha virt. eigenvalues -- 1.18186 1.19874 1.19956 1.26928 1.31164 - Alpha virt. eigenvalues -- 1.31290 1.39584 1.39733 1.41298 1.41665 - Alpha virt. eigenvalues -- 1.53436 1.55674 1.55974 1.58821 2.18579 - Alpha virt. eigenvalues -- 2.19336 2.26533 2.35837 2.36307 2.39881 - Alpha virt. eigenvalues -- 2.41799 2.57210 2.57321 2.62204 2.76839 - Alpha virt. eigenvalues -- 2.77263 2.77547 2.79411 2.86172 2.86648 - Alpha virt. eigenvalues -- 2.87952 2.94313 2.94510 2.99540 3.05130 - Alpha virt. eigenvalues -- 3.05344 3.08744 3.09201 3.12912 3.13139 - Alpha virt. eigenvalues -- 3.23806 3.24050 3.28448 3.31370 3.38336 - Alpha virt. eigenvalues -- 3.39159 3.41334 3.42844 3.43029 3.51658 - Alpha virt. eigenvalues -- 3.54389 3.54524 3.70353 3.70742 3.76487 - Alpha virt. eigenvalues -- 3.77986 3.78296 3.78905 3.86437 3.86479 - Alpha virt. eigenvalues -- 3.93608 3.94572 3.97176 3.97337 3.99485 - Alpha virt. eigenvalues -- 4.03349 4.03806 4.05408 4.16774 4.22598 - Alpha virt. eigenvalues -- 4.22688 4.25809 4.29888 4.30159 4.39503 - Alpha virt. eigenvalues -- 4.70121 4.70925 4.73518 4.74797 4.74910 - Alpha virt. eigenvalues -- 4.77847 4.77997 4.88238 4.89287 5.16802 - Alpha virt. eigenvalues -- 5.20913 5.22149 5.22614 5.23633 5.24325 - Alpha virt. eigenvalues -- 5.28210 5.38261 5.38597 5.38961 5.75558 - Alpha virt. eigenvalues -- 5.75834 5.79486 5.79954 12.74893 13.20072 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.900101 0.309806 0.402046 0.402770 0.403333 -0.039626 - 2 C 0.309806 4.900435 -0.039419 -0.039744 -0.040063 0.401094 - 3 H 0.402046 -0.039419 0.615531 -0.035131 -0.035477 -0.003867 - 4 H 0.402770 -0.039744 -0.035131 0.612584 -0.036059 -0.008538 - 5 H 0.403333 -0.040063 -0.035477 -0.036059 0.609677 0.008045 - 6 H -0.039626 0.401094 -0.003867 -0.008538 0.008045 0.618773 - 7 H -0.039849 0.403215 0.007986 -0.003819 -0.008216 -0.034872 - 8 H -0.039914 0.402691 -0.008466 0.008041 -0.003834 -0.034928 - 7 8 - 1 C -0.039849 -0.039914 - 2 C 0.403215 0.402691 - 3 H 0.007986 -0.008466 - 4 H -0.003819 0.008041 - 5 H -0.008216 -0.003834 - 6 H -0.034872 -0.034928 - 7 H 0.608697 -0.036060 - 8 H -0.036060 0.611911 - Mulliken charges: - 1 - 1 C -0.298667 - 2 C -0.298015 - 3 H 0.096798 - 4 H 0.099895 - 5 H 0.102595 - 6 H 0.093918 - 7 H 0.102919 - 8 H 0.100558 - Sum of Mulliken charges = -0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.000620 - 2 C -0.000620 - APT charges: - 1 - 1 C -0.886655 - 2 C -0.888807 - 3 H 0.294271 - 4 H 0.295891 - 5 H 0.297477 - 6 H 0.292615 - 7 H 0.298602 - 8 H 0.296605 - Sum of APT charges = -0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.000985 - 2 C -0.000985 - Electronic spatial extent (au): = 109.4814 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.0058 Y= -0.0212 Z= -0.0056 Tot= 0.0227 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -15.8738 YY= -14.9774 ZZ= -14.9750 - XY= -0.0080 XZ= 0.0008 YZ= 0.0053 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.5984 YY= 0.2980 ZZ= 0.3004 - XY= -0.0080 XZ= 0.0008 YZ= 0.0053 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -0.0554 YYY= -0.1259 ZZZ= 0.2669 XYY= -0.0123 - XXY= -0.0545 XXZ= -0.0156 XZZ= -0.0095 YZZ= 0.0077 - YYZ= -0.3008 XYZ= 0.0057 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -95.7429 YYYY= -31.0157 ZZZZ= -30.9015 XXXY= -0.0498 - XXXZ= 0.0080 YYYX= 1.4148 YYYZ= 0.0037 ZZZX= 0.2327 - ZZZY= 0.0162 XXYY= -19.9009 XXZZ= -19.8912 YYZZ= -10.3272 - XXYZ= 0.0162 YYXZ= -0.2158 ZZXY= -1.4605 - N-N= 4.220030510887D+01 E-N=-2.683707158600D+02 KE= 7.916419591447D+01 - Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 - Approx polarizability: 29.571 0.078 30.380 -0.035 -0.021 30.257 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu May 23 00:27:10 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.51D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral second derivatives. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 160 MinDer = 2 MaxDer = 2 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33510311 working-precision words and 1596 shell-pairs - PRISM was handed 33510311 working-precision words and 1596 shell-pairs - PRISM was handed 33510311 working-precision words and 1596 shell-pairs - PRISM was handed 33510311 working-precision words and 1596 shell-pairs - PRISM was handed 33510311 working-precision words and 1596 shell-pairs - PRISM was handed 33510311 working-precision words and 1596 shell-pairs - PRISM was handed 33510311 working-precision words and 1596 shell-pairs - PRISM was handed 33510311 working-precision words and 1596 shell-pairs - PRISM was handed 33510311 working-precision words and 1596 shell-pairs - PRISM was handed 33510311 working-precision words and 1596 shell-pairs - PRISM was handed 33510311 working-precision words and 1596 shell-pairs - PRISM was handed 33510311 working-precision words and 1596 shell-pairs - PRISM was handed 33510311 working-precision words and 1596 shell-pairs - PRISM was handed 33510311 working-precision words and 1596 shell-pairs - PRISM was handed 33510311 working-precision words and 1596 shell-pairs - PRISM was handed 33510311 working-precision words and 1596 shell-pairs - PRISM was handed 33510311 working-precision words and 1596 shell-pairs - PRISM was handed 33510311 working-precision words and 1596 shell-pairs - PRISM was handed 33510311 working-precision words and 1596 shell-pairs - PRISM was handed 33510311 working-precision words and 1596 shell-pairs - IPart= 5 NShTot= 88 NBatch= 29 AvBLen= 3.0 - IPart= 4 NShTot= 88 NBatch= 29 AvBLen= 3.0 - IPart= 3 NShTot= 91 NBatch= 32 AvBLen= 2.8 - IPart= 1 NShTot= 102 NBatch= 43 AvBLen= 2.4 - IPart= 7 NShTot= 80 NBatch= 21 AvBLen= 3.8 - IPart= 0 NShTot= 103 NBatch= 44 AvBLen= 2.3 - IPart= 8 NShTot= 79 NBatch= 21 AvBLen= 3.8 - IPart= 17 NShTot= 67 NBatch= 20 AvBLen= 3.4 - IPart= 19 NShTot= 66 NBatch= 20 AvBLen= 3.3 - IPart= 13 NShTot= 72 NBatch= 20 AvBLen= 3.6 - IPart= 12 NShTot= 72 NBatch= 20 AvBLen= 3.6 - IPart= 18 NShTot= 66 NBatch= 20 AvBLen= 3.3 - IPart= 10 NShTot= 79 NBatch= 21 AvBLen= 3.8 - IPart= 9 NShTot= 79 NBatch= 21 AvBLen= 3.8 - IPart= 6 NShTot= 80 NBatch= 21 AvBLen= 3.8 - IPart= 2 NShTot= 95 NBatch= 36 AvBLen= 2.6 - IPart= 11 NShTot= 79 NBatch= 21 AvBLen= 3.8 - IPart= 14 NShTot= 72 NBatch= 20 AvBLen= 3.6 - IPart= 16 NShTot= 67 NBatch= 20 AvBLen= 3.4 - IPart= 15 NShTot= 71 NBatch= 20 AvBLen= 3.6 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 160 MinDer = 2 MaxDer = 2 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 6. - PRISM was handed 33513087 working-precision words and 1596 shell-pairs - PRISM was handed 33513087 working-precision words and 1596 shell-pairs - PRISM was handed 33513087 working-precision words and 1596 shell-pairs - PRISM was handed 33513087 working-precision words and 1596 shell-pairs - PRISM was handed 33513087 working-precision words and 1596 shell-pairs - PRISM was handed 33513087 working-precision words and 1596 shell-pairs - PRISM was handed 33513087 working-precision words and 1596 shell-pairs - PRISM was handed 33513087 working-precision words and 1596 shell-pairs - PRISM was handed 33513087 working-precision words and 1596 shell-pairs - PRISM was handed 33513087 working-precision words and 1596 shell-pairs - PRISM was handed 33513087 working-precision words and 1596 shell-pairs - PRISM was handed 33513087 working-precision words and 1596 shell-pairs - PRISM was handed 33513087 working-precision words and 1596 shell-pairs - PRISM was handed 33513087 working-precision words and 1596 shell-pairs - PRISM was handed 33513087 working-precision words and 1596 shell-pairs - PRISM was handed 33513087 working-precision words and 1596 shell-pairs - PRISM was handed 33513087 working-precision words and 1596 shell-pairs - PRISM was handed 33513087 working-precision words and 1596 shell-pairs - PRISM was handed 33513087 working-precision words and 1596 shell-pairs - PRISM was handed 33513087 working-precision words and 1596 shell-pairs - IPart= 10 NShTot= 632 NBatch= 79 AvBLen= 8.0 - IPart= 4 NShTot= 704 NBatch= 88 AvBLen= 8.0 - IPart= 5 NShTot= 704 NBatch= 88 AvBLen= 8.0 - IPart= 3 NShTot= 728 NBatch= 91 AvBLen= 8.0 - IPart= 1 NShTot= 816 NBatch= 102 AvBLen= 8.0 - IPart= 6 NShTot= 632 NBatch= 79 AvBLen= 8.0 - IPart= 0 NShTot= 840 NBatch= 105 AvBLen= 8.0 - IPart= 8 NShTot= 632 NBatch= 79 AvBLen= 8.0 - IPart= 15 NShTot= 568 NBatch= 71 AvBLen= 8.0 - IPart= 18 NShTot= 528 NBatch= 66 AvBLen= 8.0 - IPart= 17 NShTot= 544 NBatch= 68 AvBLen= 8.0 - IPart= 11 NShTot= 632 NBatch= 79 AvBLen= 8.0 - IPart= 7 NShTot= 632 NBatch= 79 AvBLen= 8.0 - IPart= 13 NShTot= 584 NBatch= 73 AvBLen= 8.0 - IPart= 16 NShTot= 544 NBatch= 68 AvBLen= 8.0 - IPart= 9 NShTot= 632 NBatch= 79 AvBLen= 8.0 - IPart= 12 NShTot= 584 NBatch= 73 AvBLen= 8.0 - IPart= 14 NShTot= 576 NBatch= 72 AvBLen= 8.0 - IPart= 19 NShTot= 520 NBatch= 65 AvBLen= 8.0 - IPart= 2 NShTot= 736 NBatch= 92 AvBLen= 8.0 - PrSmSu: NxtVal= 121. - Polarizability after L701: - 1 2 3 - 1 0.000000D+00 - 2 0.000000D+00 0.000000D+00 - 3 0.000000D+00 0.000000D+00 0.000000D+00 - Dipole Derivatives after L701: - 1 2 3 4 5 - 1 -0.767562D+00 0.391074D-02 0.240595D-02 -0.768684D+00 -0.801086D-02 - 2 -0.935701D-03 -0.946397D+00 0.104299D-02 0.127235D-02 -0.948693D+00 - 3 0.910495D-03 -0.127963D-02 -0.946006D+00 0.153209D-02 -0.405220D-03 - 6 7 8 9 10 - 1 -0.312473D-02 0.254476D+00 -0.182115D+00 -0.342786D+00 0.255182D+00 - 2 -0.271178D-02 -0.684656D-01 0.189134D+00 0.188583D+00 -0.695076D-01 - 3 -0.949044D+00 -0.120154D+00 0.183798D+00 0.439204D+00 0.118216D+00 - 11 12 13 14 15 - 1 -0.204919D+00 0.324994D+00 0.258723D+00 0.381248D+00 0.149380D-01 - 2 0.219773D+00 -0.199119D+00 0.139045D+00 0.538799D+00 0.182602D-01 - 3 -0.204750D+00 0.412719D+00 0.132425D-02 0.132308D-01 0.949090D-01 - 16 17 18 19 20 - 1 0.252189D+00 0.389582D+00 -0.508068D-01 0.260034D+00 -0.236454D+00 - 2 0.136736D+00 0.530059D+00 -0.605520D-01 -0.827570D-01 0.261445D+00 - 3 -0.143703D-01 -0.571751D-01 0.955980D-01 -0.113082D+00 0.218586D+00 - 21 22 23 24 - 1 -0.302628D+00 0.255641D+00 -0.143242D+00 0.357008D+00 - 2 0.213305D+00 -0.553876D-01 0.155880D+00 -0.158809D+00 - 3 0.374326D+00 0.125623D+00 -0.152005D+00 0.478293D+00 - Hessian after L701: - 1 2 3 4 5 - 1 0.633228D+01 - 2 0.108163D-01 0.867508D+01 - 3 0.761672D-02 -0.650541D-02 0.865448D+01 - 4 -0.627202D-02 -0.563830D-02 -0.695122D-03 0.628710D+01 - 5 -0.728100D-02 -0.390811D+01 -0.117575D-02 -0.568520D-02 0.859437D+01 - 6 -0.175629D-02 0.842351D-03 -0.390778D+01 0.156462D-02 0.869075D-03 - 7 -0.208368D+01 -0.302686D+00 -0.561756D+00 0.831091D-02 -0.190785D-02 - 8 -0.282572D+00 -0.197583D+01 0.608397D+00 -0.153842D-01 0.260550D-02 - 9 -0.523886D+00 0.608575D+00 -0.116866D+01 -0.366546D-01 0.331487D-01 - 10 -0.211940D+01 -0.333501D+00 0.534972D+00 0.784676D-02 -0.938910D-02 - 11 -0.310068D+00 -0.192617D+01 -0.648937D+00 -0.235424D-01 0.955327D-02 - 12 0.498941D+00 -0.650428D+00 -0.129624D+01 0.307688D-01 -0.366569D-01 - 13 -0.214554D+01 0.629453D+00 0.199842D-01 0.773861D-02 0.971776D-02 - 14 0.586909D+00 -0.942163D+00 0.475726D-01 0.372576D-01 0.655347D-01 - 15 0.182165D-01 0.475274D-01 -0.236024D+01 0.503871D-02 0.353703D-02 - 16 0.784698D-02 0.995917D-02 -0.540820D-02 -0.204739D+01 0.636929D+00 - 17 0.389460D-01 0.638700D-01 -0.111611D-01 0.594201D+00 -0.810697D+00 - 18 -0.867688D-02 -0.112037D-01 -0.123894D-01 -0.751956D-01 -0.187191D+00 - 19 0.739515D-02 -0.879379D-02 -0.536320D-02 -0.213720D+01 -0.384519D+00 - 20 -0.258270D-01 0.164676D-01 0.386778D-01 -0.358517D+00 -0.182387D+01 - 21 -0.270052D-01 0.381302D-01 0.354920D-01 -0.467586D+00 0.689113D+00 - 22 0.737148D-02 0.390218D-03 0.106500D-01 -0.212013D+01 -0.237865D+00 - 23 -0.109232D-01 -0.314657D-02 -0.268682D-01 -0.222691D+00 -0.212939D+01 - 24 0.365504D-01 -0.269384D-01 0.553334D-01 0.542759D+00 -0.501644D+00 - 6 7 8 9 10 - 6 0.862584D+01 - 7 -0.116342D-01 0.194471D+01 - 8 0.327257D-01 0.323681D+00 0.197792D+01 - 9 0.484492D-01 0.618109D+00 -0.581246D+00 0.120157D+01 - 10 0.640512D-02 0.568246D-01 -0.117597D-01 0.418645D-04 0.197901D+01 - 11 -0.364441D-01 -0.115835D-01 0.626042D-01 -0.400109D-02 0.371557D+00 - 12 0.422364D-01 0.743900D-03 0.133165D-01 -0.117777D+00 -0.582717D+00 - 13 0.398832D-02 0.585456D-01 0.627906D-02 -0.996852D-02 0.606582D-01 - 14 0.303830D-02 0.745223D-02 -0.696112D-01 -0.751594D-01 0.691424D-02 - 15 -0.135489D-01 -0.950106D-02 -0.918348D-01 0.122580D-01 0.994001D-02 - 16 -0.806250D-01 0.361904D-02 -0.145274D-02 -0.559271D-02 -0.112442D-01 - 17 -0.186656D+00 0.553576D-02 -0.200030D-02 -0.737902D-02 0.158562D-03 - 18 -0.224323D+01 -0.207931D-02 0.145024D-02 0.218688D-02 -0.588607D-02 - 19 -0.501052D+00 0.226356D-01 -0.234160D-01 -0.384851D-01 0.378085D-02 - 20 0.689689D+00 -0.254546D-01 -0.115625D-04 0.228980D-01 -0.458306D-02 - 21 -0.145941D+01 -0.370328D-01 0.205692D-01 0.194727D-01 -0.347603D-02 - 22 0.583109D+00 -0.109646D-01 0.462421D-02 -0.356341D-02 0.225236D-01 - 23 -0.504064D+00 0.496204D-02 0.432059D-02 0.316325D-02 -0.193964D-01 - 24 -0.109256D+01 0.315110D-02 -0.337830D-02 0.249987D-02 0.407207D-01 - 11 12 13 14 15 - 11 0.193387D+01 - 12 0.619814D+00 0.132481D+01 - 13 0.508117D-02 0.110962D-01 0.200237D+01 - 14 -0.823910D-01 0.727297D-01 -0.690033D+00 0.993325D+00 - 15 0.887613D-01 0.226128D-01 -0.298155D-01 -0.482051D-01 0.234740D+01 - 16 -0.553052D-02 -0.236415D-02 0.228018D-01 0.451116D-01 -0.950564D-03 - 17 0.302727D-02 0.413503D-02 0.452635D-01 0.337491D-01 -0.117269D-02 - 18 -0.248103D-02 0.387534D-02 -0.341462D-02 -0.343796D-02 -0.140268D-01 - 19 -0.421983D-02 0.400215D-02 -0.102726D-01 0.987551D-03 0.544232D-02 - 20 0.371187D-02 -0.463668D-02 -0.498307D-02 0.276812D-02 0.242819D-02 - 21 0.388651D-02 -0.329402D-02 0.240540D-02 -0.395173D-02 0.387265D-02 - 22 -0.216936D-01 0.395297D-01 0.369726D-02 0.540115D-02 0.162959D-02 - 23 -0.420829D-02 -0.182741D-01 -0.778238D-03 -0.121161D-02 -0.104125D-02 - 24 -0.205984D-01 0.237719D-01 0.572460D-02 0.741352D-02 0.167765D-02 - 16 17 18 19 20 - 16 0.191208D+01 - 17 -0.693783D+00 0.855205D+00 - 18 0.963972D-01 0.180438D+00 0.222970D+01 - 19 0.565217D-01 0.357895D-02 -0.109895D-01 0.199623D+01 - 20 0.313891D-02 -0.917248D-01 -0.714846D-01 0.428278D+00 0.182926D+01 - 21 -0.114075D-01 -0.542638D-01 0.364369D-01 0.543872D+00 -0.661247D+00 - 22 0.557692D-01 0.609869D-02 0.984472D-02 0.609121D-01 -0.120521D-01 - 23 0.562679D-02 -0.514290D-01 0.939101D-01 -0.118960D-01 0.634013D-01 - 24 0.995095D-02 0.760597D-01 -0.255470D-02 0.257261D-02 -0.163245D-01 - 21 22 23 24 - 21 0.149136D+01 - 22 0.229714D-03 0.198082D+01 - 23 -0.322361D-01 0.255096D+00 0.212167D+01 - 24 -0.123923D+00 -0.641430D+00 0.485410D+00 0.113575D+01 - Leave Link 701 at Thu May 23 00:27:10 2019, MaxMem= 671088640 cpu: 6.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 00:27:11 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 100147. - Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-08 IAcrcy= 12. - PrismS was handed 670948094 working-precision words and 1596 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 1274406 NTPThr= 100 NPartT= 20 Incr= 637 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514517 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 4 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514517 working-precision words and 1596 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514517 working-precision words and 1596 shell-pairs - PrismC was handed 33514517 working-precision words and 1596 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514517 working-precision words and 1596 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514517 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 5 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514517 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 12 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514517 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 6 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=22 DoJE=F Cont=F. - PrismC was handed 33514517 working-precision words and 1596 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514517 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 13 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514517 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 1 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514517 working-precision words and 1596 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514517 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 15 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514517 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 9 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514517 working-precision words and 1596 shell-pairs - PrismC was handed 33514517 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 17 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=22 DoJE=F Cont=F. - PrismC was handed 33514517 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 18 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514517 working-precision words and 1596 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514517 working-precision words and 1596 shell-pairs - PrismC was handed 33514517 working-precision words and 1596 shell-pairs - IPart= 14 NShTot= 70981 NShNF= 70981 NShFF= 0 MinMC= 7 - NShCPU= 70981 NBCPU= 2436 AvBCPU= 29.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 82865 NShNF= 82865 NShFF= 0 MinMC= 7 - NShCPU= 82865 NBCPU= 3309 AvBCPU= 25.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 71589 NShNF= 71589 NShFF= 0 MinMC= 7 - NShCPU= 71589 NBCPU= 3211 AvBCPU= 22.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 41779 NShNF= 41779 NShFF= 0 MinMC= 7 - NShCPU= 41779 NBCPU= 1631 AvBCPU= 25.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 79170 NShNF= 79170 NShFF= 0 MinMC= 7 - NShCPU= 79170 NBCPU= 3374 AvBCPU= 23.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 69317 NShNF= 69317 NShFF= 0 MinMC= 7 - NShCPU= 69317 NBCPU= 2476 AvBCPU= 28.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 41014 NShNF= 41014 NShFF= 0 MinMC= 7 - NShCPU= 41014 NBCPU= 1936 AvBCPU= 21.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 40537 NShNF= 40537 NShFF= 0 MinMC= 7 - NShCPU= 40537 NBCPU= 1816 AvBCPU= 22.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 42902 NShNF= 42902 NShFF= 0 MinMC= 7 - NShCPU= 42902 NBCPU= 1817 AvBCPU= 23.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 77668 NShNF= 77668 NShFF= 0 MinMC= 7 - NShCPU= 77668 NBCPU= 2792 AvBCPU= 27.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 52154 NShNF= 52154 NShFF= 0 MinMC= 7 - NShCPU= 52154 NBCPU= 2341 AvBCPU= 22.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 45563 NShNF= 45563 NShFF= 0 MinMC= 7 - NShCPU= 45563 NBCPU= 1730 AvBCPU= 26.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 42571 NShNF= 42571 NShFF= 0 MinMC= 7 - NShCPU= 42571 NBCPU= 1730 AvBCPU= 24.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 63845 NShNF= 63845 NShFF= 0 MinMC= 7 - NShCPU= 63845 NBCPU= 2677 AvBCPU= 23.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 42877 NShNF= 42877 NShFF= 0 MinMC= 7 - NShCPU= 42877 NBCPU= 1648 AvBCPU= 26.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 39878 NShNF= 39878 NShFF= 0 MinMC= 7 - NShCPU= 39878 NBCPU= 1574 AvBCPU= 25.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 80673 NShNF= 80673 NShFF= 0 MinMC= 7 - NShCPU= 80673 NBCPU= 3282 AvBCPU= 24.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 43165 NShNF= 43165 NShFF= 0 MinMC= 7 - NShCPU= 43165 NBCPU= 1453 AvBCPU= 29.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 77487 NShNF= 77487 NShFF= 0 MinMC= 7 - NShCPU= 77487 NBCPU= 3170 AvBCPU= 24.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 55436 NShNF= 55436 NShFF= 0 MinMC= 7 - NShCPU= 55436 NBCPU= 2645 AvBCPU= 21.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 1383565 LenVP= 33514518 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.97 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 12880 LenD1P= 0 GPUOK=F - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 10 7849 of 8892 points in 9 batches and 50 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 9 9153 of 10668 points in 12 batches and 64 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 17 7701 of 7902 points in 5 batches and 29 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 0 6360 of 6608 points in 4 batches and 33 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 13 6902 of 7788 points in 8 batches and 64 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 5 7952 of 8344 points in 7 batches and 49 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 7 10711 of 12264 points in 11 batches and 59 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 15 8102 of 9082 points in 9 batches and 72 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 18 7080 of 7712 points in 8 batches and 55 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 8 6441 of 7122 points in 8 batches and 55 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 19 9665 of 10472 points in 8 batches and 43 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 2 7781 of 8442 points in 8 batches and 58 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 6 7880 of 8288 points in 8 batches and 48 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 16 7199 of 7712 points in 8 batches and 48 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 1 8264 of 8864 points in 8 batches and 45 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 14 9055 of 9440 points in 8 batches and 33 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 12 8358 of 8948 points in 8 batches and 57 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 11 8702 of 9370 points in 8 batches and 38 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 3 9779 of 10620 points in 9 batches and 49 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 4 8295 of 8822 points in 6 batches and 37 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - Polarizability after L703: - 1 2 3 - 1 0.000000D+00 - 2 0.000000D+00 0.000000D+00 - 3 0.000000D+00 0.000000D+00 0.000000D+00 - Dipole Derivatives after L703: - 1 2 3 4 5 - 1 -0.767562D+00 0.391074D-02 0.240595D-02 -0.768684D+00 -0.801086D-02 - 2 -0.935701D-03 -0.946397D+00 0.104299D-02 0.127235D-02 -0.948693D+00 - 3 0.910495D-03 -0.127963D-02 -0.946006D+00 0.153209D-02 -0.405220D-03 - 6 7 8 9 10 - 1 -0.312473D-02 0.254476D+00 -0.182115D+00 -0.342786D+00 0.255182D+00 - 2 -0.271178D-02 -0.684656D-01 0.189134D+00 0.188583D+00 -0.695076D-01 - 3 -0.949044D+00 -0.120154D+00 0.183798D+00 0.439204D+00 0.118216D+00 - 11 12 13 14 15 - 1 -0.204919D+00 0.324994D+00 0.258723D+00 0.381248D+00 0.149380D-01 - 2 0.219773D+00 -0.199119D+00 0.139045D+00 0.538799D+00 0.182602D-01 - 3 -0.204750D+00 0.412719D+00 0.132425D-02 0.132308D-01 0.949090D-01 - 16 17 18 19 20 - 1 0.252189D+00 0.389582D+00 -0.508068D-01 0.260034D+00 -0.236454D+00 - 2 0.136736D+00 0.530059D+00 -0.605520D-01 -0.827570D-01 0.261445D+00 - 3 -0.143703D-01 -0.571751D-01 0.955980D-01 -0.113082D+00 0.218586D+00 - 21 22 23 24 - 1 -0.302628D+00 0.255641D+00 -0.143242D+00 0.357008D+00 - 2 0.213305D+00 -0.553876D-01 0.155880D+00 -0.158809D+00 - 3 0.374326D+00 0.125623D+00 -0.152005D+00 0.478293D+00 - Hessian after L703: - 1 2 3 4 5 - 1 0.505370D+00 - 2 0.897364D-02 0.552209D+00 - 3 0.565295D-02 -0.672421D-02 0.525212D+00 - 4 -0.236241D+00 -0.764680D-04 -0.303103D-03 0.505190D+00 - 5 0.895232D-03 -0.760984D-01 -0.141148D-02 -0.164093D-01 0.511520D+00 - 6 -0.729201D-04 0.112244D-02 -0.763603D-01 -0.216280D-02 0.115472D-01 - 7 -0.757627D-01 0.314361D-01 0.591558D-01 -0.130937D-01 0.168058D-01 - 8 0.322791D-01 -0.965838D-01 -0.789570D-01 0.510264D-03 -0.194069D-03 - 9 0.616824D-01 -0.797188D-01 -0.200712D+00 -0.564155D-03 0.858966D-03 - 10 -0.761621D-01 0.385940D-01 -0.615501D-01 -0.132582D-01 0.164151D-01 - 11 0.402368D-01 -0.109561D+00 0.926990D-01 -0.870034D-03 0.209825D-03 - 12 -0.637962D-01 0.925782D-01 -0.199949D+00 -0.144713D-03 -0.772443D-03 - 13 -0.775531D-01 -0.793628D-01 -0.281196D-02 -0.135082D-01 -0.333701D-01 - 14 -0.821617D-01 -0.271422D+00 -0.619489D-02 0.407605D-03 0.186470D-02 - 15 -0.337369D-02 -0.696639D-02 -0.501293D-01 0.691872D-03 0.296219D-03 - 16 -0.130025D-01 -0.326899D-01 0.293402D-02 -0.750175D-01 -0.598509D-01 - 17 -0.336566D-04 0.116281D-02 -0.212837D-03 -0.624038D-01 -0.225707D+00 - 18 -0.739811D-03 -0.508632D-03 -0.388434D-03 0.883050D-02 0.221012D-01 - 19 -0.133471D-01 0.192341D-01 0.271737D-01 -0.776925D-01 0.479285D-01 - 20 -0.803842D-03 0.509621D-03 0.121139D-02 0.502190D-01 -0.130554D+00 - 21 0.168545D-04 0.101583D-02 0.936066D-03 0.640915D-01 -0.104978D+00 - 22 -0.133014D-01 0.138912D-01 -0.302513D-01 -0.763786D-01 0.275856D-01 - 23 0.614361D-03 -0.215330D-03 -0.409926D-03 0.286227D-01 -0.810410D-01 - 24 0.630386D-03 -0.798446D-03 0.139206D-02 -0.704391D-01 0.723587D-01 - 6 7 8 9 10 - 6 0.550696D+00 - 7 0.285123D-01 0.866538D-01 - 8 0.557624D-03 -0.375577D-01 0.100010D+00 - 9 0.112597D-02 -0.686854D-01 0.894071D-01 0.217198D+00 - 10 -0.289540D-01 0.318265D-02 -0.655726D-02 0.832530D-02 0.871948D-01 - 11 -0.112598D-02 -0.594358D-02 0.735649D-02 -0.115111D-01 -0.438674D-01 - 12 0.919525D-03 -0.851871D-02 0.130502D-01 -0.198486D-01 0.714304D-01 - 13 0.181688D-03 0.328877D-02 0.107209D-01 -0.782304D-03 0.333808D-02 - 14 0.478691D-04 -0.385494D-02 -0.121302D-01 0.512361D-04 -0.463261D-02 - 15 -0.395040D-03 -0.992214D-02 -0.247134D-01 -0.326571D-03 0.975375D-02 - 16 0.807605D-02 0.925464D-03 0.292491D-03 0.388269D-03 0.163793D-02 - 17 0.214192D-01 -0.496707D-03 0.276810D-03 0.178897D-03 -0.331540D-03 - 18 -0.582320D-01 -0.134593D-04 0.453382D-03 -0.174627D-03 -0.756000D-04 - 19 0.620670D-01 -0.686156D-02 0.527874D-04 -0.589021D-03 0.963331D-03 - 20 -0.106024D+00 -0.607463D-03 0.126589D-02 0.551780D-03 0.236008D-03 - 21 -0.188592D+00 -0.290529D-03 0.271842D-03 0.161811D-02 0.442472D-03 - 22 -0.676473D-01 0.166728D-02 0.259452D-03 0.224860D-03 -0.689646D-02 - 23 0.724558D-01 0.218481D-03 -0.147755D-05 0.181984D-03 0.143606D-03 - 24 -0.229162D+00 -0.237893D-03 -0.697195D-04 0.112001D-02 0.627809D-03 - 11 12 13 14 15 - 11 0.114174D+00 - 12 -0.103117D+00 0.215076D+00 - 13 0.107571D-01 0.153354D-02 0.885782D-01 - 14 -0.138236D-01 -0.102566D-02 0.904736D-01 0.292554D+00 - 15 0.240164D-01 0.136735D-02 0.233624D-02 0.717863D-02 0.483864D-01 - 16 0.509921D-04 -0.303501D-03 -0.684332D-02 0.604602D-03 0.345336D-03 - 17 0.797491D-03 -0.388247D-03 0.412162D-03 0.190763D-02 0.105708D-03 - 18 -0.644065D-03 0.330807D-03 -0.371425D-03 -0.176063D-03 0.995476D-03 - 19 0.209868D-03 -0.460206D-03 0.173312D-02 -0.342324D-03 0.109521D-03 - 20 -0.338107D-03 -0.102280D-03 0.116787D-03 0.863960D-03 0.557316D-03 - 21 0.183682D-03 0.399915D-03 0.351762D-03 0.311191D-03 0.229023D-03 - 22 -0.573756D-03 0.259416D-03 0.966455D-03 -0.494305D-03 0.591130D-04 - 23 0.118542D-02 -0.222839D-03 0.252363D-03 0.186394D-03 -0.474477D-03 - 24 -0.500912D-03 0.170444D-02 -0.437543D-03 -0.192317D-03 -0.127325D-03 - 16 17 18 19 20 - 16 0.859450D-01 - 17 0.713813D-01 0.247436D+00 - 18 -0.868390D-02 -0.248570D-01 0.564499D-01 - 19 0.321552D-02 -0.556764D-02 -0.905953D-02 0.886619D-01 - 20 0.100510D-01 -0.159146D-01 -0.214852D-01 -0.540240D-01 0.137119D+00 - 21 -0.265796D-02 0.283595D-02 0.355371D-02 -0.714251D-01 0.116363D+00 - 22 0.313944D-02 -0.296020D-02 0.101132D-01 0.332727D-02 -0.518754D-02 - 23 0.101603D-01 -0.995889D-02 0.251164D-01 -0.749136D-02 0.704773D-02 - 24 -0.983149D-04 0.918261D-03 -0.253486D-02 -0.781639D-02 0.892809D-02 - 21 22 23 24 - 21 0.201322D+00 - 22 0.947102D-02 0.874760D-01 - 23 -0.160033D-01 -0.325204D-01 0.827972D-01 - 24 -0.194672D-01 0.777710D-01 -0.806436D-01 0.247075D+00 - Leave Link 703 at Thu May 23 00:27:29 2019, MaxMem= 671088640 cpu: 370.0 elap: 18.5 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 297 IFX = 325 IFXYZ = 349 - IFFX = 373 IFFFX = 673 IFLen = 28 - IFFLen= 300 IFFFLn= 0 IEDerv= 673 - LEDerv= 1205 IFroze= 2184 ICStrt= 44041 - Dipole =-2.26608467D-03-8.35822603D-03-2.19606901D-03 - DipoleDeriv =-7.67562137D-01-9.35701211D-04 9.10495249D-04 - 3.91074316D-03-9.46397358D-01-1.27963118D-03 - 2.40594569D-03 1.04298994D-03-9.46005696D-01 - -7.68684026D-01 1.27235123D-03 1.53208560D-03 - -8.01085845D-03-9.48693437D-01-4.05220146D-04 - -3.12472965D-03-2.71178454D-03-9.49043962D-01 - 2.54476449D-01-6.84656321D-02-1.20154248D-01 - -1.82114766D-01 1.89133979D-01 1.83798233D-01 - -3.42786062D-01 1.88582836D-01 4.39204011D-01 - 2.55181897D-01-6.95076207D-02 1.18216283D-01 - -2.04918881D-01 2.19773184D-01-2.04750308D-01 - 3.24993748D-01-1.99119222D-01 4.12718759D-01 - 2.58723474D-01 1.39045465D-01 1.32425162D-03 - 3.81247625D-01 5.38799291D-01 1.32308013D-02 - 1.49379619D-02 1.82602363D-02 9.49090032D-02 - 2.52189232D-01 1.36735784D-01-1.43703301D-02 - 3.89582106D-01 5.30058790D-01-5.71751492D-02 - -5.08068490D-02-6.05519597D-02 9.55979955D-02 - 2.60034497D-01-8.27570095D-02-1.13081981D-01 - -2.36453539D-01 2.61445173D-01 2.18585947D-01 - -3.02628090D-01 2.13305415D-01 3.74326472D-01 - 2.55640614D-01-5.53876369D-02 1.25623443D-01 - -1.43242430D-01 1.55880378D-01-1.52004672D-01 - 3.57008075D-01-1.58808511D-01 4.78293417D-01 - Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 - 0.00000000D+00 0.00000000D+00 0.00000000D+00 - Quadrupole =-4.44916864D-01 2.21575476D-01 2.23341389D-01 - -5.96952459D-03 5.84116554D-04 3.96268115D-03 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.018549851 -0.007345234 -0.004193126 - 2 6 -0.020763351 -0.012775915 -0.002284231 - 3 1 -0.004043701 0.006960262 0.014034145 - 4 1 -0.001972702 0.006223701 -0.008775329 - 5 1 -0.000121023 -0.005795543 -0.000796188 - 6 1 0.005911059 0.020817977 -0.003011049 - 7 1 0.000580622 -0.004757139 -0.005132788 - 8 1 0.001859246 -0.003328108 0.010158566 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.020817977 RMS 0.009298860 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-2 LEDeriv= 1204 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.018660545 0.003189037 0.007566098 - 2 6 0.020651915 0.008317201 0.010192204 - 3 1 0.004332690 0.003425695 -0.015206788 - 4 1 0.001846266 -0.010379642 0.002913202 - 5 1 0.000076450 0.003992788 0.004276527 - 6 1 -0.005856016 -0.018006466 -0.010902728 - 7 1 -0.000697988 0.000456138 0.006972644 - 8 1 -0.001692773 0.009005249 -0.005811160 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.020651915 RMS 0.009298860 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.505079D+00 - 2 0.350428D-02 0.547991D+00 - 3 0.971431D-02 0.118338D-01 0.529720D+00 - 4 -0.236182D+00 0.128674D-02 -0.305611D-02 0.505456D+00 - 5 0.193898D-02 -0.760763D-01 -0.113273D-02 -0.109950D-01 0.515979D+00 - 6 -0.224578D-02 0.138439D-02 -0.764414D-01 -0.128637D-01 -0.169285D-01 - 7 -0.783327D-01 -0.134083D-01 0.687292D-01 -0.136833D-01 -0.485216D-02 - 8 -0.143619D-01 -0.601708D-01 0.344624D-01 0.861066D-03 -0.331730D-03 - 9 0.712156D-01 0.336987D-01 -0.234555D+00 -0.377374D-03 -0.434340D-03 - 10 -0.743328D-01 0.664888D-01 -0.229511D-01 -0.128089D-01 0.311122D-01 - 11 0.691781D-01 -0.237267D+00 0.645559D-01 -0.466349D-03 0.119706D-02 - 12 -0.236580D-01 0.643938D-01 -0.740725D-01 -0.880428D-03 0.179017D-03 - 13 -0.765982D-01 -0.586138D-01 -0.518830D-01 -0.133476D-01 -0.259143D-01 - 14 -0.604435D-01 -0.175976D+00 -0.109955D+00 -0.339218D-04 0.988017D-03 - 15 -0.540905D-01 -0.110679D+00 -0.146531D+00 0.560688D-03 0.811420D-03 - 16 -0.128673D-01 -0.271136D-01 -0.185643D-01 -0.746810D-01 -0.509581D-01 - 17 0.527591D-03 0.109460D-02 0.978042D-03 -0.534024D-01 -0.179551D+00 - 18 -0.811653D-03 0.733765D-04 -0.455365D-03 -0.325918D-01 -0.778590D-01 - 19 -0.139288D-01 -0.212735D-02 0.329446D-01 -0.805390D-01 -0.189723D-02 - 20 -0.536610D-03 -0.390516D-03 -0.137835D-03 -0.138002D-02 -0.503480D-01 - 21 -0.767778D-03 -0.112835D-03 0.241789D-02 0.847181D-01 0.680938D-02 - 22 -0.128370D-01 0.299833D-01 -0.149335D-01 -0.742140D-01 0.615657D-01 - 23 0.193065D-03 0.795046D-03 -0.604203D-03 0.641299D-01 -0.211857D+00 - 24 0.643709D-03 -0.592091D-03 -0.827312D-04 -0.355094D-01 0.885548D-01 - 6 7 8 9 10 - 6 0.545970D+00 - 7 0.324592D-01 0.895851D-01 - 8 -0.878563D-03 0.146633D-01 0.589277D-01 - 9 0.185332D-02 -0.801848D-01 -0.383353D-01 0.255349D+00 - 10 -0.123263D-01 0.324396D-02 -0.108394D-01 0.252902D-02 0.850948D-01 - 11 -0.636625D-03 0.689681D-03 -0.415743D-02 0.118837D-02 -0.766251D-01 - 12 -0.517057D-03 -0.997022D-02 0.256466D-01 -0.839599D-02 0.274100D-01 - 13 -0.211495D-01 0.344241D-02 0.917508D-02 0.654305D-02 0.310343D-02 - 14 0.117051D-02 0.320886D-02 0.455280D-02 0.410284D-02 -0.960569D-02 - 15 0.321116D-03 -0.992647D-02 -0.204417D-01 -0.171632D-01 0.463834D-02 - 16 -0.315714D-01 0.919442D-03 -0.337757D-04 0.497315D-03 0.164569D-02 - 17 -0.785909D-01 -0.387645D-03 -0.209467D-03 0.137884D-03 -0.217679D-03 - 18 -0.104725D+00 -0.310273D-03 0.424483D-03 0.317672D-03 -0.239599D-03 - 19 0.816947D-01 -0.683973D-02 0.474279D-03 -0.574124D-03 0.961119D-03 - 20 0.579456D-02 -0.230999D-03 0.100160D-02 0.505760D-04 -0.952584D-04 - 21 -0.265951D+00 -0.761216D-03 -0.215833D-03 0.186056D-02 0.504729D-03 - 22 -0.339973D-01 0.166481D-02 0.614418D-04 0.351315D-03 -0.690729D-02 - 23 0.886852D-01 0.317303D-03 0.387354D-03 -0.408746D-03 -0.217807D-03 - 24 -0.100511D+00 -0.353814D-04 -0.662074D-03 0.733642D-03 0.434944D-03 - 11 12 13 14 15 - 11 0.256456D+00 - 12 -0.719387D-01 0.748934D-01 - 13 0.708427D-02 0.778737D-02 0.875457D-01 - 14 -0.190111D-01 -0.178424D-01 0.673460D-01 0.187297D+00 - 15 0.751598D-02 0.678952D-02 0.586625D-01 0.121732D+00 0.154676D+00 - 16 0.227241D-03 -0.173153D-03 -0.684535D-02 0.307863D-03 0.512330D-03 - 17 0.111689D-02 0.248966D-03 0.605999D-03 0.157252D-02 0.586005D-03 - 18 0.128810D-05 0.365117D-05 -0.167212D-03 0.304029D-03 0.133261D-02 - 19 0.449098D-03 -0.214145D-03 0.172553D-02 -0.350720D-03 -0.113027D-03 - 20 -0.866902D-04 -0.496017D-03 -0.151741D-03 0.189533D-03 0.520744D-03 - 21 -0.205878D-03 0.150710D-03 0.362770D-03 0.267632D-03 0.911037D-03 - 22 -0.536933D-03 -0.301432D-03 0.974108D-03 -0.428920D-03 -0.243899D-03 - 23 0.175246D-02 -0.191362D-03 0.468459D-03 0.387550D-03 -0.453759D-04 - 24 -0.480424D-03 0.114823D-02 -0.155995D-03 0.220663D-03 -0.336134D-03 - 16 17 18 19 20 - 16 0.855056D-01 - 17 0.601243D-01 0.194831D+00 - 18 0.385612D-01 0.891954D-01 0.109494D+00 - 19 0.340161D-02 0.136760D-02 -0.104254D-01 0.918638D-01 - 20 0.986280D-02 0.885700D-03 -0.233449D-01 0.298409D-02 0.487136D-01 - 21 0.457462D-02 0.723181D-03 -0.134327D-01 -0.929761D-01 -0.701312D-02 - 22 0.292136D-02 -0.861777D-02 0.598468D-02 0.335538D-02 -0.104523D-01 - 23 0.758333D-02 -0.197408D-01 0.112054D-01 -0.899766D-03 0.347780D-04 - 24 0.616332D-02 -0.132786D-01 0.746512D-02 -0.103365D-01 0.246260D-01 - 21 22 23 24 - 21 0.286526D+00 - 22 0.434482D-02 0.850426D-01 - 23 -0.252531D-03 -0.715745D-01 0.228241D+00 - 24 -0.124823D-01 0.387953D-01 -0.983883D-01 0.104065D+00 - Cartesian forces in FCRed: - I= 1 X= -1.866054483572D-02 Y= 3.189037005974D-03 Z= 7.566098047972D-03 - I= 2 X= 2.065191527064D-02 Y= 8.317200912474D-03 Z= 1.019220441605D-02 - I= 3 X= 4.332690424581D-03 Y= 3.425694641616D-03 Z= -1.520678771002D-02 - I= 4 X= 1.846265626684D-03 Y= -1.037964165047D-02 Z= 2.913202210973D-03 - I= 5 X= 7.644959664140D-05 Y= 3.992787922460D-03 Z= 4.276526787733D-03 - I= 6 X= -5.856016073970D-03 Y= -1.800646588866D-02 Z= -1.090272789435D-02 - I= 7 X= -6.979875054414D-04 Y= 4.561381715922D-04 Z= 6.972643933876D-03 - I= 8 X= -1.692772503421D-03 Y= 9.005248885010D-03 Z= -5.811159792276D-03 - Cartesian force constants in FCRed: - 1 2 3 4 5 - 1 0.505079D+00 - 2 0.350428D-02 0.547991D+00 - 3 0.971431D-02 0.118338D-01 0.529720D+00 - 4 -0.236182D+00 0.128674D-02 -0.305611D-02 0.505456D+00 - 5 0.193898D-02 -0.760763D-01 -0.113273D-02 -0.109950D-01 0.515979D+00 - 6 -0.224578D-02 0.138439D-02 -0.764414D-01 -0.128637D-01 -0.169285D-01 - 7 -0.783327D-01 -0.134083D-01 0.687292D-01 -0.136833D-01 -0.485216D-02 - 8 -0.143619D-01 -0.601708D-01 0.344624D-01 0.861066D-03 -0.331730D-03 - 9 0.712156D-01 0.336987D-01 -0.234555D+00 -0.377374D-03 -0.434340D-03 - 10 -0.743328D-01 0.664888D-01 -0.229511D-01 -0.128089D-01 0.311122D-01 - 11 0.691781D-01 -0.237267D+00 0.645559D-01 -0.466349D-03 0.119706D-02 - 12 -0.236580D-01 0.643938D-01 -0.740725D-01 -0.880428D-03 0.179017D-03 - 13 -0.765982D-01 -0.586138D-01 -0.518830D-01 -0.133476D-01 -0.259143D-01 - 14 -0.604435D-01 -0.175976D+00 -0.109955D+00 -0.339218D-04 0.988017D-03 - 15 -0.540905D-01 -0.110679D+00 -0.146531D+00 0.560688D-03 0.811420D-03 - 16 -0.128673D-01 -0.271136D-01 -0.185643D-01 -0.746810D-01 -0.509581D-01 - 17 0.527591D-03 0.109460D-02 0.978042D-03 -0.534024D-01 -0.179551D+00 - 18 -0.811653D-03 0.733765D-04 -0.455365D-03 -0.325918D-01 -0.778590D-01 - 19 -0.139288D-01 -0.212735D-02 0.329446D-01 -0.805390D-01 -0.189723D-02 - 20 -0.536610D-03 -0.390516D-03 -0.137835D-03 -0.138002D-02 -0.503480D-01 - 21 -0.767778D-03 -0.112835D-03 0.241789D-02 0.847181D-01 0.680938D-02 - 22 -0.128370D-01 0.299833D-01 -0.149335D-01 -0.742140D-01 0.615657D-01 - 23 0.193065D-03 0.795046D-03 -0.604203D-03 0.641299D-01 -0.211857D+00 - 24 0.643709D-03 -0.592091D-03 -0.827312D-04 -0.355094D-01 0.885548D-01 - 6 7 8 9 10 - 6 0.545970D+00 - 7 0.324592D-01 0.895851D-01 - 8 -0.878563D-03 0.146633D-01 0.589277D-01 - 9 0.185332D-02 -0.801848D-01 -0.383353D-01 0.255349D+00 - 10 -0.123263D-01 0.324396D-02 -0.108394D-01 0.252902D-02 0.850948D-01 - 11 -0.636625D-03 0.689681D-03 -0.415743D-02 0.118837D-02 -0.766251D-01 - 12 -0.517057D-03 -0.997022D-02 0.256466D-01 -0.839599D-02 0.274100D-01 - 13 -0.211495D-01 0.344241D-02 0.917508D-02 0.654305D-02 0.310343D-02 - 14 0.117051D-02 0.320886D-02 0.455280D-02 0.410284D-02 -0.960569D-02 - 15 0.321116D-03 -0.992647D-02 -0.204417D-01 -0.171632D-01 0.463834D-02 - 16 -0.315714D-01 0.919442D-03 -0.337757D-04 0.497315D-03 0.164569D-02 - 17 -0.785909D-01 -0.387645D-03 -0.209467D-03 0.137884D-03 -0.217679D-03 - 18 -0.104725D+00 -0.310273D-03 0.424483D-03 0.317672D-03 -0.239599D-03 - 19 0.816947D-01 -0.683973D-02 0.474279D-03 -0.574124D-03 0.961119D-03 - 20 0.579456D-02 -0.230999D-03 0.100160D-02 0.505760D-04 -0.952584D-04 - 21 -0.265951D+00 -0.761216D-03 -0.215833D-03 0.186056D-02 0.504729D-03 - 22 -0.339973D-01 0.166481D-02 0.614418D-04 0.351315D-03 -0.690729D-02 - 23 0.886852D-01 0.317303D-03 0.387354D-03 -0.408746D-03 -0.217807D-03 - 24 -0.100511D+00 -0.353814D-04 -0.662074D-03 0.733642D-03 0.434944D-03 - 11 12 13 14 15 - 11 0.256456D+00 - 12 -0.719387D-01 0.748934D-01 - 13 0.708427D-02 0.778737D-02 0.875457D-01 - 14 -0.190111D-01 -0.178424D-01 0.673460D-01 0.187297D+00 - 15 0.751598D-02 0.678952D-02 0.586625D-01 0.121732D+00 0.154676D+00 - 16 0.227241D-03 -0.173153D-03 -0.684535D-02 0.307863D-03 0.512330D-03 - 17 0.111689D-02 0.248966D-03 0.605999D-03 0.157252D-02 0.586005D-03 - 18 0.128810D-05 0.365117D-05 -0.167212D-03 0.304029D-03 0.133261D-02 - 19 0.449098D-03 -0.214145D-03 0.172553D-02 -0.350720D-03 -0.113027D-03 - 20 -0.866902D-04 -0.496017D-03 -0.151741D-03 0.189533D-03 0.520744D-03 - 21 -0.205878D-03 0.150710D-03 0.362770D-03 0.267632D-03 0.911037D-03 - 22 -0.536933D-03 -0.301432D-03 0.974108D-03 -0.428920D-03 -0.243899D-03 - 23 0.175246D-02 -0.191362D-03 0.468459D-03 0.387550D-03 -0.453759D-04 - 24 -0.480424D-03 0.114823D-02 -0.155995D-03 0.220663D-03 -0.336134D-03 - 16 17 18 19 20 - 16 0.855056D-01 - 17 0.601243D-01 0.194831D+00 - 18 0.385612D-01 0.891954D-01 0.109494D+00 - 19 0.340161D-02 0.136760D-02 -0.104254D-01 0.918638D-01 - 20 0.986280D-02 0.885700D-03 -0.233449D-01 0.298409D-02 0.487136D-01 - 21 0.457462D-02 0.723181D-03 -0.134327D-01 -0.929761D-01 -0.701312D-02 - 22 0.292136D-02 -0.861777D-02 0.598468D-02 0.335538D-02 -0.104523D-01 - 23 0.758333D-02 -0.197408D-01 0.112054D-01 -0.899766D-03 0.347780D-04 - 24 0.616332D-02 -0.132786D-01 0.746512D-02 -0.103365D-01 0.246260D-01 - 21 22 23 24 - 21 0.286526D+00 - 22 0.434482D-02 0.850426D-01 - 23 -0.252531D-03 -0.715745D-01 0.228241D+00 - 24 -0.124823D-01 0.387953D-01 -0.983883D-01 0.104065D+00 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal forces: - 1 - 1 0.124125D-01 - 2 -0.160704D-01 - 3 -0.107409D-01 - 4 -0.547399D-02 - 5 -0.217585D-01 - 6 -0.671204D-02 - 7 -0.106288D-01 - 8 0.172387D-02 - 9 0.200782D-02 - 10 0.195806D-02 - 11 -0.193344D-02 - 12 -0.197842D-02 - 13 -0.206106D-02 - 14 0.199532D-02 - 15 0.182351D-02 - 16 0.211698D-02 - 17 -0.212796D-02 - 18 -0.198381D-02 - 19 -0.211821D-02 - 20 0.254886D-03 - 21 0.406135D-03 - 22 0.446674D-03 - 23 0.277928D-03 - 24 0.429177D-03 - 25 0.469716D-03 - 26 0.310865D-03 - 27 0.462114D-03 - 28 0.502653D-03 - Internal force constants: - 1 2 3 4 5 - 1 0.328461D+00 - 2 0.622840D-02 0.294928D+00 - 3 0.616337D-02 0.293871D-02 0.310829D+00 - 4 0.610872D-02 0.286905D-02 0.283864D-02 0.327095D+00 - 5 0.640588D-02 0.445935D-03 0.719060D-03 -0.115938D-02 0.277590D+00 - 6 0.606461D-02 -0.113688D-02 0.425285D-03 0.695394D-03 0.290237D-02 - 7 0.616571D-02 0.707674D-03 -0.113540D-02 0.423689D-03 0.301035D-02 - 8 0.162971D-01 0.152089D-02 -0.569620D-02 -0.554350D-02 -0.639329D-03 - 9 0.164643D-01 -0.571463D-02 0.138501D-02 -0.578931D-02 -0.157134D-02 - 10 0.162057D-01 -0.592730D-02 -0.577336D-02 0.142232D-02 0.417028D-02 - 11 -0.170777D-01 0.512658D-02 0.492321D-02 0.372694D-03 0.262856D-03 - 12 -0.170934D-01 0.512898D-02 0.390020D-03 0.498258D-02 -0.137546D-02 - 13 -0.172304D-01 0.387848D-03 0.527665D-02 0.502579D-02 -0.953716D-03 - 14 0.162497D-01 -0.651016D-03 -0.161391D-02 0.405276D-02 0.145256D-02 - 15 0.161195D-01 0.412172D-02 -0.631535D-03 -0.157464D-02 -0.594862D-02 - 16 0.164951D-01 -0.157135D-02 0.410765D-02 -0.613508D-03 -0.574601D-02 - 17 -0.170258D-01 -0.135009D-02 0.292597D-03 -0.909249D-03 0.516845D-02 - 18 -0.169970D-01 0.272956D-03 -0.888141D-03 -0.131694D-02 0.523353D-02 - 19 -0.172742D-01 -0.936802D-03 -0.135959D-02 0.288518D-03 0.401576D-03 - 20 0.776159D-03 0.453512D-03 -0.410064D-02 0.340668D-02 0.430926D-03 - 21 0.788176D-03 -0.135058D-03 -0.298199D-02 0.290189D-02 -0.311081D-02 - 22 0.800697D-03 -0.650007D-03 -0.359359D-02 0.399831D-02 0.419371D-02 - 23 0.848369D-03 0.413560D-02 -0.750480D-03 -0.356694D-02 -0.690706D-03 - 24 0.860386D-03 0.354703D-02 0.368171D-03 -0.407172D-02 -0.423244D-02 - 25 0.872907D-03 0.303208D-02 -0.243428D-03 -0.297531D-02 0.307208D-02 - 26 0.802697D-03 -0.308741D-02 0.298528D-02 -0.135890D-03 -0.170815D-03 - 27 0.814714D-03 -0.367598D-02 0.410393D-02 -0.640678D-03 -0.371255D-02 - 28 0.827236D-03 -0.419093D-02 0.349233D-02 0.455738D-03 0.359197D-02 - 6 7 8 9 10 - 6 0.324009D+00 - 7 0.282479D-02 0.311738D+00 - 8 0.401112D-02 -0.156284D-02 0.104526D+00 - 9 -0.611765D-03 0.406352D-02 -0.202988D-01 0.104710D+00 - 10 -0.153699D-02 -0.626003D-03 -0.204685D-01 -0.204958D-01 0.104768D+00 - 11 -0.131552D-02 -0.903874D-03 -0.402699D-01 -0.397837D-01 0.132922D-01 - 12 -0.909750D-03 0.283952D-03 -0.398655D-01 0.133052D-01 -0.404369D-01 - 13 0.279216D-03 -0.134795D-02 0.133840D-01 -0.405860D-01 -0.400378D-01 - 14 -0.547840D-02 -0.562422D-02 -0.621358D-02 -0.733246D-02 0.169592D-01 - 15 0.164004D-02 -0.584854D-02 0.169435D-01 -0.616427D-02 -0.743981D-02 - 16 -0.589311D-02 0.165533D-02 -0.744922D-02 0.169497D-01 -0.608781D-02 - 17 0.476821D-02 0.415691D-03 -0.408598D-02 0.408184D-02 -0.354736D-02 - 18 0.379545D-03 0.474196D-02 0.406311D-02 -0.348130D-02 -0.412585D-02 - 19 0.501141D-02 0.515645D-02 -0.350936D-02 -0.421697D-02 0.415066D-02 - 20 0.335848D-02 -0.406269D-02 0.226714D-02 -0.696388D-02 0.511746D-02 - 21 -0.894975D-04 0.300163D-02 0.351546D-03 -0.317094D-02 0.324222D-02 - 22 -0.356395D-02 -0.712855D-03 -0.153414D-02 -0.507998D-02 0.703888D-02 - 23 0.393889D-02 -0.355521D-02 0.701244D-02 -0.147798D-02 -0.509359D-02 - 24 0.490912D-03 0.350911D-02 0.509685D-02 0.231496D-02 -0.696882D-02 - 25 -0.298354D-02 -0.205375D-03 0.321116D-02 0.405920D-03 -0.317217D-02 - 26 0.286725D-02 -0.297374D-02 -0.314589D-02 0.325086D-02 0.308818D-03 - 27 -0.580735D-03 0.409057D-02 -0.506148D-02 0.704380D-02 -0.156642D-02 - 28 -0.405518D-02 0.376091D-03 -0.694717D-02 0.513476D-02 0.223024D-02 - 11 12 13 14 15 - 11 0.508173D-01 - 12 0.956968D-02 0.510900D-01 - 13 0.963188D-02 0.967556D-02 0.513312D-01 - 14 0.406771D-02 -0.414316D-02 -0.354894D-02 0.104753D+00 - 15 -0.411788D-02 -0.350312D-02 0.415281D-02 -0.205564D-01 0.104520D+00 - 16 -0.347981D-02 0.410400D-02 -0.420251D-02 -0.200028D-01 -0.207331D-01 - 17 0.521566D-03 0.288336D-02 0.324356D-03 -0.400390D-01 -0.401710D-01 - 18 0.314032D-03 0.536415D-03 0.288261D-02 -0.403276D-01 0.133061D-01 - 19 0.289792D-02 0.300746D-03 0.540747D-03 0.133420D-01 -0.399360D-01 - 20 -0.588415D-02 0.471289D-02 0.709319D-03 0.231039D-02 0.511051D-02 - 21 -0.652136D-02 0.614342D-02 -0.847590D-04 -0.321866D-02 0.336084D-03 - 22 -0.510402D-02 0.535395D-02 -0.724461D-03 0.703627D-02 -0.509334D-02 - 23 0.534792D-02 -0.711396D-03 -0.506214D-02 -0.147768D-02 0.701790D-02 - 24 0.471071D-02 0.719144D-03 -0.585622D-02 -0.700673D-02 0.224347D-02 - 25 0.612805D-02 -0.703342D-04 -0.649592D-02 0.324821D-02 -0.318596D-02 - 26 -0.886657D-04 -0.649358D-02 0.613794D-02 0.426924D-03 0.323380D-02 - 27 -0.725876D-03 -0.506304D-02 0.534386D-02 -0.510213D-02 -0.154062D-02 - 28 0.691466D-03 -0.585252D-02 0.470416D-02 0.515281D-02 -0.697005D-02 - 16 17 18 19 20 - 16 0.104779D+00 - 17 0.132712D-01 0.509883D-01 - 18 -0.396352D-01 0.962718D-02 0.505883D-01 - 19 -0.408091D-01 0.966892D-02 0.966065D-02 0.515173D-01 - 20 -0.696053D-02 0.465613D-02 -0.592520D-02 0.733425D-03 0.144129D-01 - 21 0.328301D-02 -0.644443D-02 -0.729771D-04 0.606476D-02 0.365192D-02 - 22 -0.150132D-02 -0.738201D-03 0.538293D-02 -0.500915D-02 0.397582D-02 - 23 -0.508996D-02 0.530850D-02 -0.514919D-02 -0.701807D-03 0.394131D-02 - 24 0.515357D-02 -0.579207D-02 0.703034D-03 0.462953D-02 -0.681963D-02 - 25 0.369246D-03 -0.858319D-04 0.615894D-02 -0.644439D-02 -0.649574D-02 - 26 -0.317940D-02 0.607241D-02 -0.655987D-02 -0.670102D-04 0.360836D-02 - 27 0.706414D-02 -0.502816D-02 -0.707644D-03 0.526433D-02 -0.715258D-02 - 28 0.227981D-02 0.678078D-03 0.474826D-02 -0.580959D-02 -0.682868D-02 - 21 22 23 24 25 - 21 0.136723D-01 - 22 0.359851D-02 0.143204D-01 - 23 -0.638668D-02 -0.677514D-02 0.142891D-01 - 24 0.363368D-02 -0.715245D-02 0.396110D-02 0.144144D-01 - 25 -0.644009D-02 0.356941D-02 0.357264D-02 0.362828D-02 0.136378D-01 - 26 -0.644754D-02 -0.639206D-02 0.356621D-02 -0.648970D-02 -0.643421D-02 - 27 0.357282D-02 -0.676937D-02 -0.676178D-02 0.396362D-02 -0.637857D-02 - 28 -0.650096D-02 0.395249D-02 -0.715024D-02 -0.682251D-02 0.363093D-02 - 26 27 28 - 26 0.136495D-01 - 27 0.359360D-02 0.143190D-01 - 28 0.364908D-02 0.397680D-02 0.144303D-01 - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.328461D+00 - 2 0.622840D-02 0.294928D+00 - 3 0.616337D-02 0.293871D-02 0.310829D+00 - 4 0.610872D-02 0.286905D-02 0.283864D-02 0.327095D+00 - 5 0.640588D-02 0.445935D-03 0.719060D-03 -0.115938D-02 0.277590D+00 - 6 0.606461D-02 -0.113688D-02 0.425285D-03 0.695394D-03 0.290237D-02 - 7 0.616571D-02 0.707674D-03 -0.113540D-02 0.423689D-03 0.301035D-02 - 8 0.162971D-01 0.152089D-02 -0.569620D-02 -0.554350D-02 -0.639329D-03 - 9 0.164643D-01 -0.571463D-02 0.138501D-02 -0.578931D-02 -0.157134D-02 - 10 0.162057D-01 -0.592730D-02 -0.577336D-02 0.142232D-02 0.417028D-02 - 11 -0.170777D-01 0.512658D-02 0.492321D-02 0.372694D-03 0.262856D-03 - 12 -0.170934D-01 0.512898D-02 0.390020D-03 0.498258D-02 -0.137546D-02 - 13 -0.172304D-01 0.387848D-03 0.527665D-02 0.502579D-02 -0.953716D-03 - 14 0.162497D-01 -0.651016D-03 -0.161391D-02 0.405276D-02 0.145256D-02 - 15 0.161195D-01 0.412172D-02 -0.631535D-03 -0.157464D-02 -0.594862D-02 - 16 0.164951D-01 -0.157135D-02 0.410765D-02 -0.613508D-03 -0.574601D-02 - 17 -0.170258D-01 -0.135009D-02 0.292597D-03 -0.909249D-03 0.516845D-02 - 18 -0.169970D-01 0.272956D-03 -0.888141D-03 -0.131694D-02 0.523353D-02 - 19 -0.172742D-01 -0.936802D-03 -0.135959D-02 0.288518D-03 0.401576D-03 - 20 0.776159D-03 0.453512D-03 -0.410064D-02 0.340668D-02 0.430926D-03 - 21 0.788176D-03 -0.135058D-03 -0.298199D-02 0.290189D-02 -0.311081D-02 - 22 0.800697D-03 -0.650007D-03 -0.359359D-02 0.399831D-02 0.419371D-02 - 23 0.848369D-03 0.413560D-02 -0.750480D-03 -0.356694D-02 -0.690706D-03 - 24 0.860386D-03 0.354703D-02 0.368171D-03 -0.407172D-02 -0.423244D-02 - 25 0.872907D-03 0.303208D-02 -0.243428D-03 -0.297531D-02 0.307208D-02 - 26 0.802697D-03 -0.308741D-02 0.298528D-02 -0.135890D-03 -0.170815D-03 - 27 0.814714D-03 -0.367598D-02 0.410393D-02 -0.640678D-03 -0.371255D-02 - 28 0.827236D-03 -0.419093D-02 0.349233D-02 0.455738D-03 0.359197D-02 - 6 7 8 9 10 - 6 0.324009D+00 - 7 0.282479D-02 0.311738D+00 - 8 0.401112D-02 -0.156284D-02 0.104526D+00 - 9 -0.611765D-03 0.406352D-02 -0.202988D-01 0.104710D+00 - 10 -0.153699D-02 -0.626003D-03 -0.204685D-01 -0.204958D-01 0.104768D+00 - 11 -0.131552D-02 -0.903874D-03 -0.402699D-01 -0.397837D-01 0.132922D-01 - 12 -0.909750D-03 0.283952D-03 -0.398655D-01 0.133052D-01 -0.404369D-01 - 13 0.279216D-03 -0.134795D-02 0.133840D-01 -0.405860D-01 -0.400378D-01 - 14 -0.547840D-02 -0.562422D-02 -0.621358D-02 -0.733246D-02 0.169592D-01 - 15 0.164004D-02 -0.584854D-02 0.169435D-01 -0.616427D-02 -0.743981D-02 - 16 -0.589311D-02 0.165533D-02 -0.744922D-02 0.169497D-01 -0.608781D-02 - 17 0.476821D-02 0.415691D-03 -0.408598D-02 0.408184D-02 -0.354736D-02 - 18 0.379545D-03 0.474196D-02 0.406311D-02 -0.348130D-02 -0.412585D-02 - 19 0.501141D-02 0.515645D-02 -0.350936D-02 -0.421697D-02 0.415066D-02 - 20 0.335848D-02 -0.406269D-02 0.226714D-02 -0.696388D-02 0.511746D-02 - 21 -0.894975D-04 0.300163D-02 0.351546D-03 -0.317094D-02 0.324222D-02 - 22 -0.356395D-02 -0.712855D-03 -0.153414D-02 -0.507998D-02 0.703888D-02 - 23 0.393889D-02 -0.355521D-02 0.701244D-02 -0.147798D-02 -0.509359D-02 - 24 0.490912D-03 0.350911D-02 0.509685D-02 0.231496D-02 -0.696882D-02 - 25 -0.298354D-02 -0.205375D-03 0.321116D-02 0.405920D-03 -0.317217D-02 - 26 0.286725D-02 -0.297374D-02 -0.314589D-02 0.325086D-02 0.308818D-03 - 27 -0.580735D-03 0.409057D-02 -0.506148D-02 0.704380D-02 -0.156642D-02 - 28 -0.405518D-02 0.376091D-03 -0.694717D-02 0.513476D-02 0.223024D-02 - 11 12 13 14 15 - 11 0.508173D-01 - 12 0.956968D-02 0.510900D-01 - 13 0.963188D-02 0.967556D-02 0.513312D-01 - 14 0.406771D-02 -0.414316D-02 -0.354894D-02 0.104753D+00 - 15 -0.411788D-02 -0.350312D-02 0.415281D-02 -0.205564D-01 0.104520D+00 - 16 -0.347981D-02 0.410400D-02 -0.420251D-02 -0.200028D-01 -0.207331D-01 - 17 0.521566D-03 0.288336D-02 0.324356D-03 -0.400390D-01 -0.401710D-01 - 18 0.314032D-03 0.536415D-03 0.288261D-02 -0.403276D-01 0.133061D-01 - 19 0.289792D-02 0.300746D-03 0.540747D-03 0.133420D-01 -0.399360D-01 - 20 -0.588415D-02 0.471289D-02 0.709319D-03 0.231039D-02 0.511051D-02 - 21 -0.652136D-02 0.614342D-02 -0.847590D-04 -0.321866D-02 0.336084D-03 - 22 -0.510402D-02 0.535395D-02 -0.724461D-03 0.703627D-02 -0.509334D-02 - 23 0.534792D-02 -0.711396D-03 -0.506214D-02 -0.147768D-02 0.701790D-02 - 24 0.471071D-02 0.719144D-03 -0.585622D-02 -0.700673D-02 0.224347D-02 - 25 0.612805D-02 -0.703342D-04 -0.649592D-02 0.324821D-02 -0.318596D-02 - 26 -0.886657D-04 -0.649358D-02 0.613794D-02 0.426924D-03 0.323380D-02 - 27 -0.725876D-03 -0.506304D-02 0.534386D-02 -0.510213D-02 -0.154062D-02 - 28 0.691466D-03 -0.585252D-02 0.470416D-02 0.515281D-02 -0.697005D-02 - 16 17 18 19 20 - 16 0.104779D+00 - 17 0.132712D-01 0.509883D-01 - 18 -0.396352D-01 0.962718D-02 0.505883D-01 - 19 -0.408091D-01 0.966892D-02 0.966065D-02 0.515173D-01 - 20 -0.696053D-02 0.465613D-02 -0.592520D-02 0.733425D-03 0.144129D-01 - 21 0.328301D-02 -0.644443D-02 -0.729771D-04 0.606476D-02 0.365192D-02 - 22 -0.150132D-02 -0.738201D-03 0.538293D-02 -0.500915D-02 0.397582D-02 - 23 -0.508996D-02 0.530850D-02 -0.514919D-02 -0.701807D-03 0.394131D-02 - 24 0.515357D-02 -0.579207D-02 0.703034D-03 0.462953D-02 -0.681963D-02 - 25 0.369246D-03 -0.858319D-04 0.615894D-02 -0.644439D-02 -0.649574D-02 - 26 -0.317940D-02 0.607241D-02 -0.655987D-02 -0.670102D-04 0.360836D-02 - 27 0.706414D-02 -0.502816D-02 -0.707644D-03 0.526433D-02 -0.715258D-02 - 28 0.227981D-02 0.678078D-03 0.474826D-02 -0.580959D-02 -0.682868D-02 - 21 22 23 24 25 - 21 0.136723D-01 - 22 0.359851D-02 0.143204D-01 - 23 -0.638668D-02 -0.677514D-02 0.142891D-01 - 24 0.363368D-02 -0.715245D-02 0.396110D-02 0.144144D-01 - 25 -0.644009D-02 0.356941D-02 0.357264D-02 0.362828D-02 0.136378D-01 - 26 -0.644754D-02 -0.639206D-02 0.356621D-02 -0.648970D-02 -0.643421D-02 - 27 0.357282D-02 -0.676937D-02 -0.676178D-02 0.396362D-02 -0.637857D-02 - 28 -0.650096D-02 0.395249D-02 -0.715024D-02 -0.682251D-02 0.363093D-02 - 26 27 28 - 26 0.136495D-01 - 27 0.359360D-02 0.143190D-01 - 28 0.364908D-02 0.397680D-02 0.144303D-01 - Final forces over variables, Energy=-7.98032992D+01: - 1.24124868D-02-1.60703942D-02-1.07409336D-02-5.47399057D-03 - -2.17584911D-02-6.71203519D-03-1.06288358D-02 1.72386526D-03 - 2.00782283D-03 1.95805680D-03-1.93344473D-03-1.97842306D-03 - -2.06106012D-03 1.99532366D-03 1.82351059D-03 2.11697997D-03 - -2.12796202D-03-1.98380799D-03-2.11820989D-03 2.54886287D-04 - 4.06134834D-04 4.46673999D-04 2.77928264D-04 4.29176812D-04 - 4.69715976D-04 3.10864988D-04 4.62113535D-04 5.02652700D-04 - Leave Link 716 at Thu May 23 00:27:29 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.021758491 RMS 0.006649558 - Search for a local minimum. - Step number 1 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .66496D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- 0.00229 0.04452 0.04466 0.04589 0.04600 - Eigenvalues --- 0.12354 0.12518 0.12539 0.12553 0.17728 - Eigenvalues --- 0.17742 0.27837 0.29522 0.31038 0.31289 - Eigenvalues --- 0.32436 0.32789 0.34938 - RFO step: Lambda=-4.27081202D-03 EMin= 2.28698286D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03200010 RMS(Int)= 0.00063231 - Iteration 2 RMS(Cart)= 0.00055181 RMS(Int)= 0.00002064 - Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002063 - ITry= 1 IFail=0 DXMaxC= 8.08D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84165 0.01241 0.00000 0.03646 0.03646 2.87811 - R2 2.10924 -0.01607 0.00000 -0.05346 -0.05346 2.05578 - R3 2.09145 -0.01074 0.00000 -0.03360 -0.03360 2.05785 - R4 2.07487 -0.00547 0.00000 -0.01609 -0.01609 2.05878 - R5 2.12940 -0.02176 0.00000 -0.07729 -0.07729 2.05212 - R6 2.07816 -0.00671 0.00000 -0.01945 -0.01945 2.05871 - R7 2.09094 -0.01063 0.00000 -0.03302 -0.03302 2.05793 - A1 1.93464 0.00172 0.00000 0.00689 0.00687 1.94150 - A2 1.93453 0.00201 0.00000 0.00674 0.00672 1.94125 - A3 1.93519 0.00196 0.00000 0.00643 0.00641 1.94160 - A4 1.88314 -0.00193 0.00000 -0.00436 -0.00440 1.87874 - A5 1.88622 -0.00198 0.00000 -0.00735 -0.00736 1.87886 - A6 1.88826 -0.00206 0.00000 -0.00934 -0.00936 1.87890 - A7 1.93246 0.00200 0.00000 0.00902 0.00898 1.94144 - A8 1.93772 0.00182 0.00000 0.00371 0.00370 1.94142 - A9 1.93427 0.00212 0.00000 0.00675 0.00672 1.94099 - A10 1.88650 -0.00213 0.00000 -0.00727 -0.00729 1.87922 - A11 1.88050 -0.00198 0.00000 -0.00159 -0.00165 1.87885 - A12 1.89049 -0.00212 0.00000 -0.01152 -0.01152 1.87897 - D1 -1.20208 0.00025 0.00000 0.04698 0.04696 -1.15512 - D2 2.98552 0.00041 0.00000 0.04771 0.04770 3.03322 - D3 0.88371 0.00045 0.00000 0.05525 0.05527 0.93898 - D4 0.88861 0.00028 0.00000 0.05046 0.05045 0.93906 - D5 -1.20697 0.00043 0.00000 0.05118 0.05118 -1.15579 - D6 2.97440 0.00047 0.00000 0.05873 0.05875 3.03316 - D7 2.98610 0.00031 0.00000 0.04742 0.04740 3.03351 - D8 0.89052 0.00046 0.00000 0.04814 0.04814 0.93866 - D9 -1.21129 0.00050 0.00000 0.05569 0.05571 -1.15558 - Item Value Threshold Converged? - Maximum Force 0.021758 0.000450 NO - RMS Force 0.006650 0.000300 NO - Maximum Displacement 0.080805 0.001800 NO - RMS Displacement 0.032078 0.001200 NO - Predicted change in Energy=-2.215396D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 00:27:31 2019, MaxMem= 671088640 cpu: 24.1 elap: 1.4 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.760599 0.012387 -0.006352 - 2 6 0 0.762144 0.000589 0.020767 - 3 1 0 -1.173725 -0.149597 0.986900 - 4 1 0 -1.141045 0.965477 -0.370666 - 5 1 0 -1.149918 -0.769434 -0.657589 - 6 1 0 1.152106 0.844637 0.581807 - 7 1 0 1.175141 0.053476 -0.985946 - 8 1 0 1.140892 -0.908357 0.485852 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.523030 0.000000 - 3 H 1.087870 2.168768 0.000000 - 4 H 1.088965 2.169413 1.757113 0.000000 - 5 H 1.089460 2.170042 1.757586 1.758499 0.000000 - 6 H 2.167260 1.085934 2.561658 2.486031 3.072563 - 7 H 2.169881 1.089420 3.074172 2.564182 2.488151 - 8 H 2.169263 1.089008 2.486809 3.074429 2.564092 - 6 7 8 - 6 H 0.000000 - 7 H 1.756223 0.000000 - 8 H 1.755654 1.758546 0.000000 - Stoichiometry C2H6 - Framework group C1[X(C2H6)] - Deg. of freedom 18 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.92D+00 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.761448 0.000125 0.000006 - 2 6 0 0.761582 -0.000036 -0.000438 - 3 1 0 -1.155584 0.916792 -0.433400 - 4 1 0 -1.155948 -0.834381 -0.577760 - 5 1 0 -1.155947 -0.082992 1.012125 - 6 1 0 1.154626 -0.026491 -1.012401 - 7 1 0 1.156229 -0.865694 0.530341 - 8 1 0 1.155817 0.892233 0.483683 - --------------------------------------------------------------------- - Rotational constants (GHZ): 81.1941442 20.1309896 20.1280902 - Leave Link 202 at Thu May 23 00:27:31 2019, MaxMem= 671088640 cpu: 0.0 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 100 were deleted. - There are 160 symmetry adapted cartesian basis functions of A symmetry. - There are 144 symmetry adapted basis functions of A symmetry. - 144 basis functions, 206 primitive gaussians, 160 cartesian basis functions - 9 alpha electrons 9 beta electrons - nuclear repulsion energy 42.3742159793 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 00:27:31 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 144 RedAO= T EigKep= 1.26D-03 NBF= 144 - NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 160 160 160 160 160 MxSgAt= 8 MxSgA2= 8. - Leave Link 302 at Thu May 23 00:27:33 2019, MaxMem= 671088640 cpu: 32.4 elap: 2.0 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 00:27:33 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-37949.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.733983 0.679167 -0.000541 -0.000032 Ang= 85.56 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -79.8415551772402 - Leave Link 401 at Thu May 23 00:27:33 2019, MaxMem= 671088640 cpu: 8.7 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=74267108. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 616530640 LenY= 616504599 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -79.8045466175016 - DIIS: error= 2.43D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.8045466175016 IErMin= 1 ErrMin= 2.43D-03 - ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-04 BMatP= 9.27D-04 - IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.024 Goal= None Shift= 0.000 - GapD= 1.024 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.57D-04 MaxDP=2.80D-03 OVMax= 1.00D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -79.8053465082104 Delta-E= -0.000799890709 Rises=F Damp=F - DIIS: error= 1.01D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.8053465082104 IErMin= 2 ErrMin= 1.01D-03 - ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-05 BMatP= 9.27D-04 - IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 - Coeff-Com: 0.868D-01 0.913D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.860D-01 0.914D+00 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=4.49D-05 MaxDP=1.03D-03 DE=-8.00D-04 OVMax= 2.71D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -79.8053864590001 Delta-E= -0.000039950790 Rises=F Damp=F - DIIS: error= 5.83D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.8053864590001 IErMin= 3 ErrMin= 5.83D-04 - ErrMax= 5.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 5.99D-05 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.83D-03 - Coeff-Com: -0.103D-01 0.344D+00 0.667D+00 - Coeff-En: 0.000D+00 0.867D-01 0.913D+00 - Coeff: -0.103D-01 0.342D+00 0.668D+00 - Gap= 0.479 Goal= None Shift= 0.000 - RMSDP=1.93D-05 MaxDP=4.81D-04 DE=-4.00D-05 OVMax= 1.33D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -79.8054054357594 Delta-E= -0.000018976759 Rises=F Damp=F - DIIS: error= 1.55D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.8054054357594 IErMin= 4 ErrMin= 1.55D-04 - ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-07 BMatP= 1.96D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 - Coeff-Com: -0.810D-02 0.164D-01 0.176D+00 0.816D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.809D-02 0.164D-01 0.175D+00 0.816D+00 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=4.39D-06 MaxDP=7.96D-05 DE=-1.90D-05 OVMax= 2.93D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -79.8054187949250 Delta-E= -0.000013359166 Rises=F Damp=F - DIIS: error= 2.47D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.8054187949250 IErMin= 1 ErrMin= 2.47D-05 - ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-08 BMatP= 6.48D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=4.39D-06 MaxDP=7.96D-05 DE=-1.34D-05 OVMax= 7.65D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -79.8054188458734 Delta-E= -0.000000050948 Rises=F Damp=F - DIIS: error= 7.29D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.8054188458734 IErMin= 2 ErrMin= 7.29D-06 - ErrMax= 7.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-09 BMatP= 6.48D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.790D-01 0.921D+00 - Coeff: 0.790D-01 0.921D+00 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=4.24D-07 MaxDP=8.84D-06 DE=-5.09D-08 OVMax= 2.32D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -79.8054188490760 Delta-E= -0.000000003203 Rises=F Damp=F - DIIS: error= 5.53D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.8054188490760 IErMin= 3 ErrMin= 5.53D-06 - ErrMax= 5.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 3.62D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.206D-01 0.319D+00 0.701D+00 - Coeff: -0.206D-01 0.319D+00 0.701D+00 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=1.52D-07 MaxDP=3.11D-06 DE=-3.20D-09 OVMax= 9.31D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -79.8054188500745 Delta-E= -0.000000000998 Rises=F Damp=F - DIIS: error= 1.05D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.8054188500745 IErMin= 4 ErrMin= 1.05D-06 - ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-11 BMatP= 1.03D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.127D-01 0.467D-01 0.228D+00 0.738D+00 - Coeff: -0.127D-01 0.467D-01 0.228D+00 0.738D+00 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=4.18D-08 MaxDP=7.51D-07 DE=-9.98D-10 OVMax= 2.70D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -79.8054188501415 Delta-E= -0.000000000067 Rises=F Damp=F - DIIS: error= 1.32D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -79.8054188501415 IErMin= 5 ErrMin= 1.32D-07 - ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 6.17D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.513D-03-0.197D-01-0.370D-01 0.645D-01 0.992D+00 - Coeff: 0.513D-03-0.197D-01-0.370D-01 0.645D-01 0.992D+00 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=1.43D-08 MaxDP=2.12D-07 DE=-6.71D-11 OVMax= 8.02D-07 - - Cycle 10 Pass 1 IDiag 1: - E= -79.8054188501428 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 2.57D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -79.8054188501428 IErMin= 6 ErrMin= 2.57D-08 - ErrMax= 2.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-14 BMatP= 1.63D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.407D-03-0.527D-02-0.138D-01-0.598D-02 0.207D+00 0.818D+00 - Coeff: 0.407D-03-0.527D-02-0.138D-01-0.598D-02 0.207D+00 0.818D+00 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=1.64D-09 MaxDP=2.31D-08 DE=-1.25D-12 OVMax= 9.45D-08 - - SCF Done: E(RM062X) = -79.8054188501 A.U. after 10 cycles - NFock= 10 Conv=0.16D-08 -V/T= 2.0065 - KE= 7.929267820111D+01 PE=-2.688176745206D+02 EE= 6.734536149006D+01 - Leave Link 502 at Thu May 23 00:27:39 2019, MaxMem= 671088640 cpu: 100.1 elap: 5.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 1.64D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 15. - PRISM was handed 670911911 working-precision words and 1596 shell-pairs - IPart= 0 NShTot= 1596 NBatch= 44 AvBLen= 36.3 - PrSmSu: NxtVal= 16. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 160 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - IPart= 0 NShTot= 104 NBatch= 45 AvBLen= 2.3 - IPart= 18 NShTot= 66 NBatch= 20 AvBLen= 3.3 - IPart= 15 NShTot= 72 NBatch= 20 AvBLen= 3.6 - IPart= 16 NShTot= 68 NBatch= 20 AvBLen= 3.4 - IPart= 14 NShTot= 73 NBatch= 20 AvBLen= 3.7 - IPart= 13 NShTot= 73 NBatch= 20 AvBLen= 3.7 - IPart= 5 NShTot= 87 NBatch= 28 AvBLen= 3.1 - IPart= 3 NShTot= 90 NBatch= 31 AvBLen= 2.9 - IPart= 12 NShTot= 73 NBatch= 20 AvBLen= 3.7 - IPart= 4 NShTot= 87 NBatch= 28 AvBLen= 3.1 - IPart= 2 NShTot= 92 NBatch= 33 AvBLen= 2.8 - IPart= 19 NShTot= 66 NBatch= 20 AvBLen= 3.3 - IPart= 10 NShTot= 79 NBatch= 21 AvBLen= 3.8 - IPart= 9 NShTot= 79 NBatch= 21 AvBLen= 3.8 - IPart= 17 NShTot= 68 NBatch= 20 AvBLen= 3.4 - IPart= 7 NShTot= 80 NBatch= 21 AvBLen= 3.8 - IPart= 6 NShTot= 80 NBatch= 21 AvBLen= 3.8 - IPart= 8 NShTot= 79 NBatch= 21 AvBLen= 3.8 - IPart= 11 NShTot= 79 NBatch= 21 AvBLen= 3.8 - IPart= 1 NShTot= 101 NBatch= 42 AvBLen= 2.4 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 160 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 6. - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - IPart= 5 NShTot= 704 NBatch= 88 AvBLen= 8.0 - IPart= 4 NShTot= 704 NBatch= 88 AvBLen= 8.0 - IPart= 0 NShTot= 824 NBatch= 103 AvBLen= 8.0 - IPart= 14 NShTot= 560 NBatch= 70 AvBLen= 8.0 - IPart= 16 NShTot= 536 NBatch= 67 AvBLen= 8.0 - IPart= 15 NShTot= 552 NBatch= 69 AvBLen= 8.0 - IPart= 18 NShTot= 528 NBatch= 66 AvBLen= 8.0 - IPart= 13 NShTot= 568 NBatch= 71 AvBLen= 8.0 - IPart= 6 NShTot= 648 NBatch= 81 AvBLen= 8.0 - IPart= 11 NShTot= 640 NBatch= 80 AvBLen= 8.0 - IPart= 8 NShTot= 648 NBatch= 81 AvBLen= 8.0 - IPart= 9 NShTot= 648 NBatch= 81 AvBLen= 8.0 - IPart= 3 NShTot= 736 NBatch= 92 AvBLen= 8.0 - IPart= 12 NShTot= 568 NBatch= 71 AvBLen= 8.0 - IPart= 19 NShTot= 520 NBatch= 65 AvBLen= 8.0 - IPart= 2 NShTot= 752 NBatch= 94 AvBLen= 8.0 - IPart= 17 NShTot= 536 NBatch= 67 AvBLen= 8.0 - IPart= 10 NShTot= 640 NBatch= 80 AvBLen= 8.0 - IPart= 1 NShTot= 808 NBatch= 101 AvBLen= 8.0 - IPart= 7 NShTot= 648 NBatch= 81 AvBLen= 8.0 - PrSmSu: NxtVal= 121. - Force l701 out - I= 0 X= 3.116402729448D-04 Y= 3.678043410806D-04 Z= -1.043713729261D-03 - I= 1 X= -2.596489471451D+00 Y= 1.063520340704D-03 Z= 1.180447602038D-03 - I= 2 X= 2.596992397970D+00 Y= -2.339832023478D-03 Z= -1.514836323469D-03 - I= 3 X= -1.152884891241D+00 Y= 1.930017438124D+00 Z= -9.024610327082D-01 - I= 4 X= -1.151970650008D+00 Y= -1.746723587350D+00 Z= -1.222163017028D+00 - I= 5 X= -1.151529128820D+00 Y= -1.833019154398D-01 Z= 2.124958985787D+00 - I= 6 X= 1.152672834998D+00 Y= -6.440946937490D-02 Z= -2.127971028337D+00 - I= 7 X= 1.151937782516D+00 Y= -1.813936159838D+00 Z= 1.121486168639D+00 - I= 8 X= 1.151271126036D+00 Y= 1.879630005562D+00 Z= 1.006484312368D+00 - Leave Link 701 at Thu May 23 00:27:39 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 00:27:40 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670949327 working-precision words and 1596 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 1274406 NTPThr= 100 NPartT= 20 Incr= 637 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - IPart= 0 NShTot= 110589 NShNF= 110589 NShFF= 0 MinMC= 7 - NShCPU= 110589 NBCPU= 2533 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 111940 NShNF= 111940 NShFF= 0 MinMC= 7 - NShCPU= 111940 NBCPU= 2223 AvBCPU= 50.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 118033 NShNF= 118033 NShFF= 0 MinMC= 7 - NShCPU= 118033 NBCPU= 2421 AvBCPU= 48.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 115118 NShNF= 115118 NShFF= 0 MinMC= 7 - NShCPU= 115118 NBCPU= 2306 AvBCPU= 49.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 49405 NShNF= 49405 NShFF= 0 MinMC= 7 - NShCPU= 49405 NBCPU= 1158 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 48708 NShNF= 48708 NShFF= 0 MinMC= 7 - NShCPU= 48708 NBCPU= 1254 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 51288 NShNF= 51288 NShFF= 0 MinMC= 7 - NShCPU= 51288 NBCPU= 1074 AvBCPU= 47.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 48090 NShNF= 48090 NShFF= 0 MinMC= 7 - NShCPU= 48090 NBCPU= 1074 AvBCPU= 44.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 46171 NShNF= 46171 NShFF= 0 MinMC= 7 - NShCPU= 46171 NBCPU= 1142 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 47328 NShNF= 47328 NShFF= 0 MinMC= 7 - NShCPU= 47328 NBCPU= 1098 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 55938 NShNF= 55938 NShFF= 0 MinMC= 7 - NShCPU= 55938 NBCPU= 1242 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 48504 NShNF= 48504 NShFF= 0 MinMC= 7 - NShCPU= 48504 NBCPU= 1120 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 49229 NShNF= 49229 NShFF= 0 MinMC= 7 - NShCPU= 49229 NBCPU= 1255 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 48063 NShNF= 48063 NShFF= 0 MinMC= 7 - NShCPU= 48063 NBCPU= 1095 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 49974 NShNF= 49974 NShFF= 0 MinMC= 7 - NShCPU= 49974 NBCPU= 1234 AvBCPU= 40.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 54049 NShNF= 54049 NShFF= 0 MinMC= 7 - NShCPU= 54049 NBCPU= 1093 AvBCPU= 49.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 46730 NShNF= 46730 NShFF= 0 MinMC= 7 - NShCPU= 46730 NBCPU= 1125 AvBCPU= 41.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 56945 NShNF= 56945 NShFF= 0 MinMC= 7 - NShCPU= 56945 NBCPU= 1264 AvBCPU= 45.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 50647 NShNF= 50647 NShFF= 0 MinMC= 7 - NShCPU= 50647 NBCPU= 1147 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 55033 NShNF= 55033 NShFF= 0 MinMC= 7 - NShCPU= 55033 NBCPU= 1186 AvBCPU= 46.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 1383565 LenVP= 33514982 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.97 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 12880 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 6 13959 of 15908 points in 14 batches and 75 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 14 12298 of 13366 points in 11 batches and 54 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 9 6649 of 7108 points in 7 batches and 33 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 18 6965 of 7712 points in 8 batches and 51 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 13 6492 of 7094 points in 7 batches and 42 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 16 9574 of 10002 points in 8 batches and 58 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 15 6806 of 7466 points in 7 batches and 43 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 7 7617 of 8716 points in 10 batches and 77 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 1 7564 of 8948 points in 11 batches and 69 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 5 7509 of 8140 points in 7 batches and 43 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 2 6979 of 7712 points in 8 batches and 62 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 12 7189 of 7760 points in 7 batches and 37 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 17 7098 of 7572 points in 6 batches and 35 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 11 6725 of 7108 points in 7 batches and 42 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 0 13035 of 13492 points in 8 batches and 69 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 10 7049 of 7712 points in 8 batches and 49 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 3 7304 of 7874 points in 7 batches and 36 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 4 7158 of 7558 points in 5 batches and 24 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 19 7254 of 7768 points in 7 batches and 48 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 8 7903 of 8344 points in 7 batches and 48 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - Force at end of L703 - I= 0 X= 3.116402729448D-04 Y= 3.678043410806D-04 Z= -1.043713729261D-03 - I= 1 X= 2.112959737843D-06 Y= 6.257293531090D-04 Z= -5.614777276819D-04 - I= 2 X= 4.921435637750D-04 Y= 1.088883941773D-04 Z= -1.926662300890D-03 - I= 3 X= 4.401298129271D-04 Y= -7.708855198292D-04 Z= 7.604626198368D-04 - I= 4 X= 2.078434734440D-04 Y= 5.240793122974D-04 Z= -1.178422387078D-04 - I= 5 X= 6.795101926116D-05 Y= -3.498013017093D-04 Z= -7.845451899913D-05 - I= 6 X= -9.098195994792D-04 Y= -2.909589227626D-04 Z= 2.211594962418D-03 - I= 7 X= -8.855203989389D-05 Y= 2.442899869459D-04 Z= 2.484242762173D-04 - I= 8 X= -2.118091897572D-04 Y= -9.134130224075D-05 Z= -5.360450721843D-04 - Leave Link 703 at Thu May 23 00:27:42 2019, MaxMem= 671088640 cpu: 41.4 elap: 2.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 297 IFX = 325 IFXYZ = 349 - IFFX = 373 IFFFX = 373 IFLen = 28 - IFFLen= 0 IFFFLn= 0 IEDerv= 373 - LEDerv= 1205 IFroze= 1884 ICStrt= 43741 - Dipole = 3.11640273D-04 3.67804341D-04-1.04371373D-03 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000002113 0.000625729 -0.000561478 - 2 6 0.000492144 0.000108888 -0.001926662 - 3 1 0.000440130 -0.000770886 0.000760463 - 4 1 0.000207843 0.000524079 -0.000117842 - 5 1 0.000067951 -0.000349801 -0.000078455 - 6 1 -0.000909820 -0.000290959 0.002211595 - 7 1 -0.000088552 0.000244290 0.000248424 - 8 1 -0.000211809 -0.000091341 -0.000536045 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002211595 RMS 0.000729652 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1204 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000011823 -0.000105677 -0.000833961 - 2 6 -0.000483276 -0.001518420 -0.001194544 - 3 1 -0.000457453 0.000190276 0.001058685 - 4 1 -0.000197356 0.000202953 -0.000501603 - 5 1 -0.000074367 -0.000262994 0.000241738 - 6 1 0.000896396 0.001645773 0.001513766 - 7 1 0.000092352 0.000342565 -0.000057913 - 8 1 0.000211880 -0.000494475 -0.000226168 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001645773 RMS 0.000729652 - Final forces over variables, Energy=-7.98054189D+01: - 1.24124868D-02-1.60703942D-02-1.07409336D-02-5.47399057D-03 - -2.17584911D-02-6.71203519D-03-1.06288358D-02 1.72386526D-03 - 2.00782283D-03 1.95805680D-03-1.93344473D-03-1.97842306D-03 - -2.06106012D-03 1.99532366D-03 1.82351059D-03 2.11697997D-03 - -2.12796202D-03-1.98380799D-03-2.11820989D-03 2.54886287D-04 - 4.06134834D-04 4.46673999D-04 2.77928264D-04 4.29176812D-04 - 4.69715976D-04 3.10864988D-04 4.62113535D-04 5.02652700D-04 - Leave Link 716 at Thu May 23 00:27:42 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002383149 RMS 0.000545071 - Search for a local minimum. - Step number 2 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .54507D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -2.12D-03 DEPred=-2.22D-03 R= 9.57D-01 - TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 5.0454D-01 5.8063D-01 - Trust test= 9.57D-01 RLast= 1.94D-01 DXMaxT set to 5.05D-01 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00228 0.04454 0.04466 0.04589 0.04600 - Eigenvalues --- 0.12349 0.12517 0.12539 0.12553 0.17729 - Eigenvalues --- 0.17743 0.28754 0.30172 0.31286 0.31783 - Eigenvalues --- 0.32216 0.32756 0.35042 - RFO step: Lambda=-2.38135130D-04 EMin= 2.27648556D-03 - Quartic linear search produced a step of -0.02822. - Iteration 1 RMS(Cart)= 0.04351107 RMS(Int)= 0.00103612 - Iteration 2 RMS(Cart)= 0.00106798 RMS(Int)= 0.00000068 - Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000056 - ITry= 1 IFail=0 DXMaxC= 9.28D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.87811 0.00072 -0.00103 0.00121 0.00018 2.87829 - R2 2.05578 0.00111 0.00151 0.00177 0.00328 2.05906 - R3 2.05785 0.00041 0.00095 0.00016 0.00111 2.05895 - R4 2.05878 0.00007 0.00045 -0.00023 0.00023 2.05901 - R5 2.05212 0.00238 0.00218 0.00562 0.00780 2.05991 - R6 2.05871 0.00011 0.00055 -0.00031 0.00024 2.05895 - R7 2.05793 0.00039 0.00093 0.00002 0.00095 2.05888 - A1 1.94150 0.00004 -0.00019 -0.00025 -0.00045 1.94106 - A2 1.94125 0.00007 -0.00019 -0.00007 -0.00026 1.94099 - A3 1.94160 0.00004 -0.00018 -0.00030 -0.00048 1.94112 - A4 1.87874 -0.00004 0.00012 0.00049 0.00061 1.87936 - A5 1.87886 -0.00004 0.00021 0.00011 0.00032 1.87917 - A6 1.87890 -0.00007 0.00026 0.00007 0.00033 1.87923 - A7 1.94144 0.00005 -0.00025 -0.00021 -0.00047 1.94097 - A8 1.94142 0.00004 -0.00010 -0.00009 -0.00019 1.94123 - A9 1.94099 0.00008 -0.00019 0.00027 0.00008 1.94107 - A10 1.87922 -0.00005 0.00021 -0.00019 0.00002 1.87924 - A11 1.87885 -0.00004 0.00005 0.00030 0.00034 1.87919 - A12 1.87897 -0.00009 0.00033 -0.00007 0.00025 1.87923 - D1 -1.15512 0.00022 -0.00133 0.09895 0.09762 -1.05750 - D2 3.03322 0.00022 -0.00135 0.09938 0.09804 3.13126 - D3 0.93898 0.00025 -0.00156 0.09935 0.09779 1.03677 - D4 0.93906 0.00023 -0.00142 0.09935 0.09792 1.03698 - D5 -1.15579 0.00024 -0.00144 0.09978 0.09834 -1.05745 - D6 3.03316 0.00027 -0.00166 0.09976 0.09810 3.13125 - D7 3.03351 0.00022 -0.00134 0.09918 0.09784 3.13135 - D8 0.93866 0.00022 -0.00136 0.09962 0.09826 1.03692 - D9 -1.15558 0.00026 -0.00157 0.09959 0.09802 -1.05756 - Item Value Threshold Converged? - Maximum Force 0.002383 0.000450 NO - RMS Force 0.000545 0.000300 NO - Maximum Displacement 0.092784 0.001800 NO - RMS Displacement 0.043533 0.001200 NO - Predicted change in Energy=-1.214559D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 00:27:42 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.760823 0.012228 -0.006737 - 2 6 0 0.762013 -0.000035 0.020311 - 3 1 0 -1.173887 -0.100831 0.995181 - 4 1 0 -1.140264 0.947336 -0.417491 - 5 1 0 -1.150908 -0.800347 -0.618896 - 6 1 0 1.152317 0.819104 0.624384 - 7 1 0 1.175164 0.102575 -0.982631 - 8 1 0 1.141385 -0.930853 0.440652 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.523126 0.000000 - 3 H 1.089607 2.169848 0.000000 - 4 H 1.089551 2.169756 1.759383 0.000000 - 5 H 1.089579 2.169874 1.759288 1.759282 0.000000 - 6 H 2.170131 1.090060 2.528832 2.521482 3.077858 - 7 H 2.169926 1.089548 3.077523 2.528677 2.521543 - 8 H 2.169782 1.089510 2.521294 3.077324 2.528692 - 6 7 8 - 6 H 0.000000 - 7 H 1.759669 0.000000 - 8 H 1.759610 1.759218 0.000000 - Stoichiometry C2H6 - Framework group C1[X(C2H6)] - Deg. of freedom 18 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 1.89D+00 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.761576 0.000022 -0.000020 - 2 6 0 0.761549 -0.000091 0.000009 - 3 1 0 -1.155832 0.570269 0.840590 - 4 1 0 -1.155717 0.442852 -0.914173 - 5 1 0 -1.155993 -1.012997 0.073540 - 6 1 0 1.155988 1.012627 -0.083964 - 7 1 0 1.155958 -0.578925 -0.834561 - 8 1 0 1.155758 -0.433415 0.918629 - --------------------------------------------------------------------- - Rotational constants (GHZ): 80.9969858 20.1203309 20.1197092 - Leave Link 202 at Thu May 23 00:27:42 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 100 were deleted. - There are 160 symmetry adapted cartesian basis functions of A symmetry. - There are 144 symmetry adapted basis functions of A symmetry. - 144 basis functions, 206 primitive gaussians, 160 cartesian basis functions - 9 alpha electrons 9 beta electrons - nuclear repulsion energy 42.3478798516 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 00:27:42 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 144 RedAO= T EigKep= 1.27D-03 NBF= 144 - NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 160 160 160 160 160 MxSgAt= 8 MxSgA2= 8. - Leave Link 302 at Thu May 23 00:27:42 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 00:27:43 2019, MaxMem= 671088640 cpu: 7.2 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-37949.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.743388 -0.668860 0.000075 0.000050 Ang= -83.96 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -79.8410984405766 - Leave Link 401 at Thu May 23 00:27:43 2019, MaxMem= 671088640 cpu: 8.1 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=74267108. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 616530640 LenY= 616504599 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -79.8046653739062 - DIIS: error= 3.04D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.8046653739062 IErMin= 1 ErrMin= 3.04D-03 - ErrMax= 3.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-04 BMatP= 7.35D-04 - IDIUse=3 WtCom= 9.70D-01 WtEn= 3.04D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.018 Goal= None Shift= 0.000 - GapD= 1.018 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.24D-04 MaxDP=2.53D-03 OVMax= 1.03D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -79.8055022506576 Delta-E= -0.000836876751 Rises=F Damp=F - DIIS: error= 4.95D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.8055022506576 IErMin= 2 ErrMin= 4.95D-04 - ErrMax= 4.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 7.35D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.95D-03 - Coeff-Com: -0.116D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.116D+00 0.112D+01 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=3.56D-05 MaxDP=7.32D-04 DE=-8.37D-04 OVMax= 2.88D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -79.8055378672186 Delta-E= -0.000035616561 Rises=F Damp=F - DIIS: error= 8.97D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.8055378672186 IErMin= 3 ErrMin= 8.97D-05 - ErrMax= 8.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-07 BMatP= 1.46D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.358D-02-0.595D-01 0.106D+01 - Coeff: -0.358D-02-0.595D-01 0.106D+01 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=8.03D-06 MaxDP=1.18D-04 DE=-3.56D-05 OVMax= 5.45D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -79.8055444390916 Delta-E= -0.000006571873 Rises=F Damp=F - DIIS: error= 7.55D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.8055444390916 IErMin= 1 ErrMin= 7.55D-05 - ErrMax= 7.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-07 BMatP= 2.83D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=8.03D-06 MaxDP=1.18D-04 DE=-6.57D-06 OVMax= 2.37D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -79.8055445191581 Delta-E= -0.000000080066 Rises=F Damp=F - DIIS: error= 6.24D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.8055445191581 IErMin= 2 ErrMin= 6.24D-05 - ErrMax= 6.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 2.83D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.455D+00 0.545D+00 - Coeff: 0.455D+00 0.545D+00 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=1.65D-06 MaxDP=5.17D-05 DE=-8.01D-08 OVMax= 1.10D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -79.8055447113924 Delta-E= -0.000000192234 Rises=F Damp=F - DIIS: error= 4.09D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.8055447113924 IErMin= 3 ErrMin= 4.09D-06 - ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-10 BMatP= 2.02D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.274D-01 0.212D-01 0.101D+01 - Coeff: -0.274D-01 0.212D-01 0.101D+01 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=2.27D-07 MaxDP=3.87D-06 DE=-1.92D-07 OVMax= 1.25D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -79.8055447124469 Delta-E= -0.000000001054 Rises=F Damp=F - DIIS: error= 8.34D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.8055447124469 IErMin= 4 ErrMin= 8.34D-07 - ErrMax= 8.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-11 BMatP= 7.64D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.110D-01-0.493D-02 0.148D+00 0.868D+00 - Coeff: -0.110D-01-0.493D-02 0.148D+00 0.868D+00 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=4.61D-08 MaxDP=7.49D-07 DE=-1.05D-09 OVMax= 2.83D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -79.8055447124885 Delta-E= -0.000000000042 Rises=F Damp=F - DIIS: error= 2.31D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -79.8055447124885 IErMin= 5 ErrMin= 2.31D-07 - ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-12 BMatP= 2.79D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.496D-03-0.270D-02-0.643D-01 0.161D+00 0.905D+00 - Coeff: 0.496D-03-0.270D-02-0.643D-01 0.161D+00 0.905D+00 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=1.60D-08 MaxDP=2.88D-07 DE=-4.16D-11 OVMax= 9.08D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -79.8055447124915 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 5.95D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -79.8055447124915 IErMin= 6 ErrMin= 5.95D-08 - ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-13 BMatP= 2.92D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.558D-03-0.966D-03-0.317D-01 0.381D-01 0.375D+00 0.619D+00 - Coeff: 0.558D-03-0.966D-03-0.317D-01 0.381D-01 0.375D+00 0.619D+00 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=2.46D-09 MaxDP=6.69D-08 DE=-2.98D-12 OVMax= 1.77D-07 - - SCF Done: E(RM062X) = -79.8055447125 A.U. after 9 cycles - NFock= 9 Conv=0.25D-08 -V/T= 2.0066 - KE= 7.928240969175D+01 PE=-2.687572404469D+02 EE= 6.732140619103D+01 - Leave Link 502 at Thu May 23 00:27:48 2019, MaxMem= 671088640 cpu: 91.1 elap: 5.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 2.46D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 15. - PRISM was handed 670911911 working-precision words and 1596 shell-pairs - IPart= 0 NShTot= 1596 NBatch= 44 AvBLen= 36.3 - PrSmSu: NxtVal= 16. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 160 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - PRISM was handed 33511136 working-precision words and 1596 shell-pairs - IPart= 0 NShTot= 104 NBatch= 45 AvBLen= 2.3 - IPart= 17 NShTot= 68 NBatch= 20 AvBLen= 3.4 - IPart= 16 NShTot= 68 NBatch= 20 AvBLen= 3.4 - IPart= 9 NShTot= 79 NBatch= 21 AvBLen= 3.8 - IPart= 4 NShTot= 87 NBatch= 28 AvBLen= 3.1 - IPart= 19 NShTot= 66 NBatch= 20 AvBLen= 3.3 - IPart= 3 NShTot= 90 NBatch= 31 AvBLen= 2.9 - IPart= 10 NShTot= 79 NBatch= 21 AvBLen= 3.8 - IPart= 14 NShTot= 73 NBatch= 20 AvBLen= 3.7 - IPart= 18 NShTot= 66 NBatch= 20 AvBLen= 3.3 - IPart= 1 NShTot= 101 NBatch= 42 AvBLen= 2.4 - IPart= 8 NShTot= 79 NBatch= 21 AvBLen= 3.8 - IPart= 12 NShTot= 73 NBatch= 20 AvBLen= 3.7 - IPart= 5 NShTot= 87 NBatch= 28 AvBLen= 3.1 - IPart= 15 NShTot= 72 NBatch= 20 AvBLen= 3.6 - IPart= 13 NShTot= 73 NBatch= 20 AvBLen= 3.7 - IPart= 7 NShTot= 80 NBatch= 21 AvBLen= 3.8 - IPart= 2 NShTot= 92 NBatch= 33 AvBLen= 2.8 - IPart= 6 NShTot= 80 NBatch= 21 AvBLen= 3.8 - IPart= 11 NShTot= 79 NBatch= 21 AvBLen= 3.8 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 160 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 6. - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - PRISM was handed 33513838 working-precision words and 1596 shell-pairs - IPart= 16 NShTot= 536 NBatch= 67 AvBLen= 8.0 - IPart= 17 NShTot= 536 NBatch= 67 AvBLen= 8.0 - IPart= 0 NShTot= 824 NBatch= 103 AvBLen= 8.0 - IPart= 18 NShTot= 528 NBatch= 66 AvBLen= 8.0 - IPart= 19 NShTot= 520 NBatch= 65 AvBLen= 8.0 - IPart= 8 NShTot= 648 NBatch= 81 AvBLen= 8.0 - IPart= 3 NShTot= 736 NBatch= 92 AvBLen= 8.0 - IPart= 9 NShTot= 648 NBatch= 81 AvBLen= 8.0 - IPart= 14 NShTot= 560 NBatch= 70 AvBLen= 8.0 - IPart= 10 NShTot= 640 NBatch= 80 AvBLen= 8.0 - IPart= 1 NShTot= 808 NBatch= 101 AvBLen= 8.0 - IPart= 12 NShTot= 568 NBatch= 71 AvBLen= 8.0 - IPart= 15 NShTot= 552 NBatch= 69 AvBLen= 8.0 - IPart= 7 NShTot= 648 NBatch= 81 AvBLen= 8.0 - IPart= 2 NShTot= 752 NBatch= 94 AvBLen= 8.0 - IPart= 13 NShTot= 568 NBatch= 71 AvBLen= 8.0 - IPart= 5 NShTot= 704 NBatch= 88 AvBLen= 8.0 - IPart= 4 NShTot= 704 NBatch= 88 AvBLen= 8.0 - IPart= 11 NShTot= 640 NBatch= 80 AvBLen= 8.0 - IPart= 6 NShTot= 648 NBatch= 81 AvBLen= 8.0 - PrSmSu: NxtVal= 121. - Force l701 out - I= 0 X= -6.151565182977D-05 Y= -1.238408592983D-04 Z= 2.015987546833D-05 - I= 1 X= -2.607766120592D+00 Y= 2.827922698802D-04 Z= 1.784971187728D-04 - I= 2 X= 2.607647920528D+00 Y= -6.061600109074D-04 Z= -5.714110506478D-04 - I= 3 X= -1.149802923498D+00 Y= 1.196609411405D+00 Z= 1.765794930229D+00 - I= 4 X= -1.149500169666D+00 Y= 9.306773779133D-01 Z= -1.919411468481D+00 - I= 5 X= -1.150272032735D+00 Y= -2.127184703280D+00 Z= 1.535607125089D-01 - I= 6 X= 1.149594772404D+00 Y= 2.126134674146D+00 Z= -1.771283620093D-01 - I= 7 X= 1.150312506329D+00 Y= -1.216548905470D+00 Z= -1.751780951312D+00 - I= 8 X= 1.149786047230D+00 Y= -9.093644869738D-01 Z= 1.929358052997D+00 - Leave Link 701 at Thu May 23 00:27:49 2019, MaxMem= 671088640 cpu: 15.0 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 00:27:49 2019, MaxMem= 671088640 cpu: 1.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670949327 working-precision words and 1596 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 1274406 NTPThr= 100 NPartT= 20 Incr= 637 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - IPart= 7 NShTot= 93401 NShNF= 93401 NShFF= 0 MinMC= 7 - NShCPU= 93401 NBCPU= 1624 AvBCPU= 57.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 107471 NShNF= 107471 NShFF= 0 MinMC= 7 - NShCPU= 107471 NBCPU= 2291 AvBCPU= 46.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 117092 NShNF= 117092 NShFF= 0 MinMC= 7 - NShCPU= 117092 NBCPU= 2467 AvBCPU= 47.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 37539 NShNF= 37539 NShFF= 0 MinMC= 7 - NShCPU= 37539 NBCPU= 1081 AvBCPU= 34.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 105683 NShNF= 105683 NShFF= 0 MinMC= 7 - NShCPU= 105683 NBCPU= 2348 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 104308 NShNF= 104308 NShFF= 0 MinMC= 7 - NShCPU= 104308 NBCPU= 2259 AvBCPU= 46.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 51239 NShNF= 51239 NShFF= 0 MinMC= 7 - NShCPU= 51239 NBCPU= 1536 AvBCPU= 33.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 42644 NShNF= 42644 NShFF= 0 MinMC= 7 - NShCPU= 42644 NBCPU= 628 AvBCPU= 67.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 45098 NShNF= 45098 NShFF= 0 MinMC= 7 - NShCPU= 45098 NBCPU= 1098 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 41128 NShNF= 41128 NShFF= 0 MinMC= 7 - NShCPU= 41128 NBCPU= 993 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 46025 NShNF= 46025 NShFF= 0 MinMC= 7 - NShCPU= 46025 NBCPU= 1118 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 50054 NShNF= 50054 NShFF= 0 MinMC= 7 - NShCPU= 50054 NBCPU= 1042 AvBCPU= 48.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 45785 NShNF= 45785 NShFF= 0 MinMC= 7 - NShCPU= 45785 NBCPU= 1120 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 39269 NShNF= 39269 NShFF= 0 MinMC= 7 - NShCPU= 39269 NBCPU= 1065 AvBCPU= 36.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 115473 NShNF= 115473 NShFF= 0 MinMC= 7 - NShCPU= 115473 NBCPU= 2237 AvBCPU= 51.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 47290 NShNF= 47290 NShFF= 0 MinMC= 7 - NShCPU= 47290 NBCPU= 855 AvBCPU= 55.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 40435 NShNF= 40435 NShFF= 0 MinMC= 7 - NShCPU= 40435 NBCPU= 1041 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 45856 NShNF= 45856 NShFF= 0 MinMC= 7 - NShCPU= 45856 NBCPU= 1115 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 38999 NShNF= 38999 NShFF= 0 MinMC= 7 - NShCPU= 38999 NBCPU= 997 AvBCPU= 39.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 46791 NShNF= 46791 NShFF= 0 MinMC= 7 - NShCPU= 46791 NBCPU= 1122 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 1383565 LenVP= 33514982 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.97 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 12880 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 6 6828 of 7796 points in 8 batches and 50 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 1 11050 of 12038 points in 10 batches and 40 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 17 7107 of 8112 points in 9 batches and 57 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 11 7290 of 8204 points in 8 batches and 56 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 3 10164 of 10578 points in 8 batches and 29 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 4 10539 of 11000 points in 7 batches and 29 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 5 11003 of 11786 points in 9 batches and 60 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 15 6492 of 7192 points in 7 batches and 61 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 10 7627 of 8716 points in 10 batches and 77 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 14 7498 of 8288 points in 8 batches and 56 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 19 6279 of 6568 points in 4 batches and 37 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 8 7541 of 8274 points in 8 batches and 51 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 9 7164 of 7712 points in 8 batches and 56 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 13 7091 of 7768 points in 7 batches and 61 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 0 7501 of 8132 points in 7 batches and 44 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 16 6492 of 7136 points in 8 batches and 49 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 7 7649 of 8042 points in 7 batches and 44 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 2 12276 of 12958 points in 10 batches and 31 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 12 7816 of 8688 points in 9 batches and 51 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 18 7730 of 8372 points in 8 batches and 57 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - Force at end of L703 - I= 0 X= -6.151565182977D-05 Y= -1.238408592983D-04 Z= 2.015987546833D-05 - I= 1 X= 2.045941242836D-04 Y= 8.652276946892D-06 Z= -1.925150618671D-05 - I= 2 X= -3.010088535520D-04 Y= -3.102935140703D-04 Z= 2.532563445404D-05 - I= 3 X= 5.969918722304D-05 Y= -2.250318184127D-05 Z= 6.010347813756D-05 - I= 4 X= 8.283595322656D-05 Y= 3.150695024701D-05 Z= 1.325001747210D-06 - I= 5 X= 5.821124556227D-05 Y= -1.875900344039D-05 Z= -2.838785210196D-05 - I= 6 X= 4.327753068645D-05 Y= 3.074412817048D-04 Z= -6.035080181474D-05 - I= 7 X= -6.364045989282D-05 Y= -3.014936665613D-05 Z= 2.271795204400D-05 - I= 8 X= -8.396872757221D-05 Y= 3.410455711106D-05 Z= -1.481906278133D-06 - Leave Link 703 at Thu May 23 00:27:51 2019, MaxMem= 671088640 cpu: 32.7 elap: 1.6 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 297 IFX = 325 IFXYZ = 349 - IFFX = 373 IFFFX = 373 IFLen = 28 - IFFLen= 0 IFFFLn= 0 IEDerv= 373 - LEDerv= 1205 IFroze= 1884 ICStrt= 43741 - Dipole =-6.15156518D-05-1.23840859D-04 2.01598755D-05 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000204594 0.000008652 -0.000019252 - 2 6 -0.000301009 -0.000310294 0.000025326 - 3 1 0.000059699 -0.000022503 0.000060103 - 4 1 0.000082836 0.000031507 0.000001325 - 5 1 0.000058211 -0.000018759 -0.000028388 - 6 1 0.000043278 0.000307441 -0.000060351 - 7 1 -0.000063640 -0.000030149 0.000022718 - 8 1 -0.000083969 0.000034105 -0.000001482 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000310294 RMS 0.000123093 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1204 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000204867 -0.000017483 0.000005302 - 2 6 0.000299700 0.000249280 0.000188597 - 3 1 -0.000058689 0.000056740 -0.000031921 - 4 1 -0.000082620 -0.000022353 -0.000023032 - 5 1 -0.000058835 -0.000003838 0.000032711 - 6 1 -0.000042688 -0.000272025 -0.000155613 - 7 1 0.000063885 0.000037162 0.000003588 - 8 1 0.000084115 -0.000027484 -0.000019632 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000299700 RMS 0.000123093 - Final forces over variables, Energy=-7.98055447D+01: - 7.18033315D-04 1.11196888D-03 4.14422802D-04 7.07960113D-05 - 2.38314922D-03 1.05135197D-04 3.89849568D-04 3.68971960D-05 - 6.96062568D-05 3.58018230D-05-4.25280918D-05-4.23819338D-05 - -6.63447578D-05 5.36639874D-05 3.66243097D-05 8.42073613D-05 - -5.07628566D-05-4.39699747D-05-9.06758749D-05 2.15867679D-04 - 2.19366926D-04 2.52907940D-04 2.33669400D-04 2.37168648D-04 - 2.70709661D-04 2.20596347D-04 2.24095595D-04 2.57636609D-04 - Leave Link 716 at Thu May 23 00:27:51 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000405341 RMS 0.000107603 - Search for a local minimum. - Step number 3 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .10760D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.26D-04 DEPred=-1.21D-04 R= 1.04D+00 - TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 8.4853D-01 8.8232D-01 - Trust test= 1.04D+00 RLast= 2.94D-01 DXMaxT set to 8.49D-01 - ITU= 1 1 0 - Eigenvalues --- 0.00216 0.04454 0.04466 0.04590 0.04600 - Eigenvalues --- 0.12336 0.12518 0.12540 0.12554 0.17728 - Eigenvalues --- 0.17744 0.28954 0.30289 0.31286 0.32067 - Eigenvalues --- 0.32172 0.32757 0.34815 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-3.18481634D-06. - NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -1.26D-04 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.5931261070D-02 NUsed= 2 OKEnD=T EnDIS=F - InvSVX: RCond= 2.06D-02 Info= 0 Equed=N FErr= 1.21D-15 BErr= 5.02D-17 - DidBck=F Rises=F RFO-DIIS coefs: 1.10651 -0.10651 - Iteration 1 RMS(Cart)= 0.00468015 RMS(Int)= 0.00001186 - Iteration 2 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000004 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 - ITry= 1 IFail=0 DXMaxC= 1.02D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.87829 0.00041 0.00002 0.00099 0.00101 2.87930 - R2 2.05906 -0.00001 0.00035 -0.00035 0.00000 2.05906 - R3 2.05895 0.00002 0.00012 -0.00002 0.00010 2.05905 - R4 2.05901 0.00001 0.00002 -0.00001 0.00001 2.05902 - R5 2.05991 -0.00031 0.00083 -0.00193 -0.00110 2.05881 - R6 2.05895 0.00002 0.00003 0.00008 0.00010 2.05905 - R7 2.05888 0.00005 0.00010 0.00008 0.00018 2.05905 - A1 1.94106 0.00007 -0.00005 0.00039 0.00035 1.94140 - A2 1.94099 0.00008 -0.00003 0.00043 0.00041 1.94139 - A3 1.94112 0.00005 -0.00005 0.00034 0.00029 1.94141 - A4 1.87936 -0.00008 0.00007 -0.00059 -0.00052 1.87883 - A5 1.87917 -0.00006 0.00003 -0.00025 -0.00021 1.87896 - A6 1.87923 -0.00007 0.00004 -0.00040 -0.00037 1.87887 - A7 1.94097 0.00007 -0.00005 0.00047 0.00042 1.94140 - A8 1.94123 0.00005 -0.00002 0.00017 0.00015 1.94138 - A9 1.94107 0.00007 0.00001 0.00030 0.00031 1.94137 - A10 1.87924 -0.00007 0.00000 -0.00027 -0.00027 1.87897 - A11 1.87919 -0.00008 0.00004 -0.00032 -0.00029 1.87891 - A12 1.87923 -0.00007 0.00003 -0.00041 -0.00039 1.87884 - D1 -1.05750 0.00002 0.01040 0.00014 0.01054 -1.04696 - D2 3.13126 0.00003 0.01044 0.00004 0.01049 -3.14144 - D3 1.03677 0.00003 0.01042 0.00025 0.01066 1.04744 - D4 1.03698 0.00002 0.01043 -0.00005 0.01038 1.04736 - D5 -1.05745 0.00002 0.01047 -0.00015 0.01033 -1.04712 - D6 3.13125 0.00002 0.01045 0.00006 0.01051 -3.14143 - D7 3.13135 0.00002 0.01042 -0.00004 0.01038 -3.14146 - D8 1.03692 0.00002 0.01047 -0.00014 0.01033 1.04725 - D9 -1.05756 0.00002 0.01044 0.00007 0.01051 -1.04706 - Item Value Threshold Converged? - Maximum Force 0.000405 0.000450 YES - RMS Force 0.000108 0.000300 YES - Maximum Displacement 0.010205 0.001800 NO - RMS Displacement 0.004680 0.001200 NO - Predicted change in Energy=-1.592901D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 00:27:51 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.761048 0.012249 -0.006716 - 2 6 0 0.762320 0.000067 0.020431 - 3 1 0 -1.174480 -0.095431 0.995644 - 4 1 0 -1.140880 0.945132 -0.422274 - 5 1 0 -1.151446 -0.803382 -0.614610 - 6 1 0 1.152663 0.815537 0.628376 - 7 1 0 1.175729 0.107899 -0.981916 - 8 1 0 1.142137 -0.932893 0.435837 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.523658 0.000000 - 3 H 1.089608 2.170565 0.000000 - 4 H 1.089601 2.170553 1.759088 0.000000 - 5 H 1.089587 2.170554 1.759160 1.759092 0.000000 - 6 H 2.170461 1.089476 2.525934 2.526064 3.078121 - 7 H 2.170546 1.089602 3.078241 2.526032 2.526082 - 8 H 2.170544 1.089605 2.526151 3.078230 2.526012 - 6 7 8 - 6 H 0.000000 - 7 H 1.759069 0.000000 - 8 H 1.759031 1.759091 0.000000 - Stoichiometry C2H6 - Framework group C1[X(C2H6)] - Deg. of freedom 18 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.00D+00 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.761824 -0.000006 0.000017 - 2 6 0 0.761834 0.000016 -0.000026 - 3 1 0 -1.156465 0.985111 0.247101 - 4 1 0 -1.156469 -0.278528 -0.976666 - 5 1 0 -1.156426 -0.706602 0.729546 - 6 1 0 1.156384 0.706643 -0.729386 - 7 1 0 1.156452 -0.985066 -0.247258 - 8 1 0 1.156463 0.278379 0.976714 - --------------------------------------------------------------------- - Rotational constants (GHZ): 81.0264276 20.1068626 20.1066890 - Leave Link 202 at Thu May 23 00:27:51 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 100 were deleted. - There are 160 symmetry adapted cartesian basis functions of A symmetry. - There are 144 symmetry adapted basis functions of A symmetry. - 144 basis functions, 206 primitive gaussians, 160 cartesian basis functions - 9 alpha electrons 9 beta electrons - nuclear repulsion energy 42.3416221790 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 00:27:51 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 144 RedAO= T EigKep= 1.27D-03 NBF= 144 - NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 160 160 160 160 160 MxSgAt= 8 MxSgA2= 8. - Leave Link 302 at Thu May 23 00:27:52 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 00:27:52 2019, MaxMem= 671088640 cpu: 2.9 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-37949.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.935245 0.354002 -0.000026 -0.000017 Ang= 41.46 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Thu May 23 00:27:52 2019, MaxMem= 671088640 cpu: 1.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=74267108. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 616530640 LenY= 616504599 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -79.8055350495473 - DIIS: error= 3.26D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.8055350495473 IErMin= 1 ErrMin= 3.26D-04 - ErrMax= 3.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-06 BMatP= 8.47D-06 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.26D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.019 Goal= None Shift= 0.000 - RMSDP=1.34D-05 MaxDP=2.63D-04 OVMax= 1.10D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -79.8055446719611 Delta-E= -0.000009622414 Rises=F Damp=F - DIIS: error= 5.55D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.8055446719611 IErMin= 2 ErrMin= 5.55D-05 - ErrMax= 5.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 8.47D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.114D+00 0.111D+01 - Coeff: -0.114D+00 0.111D+01 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=3.81D-06 MaxDP=7.58D-05 DE=-9.62D-06 OVMax= 3.07D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -79.8055450802536 Delta-E= -0.000000408292 Rises=F Damp=F - DIIS: error= 1.06D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.8055450802536 IErMin= 3 ErrMin= 1.06D-05 - ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-09 BMatP= 1.70D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.561D-02-0.442D-01 0.105D+01 - Coeff: -0.561D-02-0.442D-01 0.105D+01 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=8.37D-07 MaxDP=1.27D-05 DE=-4.08D-07 OVMax= 5.64D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -79.8055450906081 Delta-E= -0.000000010354 Rises=F Damp=F - DIIS: error= 4.97D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.8055450906081 IErMin= 4 ErrMin= 4.97D-06 - ErrMax= 4.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 5.91D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.471D-02-0.896D-01 0.446D+00 0.639D+00 - Coeff: 0.471D-02-0.896D-01 0.446D+00 0.639D+00 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=2.23D-07 MaxDP=6.01D-06 DE=-1.04D-08 OVMax= 1.53D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -79.8055450930505 Delta-E= -0.000000002442 Rises=F Damp=F - DIIS: error= 5.10D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -79.8055450930505 IErMin= 5 ErrMin= 5.10D-07 - ErrMax= 5.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-11 BMatP= 2.49D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.136D-02-0.201D-01 0.615D-01 0.154D+00 0.803D+00 - Coeff: 0.136D-02-0.201D-01 0.615D-01 0.154D+00 0.803D+00 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=4.35D-08 MaxDP=6.55D-07 DE=-2.44D-09 OVMax= 2.21D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -79.8055450930884 Delta-E= -0.000000000038 Rises=F Damp=F - DIIS: error= 1.22D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -79.8055450930884 IErMin= 6 ErrMin= 1.22D-07 - ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-13 BMatP= 3.49D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.589D-04 0.165D-02-0.131D-01-0.992D-02 0.956D-01 0.926D+00 - Coeff: -0.589D-04 0.165D-02-0.131D-01-0.992D-02 0.956D-01 0.926D+00 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=1.16D-08 MaxDP=1.87D-07 DE=-3.79D-11 OVMax= 4.91D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -79.8055450930911 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 1.99D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -79.8055450930911 IErMin= 7 ErrMin= 1.99D-08 - ErrMax= 1.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-14 BMatP= 7.12D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.461D-04 0.873D-03-0.473D-02-0.601D-02 0.590D-02 0.231D+00 - Coeff-Com: 0.773D+00 - Coeff: -0.461D-04 0.873D-03-0.473D-02-0.601D-02 0.590D-02 0.231D+00 - Coeff: 0.773D+00 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=1.42D-09 MaxDP=2.15D-08 DE=-2.71D-12 OVMax= 5.94D-08 - - SCF Done: E(RM062X) = -79.8055450931 A.U. after 7 cycles - NFock= 7 Conv=0.14D-08 -V/T= 2.0066 - KE= 7.928189567393D+01 PE=-2.687442971340D+02 EE= 6.731523418795D+01 - Leave Link 502 at Thu May 23 00:27:56 2019, MaxMem= 671088640 cpu: 75.2 elap: 4.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 1.42D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 15. - PRISM was handed 670911911 working-precision words and 1596 shell-pairs - IPart= 0 NShTot= 1596 NBatch= 44 AvBLen= 36.3 - PrSmSu: NxtVal= 16. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 160 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33511170 working-precision words and 1596 shell-pairs - PRISM was handed 33511170 working-precision words and 1596 shell-pairs - PRISM was handed 33511170 working-precision words and 1596 shell-pairs - PRISM was handed 33511170 working-precision words and 1596 shell-pairs - PRISM was handed 33511170 working-precision words and 1596 shell-pairs - PRISM was handed 33511170 working-precision words and 1596 shell-pairs - PRISM was handed 33511170 working-precision words and 1596 shell-pairs - PRISM was handed 33511170 working-precision words and 1596 shell-pairs - PRISM was handed 33511170 working-precision words and 1596 shell-pairs - PRISM was handed 33511170 working-precision words and 1596 shell-pairs - PRISM was handed 33511170 working-precision words and 1596 shell-pairs - PRISM was handed 33511170 working-precision words and 1596 shell-pairs - PRISM was handed 33511170 working-precision words and 1596 shell-pairs - PRISM was handed 33511170 working-precision words and 1596 shell-pairs - PRISM was handed 33511170 working-precision words and 1596 shell-pairs - PRISM was handed 33511170 working-precision words and 1596 shell-pairs - PRISM was handed 33511170 working-precision words and 1596 shell-pairs - PRISM was handed 33511170 working-precision words and 1596 shell-pairs - PRISM was handed 33511170 working-precision words and 1596 shell-pairs - PRISM was handed 33511170 working-precision words and 1596 shell-pairs - IPart= 12 NShTot= 73 NBatch= 20 AvBLen= 3.7 - IPart= 5 NShTot= 87 NBatch= 28 AvBLen= 3.1 - IPart= 17 NShTot= 68 NBatch= 20 AvBLen= 3.4 - IPart= 13 NShTot= 73 NBatch= 20 AvBLen= 3.7 - IPart= 11 NShTot= 79 NBatch= 21 AvBLen= 3.8 - IPart= 7 NShTot= 80 NBatch= 21 AvBLen= 3.8 - IPart= 3 NShTot= 90 NBatch= 31 AvBLen= 2.9 - IPart= 1 NShTot= 101 NBatch= 42 AvBLen= 2.4 - IPart= 6 NShTot= 80 NBatch= 21 AvBLen= 3.8 - IPart= 10 NShTot= 79 NBatch= 21 AvBLen= 3.8 - IPart= 2 NShTot= 92 NBatch= 33 AvBLen= 2.8 - IPart= 4 NShTot= 87 NBatch= 28 AvBLen= 3.1 - IPart= 9 NShTot= 79 NBatch= 21 AvBLen= 3.8 - IPart= 14 NShTot= 73 NBatch= 20 AvBLen= 3.7 - IPart= 15 NShTot= 72 NBatch= 20 AvBLen= 3.6 - IPart= 0 NShTot= 104 NBatch= 45 AvBLen= 2.3 - IPart= 16 NShTot= 68 NBatch= 20 AvBLen= 3.4 - IPart= 19 NShTot= 66 NBatch= 20 AvBLen= 3.3 - IPart= 18 NShTot= 66 NBatch= 20 AvBLen= 3.3 - IPart= 8 NShTot= 79 NBatch= 21 AvBLen= 3.8 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 160 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 6. - PRISM was handed 33513855 working-precision words and 1596 shell-pairs - PRISM was handed 33513855 working-precision words and 1596 shell-pairs - PRISM was handed 33513855 working-precision words and 1596 shell-pairs - PRISM was handed 33513855 working-precision words and 1596 shell-pairs - PRISM was handed 33513855 working-precision words and 1596 shell-pairs - PRISM was handed 33513855 working-precision words and 1596 shell-pairs - PRISM was handed 33513855 working-precision words and 1596 shell-pairs - PRISM was handed 33513855 working-precision words and 1596 shell-pairs - PRISM was handed 33513855 working-precision words and 1596 shell-pairs - PRISM was handed 33513855 working-precision words and 1596 shell-pairs - PRISM was handed 33513855 working-precision words and 1596 shell-pairs - PRISM was handed 33513855 working-precision words and 1596 shell-pairs - PRISM was handed 33513855 working-precision words and 1596 shell-pairs - PRISM was handed 33513855 working-precision words and 1596 shell-pairs - PRISM was handed 33513855 working-precision words and 1596 shell-pairs - PRISM was handed 33513855 working-precision words and 1596 shell-pairs - PRISM was handed 33513855 working-precision words and 1596 shell-pairs - PRISM was handed 33513855 working-precision words and 1596 shell-pairs - PRISM was handed 33513855 working-precision words and 1596 shell-pairs - PRISM was handed 33513855 working-precision words and 1596 shell-pairs - IPart= 12 NShTot= 568 NBatch= 71 AvBLen= 8.0 - IPart= 7 NShTot= 656 NBatch= 82 AvBLen= 8.0 - IPart= 8 NShTot= 648 NBatch= 81 AvBLen= 8.0 - IPart= 5 NShTot= 704 NBatch= 88 AvBLen= 8.0 - IPart= 10 NShTot= 632 NBatch= 79 AvBLen= 8.0 - IPart= 11 NShTot= 632 NBatch= 79 AvBLen= 8.0 - IPart= 1 NShTot= 808 NBatch= 101 AvBLen= 8.0 - IPart= 3 NShTot= 736 NBatch= 92 AvBLen= 8.0 - IPart= 17 NShTot= 536 NBatch= 67 AvBLen= 8.0 - IPart= 9 NShTot= 648 NBatch= 81 AvBLen= 8.0 - IPart= 4 NShTot= 704 NBatch= 88 AvBLen= 8.0 - IPart= 13 NShTot= 568 NBatch= 71 AvBLen= 8.0 - IPart= 0 NShTot= 824 NBatch= 103 AvBLen= 8.0 - IPart= 2 NShTot= 752 NBatch= 94 AvBLen= 8.0 - IPart= 18 NShTot= 528 NBatch= 66 AvBLen= 8.0 - IPart= 15 NShTot= 552 NBatch= 69 AvBLen= 8.0 - IPart= 14 NShTot= 560 NBatch= 70 AvBLen= 8.0 - IPart= 16 NShTot= 536 NBatch= 67 AvBLen= 8.0 - IPart= 6 NShTot= 656 NBatch= 82 AvBLen= 8.0 - IPart= 19 NShTot= 520 NBatch= 65 AvBLen= 8.0 - PrSmSu: NxtVal= 121. - Force l701 out - I= 0 X= 1.790100482335D-05 Y= 1.379613876984D-05 Z= -2.117956219583D-05 - I= 1 X= -2.604302063887D+00 Y= 1.586274462018D-05 Z= 4.397044908845D-04 - I= 2 X= 2.604412772224D+00 Y= 9.737026312595D-05 Z= -4.346653394396D-04 - I= 3 X= -1.151531246456D+00 Y= 2.067935599024D+00 Z= 5.185264388846D-01 - I= 4 X= -1.151562437226D+00 Y= -5.846447530219D-01 Z= -2.050148283540D+00 - I= 5 X= -1.151480234213D+00 Y= -1.483381358203D+00 Z= 1.531376775761D+00 - I= 6 X= 1.151486732186D+00 Y= 1.483514688740D+00 Z= -1.531119554914D+00 - I= 7 X= 1.151475693541D+00 Y= -2.067849680031D+00 Z= -5.189303163605D-01 - I= 8 X= 1.151500783832D+00 Y= 5.843122704842D-01 Z= 2.050289901017D+00 - Leave Link 701 at Thu May 23 00:27:57 2019, MaxMem= 671088640 cpu: 5.1 elap: 0.9 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 00:27:57 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670949327 working-precision words and 1596 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 1274406 NTPThr= 100 NPartT= 20 Incr= 637 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 637 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33514981 working-precision words and 1596 shell-pairs - IPart= 12 NShTot= 80992 NShNF= 80992 NShFF= 0 MinMC= 7 - NShCPU= 80992 NBCPU= 1664 AvBCPU= 48.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 85629 NShNF= 85629 NShFF= 0 MinMC= 7 - NShCPU= 85629 NBCPU= 1601 AvBCPU= 53.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 67489 NShNF= 67489 NShFF= 0 MinMC= 7 - NShCPU= 67489 NBCPU= 1442 AvBCPU= 46.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 87670 NShNF= 87670 NShFF= 0 MinMC= 7 - NShCPU= 87670 NBCPU= 1834 AvBCPU= 47.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 80724 NShNF= 80724 NShFF= 0 MinMC= 7 - NShCPU= 80724 NBCPU= 1726 AvBCPU= 46.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 84150 NShNF= 84150 NShFF= 0 MinMC= 7 - NShCPU= 84150 NBCPU= 1641 AvBCPU= 51.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 81487 NShNF= 81487 NShFF= 0 MinMC= 7 - NShCPU= 81487 NBCPU= 1885 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 81231 NShNF= 81231 NShFF= 0 MinMC= 7 - NShCPU= 81231 NBCPU= 2012 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 70955 NShNF= 70955 NShFF= 0 MinMC= 7 - NShCPU= 70955 NBCPU= 1336 AvBCPU= 53.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 56551 NShNF= 56551 NShFF= 0 MinMC= 7 - NShCPU= 56551 NBCPU= 1196 AvBCPU= 47.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 26045 NShNF= 26045 NShFF= 0 MinMC= 7 - NShCPU= 26045 NBCPU= 772 AvBCPU= 33.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 38684 NShNF= 38684 NShFF= 0 MinMC= 7 - NShCPU= 38684 NBCPU= 1067 AvBCPU= 36.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 42889 NShNF= 42889 NShFF= 0 MinMC= 7 - NShCPU= 42889 NBCPU= 1337 AvBCPU= 32.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 63885 NShNF= 63885 NShFF= 0 MinMC= 7 - NShCPU= 63885 NBCPU= 1582 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 32231 NShNF= 32231 NShFF= 0 MinMC= 7 - NShCPU= 32231 NBCPU= 473 AvBCPU= 68.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 32899 NShNF= 32899 NShFF= 0 MinMC= 7 - NShCPU= 32899 NBCPU= 850 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 88534 NShNF= 88534 NShFF= 0 MinMC= 7 - NShCPU= 88534 NBCPU= 1881 AvBCPU= 47.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 67358 NShNF= 67358 NShFF= 0 MinMC= 7 - NShCPU= 67358 NBCPU= 1451 AvBCPU= 46.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 45159 NShNF= 45159 NShFF= 0 MinMC= 7 - NShCPU= 45159 NBCPU= 1137 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 46943 NShNF= 46943 NShFF= 0 MinMC= 7 - NShCPU= 46943 NBCPU= 1153 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 1383565 LenVP= 33514982 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.97 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 12880 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 5 9246 of 10374 points in 10 batches and 52 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 11 7881 of 8892 points in 9 batches and 80 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 17 6770 of 7556 points in 7 batches and 22 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 6 7655 of 8140 points in 7 batches and 42 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 19 6245 of 6694 points in 6 batches and 47 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 0 5599 of 5976 points in 5 batches and 44 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 12 9201 of 10030 points in 8 batches and 47 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 15 10003 of 10950 points in 10 batches and 53 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 2 8972 of 9840 points in 9 batches and 62 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 14 8397 of 8850 points in 8 batches and 34 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 10 7768 of 8288 points in 8 batches and 43 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 9 8985 of 9468 points in 9 batches and 50 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 8 8938 of 9524 points in 8 batches and 48 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 1 8037 of 8794 points in 8 batches and 54 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 3 6891 of 7326 points in 5 batches and 31 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 16 6178 of 6890 points in 7 batches and 51 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 7 10112 of 11554 points in 11 batches and 73 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 13 11263 of 12348 points in 12 batches and 69 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 4 7798 of 8098 points in 6 batches and 36 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - IPart= 18 7193 of 7768 points in 7 batches and 52 microbatches, Max-NSigAt= 8 Max-NSgAt2= 8 - Force at end of L703 - I= 0 X= 1.790100482335D-05 Y= 1.379613876984D-05 Z= -2.117956219583D-05 - I= 1 X= 3.611003653869D-05 Y= -5.018206307105D-06 Z= 5.988871816158D-06 - I= 2 X= -5.947403935558D-06 Y= 4.820060998222D-05 Z= -5.462283272608D-05 - I= 3 X= -9.350398053609D-07 Y= 1.590372234883D-05 Z= 2.671638445917D-06 - I= 4 X= -1.669835367535D-06 Y= -2.810487887306D-06 Z= -8.710275613666D-06 - I= 5 X= 9.051829239493D-06 Y= -7.099239084152D-06 Z= 6.533875611670D-07 - I= 6 X= -3.617326488570D-05 Y= -3.986067693540D-05 Z= 4.647129839697D-05 - I= 7 X= -1.392480057039D-06 Y= -1.158796915179D-05 Z= -4.338256259673D-06 - I= 8 X= 9.561582559048D-07 Y= 2.272247043966D-06 Z= 1.188616839176D-05 - Leave Link 703 at Thu May 23 00:27:59 2019, MaxMem= 671088640 cpu: 30.3 elap: 1.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 297 IFX = 325 IFXYZ = 349 - IFFX = 373 IFFFX = 373 IFLen = 28 - IFFLen= 0 IFFFLn= 0 IEDerv= 373 - LEDerv= 1205 IFroze= 1884 ICStrt= 43741 - Dipole = 1.79010048D-05 1.37961388D-05-2.11795622D-05 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000036110 -0.000005018 0.000005989 - 2 6 -0.000005947 0.000048201 -0.000054623 - 3 1 -0.000000935 0.000015904 0.000002672 - 4 1 -0.000001670 -0.000002810 -0.000008710 - 5 1 0.000009052 -0.000007099 0.000000653 - 6 1 -0.000036173 -0.000039861 0.000046471 - 7 1 -0.000001392 -0.000011588 -0.000004338 - 8 1 0.000000956 0.000002272 0.000011886 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000054623 RMS 0.000022865 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1204 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000036124 0.000006905 0.000003515 - 2 6 0.000006178 -0.000060715 -0.000040223 - 3 1 0.000001226 0.000000477 -0.000016100 - 4 1 0.000001533 -0.000008260 0.000003997 - 5 1 -0.000009161 0.000001685 0.000006782 - 6 1 0.000035989 0.000051167 0.000033818 - 7 1 0.000001155 -0.000002734 0.000012093 - 8 1 -0.000000795 0.000011474 -0.000003882 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000060715 RMS 0.000022865 - Final forces over variables, Energy=-7.98055451D+01: - 4.05340869D-04-1.29489821D-05 1.82571023D-05 5.52076308D-06 - -3.05963123D-04 2.44633055D-05 4.51801073D-05 6.55639609D-05 - 8.49162656D-05 5.37984090D-05-8.43115621D-05-5.97757891D-05 - -7.28855338D-05 7.25678543D-05 5.01794654D-05 7.42946996D-05 - -6.78890907D-05-7.62005672D-05-6.52082163D-05 2.42761690D-05 - 2.76856577D-05 2.65295934D-05 1.87115459D-05 2.21210346D-05 - 2.09649703D-05 1.96997864D-05 2.31092751D-05 2.19532108D-05 - Leave Link 716 at Thu May 23 00:27:59 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000070913 RMS 0.000016961 - Search for a local minimum. - Step number 4 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .16961D-04 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - DE= -3.81D-07 DEPred=-1.59D-06 R= 2.39D-01 - Trust test= 2.39D-01 RLast= 3.14D-02 DXMaxT set to 8.49D-01 - ITU= 0 1 1 0 - Eigenvalues --- 0.00218 0.04455 0.04466 0.04592 0.04601 - Eigenvalues --- 0.12259 0.12519 0.12540 0.12557 0.17732 - Eigenvalues --- 0.17741 0.29371 0.30361 0.31283 0.31789 - Eigenvalues --- 0.32362 0.32764 0.34293 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 - RFO step: Lambda=-2.35884041D-08. - NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -3.81D-07 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.9157070096D-04 NUsed= 3 OKEnD=F EnDIS=F - InvSVX: RCond= 9.32D-07 Info= 0 Equed=N FErr= 2.04D-14 BErr= 1.03D-16 - DidBck=F Rises=F RFO-DIIS coefs: 0.95790 0.04538 -0.00328 - Iteration 1 RMS(Cart)= 0.00009411 RMS(Int)= 0.00000000 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.47D-04 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.87930 0.00004 -0.00004 0.00016 0.00012 2.87942 - R2 2.05906 -0.00002 0.00001 -0.00007 -0.00006 2.05900 - R3 2.05905 -0.00001 -0.00000 -0.00004 -0.00004 2.05901 - R4 2.05902 -0.00000 0.00000 -0.00000 -0.00000 2.05902 - R5 2.05881 0.00007 0.00007 0.00016 0.00023 2.05904 - R6 2.05905 -0.00001 -0.00000 -0.00003 -0.00004 2.05901 - R7 2.05905 -0.00001 -0.00000 -0.00004 -0.00004 2.05901 - A1 1.94140 0.00000 -0.00002 0.00003 0.00002 1.94142 - A2 1.94139 0.00000 -0.00002 0.00004 0.00002 1.94141 - A3 1.94141 0.00001 -0.00001 0.00006 0.00004 1.94145 - A4 1.87883 -0.00000 0.00002 -0.00003 -0.00000 1.87883 - A5 1.87896 -0.00001 0.00001 -0.00008 -0.00007 1.87889 - A6 1.87887 -0.00000 0.00002 -0.00002 -0.00001 1.87886 - A7 1.94140 0.00001 -0.00002 0.00008 0.00006 1.94145 - A8 1.94138 0.00001 -0.00001 0.00005 0.00004 1.94142 - A9 1.94137 0.00000 -0.00001 0.00005 0.00004 1.94141 - A10 1.87897 -0.00001 0.00001 -0.00010 -0.00008 1.87888 - A11 1.87891 -0.00001 0.00001 -0.00006 -0.00005 1.87886 - A12 1.87884 -0.00000 0.00002 -0.00002 -0.00001 1.87883 - D1 -1.04696 -0.00000 -0.00012 -0.00004 -0.00016 -1.04712 - D2 -3.14144 -0.00000 -0.00012 0.00000 -0.00012 -3.14156 - D3 1.04744 -0.00000 -0.00013 -0.00003 -0.00016 1.04728 - D4 1.04736 -0.00000 -0.00012 -0.00002 -0.00014 1.04722 - D5 -1.04712 -0.00000 -0.00011 0.00002 -0.00010 -1.04722 - D6 -3.14143 -0.00000 -0.00012 -0.00002 -0.00014 -3.14156 - D7 -3.14146 0.00000 -0.00012 0.00001 -0.00011 -3.14156 - D8 1.04725 0.00000 -0.00011 0.00005 -0.00006 1.04718 - D9 -1.04706 0.00000 -0.00012 0.00002 -0.00011 -1.04716 - Item Value Threshold Converged? - Maximum Force 0.000071 0.000450 YES - RMS Force 0.000017 0.000300 YES - Maximum Displacement 0.000247 0.001800 YES - RMS Displacement 0.000094 0.001200 YES - Predicted change in Energy=-1.403438D-08 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5237 -DE/DX = 0.0 ! - ! R2 R(1,3) 1.0896 -DE/DX = 0.0 ! - ! R3 R(1,4) 1.0896 -DE/DX = 0.0 ! - ! R4 R(1,5) 1.0896 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0895 -DE/DX = 0.0001 ! - ! R6 R(2,7) 1.0896 -DE/DX = 0.0 ! - ! R7 R(2,8) 1.0896 -DE/DX = 0.0 ! - ! A1 A(2,1,3) 111.2341 -DE/DX = 0.0 ! - ! A2 A(2,1,4) 111.2336 -DE/DX = 0.0 ! - ! A3 A(2,1,5) 111.2345 -DE/DX = 0.0 ! - ! A4 A(3,1,4) 107.6492 -DE/DX = 0.0 ! - ! A5 A(3,1,5) 107.6566 -DE/DX = 0.0 ! - ! A6 A(4,1,5) 107.6511 -DE/DX = 0.0 ! - ! A7 A(1,2,6) 111.2338 -DE/DX = 0.0 ! - ! A8 A(1,2,7) 111.2329 -DE/DX = 0.0 ! - ! A9 A(1,2,8) 111.2326 -DE/DX = 0.0 ! - ! A10 A(6,2,7) 107.657 -DE/DX = 0.0 ! - ! A11 A(6,2,8) 107.6534 -DE/DX = 0.0 ! - ! A12 A(7,2,8) 107.6496 -DE/DX = 0.0 ! - ! D1 D(3,1,2,6) -59.9864 -DE/DX = 0.0 ! - ! D2 D(3,1,2,7) -179.9914 -DE/DX = 0.0 ! - ! D3 D(3,1,2,8) 60.0138 -DE/DX = 0.0 ! - ! D4 D(4,1,2,6) 60.0094 -DE/DX = 0.0 ! - ! D5 D(4,1,2,7) -59.9956 -DE/DX = 0.0 ! - ! D6 D(4,1,2,8) -179.9904 -DE/DX = 0.0 ! - ! D7 D(5,1,2,6) -179.9922 -DE/DX = 0.0 ! - ! D8 D(5,1,2,7) 60.0028 -DE/DX = 0.0 ! - ! D9 D(5,1,2,8) -59.992 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Lowest energy point so far. Saving SCF results. - Largest change from initial coordinates is atom 3 0.675 Angstoms. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 00:27:59 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.761048 0.012249 -0.006716 - 2 6 0 0.762320 0.000067 0.020431 - 3 1 0 -1.174480 -0.095431 0.995644 - 4 1 0 -1.140880 0.945132 -0.422274 - 5 1 0 -1.151446 -0.803382 -0.614610 - 6 1 0 1.152663 0.815537 0.628376 - 7 1 0 1.175729 0.107899 -0.981916 - 8 1 0 1.142137 -0.932893 0.435837 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.523658 0.000000 - 3 H 1.089608 2.170565 0.000000 - 4 H 1.089601 2.170553 1.759088 0.000000 - 5 H 1.089587 2.170554 1.759160 1.759092 0.000000 - 6 H 2.170461 1.089476 2.525934 2.526064 3.078121 - 7 H 2.170546 1.089602 3.078241 2.526032 2.526082 - 8 H 2.170544 1.089605 2.526151 3.078230 2.526012 - 6 7 8 - 6 H 0.000000 - 7 H 1.759069 0.000000 - 8 H 1.759031 1.759091 0.000000 - Stoichiometry C2H6 - Framework group C1[X(C2H6)] - Deg. of freedom 18 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.77D-12 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.761824 -0.000006 0.000017 - 2 6 0 0.761834 0.000016 -0.000026 - 3 1 0 -1.156465 0.985111 0.247101 - 4 1 0 -1.156469 -0.278528 -0.976666 - 5 1 0 -1.156426 -0.706602 0.729546 - 6 1 0 1.156384 0.706643 -0.729386 - 7 1 0 1.156452 -0.985066 -0.247258 - 8 1 0 1.156463 0.278379 0.976714 - --------------------------------------------------------------------- - Rotational constants (GHZ): 81.0264276 20.1068626 20.1066890 - Leave Link 202 at Thu May 23 00:27:59 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -10.52142 -10.52104 -0.85025 -0.70126 -0.50339 - Alpha occ. eigenvalues -- -0.50337 -0.42781 -0.40316 -0.40313 - Alpha virt. eigenvalues -- 0.07520 0.11683 0.13808 0.13808 0.16221 - Alpha virt. eigenvalues -- 0.16222 0.24492 0.29338 0.31353 0.31355 - Alpha virt. eigenvalues -- 0.31595 0.31596 0.47923 0.47924 0.49905 - Alpha virt. eigenvalues -- 0.50250 0.53749 0.53752 0.54113 0.58981 - Alpha virt. eigenvalues -- 0.58982 0.66503 0.69026 0.82120 0.82121 - Alpha virt. eigenvalues -- 0.89770 0.96599 0.98785 0.98786 1.07528 - Alpha virt. eigenvalues -- 1.10043 1.10044 1.12128 1.12128 1.13069 - Alpha virt. eigenvalues -- 1.17633 1.20314 1.20316 1.28509 1.32370 - Alpha virt. eigenvalues -- 1.32372 1.40732 1.40733 1.42506 1.42507 - Alpha virt. eigenvalues -- 1.56586 1.58056 1.58062 1.61974 2.18192 - Alpha virt. eigenvalues -- 2.18198 2.27566 2.33398 2.33399 2.38171 - Alpha virt. eigenvalues -- 2.41005 2.57357 2.57358 2.60292 2.77936 - Alpha virt. eigenvalues -- 2.77938 2.78553 2.80557 2.87363 2.87367 - Alpha virt. eigenvalues -- 2.89714 2.94796 2.94797 2.98469 3.07216 - Alpha virt. eigenvalues -- 3.07217 3.10026 3.10028 3.12143 3.12148 - Alpha virt. eigenvalues -- 3.24675 3.24678 3.30129 3.33245 3.41880 - Alpha virt. eigenvalues -- 3.41882 3.44843 3.44895 3.44898 3.54707 - Alpha virt. eigenvalues -- 3.54737 3.54739 3.72126 3.72131 3.75950 - Alpha virt. eigenvalues -- 3.75951 3.76352 3.78935 3.88057 3.88060 - Alpha virt. eigenvalues -- 3.97496 3.98074 3.98075 4.00220 4.02952 - Alpha virt. eigenvalues -- 4.06812 4.06816 4.09504 4.21600 4.25468 - Alpha virt. eigenvalues -- 4.25468 4.27867 4.31813 4.31818 4.46331 - Alpha virt. eigenvalues -- 4.76439 4.76445 4.78844 4.78853 4.78991 - Alpha virt. eigenvalues -- 4.80563 4.81492 4.93617 4.93638 5.24420 - Alpha virt. eigenvalues -- 5.29323 5.29446 5.29688 5.29693 5.30157 - Alpha virt. eigenvalues -- 5.30164 5.37955 5.40473 5.40479 5.78967 - Alpha virt. eigenvalues -- 5.78974 5.82086 5.82089 13.19573 13.29096 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.896204 0.312542 0.403545 0.403546 0.403549 -0.037400 - 2 C 0.312542 4.896192 -0.037402 -0.037403 -0.037399 0.403558 - 3 H 0.403545 -0.037402 0.609452 -0.037236 -0.037225 -0.005538 - 4 H 0.403546 -0.037403 -0.037236 0.609461 -0.037234 -0.005535 - 5 H 0.403549 -0.037399 -0.037225 -0.037234 0.609436 0.007551 - 6 H -0.037400 0.403558 -0.005538 -0.005535 0.007551 0.609406 - 7 H -0.037402 0.403546 0.007551 -0.005539 -0.005534 -0.037231 - 8 H -0.037403 0.403547 -0.005535 0.007552 -0.005539 -0.037237 - 7 8 - 1 C -0.037402 -0.037403 - 2 C 0.403546 0.403547 - 3 H 0.007551 -0.005535 - 4 H -0.005539 0.007552 - 5 H -0.005534 -0.005539 - 6 H -0.037231 -0.037237 - 7 H 0.609458 -0.037233 - 8 H -0.037233 0.609466 - Mulliken charges: - 1 - 1 C -0.307180 - 2 C -0.307182 - 3 H 0.102388 - 4 H 0.102389 - 5 H 0.102395 - 6 H 0.102426 - 7 H 0.102383 - 8 H 0.102382 - Sum of Mulliken charges = -0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 C -0.000008 - 2 C 0.000008 - Electronic spatial extent (au): = 109.4477 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -15.6139 YY= -14.9383 ZZ= -14.9386 - XY= 0.0000 XZ= 0.0000 YZ= -0.0002 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.4503 YY= 0.2253 ZZ= 0.2250 - XY= 0.0000 XZ= 0.0000 YZ= -0.0002 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0004 YYY= 0.0004 ZZZ= -0.0000 XYY= 0.0001 - XXY= 0.0001 XXZ= -0.0001 XZZ= 0.0002 YZZ= -0.0001 - YYZ= -0.0002 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -95.8230 YYYY= -30.0922 ZZZZ= -30.0919 XXXY= 0.0003 - XXXZ= -0.0001 YYYX= -1.0552 YYYZ= -0.0005 ZZZX= 0.9589 - ZZZY= -0.0004 XXYY= -19.8171 XXZZ= -19.8174 YYZZ= -10.0308 - XXYZ= -0.0002 YYXZ= -0.9592 ZZXY= 1.0555 - N-N= 4.234162217902D+01 E-N=-2.687442960350D+02 KE= 7.928189567393D+01 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu May 23 00:27:59 2019, MaxMem= 671088640 cpu: 4.0 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l9999.exe) - - Test job not archived. - 1\1\GINC-C0324\FOpt\RM062X\CC-pVTZ\C2H6\HARMS.N\23-May-2019\0\\#p m062 - x/cc-pVTZ opt=(calcfc,maxcycles=900) freq IOP(7/33=1,2/16=3) scf=(maxc - ycle=900)\\Gaussian input prepared by ASE\\0,1\C,-0.7610477256,0.01224 - 91303,-0.006715747\C,0.762319703,0.0000670336,0.0204305431\H,-1.174479 - 947,-0.0954310575,0.995644144\H,-1.140879501,0.9451319259,-0.422273711 - 5\H,-1.1514455479,-0.8033819529,-0.6146097739\H,1.1526629476,0.8155368 - 095,0.6283764816\H,1.1757294497,0.1078988113,-0.9819157801\H,1.1421372 - 141,-0.9328930666,0.4358373348\\Version=EM64L-G16RevA.03\State=1-A\HF= - -79.8055451\RMSD=1.417e-09\RMSF=2.286e-05\Dipole=0.0000179,0.0000227,0 - .0000111\Quadrupole=-0.334571,0.1672715,0.1672995,0.003999,-0.008909,0 - .0002308\PG=C01 [X(C2H6)]\\@ - - - The earth never tires, - The earth is rude, silent, incomprehensible at first, - Nature is rude and incomprehensible at first, - Be not discouraged, keep on, - There are divine things well envelop'd, - I swear to you there are divine things more beautiful than words can tell. - -- Walt Whitman - Leave Link 9999 at Thu May 23 00:28:00 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - Job cpu time: 0 days 0 hours 25 minutes 58.5 seconds. - Elapsed time: 0 days 0 hours 1 minutes 23.8 seconds. - File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 32 Scr= 32 - Normal termination of Gaussian 16 at Thu May 23 00:28:00 2019. - (Enter /shared/centos7/gaussian/g16/l1.exe) - Link1: Proceeding to internal job step number 2. - ---------------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RM062X/CC-pVTZ Fr - eq - ---------------------------------------------------------------------- - 1/6=900,10=4,29=7,30=1,38=1,40=1/1,3; - 2/12=2,40=1/2; - 3/5=16,6=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; - 4/5=101/1; - 5/5=2,7=900,38=6,98=1/2; - 8/6=4,10=90,11=11/1; - 11/6=1,8=1,9=11,15=111,16=1/1,2,10; - 10/6=1/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/8=1,10=1,25=1/1,2,3,16; - 1/6=900,10=4,30=1/3; - 99//99; - Leave Link 1 at Thu May 23 00:28:00 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l101.exe) - Structure from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-37949.chk" - ------------------------------ - Gaussian input prepared by ASE - ------------------------------ - Charge = 0 Multiplicity = 1 - Redundant internal coordinates found in file. (old form). - C,0,-0.7610477256,0.0122491303,-0.006715747 - C,0,0.762319703,0.0000670336,0.0204305431 - H,0,-1.174479947,-0.0954310575,0.995644144 - H,0,-1.140879501,0.9451319259,-0.4222737115 - H,0,-1.1514455479,-0.8033819529,-0.6146097739 - H,0,1.1526629476,0.8155368095,0.6283764816 - H,0,1.1757294497,0.1078988113,-0.9819157801 - H,0,1.1421372141,-0.9328930666,0.4358373348 - Recover connectivity data from disk. - ITRead= 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 - IAtWgt= 12 12 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 1 1 1 1 1 1 - AtZEff= 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Thu May 23 00:28:00 2019, MaxMem= 671088640 cpu: 5.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5237 calculate D2E/DX2 analytically ! - ! R2 R(1,3) 1.0896 calculate D2E/DX2 analytically ! - ! R3 R(1,4) 1.0896 calculate D2E/DX2 analytically ! - ! R4 R(1,5) 1.0896 calculate D2E/DX2 analytically ! - ! R5 R(2,6) 1.0895 calculate D2E/DX2 analytically ! - ! R6 R(2,7) 1.0896 calculate D2E/DX2 analytically ! - ! R7 R(2,8) 1.0896 calculate D2E/DX2 analytically ! - ! A1 A(2,1,3) 111.2341 calculate D2E/DX2 analytically ! - ! A2 A(2,1,4) 111.2336 calculate D2E/DX2 analytically ! - ! A3 A(2,1,5) 111.2345 calculate D2E/DX2 analytically ! - ! A4 A(3,1,4) 107.6492 calculate D2E/DX2 analytically ! - ! A5 A(3,1,5) 107.6566 calculate D2E/DX2 analytically ! - ! A6 A(4,1,5) 107.6511 calculate D2E/DX2 analytically ! - ! A7 A(1,2,6) 111.2338 calculate D2E/DX2 analytically ! - ! A8 A(1,2,7) 111.2329 calculate D2E/DX2 analytically ! - ! A9 A(1,2,8) 111.2326 calculate D2E/DX2 analytically ! - ! A10 A(6,2,7) 107.657 calculate D2E/DX2 analytically ! - ! A11 A(6,2,8) 107.6534 calculate D2E/DX2 analytically ! - ! A12 A(7,2,8) 107.6496 calculate D2E/DX2 analytically ! - ! D1 D(3,1,2,6) -59.9864 calculate D2E/DX2 analytically ! - ! D2 D(3,1,2,7) -179.9914 calculate D2E/DX2 analytically ! - ! D3 D(3,1,2,8) 60.0138 calculate D2E/DX2 analytically ! - ! D4 D(4,1,2,6) 60.0094 calculate D2E/DX2 analytically ! - ! D5 D(4,1,2,7) -59.9956 calculate D2E/DX2 analytically ! - ! D6 D(4,1,2,8) -179.9904 calculate D2E/DX2 analytically ! - ! D7 D(5,1,2,6) -179.9922 calculate D2E/DX2 analytically ! - ! D8 D(5,1,2,7) 60.0028 calculate D2E/DX2 analytically ! - ! D9 D(5,1,2,8) -59.992 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 2 maximum allowed number of steps= 2. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 00:28:00 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.761048 0.012249 -0.006716 - 2 6 0 0.762320 0.000067 0.020431 - 3 1 0 -1.174480 -0.095431 0.995644 - 4 1 0 -1.140880 0.945132 -0.422274 - 5 1 0 -1.151446 -0.803382 -0.614610 - 6 1 0 1.152663 0.815537 0.628376 - 7 1 0 1.175729 0.107899 -0.981916 - 8 1 0 1.142137 -0.932893 0.435837 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.523658 0.000000 - 3 H 1.089608 2.170565 0.000000 - 4 H 1.089601 2.170553 1.759088 0.000000 - 5 H 1.089587 2.170554 1.759160 1.759092 0.000000 - 6 H 2.170461 1.089476 2.525934 2.526064 3.078121 - 7 H 2.170546 1.089602 3.078241 2.526032 2.526082 - 8 H 2.170544 1.089605 2.526151 3.078230 2.526012 - 6 7 8 - 6 H 0.000000 - 7 H 1.759069 0.000000 - 8 H 1.759031 1.759091 0.000000 - Stoichiometry C2H6 - Framework group C1[X(C2H6)] - Deg. of freedom 18 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.18D-11 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.761824 -0.000006 0.000017 - 2 6 0 0.761834 0.000016 -0.000026 - 3 1 0 -1.156465 0.985111 0.247101 - 4 1 0 -1.156469 -0.278528 -0.976666 - 5 1 0 -1.156426 -0.706602 0.729546 - 6 1 0 1.156384 0.706643 -0.729386 - 7 1 0 1.156452 -0.985066 -0.247258 - 8 1 0 1.156463 0.278379 0.976714 - --------------------------------------------------------------------- - Rotational constants (GHZ): 81.0264276 20.1068626 20.1066890 - Leave Link 202 at Thu May 23 00:28:00 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 100 were deleted. - There are 160 symmetry adapted cartesian basis functions of A symmetry. - There are 144 symmetry adapted basis functions of A symmetry. - 144 basis functions, 206 primitive gaussians, 160 cartesian basis functions - 9 alpha electrons 9 beta electrons - nuclear repulsion energy 42.3416221790 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 00:28:00 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 144 RedAO= T EigKep= 1.27D-03 NBF= 144 - NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 160 160 160 160 160 MxSgAt= 8 MxSgA2= 8. - Leave Link 302 at Thu May 23 00:28:00 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 00:28:01 2019, MaxMem= 671088640 cpu: 1.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-37949.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Thu May 23 00:28:01 2019, MaxMem= 671088640 cpu: 2.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=74267108. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 616530640 LenY= 616504599 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -79.8055450930888 - DIIS: error= 7.05D-09 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.8055450930888 IErMin= 1 ErrMin= 7.05D-09 - ErrMax= 7.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-15 BMatP= 2.13D-15 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.478 Goal= None Shift= 0.000 - RMSDP=3.85D-10 MaxDP=9.23D-09 OVMax= 2.10D-08 - - SCF Done: E(RM062X) = -79.8055450931 A.U. after 1 cycles - NFock= 1 Conv=0.39D-09 -V/T= 2.0066 - KE= 7.928189603340D+01 PE=-2.687442963944D+02 EE= 6.731523308893D+01 - Leave Link 502 at Thu May 23 00:28:02 2019, MaxMem= 671088640 cpu: 27.5 elap: 1.5 - (Enter /shared/centos7/gaussian/g16/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 144 - NBasis= 144 NAE= 9 NBE= 9 NFC= 0 NFV= 0 - NROrb= 144 NOA= 9 NOB= 9 NVA= 135 NVB= 135 - - **** Warning!!: The largest alpha MO coefficient is 0.10536758D+02 - - Leave Link 801 at Thu May 23 00:28:03 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l1101.exe) - Using compressed storage, NAtomX= 8. - Will process 9 centers per pass. - Leave Link 1101 at Thu May 23 00:28:03 2019, MaxMem= 671088640 cpu: 4.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Thu May 23 00:28:03 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 8. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 671087928. - G2DrvN: will do 9 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Thu May 23 00:28:14 2019, MaxMem= 671088640 cpu: 218.0 elap: 10.9 - (Enter /shared/centos7/gaussian/g16/l1002.exe) - Minotr: Closed shell wavefunction. - IDoAtm=11111111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - 2371 words used for storage of precomputed grid. - Keep R1 ints in memory in canonical form, NReq=74204641. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - MDV= 671088640 using IRadAn= 1. - Solving linear equations simultaneously, MaxMat= 0. - There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 24 vectors produced by pass 0 Test12= 4.50D-15 3.70D-09 XBig12= 1.06D+01 1.55D+00. - AX will form 24 AO Fock derivatives at one time. - 24 vectors produced by pass 1 Test12= 4.50D-15 3.70D-09 XBig12= 2.99D-01 1.31D-01. - 24 vectors produced by pass 2 Test12= 4.50D-15 3.70D-09 XBig12= 3.88D-03 2.20D-02. - 24 vectors produced by pass 3 Test12= 4.50D-15 3.70D-09 XBig12= 1.02D-05 6.21D-04. - 24 vectors produced by pass 4 Test12= 4.50D-15 3.70D-09 XBig12= 1.99D-08 3.71D-05. - 24 vectors produced by pass 5 Test12= 4.50D-15 3.70D-09 XBig12= 5.16D-11 2.02D-06. - 8 vectors produced by pass 6 Test12= 4.50D-15 3.70D-09 XBig12= 1.59D-13 1.01D-07. - 3 vectors produced by pass 7 Test12= 4.50D-15 3.70D-09 XBig12= 3.96D-16 5.50D-09. - InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 - Solved reduced A of dimension 155 with 27 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 26.78 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Thu May 23 00:28:29 2019, MaxMem= 671088640 cpu: 306.9 elap: 15.4 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -10.52142 -10.52104 -0.85025 -0.70126 -0.50339 - Alpha occ. eigenvalues -- -0.50337 -0.42781 -0.40316 -0.40313 - Alpha virt. eigenvalues -- 0.07520 0.11683 0.13808 0.13808 0.16221 - Alpha virt. eigenvalues -- 0.16222 0.24492 0.29338 0.31353 0.31355 - Alpha virt. eigenvalues -- 0.31595 0.31596 0.47923 0.47924 0.49905 - Alpha virt. eigenvalues -- 0.50250 0.53749 0.53752 0.54113 0.58981 - Alpha virt. eigenvalues -- 0.58982 0.66503 0.69026 0.82120 0.82121 - Alpha virt. eigenvalues -- 0.89770 0.96599 0.98785 0.98786 1.07528 - Alpha virt. eigenvalues -- 1.10043 1.10044 1.12128 1.12128 1.13069 - Alpha virt. eigenvalues -- 1.17633 1.20314 1.20316 1.28509 1.32370 - Alpha virt. eigenvalues -- 1.32372 1.40732 1.40733 1.42506 1.42507 - Alpha virt. eigenvalues -- 1.56586 1.58056 1.58062 1.61974 2.18192 - Alpha virt. eigenvalues -- 2.18198 2.27566 2.33398 2.33399 2.38171 - Alpha virt. eigenvalues -- 2.41005 2.57357 2.57358 2.60292 2.77936 - Alpha virt. eigenvalues -- 2.77938 2.78553 2.80557 2.87363 2.87367 - Alpha virt. eigenvalues -- 2.89714 2.94796 2.94797 2.98469 3.07216 - Alpha virt. eigenvalues -- 3.07217 3.10026 3.10028 3.12143 3.12148 - Alpha virt. eigenvalues -- 3.24675 3.24678 3.30129 3.33245 3.41880 - Alpha virt. eigenvalues -- 3.41882 3.44843 3.44895 3.44898 3.54707 - Alpha virt. eigenvalues -- 3.54737 3.54739 3.72126 3.72131 3.75950 - Alpha virt. eigenvalues -- 3.75951 3.76352 3.78935 3.88057 3.88060 - Alpha virt. eigenvalues -- 3.97496 3.98074 3.98075 4.00220 4.02952 - Alpha virt. eigenvalues -- 4.06812 4.06816 4.09504 4.21600 4.25468 - Alpha virt. eigenvalues -- 4.25468 4.27867 4.31813 4.31818 4.46331 - Alpha virt. eigenvalues -- 4.76439 4.76445 4.78844 4.78853 4.78991 - Alpha virt. eigenvalues -- 4.80563 4.81492 4.93617 4.93638 5.24420 - Alpha virt. eigenvalues -- 5.29323 5.29446 5.29688 5.29693 5.30157 - Alpha virt. eigenvalues -- 5.30164 5.37955 5.40473 5.40479 5.78967 - Alpha virt. eigenvalues -- 5.78974 5.82086 5.82089 13.19573 13.29096 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.896204 0.312542 0.403545 0.403546 0.403549 -0.037400 - 2 C 0.312542 4.896192 -0.037402 -0.037403 -0.037399 0.403558 - 3 H 0.403545 -0.037402 0.609452 -0.037236 -0.037225 -0.005538 - 4 H 0.403546 -0.037403 -0.037236 0.609461 -0.037234 -0.005535 - 5 H 0.403549 -0.037399 -0.037225 -0.037234 0.609436 0.007551 - 6 H -0.037400 0.403558 -0.005538 -0.005535 0.007551 0.609405 - 7 H -0.037402 0.403546 0.007551 -0.005539 -0.005534 -0.037231 - 8 H -0.037403 0.403547 -0.005535 0.007552 -0.005539 -0.037237 - 7 8 - 1 C -0.037402 -0.037403 - 2 C 0.403546 0.403547 - 3 H 0.007551 -0.005535 - 4 H -0.005539 0.007552 - 5 H -0.005534 -0.005539 - 6 H -0.037231 -0.037237 - 7 H 0.609458 -0.037233 - 8 H -0.037233 0.609466 - Mulliken charges: - 1 - 1 C -0.307180 - 2 C -0.307182 - 3 H 0.102388 - 4 H 0.102389 - 5 H 0.102395 - 6 H 0.102426 - 7 H 0.102383 - 8 H 0.102382 - Sum of Mulliken charges = -0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 C -0.000008 - 2 C 0.000008 - APT charges: - 1 - 1 C 0.069485 - 2 C 0.069446 - 3 H -0.023102 - 4 H -0.023164 - 5 H -0.023217 - 6 H -0.023198 - 7 H -0.023095 - 8 H -0.023155 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.000003 - 2 C -0.000003 - Electronic spatial extent (au): = 109.4477 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -15.6138 YY= -14.9383 ZZ= -14.9386 - XY= 0.0000 XZ= 0.0000 YZ= -0.0002 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.4503 YY= 0.2253 ZZ= 0.2250 - XY= 0.0000 XZ= 0.0000 YZ= -0.0002 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0004 YYY= 0.0004 ZZZ= -0.0000 XYY= 0.0001 - XXY= 0.0001 XXZ= -0.0001 XZZ= 0.0002 YZZ= -0.0001 - YYZ= -0.0002 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -95.8230 YYYY= -30.0922 ZZZZ= -30.0919 XXXY= 0.0003 - XXXZ= -0.0001 YYYX= -1.0552 YYYZ= -0.0005 ZZZX= 0.9589 - ZZZY= -0.0004 XXYY= -19.8171 XXZZ= -19.8174 YYZZ= -10.0308 - XXYZ= -0.0002 YYXZ= -0.9592 ZZXY= 1.0555 - N-N= 4.234162217902D+01 E-N=-2.687442970383D+02 KE= 7.928189603340D+01 - Exact polarizability: 29.008 -0.002 25.666 0.001 -0.013 25.665 - Approx polarizability: 29.346 -0.001 29.255 0.001 0.001 29.254 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu May 23 00:28:30 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral second derivatives. - Leave Link 701 at Thu May 23 00:28:30 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 00:28:30 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 00:28:49 2019, MaxMem= 671088640 cpu: 377.0 elap: 18.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 1.78694556D-05 1.37902232D-05-2.11740901D-05 - Polarizability= 2.90076052D+01-2.33494792D-03 2.56660205D+01 - 5.34428149D-04-1.27358916D-02 2.56646967D+01 - Full mass-weighted force constant matrix: - Low frequencies --- -40.2005 -22.8727 -0.0008 -0.0006 0.0005 10.4058 - Low frequencies --- 305.9487 821.7476 823.7229 - Diagonal vibrational polarizability: - 0.1575104 0.3953262 0.3960721 - Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering - activities (A**4/AMU), depolarization ratios for plane and unpolarized - incident light, reduced masses (AMU), force constants (mDyne/A), - and normal coordinates: - 1 2 3 - A A A - Frequencies -- 305.9483 821.7475 823.7229 - Red. masses -- 1.0078 1.0582 1.0582 - Frc consts -- 0.0556 0.4210 0.4231 - IR Inten -- 0.0002 3.8813 3.8640 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.00 -0.00 -0.00 -0.00 0.03 -0.04 0.00 -0.04 -0.03 - 2 6 0.00 -0.00 -0.00 -0.00 0.03 -0.04 0.00 -0.04 -0.03 - 3 1 0.00 -0.10 0.40 -0.16 -0.10 0.19 0.48 0.13 0.10 - 4 1 -0.00 0.39 -0.11 -0.34 -0.13 0.15 -0.38 0.17 0.07 - 5 1 -0.00 -0.29 -0.28 0.50 -0.07 0.14 -0.10 0.18 0.13 - 6 1 -0.00 -0.29 -0.28 0.50 -0.07 0.14 -0.10 0.18 0.13 - 7 1 0.00 -0.10 0.40 -0.16 -0.10 0.19 0.48 0.13 0.10 - 8 1 -0.00 0.39 -0.11 -0.34 -0.13 0.14 -0.38 0.17 0.07 - 4 5 6 - A A A - Frequencies -- 1020.5262 1221.0211 1221.7786 - Red. masses -- 3.1423 1.4678 1.4682 - Frc consts -- 1.9282 1.2893 1.2913 - IR Inten -- 0.0000 0.0000 0.0000 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.31 -0.00 0.00 0.00 -0.08 0.12 0.00 -0.12 -0.08 - 2 6 0.31 0.00 -0.00 -0.00 0.08 -0.12 -0.00 0.12 0.08 - 3 1 -0.37 -0.02 -0.00 0.16 0.08 -0.24 0.47 0.03 0.09 - 4 1 -0.37 0.00 0.02 0.33 0.18 -0.09 -0.37 0.18 -0.01 - 5 1 -0.37 0.01 -0.01 -0.49 0.00 -0.08 -0.10 0.19 0.17 - 6 1 0.37 -0.01 0.01 0.49 -0.00 0.08 0.10 -0.19 -0.17 - 7 1 0.37 0.02 0.00 -0.16 -0.08 0.24 -0.47 -0.03 -0.09 - 8 1 0.37 -0.00 -0.02 -0.33 -0.18 0.09 0.37 -0.18 0.01 - 7 8 9 - A A A - Frequencies -- 1406.7098 1424.9954 1507.4929 - Red. masses -- 1.1984 1.2739 1.0176 - Frc consts -- 1.3972 1.5241 1.3625 - IR Inten -- 1.3890 0.0000 0.0001 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.09 -0.00 -0.00 0.11 0.00 -0.00 -0.00 0.02 -0.01 - 2 6 -0.09 -0.00 0.00 -0.11 -0.00 0.00 0.00 -0.02 0.01 - 3 1 0.37 0.16 0.04 -0.36 -0.17 -0.04 0.18 -0.02 0.39 - 4 1 0.37 -0.04 -0.16 -0.37 0.04 0.17 0.11 -0.44 0.08 - 5 1 0.37 -0.11 0.12 -0.36 0.12 -0.13 -0.29 0.03 -0.13 - 6 1 0.37 -0.11 0.12 0.36 -0.12 0.13 0.29 -0.03 0.13 - 7 1 0.37 0.16 0.04 0.36 0.17 0.04 -0.18 0.02 -0.39 - 8 1 0.37 -0.04 -0.16 0.36 -0.04 -0.17 -0.11 0.44 -0.08 - 10 11 12 - A A A - Frequencies -- 1508.2892 1509.9012 1510.5268 - Red. masses -- 1.0175 1.0615 1.0614 - Frc consts -- 1.3638 1.4258 1.4269 - IR Inten -- 0.0022 9.2294 9.0313 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.00 0.01 0.02 0.00 -0.04 0.03 0.00 -0.03 -0.04 - 2 6 0.00 -0.01 -0.02 0.00 -0.04 0.03 0.00 -0.03 -0.04 - 3 1 0.23 0.16 -0.26 -0.16 0.01 -0.38 -0.17 -0.18 0.33 - 4 1 -0.27 -0.14 0.15 -0.06 0.49 -0.10 0.22 0.11 -0.15 - 5 1 0.04 -0.35 -0.32 0.22 0.01 0.17 -0.06 0.39 0.33 - 6 1 -0.04 0.36 0.33 0.22 0.00 0.17 -0.05 0.37 0.32 - 7 1 -0.23 -0.16 0.27 -0.16 0.01 -0.38 -0.16 -0.17 0.32 - 8 1 0.27 0.15 -0.16 -0.06 0.48 -0.10 0.21 0.10 -0.15 - 13 14 15 - A A A - Frequencies -- 3066.7013 3068.8493 3122.1812 - Red. masses -- 1.0367 1.0340 1.1019 - Frc consts -- 5.7443 5.7377 6.3286 - IR Inten -- 0.2872 48.2208 0.0005 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.04 -0.00 -0.00 0.03 0.00 -0.00 -0.00 -0.05 -0.04 - 2 6 -0.03 0.00 -0.00 0.04 -0.00 0.00 0.00 0.05 0.04 - 3 1 -0.15 0.40 0.10 -0.13 0.34 0.09 -0.19 0.49 0.12 - 4 1 -0.15 -0.11 -0.39 -0.13 -0.10 -0.34 0.16 0.10 0.40 - 5 1 -0.15 -0.29 0.30 -0.13 -0.25 0.25 0.04 0.06 -0.08 - 6 1 0.13 0.24 -0.25 -0.15 -0.28 0.29 -0.04 -0.05 0.08 - 7 1 0.13 -0.34 -0.09 -0.15 0.40 0.10 0.19 -0.49 -0.12 - 8 1 0.13 0.10 0.34 -0.15 -0.11 -0.40 -0.16 -0.10 -0.40 - 16 17 18 - A A A - Frequencies -- 3122.4891 3145.6058 3145.8564 - Red. masses -- 1.1019 1.1029 1.1029 - Frc consts -- 6.3299 6.4297 6.4307 - IR Inten -- 0.0120 49.5117 48.9969 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.00 0.04 -0.05 -0.00 -0.06 -0.03 -0.00 0.03 -0.06 - 2 6 -0.00 -0.04 0.05 -0.00 -0.06 -0.03 0.00 0.03 -0.06 - 3 1 0.07 -0.18 -0.06 -0.20 0.50 0.12 0.05 -0.13 -0.05 - 4 1 0.13 0.11 0.33 0.15 0.10 0.37 0.14 0.11 0.36 - 5 1 -0.20 -0.37 0.38 0.05 0.08 -0.11 -0.20 -0.36 0.36 - 6 1 0.20 0.37 -0.37 0.05 0.09 -0.11 -0.20 -0.37 0.38 - 7 1 -0.07 0.17 0.06 -0.20 0.50 0.12 0.06 -0.14 -0.05 - 8 1 -0.13 -0.10 -0.32 0.15 0.09 0.37 0.15 0.11 0.36 - - ------------------- - - Thermochemistry - - ------------------- - Temperature 298.150 Kelvin. Pressure 1.00000 Atm. - Atom 1 has atomic number 6 and mass 12.00000 - Atom 2 has atomic number 6 and mass 12.00000 - Atom 3 has atomic number 1 and mass 1.00783 - Atom 4 has atomic number 1 and mass 1.00783 - Atom 5 has atomic number 1 and mass 1.00783 - Atom 6 has atomic number 1 and mass 1.00783 - Atom 7 has atomic number 1 and mass 1.00783 - Atom 8 has atomic number 1 and mass 1.00783 - Molecular mass: 30.04695 amu. - Principal axes and moments of inertia in atomic units: - 1 2 3 - Eigenvalues -- 22.27349 89.75747 89.75825 - X 1.00000 -0.00001 0.00001 - Y 0.00001 1.00000 0.00001 - Z -0.00001 -0.00001 1.00000 - This molecule is an asymmetric top. - Rotational symmetry number 1. - Rotational temperatures (Kelvin) 3.88866 0.96498 0.96497 - Rotational constants (GHZ): 81.02643 20.10686 20.10669 - Zero-point vibrational energy 197110.7 (Joules/Mol) - 47.11060 (Kcal/Mol) - Warning -- explicit consideration of 1 degrees of freedom as - vibrations may cause significant error - Vibrational temperatures: 440.19 1182.31 1185.15 1468.31 1756.78 - (Kelvin) 1757.87 2023.94 2050.25 2168.95 2170.09 - 2172.41 2173.31 4412.30 4415.39 4492.12 - 4492.57 4525.83 4526.19 - - Zero-point correction= 0.075076 (Hartree/Particle) - Thermal correction to Energy= 0.078563 - Thermal correction to Enthalpy= 0.079507 - Thermal correction to Gibbs Free Energy= 0.051968 - Sum of electronic and zero-point Energies= -79.730470 - Sum of electronic and thermal Energies= -79.726982 - Sum of electronic and thermal Enthalpies= -79.726038 - Sum of electronic and thermal Free Energies= -79.753577 - - E (Thermal) CV S - KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin - Total 49.299 10.082 57.961 - Electronic 0.000 0.000 0.000 - Translational 0.889 2.981 36.134 - Rotational 0.889 2.981 19.823 - Vibrational 47.521 4.120 2.004 - Vibration 1 0.696 1.662 1.384 - Q Log10(Q) Ln(Q) - Total Bot 0.124893D-23 -23.903461 -55.039753 - Total V=0 0.425451D+11 10.628849 24.473830 - Vib (Bot) 0.402321D-34 -34.395428 -79.198399 - Vib (Bot) 1 0.619500D+00 -0.207958 -0.478842 - Vib (V=0) 0.137051D+01 0.136883 0.315184 - Vib (V=0) 1 0.129610D+01 0.112640 0.259362 - Electronic 0.100000D+01 0.000000 0.000000 - Translational 0.647373D+07 6.811154 15.683263 - Rotational 0.479526D+04 3.680812 8.475383 - - Gaussian input prepared by AS - E - IR Spectrum - - 333 33 111 11 1 1 - 111 00 555 44 2 0 88 3 - 442 66 110 20 2 2 22 0 - 662 97 107 57 1 1 42 6 - - XX XX XX X XX - XX X XX XX - XX X XX - XX X XX - XX X - XX X - XX X - XX X - XX X - XX X - XX X - XX X - XX X - XX X - XX X - XX X - XX X - XX X - XX X - XX - - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000036136 0.000006906 0.000003515 - 2 6 0.000006181 -0.000060717 -0.000040224 - 3 1 0.000001227 0.000000477 -0.000016099 - 4 1 0.000001534 -0.000008260 0.000003996 - 5 1 -0.000009160 0.000001685 0.000006782 - 6 1 0.000035991 0.000051170 0.000033820 - 7 1 0.000001157 -0.000002733 0.000012091 - 8 1 -0.000000794 0.000011473 -0.000003881 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000060717 RMS 0.000022866 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.482599D+00 - 2 0.800045D-03 0.575675D+00 - 3 -0.160866D-02 -0.648636D-04 0.575573D+00 - 4 -0.208227D+00 0.103076D-02 -0.229004D-02 0.482593D+00 - 5 0.102793D-02 -0.797406D-01 -0.332716D-04 0.873178D-03 0.575798D+00 - 6 -0.229148D-02 -0.358657D-04 -0.797422D-01 -0.156279D-02 0.490824D-04 - 7 -0.819268D-01 -0.972043D-02 0.900268D-01 -0.134660D-01 -0.350286D-02 - 8 -0.986186D-02 -0.509267D-01 0.247828D-01 0.202692D-03 -0.443168D-03 - 9 0.913384D-01 0.247990D-01 -0.278539D+00 -0.114264D-02 -0.397591D-03 - 10 -0.760543D-01 0.765721D-01 -0.340688D-01 -0.124034D-01 0.304292D-01 - 11 0.777801D-01 -0.247569D+00 0.887393D-01 -0.644173D-03 0.193231D-02 - 12 -0.346012D-01 0.886968D-01 -0.876814D-01 0.119235D-03 -0.624260D-03 - 13 -0.777545D-01 -0.690297D-01 -0.513224D-01 -0.127631D-01 -0.265773D-01 - 14 -0.700707D-01 -0.200714D+00 -0.113478D+00 0.765265D-03 0.178610D-02 - 15 -0.520838D-01 -0.113448D+00 -0.132846D+00 0.269835D-03 0.107269D-02 - 16 -0.127658D-01 -0.265780D-01 -0.197991D-01 -0.777591D-01 -0.690877D-01 - 17 0.765354D-03 0.178682D-02 0.172299D-02 -0.701282D-01 -0.200801D+00 - 18 0.271691D-03 0.107421D-02 0.263084D-03 -0.521439D-01 -0.113565D+00 - 19 -0.134667D-01 -0.350557D-02 0.325998D-01 -0.819225D-01 -0.973471D-02 - 20 0.203697D-03 -0.443183D-03 -0.591009D-03 -0.987828D-02 -0.509349D-01 - 21 -0.114238D-02 -0.398172D-03 0.320966D-02 0.913360D-01 0.248310D-01 - 22 -0.124038D-01 0.304308D-01 -0.135377D-01 -0.760512D-01 0.765723D-01 - 23 -0.644542D-03 0.193254D-02 -0.107753D-02 0.777787D-01 -0.247597D+00 - 24 0.117428D-03 -0.623030D-03 -0.237190D-03 -0.345857D-01 0.886669D-01 - 6 7 8 9 10 - 6 0.575638D+00 - 7 0.325991D-01 0.920788D-01 - 8 -0.590178D-03 0.107226D-01 0.496230D-01 - 9 0.321008D-02 -0.998754D-01 -0.272891D-01 0.300164D+00 - 10 -0.135400D-01 0.356351D-02 -0.111397D-01 0.360625D-02 0.856079D-01 - 11 -0.107759D-02 -0.483427D-04 -0.219926D-02 0.533466D-03 -0.852118D-01 - 12 -0.236504D-03 -0.106576D-01 0.267430D-01 -0.110335D-01 0.380142D-01 - 13 -0.197951D-01 0.372260D-02 0.100653D-01 0.593608D-02 0.329166D-02 - 14 0.172223D-02 0.237211D-02 0.304364D-02 0.254610D-02 -0.955285D-02 - 15 0.261641D-03 -0.107199D-01 -0.234681D-01 -0.163438D-01 0.558167D-02 - 16 -0.513819D-01 0.149671D-02 -0.113284D-03 0.537098D-03 0.151637D-02 - 17 -0.113594D+00 -0.468242D-03 -0.829523D-04 0.167295D-03 -0.413061D-03 - 18 -0.132933D+00 -0.257693D-03 0.464131D-03 0.511430D-03 -0.317303D-03 - 19 0.900259D-01 -0.696966D-02 0.149048D-03 -0.951070D-03 0.150165D-02 - 20 0.248188D-01 0.149688D-03 0.910660D-03 -0.830802D-04 -0.246558D-04 - 21 -0.278544D+00 -0.950988D-03 -0.828459D-04 0.168157D-02 0.551148D-03 - 22 -0.340538D-01 0.150081D-02 -0.248019D-04 0.551224D-03 -0.702345D-02 - 23 0.887078D-01 0.495452D-03 0.748455D-04 -0.276087D-03 -0.659239D-03 - 24 -0.876535D-01 -0.164367D-03 -0.559728D-03 0.349408D-03 0.172740D-03 - 11 12 13 14 15 - 11 0.266086D+00 - 12 -0.976649D-01 0.900909D-01 - 13 0.782614D-02 0.732823D-02 0.874812D-01 - 14 -0.205624D-01 -0.165022D-01 0.766507D-01 0.214468D+00 - 15 0.101016D-01 0.769307D-02 0.571881D-01 0.124915D+00 0.139748D+00 - 16 0.461672D-03 -0.212173D-03 -0.699059D-02 0.716649D-03 0.339170D-03 - 17 0.636837D-03 0.230516D-03 0.716687D-03 0.142451D-02 0.399411D-03 - 18 -0.366987D-04 -0.228549D-03 0.340060D-03 0.399600D-03 0.120516D-02 - 19 0.495397D-03 -0.164311D-03 0.149571D-02 -0.468251D-03 -0.257828D-03 - 20 0.752667D-04 -0.559814D-03 -0.113187D-03 -0.833202D-04 0.464086D-03 - 21 -0.276274D-03 0.349893D-03 0.537029D-03 0.167175D-03 0.511009D-03 - 22 -0.658922D-03 0.173549D-03 0.151696D-02 -0.412955D-03 -0.317251D-03 - 23 0.160025D-02 -0.319140D-03 0.461454D-03 0.637519D-03 -0.366462D-04 - 24 -0.318914D-03 0.104608D-02 -0.212091D-03 0.230518D-03 -0.228242D-03 - 16 17 18 19 20 - 16 0.874871D-01 - 17 0.767073D-01 0.214550D+00 - 18 0.572464D-01 0.125031D+00 0.139838D+00 - 19 0.372318D-02 0.237423D-02 -0.107204D-01 0.920750D-01 - 20 0.100661D-01 0.304861D-02 -0.234676D-01 0.107368D-01 0.496303D-01 - 21 0.593947D-02 0.255051D-02 -0.163495D-01 -0.998743D-01 -0.273259D-01 - 22 0.329213D-02 -0.955411D-02 0.558113D-02 0.356324D-02 -0.111401D-01 - 23 0.782731D-02 -0.205621D-01 0.101002D-01 -0.469348D-04 -0.220344D-02 - 24 0.733101D-02 -0.165072D-01 0.769364D-02 -0.106577D-01 0.267445D-01 - 21 22 23 24 - 21 0.300170D+00 - 22 0.360401D-02 0.856054D-01 - 23 0.534512D-03 -0.852122D-01 0.266117D+00 - 24 -0.110288D-01 0.379988D-01 -0.976331D-01 0.900585D-01 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.297539D+00 - 2 0.554757D-02 0.343250D+00 - 3 0.555186D-02 0.288625D-02 0.343313D+00 - 4 0.555958D-02 0.287261D-02 0.288210D-02 0.343237D+00 - 5 0.555862D-02 0.519440D-03 0.522820D-03 -0.111920D-02 0.343462D+00 - 6 0.554755D-02 -0.111626D-02 0.527946D-03 0.519254D-03 0.287241D-02 - 7 0.555208D-02 0.527710D-03 -0.111503D-02 0.523091D-03 0.288129D-02 - 8 0.154126D-01 0.578809D-03 -0.563439D-02 -0.562362D-02 -0.950382D-03 - 9 0.154154D-01 -0.562131D-02 0.595659D-03 -0.561351D-02 -0.953471D-03 - 10 0.154119D-01 -0.559977D-02 -0.559820D-02 0.608972D-03 0.365693D-02 - 11 -0.163792D-01 0.552129D-02 0.550114D-02 0.314054D-03 0.251865D-03 - 12 -0.163834D-01 0.547819D-02 0.313462D-03 0.548491D-02 -0.105764D-02 - 13 -0.163817D-01 0.311108D-03 0.549104D-02 0.549636D-02 -0.105759D-02 - 14 0.154135D-01 -0.968527D-03 -0.968039D-03 0.365750D-02 0.608573D-03 - 15 0.154142D-01 0.371082D-02 -0.958451D-03 -0.949534D-03 -0.562317D-02 - 16 0.154163D-01 -0.962086D-03 0.370206D-02 -0.954418D-03 -0.561301D-02 - 17 -0.163845D-01 -0.107072D-02 0.252737D-03 -0.105821D-02 0.548482D-02 - 18 -0.163831D-01 0.252841D-03 -0.106963D-02 -0.105742D-02 0.549556D-02 - 19 -0.163796D-01 -0.107408D-02 -0.106994D-02 0.251777D-03 0.313889D-03 - 20 -0.275185D-05 0.477873D-03 -0.407621D-02 0.358243D-02 0.471660D-03 - 21 0.000000D+00 -0.117947D-04 -0.309967D-02 0.310006D-02 -0.309964D-02 - 22 -0.315043D-05 -0.501176D-03 -0.359087D-02 0.406236D-02 0.406353D-02 - 23 0.000000D+00 0.407683D-02 -0.500186D-03 -0.358175D-02 -0.490549D-03 - 24 0.174300D-05 0.358717D-02 0.476346D-03 -0.406412D-02 -0.406185D-02 - 25 0.000000D+00 0.309779D-02 -0.148458D-04 -0.310182D-02 0.310132D-02 - 26 0.000000D+00 -0.308074D-02 0.308733D-02 0.110941D-04 -0.105794D-04 - 27 0.142858D-05 -0.357040D-02 0.406386D-02 -0.471274D-03 -0.358188D-02 - 28 -0.111604D-05 -0.405979D-02 0.357267D-02 0.491023D-03 0.358129D-02 - 6 7 8 9 10 - 6 0.343263D+00 - 7 0.288605D-02 0.343306D+00 - 8 0.371068D-02 -0.957652D-03 0.101734D+00 - 9 -0.962869D-03 0.370196D-02 -0.201345D-01 0.101608D+00 - 10 -0.967877D-03 -0.968921D-03 -0.200952D-01 -0.200644D-01 0.101424D+00 - 11 -0.107370D-02 -0.107031D-02 -0.396545D-01 -0.395968D-01 0.139612D-01 - 12 -0.107099D-02 0.252782D-03 -0.396753D-01 0.139634D-01 -0.395437D-01 - 13 0.252885D-03 -0.106913D-02 0.139612D-01 -0.396274D-01 -0.395346D-01 - 14 -0.560093D-02 -0.559906D-02 -0.716096D-02 -0.718322D-02 0.173381D-01 - 15 0.577999D-03 -0.563411D-02 0.172488D-01 -0.714288D-02 -0.715937D-02 - 16 -0.562068D-02 0.594898D-03 -0.714109D-02 0.172971D-01 -0.718465D-02 - 17 0.547993D-02 0.313206D-03 -0.379991D-02 0.446252D-02 -0.382010D-02 - 18 0.310987D-03 0.549244D-02 0.446289D-02 -0.380793D-02 -0.381430D-02 - 19 0.552093D-02 0.550100D-02 -0.379468D-02 -0.381109D-02 0.445127D-02 - 20 0.357097D-02 -0.406412D-02 0.198360D-02 -0.667382D-02 0.467425D-02 - 21 0.114035D-04 0.309965D-02 0.640061D-05 -0.268336D-02 0.266167D-02 - 22 -0.358705D-02 -0.475937D-03 -0.198936D-02 -0.468975D-02 0.667654D-02 - 23 0.406031D-02 -0.357282D-02 0.667512D-02 -0.199306D-02 -0.466988D-02 - 24 0.500745D-03 0.359095D-02 0.469792D-02 0.199740D-02 -0.668246D-02 - 25 -0.309771D-02 0.153616D-04 0.270216D-02 -0.898690D-05 -0.266758D-02 - 26 0.308122D-02 -0.308752D-02 -0.271763D-02 0.269887D-02 0.148910D-04 - 27 -0.478345D-03 0.407626D-02 -0.469483D-02 0.668932D-02 -0.199769D-02 - 28 -0.407680D-02 0.500669D-03 -0.669060D-02 0.468294D-02 0.201719D-02 - 11 12 13 14 15 - 11 0.512004D-01 - 12 0.910411D-02 0.512043D-01 - 13 0.908541D-02 0.904784D-02 0.511626D-01 - 14 0.445170D-02 -0.381957D-02 -0.381500D-02 0.101429D+00 - 15 -0.379409D-02 -0.380078D-02 0.446293D-02 -0.200942D-01 0.101739D+00 - 16 -0.381224D-02 0.446263D-02 -0.380721D-02 -0.200657D-01 -0.201342D-01 - 17 0.230698D-03 0.289540D-02 0.230136D-03 -0.395448D-01 -0.396766D-01 - 18 0.232623D-03 0.229913D-03 0.289514D-02 -0.395355D-01 0.139603D-01 - 19 0.288898D-02 0.231002D-03 0.232356D-03 0.139600D-01 -0.396554D-01 - 20 -0.575654D-02 0.503711D-02 0.735398D-03 0.199715D-02 0.469498D-02 - 21 -0.649128D-02 0.649901D-02 0.780702D-05 -0.266172D-02 -0.673442D-05 - 22 -0.503165D-02 0.576111D-02 -0.727656D-03 0.668257D-02 -0.469794D-02 - 23 0.575341D-02 -0.735611D-03 -0.503062D-02 -0.201787D-02 0.669064D-02 - 24 0.501867D-02 0.726287D-03 -0.575822D-02 -0.667674D-02 0.198893D-02 - 25 0.647830D-02 -0.116179D-04 -0.649368D-02 0.266755D-02 -0.270228D-02 - 26 0.704778D-05 -0.649177D-02 0.648936D-02 -0.154344D-04 0.271755D-02 - 27 -0.727689D-03 -0.502987D-02 0.576177D-02 -0.467430D-02 -0.198416D-02 - 28 0.731938D-03 -0.576778D-02 0.502630D-02 0.466999D-02 -0.667537D-02 - 16 17 18 19 20 - 16 0.101612D+00 - 17 0.139625D-01 0.512047D-01 - 18 -0.396294D-01 0.904828D-02 0.511642D-01 - 19 -0.395961D-01 0.910433D-02 0.908572D-02 0.511990D-01 - 20 -0.668978D-02 0.503058D-02 -0.576131D-02 0.727654D-03 0.144586D-01 - 21 0.268345D-02 -0.649925D-02 -0.768519D-05 0.649174D-02 0.358332D-02 - 22 -0.199826D-02 -0.726279D-03 0.575880D-02 -0.501870D-02 0.400413D-02 - 23 -0.468322D-02 0.576866D-02 -0.502599D-02 -0.731893D-03 0.401210D-02 - 24 0.469001D-02 -0.576117D-02 0.727634D-03 0.503220D-02 -0.686313D-02 - 25 0.830119D-05 0.118034D-04 0.649412D-02 -0.647825D-02 -0.644232D-02 - 26 -0.269921D-02 0.649250D-02 -0.648908D-02 -0.684144D-05 0.359771D-02 - 27 0.667402D-02 -0.503733D-02 -0.735453D-03 0.575725D-02 -0.727752D-02 - 28 0.199231D-02 0.735639D-03 0.503103D-02 -0.575320D-02 -0.685671D-02 - 21 22 23 24 25 - 21 0.136104D-01 - 22 0.358825D-02 0.144497D-01 - 23 -0.643880D-02 -0.686269D-02 0.144490D-01 - 24 0.358832D-02 -0.727856D-02 0.399815D-02 0.144496D-01 - 25 -0.643387D-02 0.358283D-02 0.357426D-02 0.358271D-02 0.135994D-01 - 26 -0.644354D-02 -0.644720D-02 0.359403D-02 -0.644722D-02 -0.645089D-02 - 27 0.358358D-02 -0.686308D-02 -0.685688D-02 0.400422D-02 -0.644244D-02 - 28 -0.643861D-02 0.399831D-02 -0.728076D-02 -0.686266D-02 0.357426D-02 - 26 27 28 - 26 0.136388D-01 - 27 0.359751D-02 0.144586D-01 - 28 0.359384D-02 0.401194D-02 0.144489D-01 - Leave Link 716 at Thu May 23 00:28:50 2019, MaxMem= 671088640 cpu: 6.7 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.000070916 RMS 0.000016962 - Search for a local minimum. - Step number 1 out of a maximum of 2 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- 0.00219 0.04416 0.04426 0.04645 0.04648 - Eigenvalues --- 0.11880 0.12191 0.12228 0.12300 0.17576 - Eigenvalues --- 0.17596 0.31243 0.33995 0.34000 0.34248 - Eigenvalues --- 0.34254 0.35058 0.35237 - Angle between quadratic step and forces= 58.36 degrees. - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.00009959 RMS(Int)= 0.00000000 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.35D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.87930 0.00004 0.00000 0.00012 0.00012 2.87942 - R2 2.05906 -0.00002 0.00000 -0.00004 -0.00004 2.05902 - R3 2.05905 -0.00001 0.00000 -0.00003 -0.00003 2.05902 - R4 2.05902 -0.00000 0.00000 -0.00000 -0.00000 2.05902 - R5 2.05881 0.00007 0.00000 0.00021 0.00021 2.05902 - R6 2.05905 -0.00001 0.00000 -0.00003 -0.00003 2.05902 - R7 2.05905 -0.00001 0.00000 -0.00004 -0.00004 2.05902 - A1 1.94140 0.00000 0.00000 0.00001 0.00001 1.94141 - A2 1.94139 0.00000 0.00000 0.00001 0.00001 1.94140 - A3 1.94141 0.00001 0.00000 0.00004 0.00004 1.94145 - A4 1.87883 -0.00000 0.00000 -0.00000 -0.00000 1.87883 - A5 1.87896 -0.00001 0.00000 -0.00007 -0.00007 1.87889 - A6 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87886 - A7 1.94140 0.00001 0.00000 0.00006 0.00006 1.94145 - A8 1.94138 0.00001 0.00000 0.00003 0.00003 1.94141 - A9 1.94137 0.00000 0.00000 0.00003 0.00003 1.94141 - A10 1.87897 -0.00001 0.00000 -0.00008 -0.00008 1.87889 - A11 1.87891 -0.00001 0.00000 -0.00004 -0.00004 1.87886 - A12 1.87884 -0.00000 0.00000 -0.00001 -0.00001 1.87883 - D1 -1.04696 -0.00000 0.00000 -0.00019 -0.00019 -1.04715 - D2 -3.14144 -0.00000 0.00000 -0.00015 -0.00015 3.14159 - D3 1.04744 -0.00000 0.00000 -0.00018 -0.00018 1.04725 - D4 1.04736 -0.00000 0.00000 -0.00017 -0.00017 1.04719 - D5 -1.04712 -0.00000 0.00000 -0.00013 -0.00013 -1.04725 - D6 -3.14143 -0.00000 0.00000 -0.00017 -0.00017 3.14159 - D7 -3.14146 0.00000 0.00000 -0.00014 -0.00014 3.14159 - D8 1.04725 0.00000 0.00000 -0.00010 -0.00010 1.04715 - D9 -1.04706 0.00000 0.00000 -0.00013 -0.00013 -1.04719 - Item Value Threshold Converged? - Maximum Force 0.000071 0.000450 YES - RMS Force 0.000017 0.000300 YES - Maximum Displacement 0.000235 0.001800 YES - RMS Displacement 0.000100 0.001200 YES - Predicted change in Energy=-1.282638D-08 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5237 -DE/DX = 0.0 ! - ! R2 R(1,3) 1.0896 -DE/DX = 0.0 ! - ! R3 R(1,4) 1.0896 -DE/DX = 0.0 ! - ! R4 R(1,5) 1.0896 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0895 -DE/DX = 0.0001 ! - ! R6 R(2,7) 1.0896 -DE/DX = 0.0 ! - ! R7 R(2,8) 1.0896 -DE/DX = 0.0 ! - ! A1 A(2,1,3) 111.2341 -DE/DX = 0.0 ! - ! A2 A(2,1,4) 111.2336 -DE/DX = 0.0 ! - ! A3 A(2,1,5) 111.2345 -DE/DX = 0.0 ! - ! A4 A(3,1,4) 107.6492 -DE/DX = 0.0 ! - ! A5 A(3,1,5) 107.6566 -DE/DX = 0.0 ! - ! A6 A(4,1,5) 107.6511 -DE/DX = 0.0 ! - ! A7 A(1,2,6) 111.2338 -DE/DX = 0.0 ! - ! A8 A(1,2,7) 111.2329 -DE/DX = 0.0 ! - ! A9 A(1,2,8) 111.2326 -DE/DX = 0.0 ! - ! A10 A(6,2,7) 107.657 -DE/DX = 0.0 ! - ! A11 A(6,2,8) 107.6534 -DE/DX = 0.0 ! - ! A12 A(7,2,8) 107.6496 -DE/DX = 0.0 ! - ! D1 D(3,1,2,6) -59.9864 -DE/DX = 0.0 ! - ! D2 D(3,1,2,7) 180.0086 -DE/DX = 0.0 ! - ! D3 D(3,1,2,8) 60.0138 -DE/DX = 0.0 ! - ! D4 D(4,1,2,6) 60.0094 -DE/DX = 0.0 ! - ! D5 D(4,1,2,7) -59.9956 -DE/DX = 0.0 ! - ! D6 D(4,1,2,8) 180.0096 -DE/DX = 0.0 ! - ! D7 D(5,1,2,6) 180.0078 -DE/DX = 0.0 ! - ! D8 D(5,1,2,7) 60.0028 -DE/DX = 0.0 ! - ! D9 D(5,1,2,8) -59.992 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 00:28:50 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l9999.exe) - - ---------------------------------------------------------------------- - - Electric dipole moment (input orientation): - (Debye = 10**-18 statcoulomb cm , SI units = C m) - (au) (Debye) (10**-30 SI) - Tot 0.309488D-04 0.786641D-04 0.262395D-03 - x 0.178574D-04 0.453890D-04 0.151401D-03 - y 0.227083D-04 0.577187D-04 0.192529D-03 - z 0.111030D-04 0.282211D-04 0.941354D-04 - - Dipole polarizability, Alpha (input orientation). - (esu units = cm**3 , SI units = C**2 m**2 J**-1) - Alpha(0;0): - (au) (10**-24 esu) (10**-40 SI) - iso 0.267794D+02 0.396830D+01 0.441533D+01 - aniso 0.334232D+01 0.495281D+00 0.551074D+00 - xx 0.290064D+02 0.429830D+01 0.478251D+01 - yx -0.278634D-01 -0.412893D-02 -0.459406D-02 - yy 0.256684D+02 0.380366D+01 0.423214D+01 - zx 0.574111D-01 0.850744D-02 0.946581D-02 - zy 0.119667D-01 0.177328D-02 0.197304D-02 - zz 0.256635D+02 0.380295D+01 0.423135D+01 - - ---------------------------------------------------------------------- - - Dipole orientation: - 6 -1.08567608 0.47139693 -0.81739054 - 6 1.06528481 -0.47710985 0.84515248 - 1 -2.70505763 -0.79786494 -0.73794126 - 1 -1.72375758 2.33563563 -0.21977475 - 1 -0.49958030 0.61353321 -2.78610992 - 1 0.47914954 -0.61947001 2.81362388 - 1 2.68453025 0.79231940 0.76589809 - 1 1.70355631 -2.34121874 0.24731147 - - Electric dipole moment (dipole orientation): - (Debye = 10**-18 statcoulomb cm , SI units = C m) - (au) (Debye) (10**-30 SI) - Tot 0.309488D-04 0.786641D-04 0.262395D-03 - x 0.000000D+00 0.000000D+00 0.000000D+00 - y 0.000000D+00 0.000000D+00 0.000000D+00 - z 0.309488D-04 0.786641D-04 0.262395D-03 - - Dipole polarizability, Alpha (dipole orientation). - (esu units = cm**3 , SI units = C**2 m**2 J**-1) - Alpha(0;0): - (au) (10**-24 esu) (10**-40 SI) - iso 0.267794D+02 0.396830D+01 0.441533D+01 - aniso 0.334232D+01 0.495281D+00 0.551074D+00 - xx 0.275368D+02 0.408053D+01 0.454020D+01 - yx -0.825592D+00 -0.122340D+00 -0.136122D+00 - yy 0.260160D+02 0.385517D+01 0.428946D+01 - zx 0.143471D+01 0.212602D+00 0.236552D+00 - zy -0.636754D+00 -0.943573D-01 -0.104987D+00 - zz 0.267855D+02 0.396921D+01 0.441634D+01 - - ---------------------------------------------------------------------- - - Test job not archived. - 1\1\GINC-C0324\Freq\RM062X\CC-pVTZ\C2H6\HARMS.N\23-May-2019\0\\#P Geom - =AllCheck Guess=TCheck SCRF=Check Test GenChk RM062X/CC-pVTZ Freq\\Gau - ssian input prepared by ASE\\0,1\C,-0.7610477256,0.0122491303,-0.00671 - 5747\C,0.762319703,0.0000670336,0.0204305431\H,-1.174479947,-0.0954310 - 575,0.995644144\H,-1.140879501,0.9451319259,-0.4222737115\H,-1.1514455 - 479,-0.8033819529,-0.6146097739\H,1.1526629476,0.8155368095,0.62837648 - 16\H,1.1757294497,0.1078988113,-0.9819157801\H,1.1421372141,-0.9328930 - 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1295,-0.00031725,0.00329213,-0.00955411,0.00558113,0.00356324,-0.01114 - 010,0.00360401,0.08560538,-0.00064454,0.00193254,-0.00107753,0.0777787 - 2,-0.24759658,0.08870776,0.00049545,0.00007485,-0.00027609,-0.00065924 - ,0.00160025,-0.00031914,0.00046145,0.00063752,-0.00003665,0.00782731,- - 0.02056212,0.01010023,-0.00004693,-0.00220344,0.00053451,-0.08521222,0 - .26611699,0.00011743,-0.00062303,-0.00023719,-0.03458574,0.08866691,-0 - .08765345,-0.00016437,-0.00055973,0.00034941,0.00017274,-0.00031891,0. - 00104608,-0.00021209,0.00023052,-0.00022824,0.00733101,-0.01650721,0.0 - 0769364,-0.01065774,0.02674454,-0.01102878,0.03799876,-0.09763310,0.09 - 005853\\0.00003614,-0.00000691,-0.00000351,-0.00000618,0.00006072,0.00 - 004022,-0.00000123,-0.00000048,0.00001610,-0.00000153,0.00000826,-0.00 - 000400,0.00000916,-0.00000168,-0.00000678,-0.00003599,-0.00005117,-0.0 - 0003382,-0.00000116,0.00000273,-0.00001209,0.00000079,-0.00001147,0.00 - 000388\\\@ - - - I CLAIM NOT TO HAVE CONTROLLED EVENTS, - BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. - - A. LINCOLN - Job cpu time: 0 days 0 hours 16 minutes 12.8 seconds. - Elapsed time: 0 days 0 hours 0 minutes 49.4 seconds. - File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 32 Scr= 32 - Normal termination of Gaussian 16 at Thu May 23 00:28:50 2019. diff --git a/test/bin/log-files/C[CH2]_0.log b/test/bin/log-files/C[CH2]_0.log deleted file mode 100644 index 8797e38a..00000000 --- a/test/bin/log-files/C[CH2]_0.log +++ /dev/null @@ -1,8480 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /shared/centos7/gaussian/g16/l1.exe "/scratch/harms.n/gauss_scrdir/Gau-20427.inp" -scrdir="/scratch/harms.n/gauss_scrdir/" - Entering Link 1 = /shared/centos7/gaussian/g16/l1.exe PID= 20428. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, - Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision A.03, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. - - ****************************************** - Gaussian 16: EM64L-G16RevA.03 25-Dec-2016 - 22-May-2019 - ****************************************** - %nprocshared=20 - Will use up to 20 processors via shared memory. - %mem=5GB - ---------------------------------------------------------------------- - #p m062x/cc-pVTZ opt=(calcfc,maxcycles=900) freq IOP(7/33=1,2/16=3) sc - f=(maxcycle=900) - ---------------------------------------------------------------------- - 1/6=900,10=4,18=20,19=15,26=3,38=1/1,3; - 2/9=110,12=2,16=3,17=6,18=5,40=1/2; - 3/5=16,6=1,11=2,25=1,30=1,71=2,74=-55,140=1/1,2,3; - 4//1; - 5/5=2,7=900,38=5/2; - 8/6=4,10=90,11=11/1; - 11/6=1,8=1,9=11,15=111,16=1/1,2,10; - 10/6=1,13=1/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/10=1,18=20,25=1,33=1/1,2,3,16; - 1/6=900,10=4,18=20,19=15,26=3/3(2); - 2/9=110,16=3/2; - 99//99; - 2/9=110,16=3/2; - 3/5=16,6=1,11=2,25=1,30=1,71=1,74=-55/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=900,38=5/2; - 7/33=1/1,2,3,16; - 1/6=900,18=20,19=15,26=3/3(-5); - 2/9=110,16=3/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Wed May 22 09:22:22 2019, MaxMem= 671088640 cpu: 46.9 elap: 2.5 - (Enter /shared/centos7/gaussian/g16/l101.exe) - ------------------------------ - Gaussian input prepared by ASE - ------------------------------ - Symbolic Z-matrix: - Charge = 0 Multiplicity = 2 - C -0.62343 0.01855 0.01179 - C 0.86652 -0.04472 -0.17628 - H -1.13189 0.49145 -0.86658 - H -0.88559 0.64693 0.89634 - H -1.05004 -0.99523 0.16256 - H 1.44843 0.88856 -0.0974 - H 1.39643 -0.96743 0.09717 - - ITRead= 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 - NAtoms= 7 NQM= 7 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 - IAtWgt= 12 12 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Wed May 22 09:22:23 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5031 calculate D2E/DX2 analytically ! - ! R2 R(1,3) 1.1197 calculate D2E/DX2 analytically ! - ! R3 R(1,4) 1.1163 calculate D2E/DX2 analytically ! - ! R4 R(1,5) 1.1102 calculate D2E/DX2 analytically ! - ! R5 R(2,6) 1.1027 calculate D2E/DX2 analytically ! - ! R6 R(2,7) 1.0986 calculate D2E/DX2 analytically ! - ! A1 A(2,1,3) 111.7007 calculate D2E/DX2 analytically ! - ! A2 A(2,1,4) 110.8329 calculate D2E/DX2 analytically ! - ! A3 A(2,1,5) 111.0673 calculate D2E/DX2 analytically ! - ! A4 A(3,1,4) 106.0953 calculate D2E/DX2 analytically ! - ! A5 A(3,1,5) 108.5248 calculate D2E/DX2 analytically ! - ! A6 A(4,1,5) 108.4331 calculate D2E/DX2 analytically ! - ! A7 A(1,2,6) 118.5898 calculate D2E/DX2 analytically ! - ! A8 A(1,2,7) 118.8379 calculate D2E/DX2 analytically ! - ! A9 A(6,2,7) 116.0089 calculate D2E/DX2 analytically ! - ! D1 D(3,1,2,6) 72.991 calculate D2E/DX2 analytically ! - ! D2 D(3,1,2,7) -136.529 calculate D2E/DX2 analytically ! - ! D3 D(4,1,2,6) -45.0881 calculate D2E/DX2 analytically ! - ! D4 D(4,1,2,7) 105.3919 calculate D2E/DX2 analytically ! - ! D5 D(5,1,2,6) -165.694 calculate D2E/DX2 analytically ! - ! D6 D(5,1,2,7) -15.214 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 100 maximum allowed number of steps= 100. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 22 09:22:23 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.623430 0.018549 0.011787 - 2 6 0 0.866523 -0.044724 -0.176280 - 3 1 0 -1.131886 0.491447 -0.866582 - 4 1 0 -0.885588 0.646931 0.896335 - 5 1 0 -1.050042 -0.995233 0.162555 - 6 1 0 1.448434 0.888560 -0.097400 - 7 1 0 1.396435 -0.967429 0.097170 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.503108 0.000000 - 3 H 1.119684 2.181201 0.000000 - 4 H 1.116251 2.167668 1.786817 0.000000 - 5 H 1.110172 2.165986 1.809983 1.806151 0.000000 - 6 H 2.249770 1.102661 2.721652 2.548245 3.139846 - 7 H 2.249288 1.098619 3.074010 2.907309 2.447508 - 6 7 - 6 H 0.000000 - 7 H 1.866884 0.000000 - Stoichiometry C2H5(2) - Framework group C1[X(C2H5)] - Deg. of freedom 15 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.698938 0.005127 0.007881 - 2 6 0 -0.802011 -0.000625 -0.072456 - 3 1 0 1.161733 -0.540558 -0.853363 - 4 1 0 1.049158 -0.517846 0.929760 - 5 1 0 1.093883 1.042585 0.021335 - 6 1 0 -1.338496 -0.939026 0.145371 - 7 1 0 -1.347837 0.927834 0.144347 - --------------------------------------------------------------------- - Rotational constants (GHZ): 98.7806055 22.3753698 20.7942491 - Leave Link 202 at Wed May 22 09:22:23 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 92 were deleted. - There are 145 symmetry adapted cartesian basis functions of A symmetry. - There are 130 symmetry adapted basis functions of A symmetry. - 130 basis functions, 189 primitive gaussians, 145 cartesian basis functions - 9 alpha electrons 8 beta electrons - nuclear repulsion energy 36.4986439893 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Wed May 22 09:22:23 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 130 RedAO= T EigKep= 1.21D-03 NBF= 130 - NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 145 145 145 145 145 MxSgAt= 7 MxSgA2= 7. - Leave Link 302 at Wed May 22 09:22:23 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 22 09:22:23 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -79.1143148083787 - JPrj=0 DoOrth=F DoCkMO=F. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Leave Link 401 at Wed May 22 09:22:24 2019, MaxMem= 671088640 cpu: 9.2 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=91947745. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 598528511 LenY= 598507045 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -79.0369350719127 - DIIS: error= 3.86D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.0369350719127 IErMin= 1 ErrMin= 3.86D-02 - ErrMax= 3.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-01 BMatP= 3.80D-01 - IDIUse=3 WtCom= 6.14D-01 WtEn= 3.86D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.284 Goal= None Shift= 0.000 - Gap= 0.431 Goal= None Shift= 0.000 - GapD= 0.284 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=2.62D-03 MaxDP=1.16D-01 OVMax= 1.62D-01 - - Cycle 2 Pass 0 IDiag 1: - E= -79.0862938359421 Delta-E= -0.049358764029 Rises=F Damp=T - DIIS: error= 6.81D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.0862938359421 IErMin= 2 ErrMin= 6.81D-03 - ErrMax= 6.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-02 BMatP= 3.80D-01 - IDIUse=3 WtCom= 9.32D-01 WtEn= 6.81D-02 - Coeff-Com: -0.102D+00 0.110D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.953D-01 0.110D+01 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.431 Goal= None Shift= 0.000 - RMSDP=5.79D-04 MaxDP=2.61D-02 DE=-4.94D-02 OVMax= 7.19D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -79.1318643965800 Delta-E= -0.045570560638 Rises=F Damp=F - DIIS: error= 2.10D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.1318643965800 IErMin= 3 ErrMin= 2.10D-03 - ErrMax= 2.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-04 BMatP= 2.00D-02 - IDIUse=3 WtCom= 9.79D-01 WtEn= 2.10D-02 - Coeff-Com: -0.324D-01 0.101D+00 0.932D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.317D-01 0.985D-01 0.933D+00 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.398 Goal= None Shift= 0.000 - RMSDP=1.02D-04 MaxDP=2.46D-03 DE=-4.56D-02 OVMax= 9.72D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -79.1322058001036 Delta-E= -0.000341403524 Rises=F Damp=F - DIIS: error= 7.00D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.1322058001036 IErMin= 4 ErrMin= 7.00D-04 - ErrMax= 7.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 9.22D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.00D-03 - Coeff-Com: 0.230D-02-0.236D-01 0.865D-01 0.935D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.228D-02-0.234D-01 0.859D-01 0.935D+00 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=4.18D-05 MaxDP=1.82D-03 DE=-3.41D-04 OVMax= 4.57D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -79.1322583101822 Delta-E= -0.000052510079 Rises=F Damp=F - DIIS: error= 3.03D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -79.1322583101822 IErMin= 5 ErrMin= 3.03D-04 - ErrMax= 3.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-05 BMatP= 1.06D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03 - Coeff-Com: 0.412D-02-0.173D-01-0.113D+00 0.130D+00 0.996D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.411D-02-0.173D-01-0.113D+00 0.130D+00 0.996D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=2.77D-05 MaxDP=1.56D-03 DE=-5.25D-05 OVMax= 1.99D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -79.1322710940009 Delta-E= -0.000012783819 Rises=F Damp=F - DIIS: error= 1.49D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -79.1322710940009 IErMin= 6 ErrMin= 1.49D-04 - ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-06 BMatP= 2.45D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 - Coeff-Com: 0.475D-03-0.631D-03-0.517D-01-0.130D+00 0.346D+00 0.836D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.474D-03-0.630D-03-0.516D-01-0.130D+00 0.346D+00 0.836D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=9.53D-06 MaxDP=4.45D-04 DE=-1.28D-05 OVMax= 8.95D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 7 Pass 1 IDiag 1: - E= -79.1322582817687 Delta-E= 0.000012812232 Rises=F Damp=F - DIIS: error= 5.34D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.1322582817687 IErMin= 1 ErrMin= 5.34D-05 - ErrMax= 5.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-07 BMatP= 7.91D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=9.53D-06 MaxDP=4.45D-04 DE= 1.28D-05 OVMax= 1.32D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -79.1322584421619 Delta-E= -0.000000160393 Rises=F Damp=F - DIIS: error= 1.17D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.1322584421619 IErMin= 2 ErrMin= 1.17D-05 - ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 7.91D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.372D-01 0.104D+01 - Coeff: -0.372D-01 0.104D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=9.27D-07 MaxDP=3.93D-05 DE=-1.60D-07 OVMax= 6.27D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -79.1322584551112 Delta-E= -0.000000012949 Rises=F Damp=F - DIIS: error= 7.50D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.1322584551112 IErMin= 3 ErrMin= 7.50D-06 - ErrMax= 7.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 3.62D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.521D-01 0.392D+00 0.660D+00 - Coeff: -0.521D-01 0.392D+00 0.660D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=3.70D-07 MaxDP=1.23D-05 DE=-1.29D-08 OVMax= 2.13D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -79.1322584598469 Delta-E= -0.000000004736 Rises=F Damp=F - DIIS: error= 2.60D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.1322584598469 IErMin= 4 ErrMin= 2.60D-06 - ErrMax= 2.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 1.63D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.770D-02-0.206D+00-0.140D-01 0.121D+01 - Coeff: 0.770D-02-0.206D+00-0.140D-01 0.121D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=3.16D-07 MaxDP=1.33D-05 DE=-4.74D-09 OVMax= 2.03D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -79.1322584608534 Delta-E= -0.000000001007 Rises=F Damp=F - DIIS: error= 8.11D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -79.1322584608534 IErMin= 5 ErrMin= 8.11D-07 - ErrMax= 8.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-11 BMatP= 1.48D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.601D-02-0.622D-01-0.700D-01 0.146D+00 0.980D+00 - Coeff: 0.601D-02-0.622D-01-0.700D-01 0.146D+00 0.980D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=7.78D-08 MaxDP=3.15D-06 DE=-1.01D-09 OVMax= 5.74D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -79.1322584609158 Delta-E= -0.000000000062 Rises=F Damp=F - DIIS: error= 1.32D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -79.1322584609158 IErMin= 6 ErrMin= 1.32D-07 - ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-12 BMatP= 9.58D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.881D-03 0.186D-01 0.334D-02-0.930D-01-0.520D-01 0.112D+01 - Coeff: -0.881D-03 0.186D-01 0.334D-02-0.930D-01-0.520D-01 0.112D+01 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=1.95D-08 MaxDP=9.01D-07 DE=-6.24D-11 OVMax= 1.24D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -79.1322584609184 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 5.24D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -79.1322584609184 IErMin= 7 ErrMin= 5.24D-08 - ErrMax= 5.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-13 BMatP= 5.02D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.567D-03 0.850D-02 0.445D-02-0.338D-01-0.651D-01 0.315D+00 - Coeff-Com: 0.772D+00 - Coeff: -0.567D-03 0.850D-02 0.445D-02-0.338D-01-0.651D-01 0.315D+00 - Coeff: 0.772D+00 - Gap= 0.345 Goal= None Shift= 0.000 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=2.74D-09 MaxDP=1.10D-07 DE=-2.56D-12 OVMax= 2.87D-07 - - SCF Done: E(UM062X) = -79.1322584609 A.U. after 13 cycles - NFock= 13 Conv=0.27D-08 -V/T= 2.0085 - = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 - = 0.000000000000E+00 - KE= 7.846309906305D+01 PE=-2.556080461445D+02 EE= 6.151404463121D+01 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7552, after 0.7500 - Leave Link 502 at Wed May 22 09:22:34 2019, MaxMem= 671088640 cpu: 180.0 elap: 10.3 - (Enter /shared/centos7/gaussian/g16/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 130 - NBasis= 130 NAE= 9 NBE= 8 NFC= 0 NFV= 0 - NROrb= 130 NOA= 9 NOB= 8 NVA= 121 NVB= 122 - - **** Warning!!: The largest alpha MO coefficient is 0.11300781D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.10953519D+02 - - Leave Link 801 at Wed May 22 09:22:34 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l1101.exe) - Using compressed storage, NAtomX= 7. - Will process 8 centers per pass. - Leave Link 1101 at Wed May 22 09:22:34 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Wed May 22 09:22:34 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 7. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 671088000. - G2DrvN: will do 8 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Wed May 22 09:22:52 2019, MaxMem= 671088640 cpu: 358.9 elap: 18.0 - (Enter /shared/centos7/gaussian/g16/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=1111111 - Direct CPHF calculation. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - 2073 words used for storage of precomputed grid. - Keep R1 and R2 ints in memory in canonical form, NReq=91884386. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - MDV= 671088640 using IRadAn= 1. - Solving linear equations simultaneously, MaxMat= 0. - There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. - 18 vectors produced by pass 0 Test12= 8.60D-15 4.17D-09 XBig12= 1.16D-01 1.11D-01. - AX will form 18 AO Fock derivatives at one time. - 18 vectors produced by pass 1 Test12= 8.60D-15 4.17D-09 XBig12= 6.87D-03 2.06D-02. - 18 vectors produced by pass 2 Test12= 8.60D-15 4.17D-09 XBig12= 3.11D-04 5.17D-03. - 18 vectors produced by pass 3 Test12= 8.60D-15 4.17D-09 XBig12= 5.71D-06 4.91D-04. - 18 vectors produced by pass 4 Test12= 8.60D-15 4.17D-09 XBig12= 6.76D-08 5.73D-05. - 18 vectors produced by pass 5 Test12= 8.60D-15 4.17D-09 XBig12= 8.16D-10 5.42D-06. - 18 vectors produced by pass 6 Test12= 8.60D-15 4.17D-09 XBig12= 5.55D-12 4.18D-07. - 6 vectors produced by pass 7 Test12= 8.60D-15 4.17D-09 XBig12= 3.55D-14 3.20D-08. - InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 - Solved reduced A of dimension 132 with 18 vectors. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Wed May 22 09:23:16 2019, MaxMem= 671088640 cpu: 468.2 elap: 23.5 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.54610 -10.53851 -0.84871 -0.68803 -0.51807 - Alpha occ. eigenvalues -- -0.47801 -0.44886 -0.41617 -0.26414 - Alpha virt. eigenvalues -- 0.08119 0.11342 0.12410 0.14854 0.17609 - Alpha virt. eigenvalues -- 0.24195 0.29418 0.30731 0.31591 0.37245 - Alpha virt. eigenvalues -- 0.38236 0.41108 0.46766 0.48650 0.49970 - Alpha virt. eigenvalues -- 0.51511 0.52883 0.54001 0.57477 0.61624 - Alpha virt. eigenvalues -- 0.68913 0.80800 0.88563 0.90839 0.94112 - Alpha virt. eigenvalues -- 0.97457 1.00914 1.01835 1.06881 1.08374 - Alpha virt. eigenvalues -- 1.10517 1.13246 1.15942 1.20922 1.25846 - Alpha virt. eigenvalues -- 1.30107 1.32343 1.35586 1.38437 1.39572 - Alpha virt. eigenvalues -- 1.45381 1.52305 1.56462 1.58229 2.10433 - Alpha virt. eigenvalues -- 2.15512 2.19176 2.21271 2.33423 2.37555 - Alpha virt. eigenvalues -- 2.39112 2.52264 2.54689 2.62800 2.66892 - Alpha virt. eigenvalues -- 2.73461 2.77019 2.79289 2.82482 2.84520 - Alpha virt. eigenvalues -- 2.89332 2.90464 2.94890 2.96693 2.97005 - Alpha virt. eigenvalues -- 3.03666 3.06502 3.10069 3.12795 3.15655 - Alpha virt. eigenvalues -- 3.22954 3.27379 3.29504 3.33949 3.35923 - Alpha virt. eigenvalues -- 3.40156 3.44235 3.44887 3.51146 3.55851 - Alpha virt. eigenvalues -- 3.64136 3.69598 3.71546 3.74920 3.77238 - Alpha virt. eigenvalues -- 3.80993 3.83620 3.86245 3.88568 3.95665 - Alpha virt. eigenvalues -- 3.97497 4.01388 4.05315 4.06862 4.08283 - Alpha virt. eigenvalues -- 4.11286 4.20054 4.30118 4.32859 4.40100 - Alpha virt. eigenvalues -- 4.61417 4.68379 4.69787 4.70835 4.77571 - Alpha virt. eigenvalues -- 4.78214 4.89715 4.98573 5.04951 5.10551 - Alpha virt. eigenvalues -- 5.15889 5.17195 5.20311 5.30655 5.33551 - Alpha virt. eigenvalues -- 5.45142 5.64890 5.74191 5.76570 11.17852 - Alpha virt. eigenvalues -- 12.86457 - Beta occ. eigenvalues -- -10.53913 -10.53820 -0.82862 -0.65960 -0.50818 - Beta occ. eigenvalues -- -0.45885 -0.43764 -0.41094 - Beta virt. eigenvalues -- -0.01093 0.07603 0.11312 0.12419 0.13981 - Beta virt. eigenvalues -- 0.17442 0.24449 0.28603 0.29984 0.31165 - Beta virt. eigenvalues -- 0.36454 0.37274 0.41926 0.46851 0.48637 - Beta virt. eigenvalues -- 0.50014 0.51281 0.53905 0.54549 0.58507 - Beta virt. eigenvalues -- 0.63071 0.67967 0.80502 0.88252 0.90867 - Beta virt. eigenvalues -- 0.93526 0.97293 1.00741 1.01664 1.06556 - Beta virt. eigenvalues -- 1.08321 1.10904 1.13595 1.16168 1.21097 - Beta virt. eigenvalues -- 1.26315 1.30105 1.32742 1.35231 1.38911 - Beta virt. eigenvalues -- 1.39920 1.45634 1.53324 1.56217 1.59787 - Beta virt. eigenvalues -- 2.13435 2.16145 2.20564 2.25614 2.34240 - Beta virt. eigenvalues -- 2.37684 2.40173 2.54481 2.57686 2.65014 - Beta virt. eigenvalues -- 2.70164 2.75598 2.78897 2.80334 2.83634 - Beta virt. eigenvalues -- 2.86683 2.91397 2.93764 2.97147 2.98924 - Beta virt. eigenvalues -- 3.01075 3.05799 3.09358 3.12313 3.14747 - Beta virt. eigenvalues -- 3.18774 3.24412 3.28582 3.30037 3.34638 - Beta virt. eigenvalues -- 3.36487 3.40392 3.44774 3.46045 3.52083 - Beta virt. eigenvalues -- 3.56931 3.64835 3.70135 3.72049 3.75722 - Beta virt. eigenvalues -- 3.77966 3.81070 3.84037 3.87197 3.89153 - Beta virt. eigenvalues -- 3.96365 3.99417 4.01675 4.06008 4.08058 - Beta virt. eigenvalues -- 4.09097 4.11871 4.20468 4.32219 4.34103 - Beta virt. eigenvalues -- 4.42651 4.64913 4.69855 4.70349 4.72595 - Beta virt. eigenvalues -- 4.79467 4.82324 4.91763 5.00329 5.06197 - Beta virt. eigenvalues -- 5.12036 5.17100 5.18761 5.21001 5.33492 - Beta virt. eigenvalues -- 5.38730 5.49114 5.69659 5.74474 5.78566 - Beta virt. eigenvalues -- 11.19027 12.87042 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.859242 0.303800 0.394702 0.398873 0.401752 -0.043274 - 2 C 0.303800 5.381179 -0.045497 -0.048358 -0.036146 0.396916 - 3 H 0.394702 -0.045497 0.608966 -0.040344 -0.032188 -0.000990 - 4 H 0.398873 -0.048358 -0.040344 0.614588 -0.032493 -0.005301 - 5 H 0.401752 -0.036146 -0.032188 -0.032493 0.596708 0.005693 - 6 H -0.043274 0.396916 -0.000990 -0.005301 0.005693 0.542379 - 7 H -0.043164 0.398324 0.005096 0.002673 -0.008893 -0.040201 - 7 - 1 C -0.043164 - 2 C 0.398324 - 3 H 0.005096 - 4 H 0.002673 - 5 H -0.008893 - 6 H -0.040201 - 7 H 0.534977 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.074031 -0.044313 0.016290 0.014910 0.000636 0.003157 - 2 C -0.044313 1.166124 -0.025134 -0.027794 -0.001257 -0.003248 - 3 H 0.016290 -0.025134 0.067310 -0.020014 -0.000929 0.001341 - 4 H 0.014910 -0.027794 -0.020014 0.085438 0.000517 -0.001357 - 5 H 0.000636 -0.001257 -0.000929 0.000517 0.008248 -0.000313 - 6 H 0.003157 -0.003248 0.001341 -0.001357 -0.000313 -0.042992 - 7 H 0.004630 -0.005875 0.000491 -0.001407 0.000063 0.004664 - 7 - 1 C 0.004630 - 2 C -0.005875 - 3 H 0.000491 - 4 H -0.001407 - 5 H 0.000063 - 6 H 0.004664 - 7 H -0.040212 - Mulliken charges and spin densities: - 1 2 - 1 C -0.271931 -0.078721 - 2 C -0.350218 1.058504 - 3 H 0.110255 0.039355 - 4 H 0.110363 0.050293 - 5 H 0.105566 0.006966 - 6 H 0.144777 -0.038748 - 7 H 0.151187 -0.037648 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.054254 0.017893 - 2 C -0.054254 0.982107 - APT charges: - 1 - 1 C -0.884822 - 2 C -0.744310 - 3 H 0.309251 - 4 H 0.299973 - 5 H 0.303693 - 6 H 0.354656 - 7 H 0.361558 - Sum of APT charges = -0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.028096 - 2 C -0.028096 - Electronic spatial extent (au): = 100.7963 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.2642 Y= -0.0196 Z= 0.3242 Tot= 0.4187 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -14.6695 YY= -13.7791 ZZ= -15.3716 - XY= -0.0260 XZ= -0.4890 YZ= 0.0031 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.0627 YY= 0.8276 ZZ= -0.7649 - XY= -0.0260 XZ= -0.4890 YZ= 0.0031 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.1831 YYY= 0.6658 ZZZ= 0.6386 XYY= -0.4198 - XXY= -0.0013 XXZ= 0.6195 XZZ= 1.6128 YZZ= -0.6504 - YYZ= 0.4126 XYZ= 0.0543 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -89.8724 YYYY= -29.7560 ZZZZ= -25.3667 XXXY= -0.0786 - XXXZ= -1.5028 YYYX= 0.8109 YYYZ= 0.0310 ZZZX= -0.6585 - ZZZY= -0.0650 XXYY= -17.6417 XXZZ= -19.6005 YYZZ= -9.4811 - XXYZ= 0.1193 YYXZ= -0.6220 ZZXY= -0.7784 - N-N= 3.649864398929D+01 E-N=-2.556080433102D+02 KE= 7.846309906305D+01 - Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 - Approx polarizability: 29.742 -0.362 28.564 -0.268 -0.026 25.285 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) -0.02847 -32.00351 -11.41965 -10.67522 - 2 C(13) 0.24286 273.02136 97.42081 91.07012 - 3 H(1) 0.01992 89.04917 31.77496 29.70361 - 4 H(1) 0.02324 103.87416 37.06488 34.64869 - 5 H(1) 0.00035 1.57081 0.56050 0.52396 - 6 H(1) -0.01349 -60.28376 -21.51075 -20.10850 - 7 H(1) -0.01379 -61.63620 -21.99333 -20.55962 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.007391 -0.016932 0.009541 - 2 Atom -0.528878 -0.533849 1.062727 - 3 Atom 0.014934 -0.007652 -0.007282 - 4 Atom 0.009460 -0.006743 -0.002717 - 5 Atom 0.011298 -0.004094 -0.007204 - 6 Atom -0.034465 0.037791 -0.003326 - 7 Atom -0.033570 0.035555 -0.001984 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom -0.000325 0.010886 0.001304 - 2 Atom -0.000111 0.157924 -0.003444 - 3 Atom -0.007719 -0.008377 0.003419 - 4 Atom -0.004733 0.009675 -0.005287 - 5 Atom 0.010866 0.002427 0.000513 - 6 Atom 0.059475 -0.005686 -0.019305 - 7 Atom -0.061162 -0.005908 0.019602 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.0170 -2.286 -0.816 -0.762 0.0429 0.9969 -0.0665 - 1 C(13) Bbb -0.0024 -0.320 -0.114 -0.107 0.7406 -0.0764 -0.6676 - Bcc 0.0194 2.606 0.930 0.869 0.6705 0.0206 0.7416 - - Baa -0.5444 -73.053 -26.067 -24.368 0.9950 -0.0214 -0.0978 - 2 C(13) Bbb -0.5339 -71.638 -25.562 -23.896 0.0215 0.9998 0.0000 - Bcc 1.0783 144.691 51.629 48.264 0.0978 -0.0021 0.9952 - - Baa -0.0109 -5.813 -2.074 -1.939 0.0229 -0.6991 0.7146 - 3 H(1) Bbb -0.0094 -5.002 -1.785 -1.669 0.4236 0.6542 0.6265 - Bcc 0.0203 10.815 3.859 3.608 0.9055 -0.2884 -0.3111 - - Baa -0.0106 -5.674 -2.025 -1.893 -0.1517 0.7263 0.6704 - 4 H(1) Bbb -0.0061 -3.254 -1.161 -1.085 0.5394 0.6292 -0.5596 - Bcc 0.0167 8.928 3.186 2.978 0.8283 -0.2767 0.4872 - - Baa -0.0099 -5.276 -1.883 -1.760 -0.4641 0.8475 0.2576 - 5 H(1) Bbb -0.0073 -3.875 -1.383 -1.293 0.0343 -0.2734 0.9613 - Bcc 0.0172 9.152 3.266 3.053 0.8851 0.4550 0.0978 - - Baa -0.0683 -36.416 -12.994 -12.147 0.8642 -0.4979 -0.0724 - 6 H(1) Bbb -0.0079 -4.189 -1.495 -1.397 0.1810 0.1736 0.9680 - Bcc 0.0761 40.605 14.489 13.544 0.4694 0.8497 -0.2401 - - Baa -0.0696 -37.141 -13.253 -12.389 0.8561 0.5116 -0.0735 - 7 H(1) Bbb -0.0067 -3.577 -1.276 -1.193 0.1881 -0.1760 0.9663 - Bcc 0.0763 40.718 14.529 13.582 -0.4814 0.8410 0.2469 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed May 22 09:23:16 2019, MaxMem= 671088640 cpu: 7.6 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 2.74D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral second derivatives. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 145 MinDer = 2 MaxDer = 2 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33517492 working-precision words and 1275 shell-pairs - PRISM was handed 33517492 working-precision words and 1275 shell-pairs - PRISM was handed 33517492 working-precision words and 1275 shell-pairs - PRISM was handed 33517492 working-precision words and 1275 shell-pairs - PRISM was handed 33517492 working-precision words and 1275 shell-pairs - PRISM was handed 33517492 working-precision words and 1275 shell-pairs - PRISM was handed 33517492 working-precision words and 1275 shell-pairs - PRISM was handed 33517492 working-precision words and 1275 shell-pairs - PRISM was handed 33517492 working-precision words and 1275 shell-pairs - PRISM was handed 33517492 working-precision words and 1275 shell-pairs - PRISM was handed 33517492 working-precision words and 1275 shell-pairs - PRISM was handed 33517492 working-precision words and 1275 shell-pairs - PRISM was handed 33517492 working-precision words and 1275 shell-pairs - PRISM was handed 33517492 working-precision words and 1275 shell-pairs - PRISM was handed 33517492 working-precision words and 1275 shell-pairs - PRISM was handed 33517492 working-precision words and 1275 shell-pairs - PRISM was handed 33517492 working-precision words and 1275 shell-pairs - PRISM was handed 33517492 working-precision words and 1275 shell-pairs - PRISM was handed 33517492 working-precision words and 1275 shell-pairs - PRISM was handed 33517492 working-precision words and 1275 shell-pairs - IPart= 2 NShTot= 85 NBatch= 36 AvBLen= 2.4 - IPart= 4 NShTot= 75 NBatch= 26 AvBLen= 2.9 - IPart= 13 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 3 NShTot= 79 NBatch= 30 AvBLen= 2.6 - IPart= 5 NShTot= 66 NBatch= 21 AvBLen= 3.1 - IPart= 1 NShTot= 94 NBatch= 45 AvBLen= 2.1 - IPart= 17 NShTot= 54 NBatch= 20 AvBLen= 2.7 - IPart= 14 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 18 NShTot= 49 NBatch= 16 AvBLen= 3.1 - IPart= 7 NShTot= 64 NBatch= 21 AvBLen= 3.0 - IPart= 6 NShTot= 64 NBatch= 21 AvBLen= 3.0 - IPart= 10 NShTot= 56 NBatch= 20 AvBLen= 2.8 - IPart= 9 NShTot= 58 NBatch= 21 AvBLen= 2.8 - IPart= 12 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 15 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 19 NShTot= 49 NBatch= 16 AvBLen= 3.1 - IPart= 11 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 0 NShTot= 95 NBatch= 46 AvBLen= 2.1 - IPart= 16 NShTot= 54 NBatch= 20 AvBLen= 2.7 - IPart= 8 NShTot= 58 NBatch= 21 AvBLen= 2.8 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 145 MinDer = 2 MaxDer = 2 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 4. - PRISM was handed 33519786 working-precision words and 1275 shell-pairs - PRISM was handed 33519786 working-precision words and 1275 shell-pairs - PRISM was handed 33519786 working-precision words and 1275 shell-pairs - PRISM was handed 33519786 working-precision words and 1275 shell-pairs - PRISM was handed 33519786 working-precision words and 1275 shell-pairs - PRISM was handed 33519786 working-precision words and 1275 shell-pairs - PRISM was handed 33519786 working-precision words and 1275 shell-pairs - PRISM was handed 33519786 working-precision words and 1275 shell-pairs - PRISM was handed 33519786 working-precision words and 1275 shell-pairs - PRISM was handed 33519786 working-precision words and 1275 shell-pairs - PRISM was handed 33519786 working-precision words and 1275 shell-pairs - PRISM was handed 33519786 working-precision words and 1275 shell-pairs - PRISM was handed 33519786 working-precision words and 1275 shell-pairs - PRISM was handed 33519786 working-precision words and 1275 shell-pairs - PRISM was handed 33519786 working-precision words and 1275 shell-pairs - PRISM was handed 33519786 working-precision words and 1275 shell-pairs - PRISM was handed 33519786 working-precision words and 1275 shell-pairs - PRISM was handed 33519786 working-precision words and 1275 shell-pairs - PRISM was handed 33519786 working-precision words and 1275 shell-pairs - PRISM was handed 33519786 working-precision words and 1275 shell-pairs - IPart= 2 NShTot= 567 NBatch= 81 AvBLen= 7.0 - IPart= 4 NShTot= 525 NBatch= 75 AvBLen= 7.0 - IPart= 13 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 6 NShTot= 462 NBatch= 66 AvBLen= 7.0 - IPart= 7 NShTot= 455 NBatch= 65 AvBLen= 7.0 - IPart= 8 NShTot= 406 NBatch= 58 AvBLen= 7.0 - IPart= 16 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 15 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 18 NShTot= 350 NBatch= 50 AvBLen= 7.0 - IPart= 0 NShTot= 672 NBatch= 96 AvBLen= 7.0 - IPart= 14 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 19 NShTot= 350 NBatch= 50 AvBLen= 7.0 - IPart= 11 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 12 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 5 NShTot= 469 NBatch= 67 AvBLen= 7.0 - IPart= 9 NShTot= 406 NBatch= 58 AvBLen= 7.0 - IPart= 10 NShTot= 399 NBatch= 57 AvBLen= 7.0 - IPart= 17 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 1 NShTot= 644 NBatch= 92 AvBLen= 7.0 - IPart= 3 NShTot= 560 NBatch= 80 AvBLen= 7.0 - PrSmSu: NxtVal= 81. - Polarizability after L701: - 1 2 3 - 1 0.000000D+00 - 2 0.000000D+00 0.000000D+00 - 3 0.000000D+00 0.000000D+00 0.000000D+00 - Dipole Derivatives after L701: - 1 2 3 4 5 - 1 -0.768373D+00 0.167894D-01 -0.211818D-01 -0.909225D+00 -0.652622D-03 - 2 0.522627D-02 -0.936076D+00 0.430632D-02 -0.755924D-02 -0.110416D+01 - 3 -0.116570D-01 0.264587D-02 -0.950017D+00 0.108594D+00 -0.243463D-02 - 6 7 8 9 10 - 1 0.302657D+00 0.300030D+00 -0.214448D+00 -0.319303D+00 0.238821D+00 - 2 0.142957D-04 -0.893247D-01 0.218083D+00 0.188238D+00 -0.595594D-01 - 3 -0.219547D+00 -0.135120D+00 0.194080D+00 0.409641D+00 0.988362D-01 - 11 12 13 14 15 - 1 -0.182979D+00 0.300081D+00 0.261711D+00 0.386463D+00 0.106598D-01 - 2 0.211693D+00 -0.192977D+00 0.146892D+00 0.559596D+00 0.950616D-02 - 3 -0.202894D+00 0.449405D+00 -0.627386D-03 0.439045D-02 0.897721D-01 - 16 17 18 19 20 - 1 0.431124D+00 0.459951D+00 -0.140892D+00 0.445911D+00 -0.465124D+00 - 2 0.207542D+00 0.522043D+00 -0.102042D+00 -0.203218D+00 0.528819D+00 - 3 -0.262349D-01 -0.517345D-01 0.110801D+00 -0.337906D-01 0.559473D-01 - 21 - 1 -0.132021D+00 - 2 0.929546D-01 - 3 0.109945D+00 - Hessian after L701: - 1 2 3 4 5 - 1 0.564959D+01 - 2 0.430678D-01 0.816644D+01 - 3 -0.172885D+00 0.881092D-02 0.835134D+01 - 4 0.360503D+00 0.226738D-02 0.237674D+00 0.309509D+01 - 5 0.160510D-01 -0.381445D+01 -0.439806D-02 -0.273897D-01 0.572651D+01 - 6 0.271222D+00 -0.353230D-02 -0.379058D+01 0.110422D+00 0.123159D-01 - 7 -0.188602D+01 -0.378684D+00 -0.580131D+00 -0.125913D-01 -0.216103D-02 - 8 -0.365192D+00 -0.180183D+01 0.615301D+00 -0.146273D-01 0.120660D-01 - 9 -0.562340D+00 0.617155D+00 -0.123575D+01 -0.530462D-01 0.393682D-01 - 10 -0.203723D+01 -0.289095D+00 0.490462D+00 0.188773D-02 -0.353959D-03 - 11 -0.274764D+00 -0.184618D+01 -0.645079D+00 -0.118775D-01 0.125844D-01 - 12 0.469966D+00 -0.649213D+00 -0.108675D+01 0.560830D-01 -0.377800D-01 - 13 -0.203761D+01 0.630496D+00 0.998543D-02 0.260478D-01 0.263393D-01 - 14 0.587728D+00 -0.812551D+00 0.302525D-01 0.623272D-01 0.614933D-01 - 15 0.901169D-02 0.308618D-01 -0.226356D+01 0.831325D-02 0.146918D-02 - 16 -0.237664D-01 -0.151202D-01 0.123485D-02 -0.173889D+01 0.761888D+00 - 17 -0.374598D-02 0.529284D-01 -0.616650D-02 0.726705D+00 -0.989331D+00 - 18 -0.128762D-01 -0.125763D-01 0.990577D-02 -0.179154D+00 -0.293348D+00 - 19 -0.254682D-01 0.706753D-02 0.136595D-01 -0.173205D+01 -0.774373D+00 - 20 -0.314471D-02 0.556535D-01 0.127919D-02 -0.737405D+00 -0.100887D+01 - 21 -0.209860D-02 0.849404D-02 0.153954D-01 -0.180293D+00 0.282373D+00 - 6 7 8 9 10 - 6 0.786937D+01 - 7 -0.431407D-01 0.175282D+01 - 8 0.400060D-01 0.402714D+00 0.178767D+01 - 9 0.736152D-01 0.643715D+00 -0.598514D+00 0.126401D+01 - 10 0.498794D-01 0.594821D-01 -0.103194D-01 0.110760D-01 0.190945D+01 - 11 -0.455556D-01 -0.908881D-02 0.637017D-01 -0.117989D-01 0.315610D+00 - 12 0.102765D+00 0.107146D-01 0.684906D-02 -0.116995D+00 -0.567650D+00 - 13 0.120686D-01 0.489225D-01 0.134646D-01 -0.576698D-02 0.492914D-01 - 14 0.924643D-02 0.738038D-02 -0.645759D-01 -0.558323D-01 0.147551D-02 - 15 -0.180906D-01 -0.844881D-02 -0.751204D-01 0.161288D-01 0.117024D-01 - 16 -0.200444D+00 0.128586D-01 -0.165892D-02 -0.113329D-01 -0.140261D-02 - 17 -0.313292D+00 0.837589D-02 -0.596760D-02 -0.769363D-02 0.435347D-02 - 18 -0.210984D+01 -0.824400D-02 0.124305D-02 0.219865D-02 -0.185939D-02 - 19 -0.200008D+00 0.245296D-01 -0.243813D-01 -0.223055D-01 0.185276D-01 - 20 0.300812D+00 -0.285371D-01 0.893585D-02 0.173159D-01 -0.216703D-01 - 21 -0.212724D+01 -0.144651D-01 0.102354D-01 -0.319962D-02 0.638993D-02 - 11 12 13 14 15 - 11 0.182797D+01 - 12 0.625590D+00 0.109308D+01 - 13 0.332802D-02 0.101615D-01 0.190448D+01 - 14 -0.653216D-01 0.620917D-01 -0.702119D+00 0.855424D+00 - 15 0.821642D-01 0.143435D-01 -0.206911D-01 -0.388552D-01 0.225733D+01 - 16 -0.389182D-02 0.490398D-02 0.214701D-01 0.372875D-01 -0.115923D-02 - 17 -0.785611D-03 0.639609D-02 0.348993D-01 0.248078D-01 -0.932508D-03 - 18 -0.120481D-02 0.825882D-03 -0.497422D-02 -0.492896D-02 -0.984110D-02 - 19 -0.193155D-01 0.158218D-01 -0.126052D-01 0.592035D-02 0.127175D-02 - 20 0.803562D-02 -0.139342D-01 -0.640850D-02 0.723518D-03 0.412884D-03 - 21 -0.411625D-02 -0.726803D-02 -0.783167D-03 -0.197423D-02 0.369178D-02 - 16 17 18 19 20 - 16 0.164546D+01 - 17 -0.775972D+00 0.109572D+01 - 18 0.211227D+00 0.316433D+00 0.203862D+01 - 19 0.842659D-01 0.538474D-02 -0.411895D-02 0.164280D+01 - 20 -0.253203D-02 -0.177373D+00 -0.561776D-02 0.799697D+00 0.111290D+01 - 21 -0.442992D-02 0.525594D-02 0.681230D-01 0.195680D+00 -0.300268D+00 - 21 - 21 0.205050D+01 - Leave Link 701 at Wed May 22 09:23:17 2019, MaxMem= 671088640 cpu: 6.7 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 22 09:23:17 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 100147. - Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100147 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-08 IAcrcy= 12. - PrismS was handed 670949279 working-precision words and 1275 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 813450 NTPThr= 100 NPartT= 20 Incr= 406 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33519867 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 16 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=22 DoJE=F Cont=F. - PrismC was handed 33519867 working-precision words and 1275 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=22 DoJE=F Cont=F. - PrismC was handed 33519867 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 2 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33519867 working-precision words and 1275 shell-pairs - PrismC was handed 33519867 working-precision words and 1275 shell-pairs - PrismC was handed 33519867 working-precision words and 1275 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33519867 working-precision words and 1275 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33519867 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 3 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=22 DoJE=F Cont=F. - PrismC was handed 33519867 working-precision words and 1275 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33519867 working-precision words and 1275 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33519867 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 19 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33519867 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 10 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33519867 working-precision words and 1275 shell-pairs - PrismC was handed 33519867 working-precision words and 1275 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=22 DoJE=F Cont=F. - PrismC was handed 33519867 working-precision words and 1275 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33519867 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 7 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33519867 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 12 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33519867 working-precision words and 1275 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33519867 working-precision words and 1275 shell-pairs - PrismC was handed 33519867 working-precision words and 1275 shell-pairs - IPart= 7 NShTot= 84243 NShNF= 84243 NShFF= 0 MinMC= 7 - NShCPU= 84243 NBCPU= 3571 AvBCPU= 23.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 86381 NShNF= 86381 NShFF= 0 MinMC= 7 - NShCPU= 86381 NBCPU= 3607 AvBCPU= 23.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 27529 NShNF= 27529 NShFF= 0 MinMC= 7 - NShCPU= 27529 NBCPU= 1183 AvBCPU= 23.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 31318 NShNF= 31318 NShFF= 0 MinMC= 7 - NShCPU= 31318 NBCPU= 1277 AvBCPU= 24.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 32502 NShNF= 32502 NShFF= 0 MinMC= 7 - NShCPU= 32502 NBCPU= 1140 AvBCPU= 28.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 42294 NShNF= 42294 NShFF= 0 MinMC= 7 - NShCPU= 42294 NBCPU= 2039 AvBCPU= 20.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 30548 NShNF= 30548 NShFF= 0 MinMC= 7 - NShCPU= 30548 NBCPU= 1225 AvBCPU= 24.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 32322 NShNF= 32322 NShFF= 0 MinMC= 7 - NShCPU= 32322 NBCPU= 1277 AvBCPU= 25.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 31399 NShNF= 31399 NShFF= 0 MinMC= 7 - NShCPU= 31399 NBCPU= 1391 AvBCPU= 22.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 30324 NShNF= 30324 NShFF= 0 MinMC= 7 - NShCPU= 30324 NBCPU= 1152 AvBCPU= 26.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 31834 NShNF= 31834 NShFF= 0 MinMC= 7 - NShCPU= 31834 NBCPU= 1234 AvBCPU= 25.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 34328 NShNF= 34328 NShFF= 0 MinMC= 7 - NShCPU= 34328 NBCPU= 1491 AvBCPU= 23.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 29162 NShNF= 29162 NShFF= 0 MinMC= 7 - NShCPU= 29162 NBCPU= 1312 AvBCPU= 22.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 31165 NShNF= 31165 NShFF= 0 MinMC= 7 - NShCPU= 31165 NBCPU= 1355 AvBCPU= 23.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 33212 NShNF= 33212 NShFF= 0 MinMC= 7 - NShCPU= 33212 NBCPU= 1466 AvBCPU= 22.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 29748 NShNF= 29748 NShFF= 0 MinMC= 7 - NShCPU= 29748 NBCPU= 1495 AvBCPU= 19.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 31339 NShNF= 31339 NShFF= 0 MinMC= 7 - NShCPU= 31339 NBCPU= 1375 AvBCPU= 22.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 30681 NShNF= 30681 NShFF= 0 MinMC= 7 - NShCPU= 30681 NBCPU= 1492 AvBCPU= 20.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 31958 NShNF= 31958 NShFF= 0 MinMC= 7 - NShCPU= 31958 NBCPU= 1422 AvBCPU= 22.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 29200 NShNF= 29200 NShFF= 0 MinMC= 7 - NShCPU= 29200 NBCPU= 1200 AvBCPU= 24.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 879803 LenVP= 33519868 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.96 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 10585 LenD1P= 0 GPUOK=F - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 7 13917 of 14350 points in 9 batches and 46 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 19 6617 of 7508 points in 8 batches and 31 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 15 5533 of 5928 points in 6 batches and 48 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 0 6151 of 6658 points in 6 batches and 60 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 4 13500 of 14088 points in 11 batches and 72 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 9 6237 of 6694 points in 6 batches and 31 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 18 5889 of 6532 points in 7 batches and 67 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 12 5809 of 6532 points in 7 batches and 56 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 14 6038 of 6532 points in 7 batches and 52 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 10 7362 of 7944 points in 6 batches and 28 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 2 6018 of 6532 points in 7 batches and 55 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 17 6089 of 6518 points in 7 batches and 41 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 11 6438 of 6904 points in 7 batches and 44 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 16 6010 of 6532 points in 7 batches and 48 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 1 5992 of 6532 points in 7 batches and 47 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 13 6639 of 6932 points in 5 batches and 30 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 3 7124 of 7586 points in 6 batches and 19 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 8 6782 of 7156 points in 6 batches and 24 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 6 7993 of 8794 points in 8 batches and 48 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 5 8212 of 8850 points in 7 batches and 37 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - Polarizability after L703: - 1 2 3 - 1 0.000000D+00 - 2 0.000000D+00 0.000000D+00 - 3 0.000000D+00 0.000000D+00 0.000000D+00 - Dipole Derivatives after L703: - 1 2 3 4 5 - 1 -0.768373D+00 0.167894D-01 -0.211818D-01 -0.909225D+00 -0.652622D-03 - 2 0.522627D-02 -0.936076D+00 0.430632D-02 -0.755924D-02 -0.110416D+01 - 3 -0.116570D-01 0.264587D-02 -0.950017D+00 0.108594D+00 -0.243463D-02 - 6 7 8 9 10 - 1 0.302657D+00 0.300030D+00 -0.214448D+00 -0.319303D+00 0.238821D+00 - 2 0.142957D-04 -0.893247D-01 0.218083D+00 0.188238D+00 -0.595594D-01 - 3 -0.219547D+00 -0.135120D+00 0.194080D+00 0.409641D+00 0.988362D-01 - 11 12 13 14 15 - 1 -0.182979D+00 0.300081D+00 0.261711D+00 0.386463D+00 0.106598D-01 - 2 0.211693D+00 -0.192977D+00 0.146892D+00 0.559596D+00 0.950616D-02 - 3 -0.202894D+00 0.449405D+00 -0.627386D-03 0.439045D-02 0.897721D-01 - 16 17 18 19 20 - 1 0.431124D+00 0.459951D+00 -0.140892D+00 0.445911D+00 -0.465124D+00 - 2 0.207542D+00 0.522043D+00 -0.102042D+00 -0.203218D+00 0.528819D+00 - 3 -0.262349D-01 -0.517345D-01 0.110801D+00 -0.337906D-01 0.559473D-01 - 21 - 1 -0.132021D+00 - 2 0.929546D-01 - 3 0.109945D+00 - Hessian after L703: - 1 2 3 4 5 - 1 0.458544D+00 - 2 0.156261D-01 0.530476D+00 - 3 -0.551999D-02 -0.136288D-02 0.458815D+00 - 4 -0.219783D+00 -0.830285D-02 -0.161247D-01 0.496142D+00 - 5 0.134196D-02 -0.856216D-01 -0.510332D-03 -0.784962D-02 0.566207D+00 - 6 0.206521D-02 0.452692D-04 -0.456949D-01 -0.495035D-01 0.687111D-05 - 7 -0.796381D-01 0.392307D-01 0.700985D-01 -0.167330D-01 0.174178D-01 - 8 0.351312D-01 -0.100249D+00 -0.803387D-01 0.462194D-02 0.297646D-03 - 9 0.642333D-01 -0.813432D-01 -0.173085D+00 0.904113D-03 0.274005D-02 - 10 -0.630750D-01 0.289704D-01 -0.588702D-01 -0.176344D-01 0.154775D-01 - 11 0.249039D-01 -0.973875D-01 0.850667D-01 0.390006D-02 0.494980D-03 - 12 -0.519036D-01 0.857171D-01 -0.194943D+00 -0.356288D-02 -0.640439D-03 - 13 -0.773678D-01 -0.718962D-01 -0.125876D-02 -0.132972D-01 -0.321491D-01 - 14 -0.754910D-01 -0.255008D+00 -0.220233D-02 0.863962D-03 0.152183D-02 - 15 -0.152849D-02 -0.263722D-02 -0.515991D-01 -0.783328D-04 -0.191001D-02 - 16 -0.895748D-02 -0.257254D-01 0.445946D-02 -0.112904D+00 -0.971828D-01 - 17 0.198023D-02 0.361942D-02 0.303147D-03 -0.995114D-01 -0.239718D+00 - 18 -0.407447D-02 -0.184270D-02 0.516531D-03 0.340658D-01 0.544288D-01 - 19 -0.972256D-02 0.220973D-01 0.721563D-02 -0.115790D+00 0.102944D+00 - 20 -0.349240D-02 0.417066D-02 -0.955552D-03 0.106278D+00 -0.243182D+00 - 21 -0.327189D-02 0.142361D-02 0.599048D-02 0.342995D-01 -0.541149D-01 - 6 7 8 9 10 - 6 0.102887D+00 - 7 0.180115D-01 0.923850D-01 - 8 0.149522D-02 -0.467584D-01 0.105413D+00 - 9 0.494002D-02 -0.732783D-01 0.900361D-01 0.191664D+00 - 10 -0.232633D-01 0.409102D-02 -0.556644D-02 0.994548D-02 0.747901D-01 - 11 -0.390449D-03 -0.423201D-02 0.661743D-02 -0.128109D-01 -0.341546D-01 - 12 0.112968D-02 -0.643477D-02 0.114965D-01 -0.227874D-01 0.608025D-01 - 13 0.701816D-03 0.409423D-02 0.117360D-01 -0.132864D-02 0.271109D-02 - 14 0.135548D-03 -0.419106D-02 -0.127662D-01 0.625544D-03 -0.402791D-02 - 15 -0.990674D-03 -0.926511D-02 -0.224653D-01 0.270863D-03 0.974250D-02 - 16 0.255543D-01 0.111093D-03 0.235294D-03 0.635562D-03 0.128681D-02 - 17 0.394526D-01 -0.690143D-03 -0.708652D-04 -0.150330D-03 -0.183223D-03 - 18 -0.327821D-01 -0.157778D-03 -0.887790D-04 0.240265D-03 0.139594D-02 - 19 0.264340D-01 -0.431029D-02 0.600414D-03 -0.111144D-02 -0.216972D-02 - 20 -0.407450D-01 -0.776843D-03 0.757950D-03 0.902730D-03 -0.515734D-03 - 21 -0.294892D-01 0.102602D-02 -0.135108D-03 -0.124253D-02 0.247103D-03 - 11 12 13 14 15 - 11 0.101802D+00 - 12 -0.952362D-01 0.215322D+00 - 13 0.898842D-02 0.141438D-02 0.878579D-01 - 14 -0.123106D-01 -0.949178D-03 0.821986D-01 0.275815D+00 - 15 0.239940D-01 0.122104D-02 0.984602D-03 0.251377D-02 0.497210D-01 - 16 0.108016D-03 -0.253302D-03 -0.566346D-02 0.672953D-03 0.125534D-03 - 17 0.601434D-03 -0.165937D-04 0.817794D-03 0.148172D-02 0.221591D-03 - 18 -0.610439D-03 0.139222D-02 -0.807365D-03 -0.261730D-03 0.155494D-02 - 19 0.486159D-03 -0.622920D-04 0.166532D-02 -0.255809D-04 0.192956D-04 - 20 0.182161D-03 -0.371189D-03 0.304446D-03 0.126556D-02 0.283168D-03 - 21 -0.125852D-04 -0.133509D-02 0.293966D-03 0.138377D-03 -0.178029D-03 - 16 17 18 19 20 - 16 0.117191D+00 - 17 0.109700D+00 0.248957D+00 - 18 -0.283053D-01 -0.457808D-01 0.245296D-01 - 19 0.893613D-02 -0.121128D-01 -0.211682D-02 0.121391D+00 - 20 0.121924D-01 -0.148716D-01 -0.584433D-02 -0.113990D+00 0.251677D+00 - 21 -0.221632D-02 0.597041D-02 0.454853D-02 -0.303783D-01 0.467302D-01 - 21 - 21 0.217059D-01 - Leave Link 703 at Wed May 22 09:23:43 2019, MaxMem= 671088640 cpu: 531.7 elap: 26.6 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 234 IFX = 255 IFXYZ = 276 - IFFX = 297 IFFFX = 528 IFLen = 21 - IFFLen= 231 IFFFLn= 0 IEDerv= 528 - LEDerv= 1061 IFroze= 1861 ICStrt= 36007 - Dipole = 1.03945027D-01-7.72945915D-03 1.27545526D-01 - DipoleDeriv =-7.68373187D-01 5.22626770D-03-1.16569782D-02 - 1.67894208D-02-9.36075729D-01 2.64587193D-03 - -2.11817935D-02 4.30631561D-03-9.50016731D-01 - -9.09224563D-01-7.55923918D-03 1.08593567D-01 - -6.52622464D-04-1.10415830D+00-2.43462992D-03 - 3.02657140D-01 1.42956849D-05-2.19547284D-01 - 3.00030222D-01-8.93247092D-02-1.35119932D-01 - -2.14448222D-01 2.18082966D-01 1.94079993D-01 - -3.19303331D-01 1.88237678D-01 4.09640809D-01 - 2.38820927D-01-5.95594408D-02 9.88362238D-02 - -1.82978624D-01 2.11692968D-01-2.02894455D-01 - 3.00080969D-01-1.92976908D-01 4.49405391D-01 - 2.61711299D-01 1.46892494D-01-6.27385994D-04 - 3.86462697D-01 5.59596297D-01 4.39045156D-03 - 1.06597743D-02 9.50616074D-03 8.97720798D-02 - 4.31124386D-01 2.07542136D-01-2.62348964D-02 - 4.59951223D-01 5.22042602D-01-5.17344911D-02 - -1.40891935D-01-1.02042096D-01 1.10801180D-01 - 4.45910915D-01-2.03217509D-01-3.37905983D-02 - -4.65123873D-01 5.28819200D-01 5.59472599D-02 - -1.32020823D-01 9.29545550D-02 1.09944556D-01 - Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 - 0.00000000D+00 0.00000000D+00 0.00000000D+00 - Quadrupole =-4.66473465D-02 6.15296749D-01-5.68649402D-01 - -1.93295484D-02-3.63565880D-01 2.26811599D-03 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.004179262 0.001423028 0.002674551 - 2 6 0.002322106 0.001173938 -0.013039895 - 3 1 0.006319972 -0.008183186 -0.012101327 - 4 1 0.003086703 -0.007110132 0.010735763 - 5 1 0.003403320 0.013897294 0.000809962 - 6 1 -0.006123018 -0.011558463 0.006195879 - 7 1 -0.004829822 0.010357522 0.004725067 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013897294 RMS 0.007559050 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-2 LEDeriv= 1060 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.004320631 0.001309650 -0.002502283 - 2 6 0.003338869 0.002408250 0.012643633 - 3 1 0.006945243 -0.007149927 0.012409304 - 4 1 0.002031085 -0.008291328 -0.010122593 - 5 1 0.003786300 0.013592043 -0.002508725 - 6 1 -0.006949858 -0.011874828 -0.004490688 - 7 1 -0.004831008 0.010006140 -0.005428649 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013592043 RMS 0.007559050 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.460484D+00 - 2 0.184579D-01 0.528580D+00 - 3 0.355833D-02 -0.747045D-02 0.458771D+00 - 4 -0.217810D+00 -0.853710D-03 0.294299D-01 0.500917D+00 - 5 0.684029D-02 -0.851536D-01 0.340596D-02 -0.362619D-02 0.561452D+00 - 6 0.103404D-01 0.417826D-02 -0.481362D-01 0.197654D-01 -0.490992D-01 - 7 -0.874874D-01 0.368433D-01 -0.781072D-01 -0.173064D-01 0.159233D-01 - 8 0.333216D-01 -0.869566D-01 0.719324D-01 0.511939D-02 -0.921054D-03 - 9 -0.718171D-01 0.724311D-01 -0.178528D+00 0.168593D-03 -0.331775D-02 - 10 -0.541798D-01 0.256441D-01 0.429576D-01 -0.148497D-01 0.184750D-01 - 11 0.209251D-01 -0.118366D+00 -0.971480D-01 0.490286D-02 -0.314037D-03 - 12 0.364235D-01 -0.978752D-01 -0.182860D+00 0.431320D-02 -0.763246D-03 - 13 -0.820072D-01 -0.763775D-01 0.115423D-01 -0.142761D-01 -0.311963D-01 - 14 -0.799458D-01 -0.246172D+00 0.283414D-01 0.148325D-02 0.291319D-02 - 15 0.121962D-01 0.284941D-01 -0.557957D-01 0.100169D-02 0.388630D-02 - 16 -0.969112D-02 -0.253313D-01 -0.109693D-02 -0.123738D+00 -0.106372D+00 - 17 0.289194D-02 0.467998D-02 -0.772156D-03 -0.108501D+00 -0.238734D+00 - 18 0.463455D-02 0.318176D-02 0.189614D-03 -0.178900D-01 -0.237754D-01 - 19 -0.930800D-02 0.216171D-01 -0.828404D-02 -0.112937D+00 0.999559D-01 - 20 -0.249099D-02 0.338710D-02 0.171077D-02 0.101475D+00 -0.239243D+00 - 21 0.466409D-02 -0.293953D-02 0.635948D-02 -0.367888D-01 0.696634D-01 - 6 7 8 9 10 - 6 0.102867D+00 - 7 -0.180948D-01 0.100509D+00 - 8 -0.548352D-03 -0.448755D-01 0.911219D-01 - 9 0.673218D-02 0.822346D-01 -0.794105D-01 0.197831D+00 - 10 0.226980D-01 0.335838D-02 -0.748986D-02 -0.107895D-01 0.646973D-01 - 11 -0.782982D-03 -0.269884D-02 0.684749D-02 0.103893D-01 -0.303581D-01 - 12 -0.845949D-03 0.437044D-02 -0.142718D-01 -0.222849D-01 -0.433241D-01 - 13 0.352445D-02 0.515346D-02 0.128450D-01 -0.384279D-03 0.195051D-02 - 14 -0.623366D-03 -0.377621D-02 -0.107263D-01 0.742346D-03 -0.550224D-02 - 15 -0.140315D-02 0.100698D-01 0.222897D-01 -0.282831D-02 -0.100699D-01 - 16 -0.906253D-02 0.613514D-04 0.170879D-03 -0.637626D-03 0.119965D-02 - 17 -0.895324D-02 -0.659207D-03 -0.226825D-04 0.253994D-03 -0.343113D-03 - 18 -0.229316D-01 0.243174D-03 0.966445D-04 0.241824D-03 -0.133231D-02 - 19 -0.291710D-01 -0.428852D-02 0.908449D-03 0.122534D-02 -0.217636D-02 - 20 0.558289D-01 -0.756829D-03 0.657270D-03 -0.108842D-02 -0.425831D-03 - 21 -0.362820D-01 -0.716052D-03 -0.881620D-04 -0.116361D-02 -0.139753D-03 - 11 12 13 14 15 - 11 0.125589D+00 - 12 0.109495D+00 0.201628D+00 - 13 0.649257D-02 -0.211574D-02 0.930548D-01 - 14 -0.146431D-01 0.306643D-02 0.868485D-01 0.266018D+00 - 15 -0.225030D-01 0.431415D-02 -0.133439D-01 -0.314341D-01 0.543218D-01 - 16 0.161778D-03 0.253038D-03 -0.551428D-02 0.957980D-03 0.306630D-03 - 17 0.682440D-03 0.105738D-03 0.116501D-02 0.141205D-02 -0.291001D-03 - 18 0.729630D-03 0.139837D-02 0.123859D-02 0.171031D-03 0.147542D-02 - 19 0.574684D-03 0.796701D-04 0.163881D-02 -0.654740D-04 -0.160519D-03 - 20 0.203413D-03 0.243029D-03 0.222595D-03 0.119824D-02 -0.442044D-03 - 21 -0.179977D-03 -0.134970D-02 -0.461456D-03 -0.263779D-03 -0.841991D-04 - 16 17 18 19 20 - 16 0.128468D+00 - 17 0.118491D+00 0.246645D+00 - 18 0.979468D-02 0.127517D-01 0.155647D-01 - 19 0.921430D-02 -0.130443D-01 0.331130D-02 0.117856D+00 - 20 0.119220D-01 -0.146629D-01 0.684467D-02 -0.109946D+00 0.248460D+00 - 21 0.442731D-03 -0.309501D-02 0.406166D-02 0.329992D-01 -0.630969D-01 - 21 - 21 0.284584D-01 - Cartesian forces in FCRed: - I= 1 X= -4.320631420924D-03 Y= 1.309650456003D-03 Z= -2.502283338048D-03 - I= 2 X= 3.338868546402D-03 Y= 2.408249997676D-03 Z= 1.264363341389D-02 - I= 3 X= 6.945243269570D-03 Y= -7.149927296176D-03 Z= 1.240930378408D-02 - I= 4 X= 2.031085470708D-03 Y= -8.291328178358D-03 Z= -1.012259311741D-02 - I= 5 X= 3.786299976232D-03 Y= 1.359204296188D-02 Z= -2.508724571659D-03 - I= 6 X= -6.949857589149D-03 Y= -1.187482750487D-02 Z= -4.490687603100D-03 - I= 7 X= -4.831008252866D-03 Y= 1.000613956384D-02 Z= -5.428648567775D-03 - Cartesian force constants in FCRed: - 1 2 3 4 5 - 1 0.460484D+00 - 2 0.184579D-01 0.528580D+00 - 3 0.355833D-02 -0.747045D-02 0.458771D+00 - 4 -0.217810D+00 -0.853710D-03 0.294299D-01 0.500917D+00 - 5 0.684029D-02 -0.851536D-01 0.340596D-02 -0.362619D-02 0.561452D+00 - 6 0.103404D-01 0.417826D-02 -0.481362D-01 0.197654D-01 -0.490992D-01 - 7 -0.874874D-01 0.368433D-01 -0.781072D-01 -0.173064D-01 0.159233D-01 - 8 0.333216D-01 -0.869566D-01 0.719324D-01 0.511939D-02 -0.921054D-03 - 9 -0.718171D-01 0.724311D-01 -0.178528D+00 0.168593D-03 -0.331775D-02 - 10 -0.541798D-01 0.256441D-01 0.429576D-01 -0.148497D-01 0.184750D-01 - 11 0.209251D-01 -0.118366D+00 -0.971480D-01 0.490286D-02 -0.314037D-03 - 12 0.364235D-01 -0.978752D-01 -0.182860D+00 0.431320D-02 -0.763246D-03 - 13 -0.820072D-01 -0.763775D-01 0.115423D-01 -0.142761D-01 -0.311963D-01 - 14 -0.799458D-01 -0.246172D+00 0.283414D-01 0.148325D-02 0.291319D-02 - 15 0.121962D-01 0.284941D-01 -0.557957D-01 0.100169D-02 0.388630D-02 - 16 -0.969112D-02 -0.253313D-01 -0.109693D-02 -0.123738D+00 -0.106372D+00 - 17 0.289194D-02 0.467998D-02 -0.772156D-03 -0.108501D+00 -0.238734D+00 - 18 0.463455D-02 0.318176D-02 0.189614D-03 -0.178900D-01 -0.237754D-01 - 19 -0.930800D-02 0.216171D-01 -0.828404D-02 -0.112937D+00 0.999559D-01 - 20 -0.249099D-02 0.338710D-02 0.171077D-02 0.101475D+00 -0.239243D+00 - 21 0.466409D-02 -0.293953D-02 0.635948D-02 -0.367888D-01 0.696634D-01 - 6 7 8 9 10 - 6 0.102867D+00 - 7 -0.180948D-01 0.100509D+00 - 8 -0.548352D-03 -0.448755D-01 0.911219D-01 - 9 0.673218D-02 0.822346D-01 -0.794105D-01 0.197831D+00 - 10 0.226980D-01 0.335838D-02 -0.748986D-02 -0.107895D-01 0.646973D-01 - 11 -0.782982D-03 -0.269884D-02 0.684749D-02 0.103893D-01 -0.303581D-01 - 12 -0.845949D-03 0.437044D-02 -0.142718D-01 -0.222849D-01 -0.433241D-01 - 13 0.352445D-02 0.515346D-02 0.128450D-01 -0.384279D-03 0.195051D-02 - 14 -0.623366D-03 -0.377621D-02 -0.107263D-01 0.742346D-03 -0.550224D-02 - 15 -0.140315D-02 0.100698D-01 0.222897D-01 -0.282831D-02 -0.100699D-01 - 16 -0.906253D-02 0.613514D-04 0.170879D-03 -0.637626D-03 0.119965D-02 - 17 -0.895324D-02 -0.659207D-03 -0.226825D-04 0.253994D-03 -0.343113D-03 - 18 -0.229316D-01 0.243174D-03 0.966445D-04 0.241824D-03 -0.133231D-02 - 19 -0.291710D-01 -0.428852D-02 0.908449D-03 0.122534D-02 -0.217636D-02 - 20 0.558289D-01 -0.756829D-03 0.657270D-03 -0.108842D-02 -0.425831D-03 - 21 -0.362820D-01 -0.716052D-03 -0.881620D-04 -0.116361D-02 -0.139753D-03 - 11 12 13 14 15 - 11 0.125589D+00 - 12 0.109495D+00 0.201628D+00 - 13 0.649257D-02 -0.211574D-02 0.930548D-01 - 14 -0.146431D-01 0.306643D-02 0.868485D-01 0.266018D+00 - 15 -0.225030D-01 0.431415D-02 -0.133439D-01 -0.314341D-01 0.543218D-01 - 16 0.161778D-03 0.253038D-03 -0.551428D-02 0.957980D-03 0.306630D-03 - 17 0.682440D-03 0.105738D-03 0.116501D-02 0.141205D-02 -0.291001D-03 - 18 0.729630D-03 0.139837D-02 0.123859D-02 0.171031D-03 0.147542D-02 - 19 0.574684D-03 0.796701D-04 0.163881D-02 -0.654740D-04 -0.160519D-03 - 20 0.203413D-03 0.243029D-03 0.222595D-03 0.119824D-02 -0.442044D-03 - 21 -0.179977D-03 -0.134970D-02 -0.461456D-03 -0.263779D-03 -0.841991D-04 - 16 17 18 19 20 - 16 0.128468D+00 - 17 0.118491D+00 0.246645D+00 - 18 0.979468D-02 0.127517D-01 0.155647D-01 - 19 0.921430D-02 -0.130443D-01 0.331130D-02 0.117856D+00 - 20 0.119220D-01 -0.146629D-01 0.684467D-02 -0.109946D+00 0.248460D+00 - 21 0.442731D-03 -0.309501D-02 0.406166D-02 0.329992D-01 -0.630969D-01 - 21 - 21 0.284584D-01 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal forces: - 1 - 1 -0.873178D-02 - 2 -0.159089D-01 - 3 -0.131667D-01 - 4 -0.142066D-01 - 5 -0.140384D-01 - 6 -0.120864D-01 - 7 -0.370476D-03 - 8 0.142385D-02 - 9 0.201371D-02 - 10 -0.286363D-03 - 11 -0.146508D-02 - 12 -0.151794D-02 - 13 0.107485D-02 - 14 0.204824D-02 - 15 -0.117959D-02 - 16 -0.186772D-02 - 17 0.182795D-02 - 18 -0.220145D-02 - 19 0.149422D-02 - 20 -0.258995D-02 - 21 0.110572D-02 - Internal force constants: - 1 2 3 4 5 - 1 0.295300D+00 - 2 0.113869D-01 0.287154D+00 - 3 0.113740D-01 0.435168D-02 0.291807D+00 - 4 0.475702D-02 0.275608D-02 0.261238D-02 0.306717D+00 - 5 0.398884D-02 0.346629D-03 0.610379D-03 -0.859202D-03 0.320676D+00 - 6 0.293663D-02 -0.277198D-03 -0.198407D-03 0.856454D-03 0.134752D-02 - 7 0.161391D-01 0.278792D-02 -0.663702D-02 -0.573521D-02 -0.624373D-04 - 8 0.164310D-01 -0.690943D-02 0.135572D-02 -0.580019D-02 -0.140305D-02 - 9 0.172468D-01 -0.582758D-02 -0.537233D-02 0.184712D-02 0.372432D-02 - 10 -0.197248D-01 0.647651D-02 0.670564D-02 -0.946614D-03 -0.156405D-03 - 11 -0.168794D-01 0.536669D-02 -0.114406D-02 0.548957D-02 -0.147110D-02 - 12 -0.163463D-01 -0.123942D-02 0.592544D-02 0.553074D-02 -0.853539D-03 - 13 0.104102D-01 -0.329699D-03 -0.176560D-02 0.375572D-02 0.464916D-02 - 14 0.139072D-01 0.174299D-02 0.217067D-02 -0.291616D-02 -0.931982D-02 - 15 -0.186527D-01 -0.147229D-02 -0.536469D-03 -0.628904D-03 0.572248D-02 - 16 -0.568651D-02 -0.100682D-03 0.593557D-02 -0.443170D-02 -0.243372D-02 - 17 0.640208D-03 -0.654975D-03 0.550274D-02 -0.417247D-02 0.143524D-02 - 18 -0.208482D-02 -0.549755D-02 0.911327D-03 0.424012D-02 -0.127973D-02 - 19 0.424190D-02 -0.605184D-02 0.478498D-03 0.449935D-02 0.258923D-02 - 20 -0.403340D-02 0.462090D-02 -0.388998D-02 -0.857895D-04 -0.175246D-02 - 21 0.229332D-02 0.406660D-02 -0.432281D-02 0.173444D-03 0.211650D-02 - 6 7 8 9 10 - 6 0.327829D+00 - 7 0.312459D-02 0.966765D-01 - 8 0.849905D-03 -0.143802D-01 0.960337D-01 - 9 -0.203265D-02 -0.218778D-01 -0.207677D-01 0.103165D+00 - 10 -0.162021D-02 -0.368212D-01 -0.367886D-01 0.100487D-01 0.533910D-01 - 11 -0.438303D-03 -0.356329D-01 0.917069D-02 -0.388241D-01 0.683066D-02 - 12 0.585621D-04 0.919826D-02 -0.358741D-01 -0.375530D-01 0.677058D-02 - 13 -0.874289D-02 -0.659549D-02 -0.600871D-02 0.141531D-01 0.361068D-02 - 14 0.392162D-02 0.954331D-02 0.457701D-02 -0.982126D-02 -0.530373D-02 - 15 0.596279D-02 -0.240409D-02 0.642663D-03 -0.326928D-02 0.156946D-02 - 16 -0.181368D-02 -0.297647D-03 0.742595D-02 -0.820569D-02 0.971829D-02 - 17 0.229223D-02 0.118640D-03 0.596527D-02 -0.693373D-02 0.992639D-02 - 18 -0.234873D-02 -0.693747D-02 0.370658D-05 0.685641D-02 -0.947603D-02 - 19 0.175719D-02 -0.652118D-02 -0.145698D-02 0.812837D-02 -0.926793D-02 - 20 -0.163260D-02 0.576819D-02 -0.534128D-02 -0.832158D-03 -0.192811D-04 - 21 0.247332D-02 0.618447D-02 -0.680197D-02 0.439799D-03 0.188823D-03 - 11 12 13 14 15 - 11 0.547200D-01 - 12 0.794605D-02 0.538770D-01 - 13 -0.319271D-02 -0.240973D-02 0.841317D-01 - 14 0.132220D-03 0.878675D-03 -0.386962D-01 0.843694D-01 - 15 0.236697D-02 0.145749D-02 -0.380256D-01 -0.388316D-01 0.663855D-01 - 16 -0.798798D-02 -0.136751D-03 -0.406546D-02 -0.829559D-03 0.204551D-02 - 17 -0.874101D-02 0.133614D-03 0.324500D-03 0.196069D-02 -0.334494D-03 - 18 0.381001D-03 0.891640D-02 -0.418553D-03 -0.331413D-02 0.120428D-02 - 19 -0.372028D-03 0.918676D-02 0.397141D-02 -0.523872D-03 -0.117572D-02 - 20 0.101813D-01 -0.988422D-02 -0.281355D-02 -0.923318D-03 0.112033D-02 - 21 0.942822D-02 -0.961385D-02 0.157641D-02 0.186694D-02 -0.125967D-02 - 16 17 18 19 20 - 16 0.138179D-01 - 17 0.848825D-02 0.124453D-01 - 18 -0.303450D-02 -0.793765D-02 0.133111D-01 - 19 -0.836413D-02 -0.398064D-02 0.840799D-02 0.127915D-01 - 20 -0.235913D-02 -0.747363D-02 -0.255382D-02 -0.766831D-02 0.140885D-01 - 21 -0.768876D-02 -0.351661D-02 -0.745697D-02 -0.328482D-02 0.897402D-02 - 21 - 21 0.131462D-01 - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.295300D+00 - 2 0.113869D-01 0.287154D+00 - 3 0.113740D-01 0.435168D-02 0.291807D+00 - 4 0.475702D-02 0.275608D-02 0.261238D-02 0.306717D+00 - 5 0.398884D-02 0.346629D-03 0.610379D-03 -0.859202D-03 0.320676D+00 - 6 0.293663D-02 -0.277198D-03 -0.198407D-03 0.856454D-03 0.134752D-02 - 7 0.161391D-01 0.278792D-02 -0.663702D-02 -0.573521D-02 -0.624373D-04 - 8 0.164310D-01 -0.690943D-02 0.135572D-02 -0.580019D-02 -0.140305D-02 - 9 0.172468D-01 -0.582758D-02 -0.537233D-02 0.184712D-02 0.372432D-02 - 10 -0.197248D-01 0.647651D-02 0.670564D-02 -0.946614D-03 -0.156405D-03 - 11 -0.168794D-01 0.536669D-02 -0.114406D-02 0.548957D-02 -0.147110D-02 - 12 -0.163463D-01 -0.123942D-02 0.592544D-02 0.553074D-02 -0.853539D-03 - 13 0.104102D-01 -0.329699D-03 -0.176560D-02 0.375572D-02 0.464916D-02 - 14 0.139072D-01 0.174299D-02 0.217067D-02 -0.291616D-02 -0.931982D-02 - 15 -0.186527D-01 -0.147229D-02 -0.536469D-03 -0.628904D-03 0.572248D-02 - 16 -0.568651D-02 -0.100682D-03 0.593557D-02 -0.443170D-02 -0.243372D-02 - 17 0.640208D-03 -0.654975D-03 0.550274D-02 -0.417247D-02 0.143524D-02 - 18 -0.208482D-02 -0.549755D-02 0.911327D-03 0.424012D-02 -0.127973D-02 - 19 0.424190D-02 -0.605184D-02 0.478498D-03 0.449935D-02 0.258923D-02 - 20 -0.403340D-02 0.462090D-02 -0.388998D-02 -0.857895D-04 -0.175246D-02 - 21 0.229332D-02 0.406660D-02 -0.432281D-02 0.173444D-03 0.211650D-02 - 6 7 8 9 10 - 6 0.327829D+00 - 7 0.312459D-02 0.966765D-01 - 8 0.849905D-03 -0.143802D-01 0.960337D-01 - 9 -0.203265D-02 -0.218778D-01 -0.207677D-01 0.103165D+00 - 10 -0.162021D-02 -0.368212D-01 -0.367886D-01 0.100487D-01 0.533910D-01 - 11 -0.438303D-03 -0.356329D-01 0.917069D-02 -0.388241D-01 0.683066D-02 - 12 0.585621D-04 0.919826D-02 -0.358741D-01 -0.375530D-01 0.677058D-02 - 13 -0.874289D-02 -0.659549D-02 -0.600871D-02 0.141531D-01 0.361068D-02 - 14 0.392162D-02 0.954331D-02 0.457701D-02 -0.982126D-02 -0.530373D-02 - 15 0.596279D-02 -0.240409D-02 0.642663D-03 -0.326928D-02 0.156946D-02 - 16 -0.181368D-02 -0.297647D-03 0.742595D-02 -0.820569D-02 0.971829D-02 - 17 0.229223D-02 0.118640D-03 0.596527D-02 -0.693373D-02 0.992639D-02 - 18 -0.234873D-02 -0.693747D-02 0.370658D-05 0.685641D-02 -0.947603D-02 - 19 0.175719D-02 -0.652118D-02 -0.145698D-02 0.812837D-02 -0.926793D-02 - 20 -0.163260D-02 0.576819D-02 -0.534128D-02 -0.832158D-03 -0.192811D-04 - 21 0.247332D-02 0.618447D-02 -0.680197D-02 0.439799D-03 0.188823D-03 - 11 12 13 14 15 - 11 0.547200D-01 - 12 0.794605D-02 0.538770D-01 - 13 -0.319271D-02 -0.240973D-02 0.841317D-01 - 14 0.132220D-03 0.878675D-03 -0.386962D-01 0.843694D-01 - 15 0.236697D-02 0.145749D-02 -0.380256D-01 -0.388316D-01 0.663855D-01 - 16 -0.798798D-02 -0.136751D-03 -0.406546D-02 -0.829559D-03 0.204551D-02 - 17 -0.874101D-02 0.133614D-03 0.324500D-03 0.196069D-02 -0.334494D-03 - 18 0.381001D-03 0.891640D-02 -0.418553D-03 -0.331413D-02 0.120428D-02 - 19 -0.372028D-03 0.918676D-02 0.397141D-02 -0.523872D-03 -0.117572D-02 - 20 0.101813D-01 -0.988422D-02 -0.281355D-02 -0.923318D-03 0.112033D-02 - 21 0.942822D-02 -0.961385D-02 0.157641D-02 0.186694D-02 -0.125967D-02 - 16 17 18 19 20 - 16 0.138179D-01 - 17 0.848825D-02 0.124453D-01 - 18 -0.303450D-02 -0.793765D-02 0.133111D-01 - 19 -0.836413D-02 -0.398064D-02 0.840799D-02 0.127915D-01 - 20 -0.235913D-02 -0.747363D-02 -0.255382D-02 -0.766831D-02 0.140885D-01 - 21 -0.768876D-02 -0.351661D-02 -0.745697D-02 -0.328482D-02 0.897402D-02 - 21 - 21 0.131462D-01 - Final forces over variables, Energy=-7.91322585D+01: - -8.73178142D-03-1.59088525D-02-1.31666871D-02-1.42065824D-02 - -1.40383766D-02-1.20864331D-02-3.70476095D-04 1.42385392D-03 - 2.01371185D-03-2.86362808D-04-1.46508399D-03-1.51793573D-03 - 1.07484932D-03 2.04824055D-03-1.17958825D-03-1.86771540D-03 - 1.82795481D-03-2.20144907D-03 1.49422114D-03-2.58995027D-03 - 1.10571994D-03 - Leave Link 716 at Wed May 22 09:23:43 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.015908853 RMS 0.007194627 - Search for a local minimum. - Step number 1 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .71946D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.00011 0.01390 0.05445 0.05597 0.10652 - Eigenvalues --- 0.10947 0.11749 0.13430 0.16047 0.28486 - Eigenvalues --- 0.28927 0.30589 0.31713 0.32271 0.32953 - Eigenvalue 1 is -1.06D-04 should be greater than 0.000000 Eigenvector: - D2 D4 D6 D1 D3 - 1 0.45080 0.45070 0.43255 0.37373 0.37362 - D5 A5 A8 A6 A7 - 1 0.35547 -0.01484 0.01384 0.01144 0.01138 - RFO step: Lambda=-4.83867893D-03 EMin=-1.05736349D-04 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.09145907 RMS(Int)= 0.12116241 - Iteration 2 RMS(Cart)= 0.07648268 RMS(Int)= 0.03115092 - Iteration 3 RMS(Cart)= 0.02254585 RMS(Int)= 0.00139969 - Iteration 4 RMS(Cart)= 0.00065536 RMS(Int)= 0.00119630 - Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00119630 - ITry= 1 IFail=0 DXMaxC= 5.01D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84046 -0.00873 0.00000 -0.03769 -0.03769 2.80277 - R2 2.11590 -0.01591 0.00000 -0.05713 -0.05713 2.05877 - R3 2.10941 -0.01317 0.00000 -0.03405 -0.03405 2.07536 - R4 2.09792 -0.01421 0.00000 -0.04335 -0.04335 2.05457 - R5 2.08373 -0.01404 0.00000 -0.04400 -0.04400 2.03973 - R6 2.07609 -0.01209 0.00000 -0.03757 -0.03757 2.03852 - A1 1.94954 -0.00037 0.00000 -0.00314 -0.00315 1.94640 - A2 1.93440 0.00142 0.00000 0.01063 0.01062 1.94502 - A3 1.93849 0.00201 0.00000 0.01210 0.01209 1.95058 - A4 1.85171 -0.00029 0.00000 0.00178 0.00177 1.85348 - A5 1.89412 -0.00147 0.00000 0.00079 0.00078 1.89490 - A6 1.89251 -0.00152 0.00000 -0.02352 -0.02352 1.86899 - A7 2.06978 0.00107 0.00000 0.01711 0.01405 2.08384 - A8 2.07411 0.00205 0.00000 0.02785 0.02479 2.09890 - A9 2.02474 -0.00118 0.00000 0.01924 0.01597 2.04071 - D1 1.27393 -0.00187 0.00000 -0.48667 -0.48701 0.78693 - D2 -2.38288 0.00183 0.00000 -0.34757 -0.34724 -2.73012 - D3 -0.78694 -0.00220 0.00000 -0.49383 -0.49417 -1.28110 - D4 1.83944 0.00149 0.00000 -0.35473 -0.35440 1.48504 - D5 -2.89191 -0.00259 0.00000 -0.47936 -0.47969 2.91159 - D6 -0.26553 0.00111 0.00000 -0.34026 -0.33992 -0.60546 - Item Value Threshold Converged? - Maximum Force 0.015909 0.000450 NO - RMS Force 0.007195 0.000300 NO - Maximum Displacement 0.500975 0.001800 NO - RMS Displacement 0.185497 0.001200 NO - Predicted change in Energy=-3.055295D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 22 09:23:43 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.616291 0.013871 0.017435 - 2 6 0 0.857130 -0.062617 -0.134085 - 3 1 0 -1.069342 0.607457 -0.775853 - 4 1 0 -0.898134 0.498549 0.961767 - 5 1 0 -1.073384 -0.972604 0.015839 - 6 1 0 1.413461 0.833695 -0.362504 - 7 1 0 1.407007 -0.880251 0.304986 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.483164 0.000000 - 3 H 1.089452 2.138261 0.000000 - 4 H 1.098232 2.144003 1.749427 0.000000 - 5 H 1.087231 2.139495 1.767311 1.757778 0.000000 - 6 H 2.221791 1.079378 2.527123 2.685049 3.096815 - 7 H 2.230666 1.078737 3.084444 2.765163 2.498895 - 6 7 - 6 H 0.000000 - 7 H 1.839346 0.000000 - Stoichiometry C2H5(2) - Framework group C1[X(C2H5)] - Deg. of freedom 15 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.72D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.690632 0.002727 0.001468 - 2 6 0 -0.791626 0.000471 -0.050309 - 3 1 0 1.111403 -0.830684 -0.560033 - 4 1 0 1.056531 -0.105887 1.031241 - 5 1 0 1.106171 0.928344 -0.389213 - 6 1 0 -1.325648 -0.925107 0.101947 - 7 1 0 -1.342493 0.914148 0.109104 - --------------------------------------------------------------------- - Rotational constants (GHZ): 103.8247169 22.9588911 21.3195735 - Leave Link 202 at Wed May 22 09:23:43 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 92 were deleted. - There are 145 symmetry adapted cartesian basis functions of A symmetry. - There are 130 symmetry adapted basis functions of A symmetry. - 130 basis functions, 189 primitive gaussians, 145 cartesian basis functions - 9 alpha electrons 8 beta electrons - nuclear repulsion energy 37.1000172810 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Wed May 22 09:23:44 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 130 RedAO= T EigKep= 1.19D-03 NBF= 130 - NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 145 145 145 145 145 MxSgAt= 7 MxSgA2= 7. - Leave Link 302 at Wed May 22 09:23:44 2019, MaxMem= 671088640 cpu: 5.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 22 09:23:44 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-20428.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.991337 0.131296 -0.002554 0.002209 Ang= 15.09 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -79.1260599634041 - Leave Link 401 at Wed May 22 09:23:44 2019, MaxMem= 671088640 cpu: 9.2 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=91947745. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 598528511 LenY= 598507045 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -79.1171072741115 - DIIS: error= 1.25D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.1171072741115 IErMin= 1 ErrMin= 1.25D-02 - ErrMax= 1.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-02 BMatP= 5.11D-02 - IDIUse=3 WtCom= 8.75D-01 WtEn= 1.25D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=2.08D-03 MaxDP=6.15D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -79.0309866648814 Delta-E= 0.086120609230 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.38D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -79.1171072741115 IErMin= 1 ErrMin= 1.25D-02 - ErrMax= 4.38D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.20D-01 BMatP= 5.11D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.864D+00 0.136D+00 - Coeff: 0.864D+00 0.136D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.429 Goal= None Shift= 0.000 - RMSDP=7.50D-04 MaxDP=2.13D-02 DE= 8.61D-02 OVMax= 1.15D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -79.1327555547329 Delta-E= -0.101768889851 Rises=F Damp=F - DIIS: error= 4.53D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.1327555547329 IErMin= 3 ErrMin= 4.53D-03 - ErrMax= 4.53D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.87D-03 BMatP= 5.11D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.626D-01 0.817D-01 0.981D+00 - Coeff: -0.626D-01 0.817D-01 0.981D+00 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.404 Goal= None Shift= 0.000 - RMSDP=2.90D-04 MaxDP=9.00D-03 DE=-1.02D-01 OVMax= 3.36D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -79.1348610875347 Delta-E= -0.002105532802 Rises=F Damp=F - DIIS: error= 1.43D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.1348610875347 IErMin= 4 ErrMin= 1.43D-03 - ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.13D-04 BMatP= 4.87D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.213D-01-0.843D-02 0.242D-01 0.101D+01 - Coeff: -0.213D-01-0.843D-02 0.242D-01 0.101D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=8.88D-05 MaxDP=2.67D-03 DE=-2.11D-03 OVMax= 1.20D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -79.1350351404285 Delta-E= -0.000174052894 Rises=F Damp=F - DIIS: error= 6.60D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -79.1350351404285 IErMin= 5 ErrMin= 6.60D-04 - ErrMax= 6.60D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.15D-05 BMatP= 2.13D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.506D-02-0.516D-02-0.998D-01-0.897D-01 0.119D+01 - Coeff: 0.506D-02-0.516D-02-0.998D-01-0.897D-01 0.119D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=5.05D-05 MaxDP=1.64D-03 DE=-1.74D-04 OVMax= 7.37D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -79.1350719898125 Delta-E= -0.000036849384 Rises=F Damp=F - DIIS: error= 1.73D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -79.1350719898125 IErMin= 6 ErrMin= 1.73D-04 - ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.26D-06 BMatP= 3.15D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.202D-02 0.672D-03-0.129D-01-0.111D+00 0.142D+00 0.980D+00 - Coeff: 0.202D-02 0.672D-03-0.129D-01-0.111D+00 0.142D+00 0.980D+00 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=1.26D-05 MaxDP=4.39D-04 DE=-3.68D-05 OVMax= 2.01D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -79.1350745901308 Delta-E= -0.000002600318 Rises=F Damp=F - DIIS: error= 4.14D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -79.1350745901308 IErMin= 7 ErrMin= 4.14D-05 - ErrMax= 4.14D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.26D-07 BMatP= 3.26D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.227D-03 0.637D-03 0.560D-02-0.293D-01-0.767D-01 0.346D+00 - Coeff-Com: 0.753D+00 - Coeff: 0.227D-03 0.637D-03 0.560D-02-0.293D-01-0.767D-01 0.346D+00 - Coeff: 0.753D+00 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=2.97D-06 MaxDP=1.15D-04 DE=-2.60D-06 OVMax= 4.06D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 8 Pass 1 IDiag 1: - E= -79.1350823868103 Delta-E= -0.000007796679 Rises=F Damp=F - DIIS: error= 3.94D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.1350823868103 IErMin= 1 ErrMin= 3.94D-05 - ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.33D-07 BMatP= 5.33D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=2.97D-06 MaxDP=1.15D-04 DE=-7.80D-06 OVMax= 9.11D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -79.1350824629752 Delta-E= -0.000000076165 Rises=F Damp=F - DIIS: error= 6.08D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.1350824629752 IErMin= 2 ErrMin= 6.08D-06 - ErrMax= 6.08D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-08 BMatP= 5.33D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.297D-01 0.103D+01 - Coeff: -0.297D-01 0.103D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=5.12D-07 MaxDP=1.49D-05 DE=-7.62D-08 OVMax= 3.71D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -79.1350824661057 Delta-E= -0.000000003131 Rises=F Damp=F - DIIS: error= 5.47D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.1350824661057 IErMin= 3 ErrMin= 5.47D-06 - ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.88D-09 BMatP= 1.32D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.347D-01 0.403D+00 0.632D+00 - Coeff: -0.347D-01 0.403D+00 0.632D+00 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=2.00D-07 MaxDP=1.30D-05 DE=-3.13D-09 OVMax= 1.48D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -79.1350824676367 Delta-E= -0.000000001531 Rises=F Damp=F - DIIS: error= 1.03D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.1350824676367 IErMin= 4 ErrMin= 1.03D-06 - ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.10D-10 BMatP= 5.88D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.248D-02-0.107D+00-0.987D-02 0.111D+01 - Coeff: 0.248D-02-0.107D+00-0.987D-02 0.111D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=7.78D-08 MaxDP=1.92D-06 DE=-1.53D-09 OVMax= 7.91D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -79.1350824677824 Delta-E= -0.000000000146 Rises=F Damp=F - DIIS: error= 3.16D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -79.1350824677824 IErMin= 5 ErrMin= 3.16D-07 - ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.82D-11 BMatP= 2.10D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.290D-02-0.382D-01-0.563D-01 0.313D-01 0.106D+01 - Coeff: 0.290D-02-0.382D-01-0.563D-01 0.313D-01 0.106D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=2.76D-08 MaxDP=6.42D-07 DE=-1.46D-10 OVMax= 3.34D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -79.1350824677981 Delta-E= -0.000000000016 Rises=F Damp=F - DIIS: error= 9.59D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -79.1350824677981 IErMin= 6 ErrMin= 9.59D-08 - ErrMax= 9.59D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-12 BMatP= 1.82D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.550D-03 0.140D-01 0.686D-02-0.106D+00-0.102D+00 0.119D+01 - Coeff: -0.550D-03 0.140D-01 0.686D-02-0.106D+00-0.102D+00 0.119D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=9.89D-09 MaxDP=2.76D-07 DE=-1.58D-11 OVMax= 1.20D-06 - - SCF Done: E(UM062X) = -79.1350824678 A.U. after 13 cycles - NFock= 13 Conv=0.99D-08 -V/T= 2.0062 - = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 - = 0.000000000000E+00 - KE= 7.864984265548D+01 PE=-2.569502878514D+02 EE= 6.206534544718D+01 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7551, after 0.7500 - Leave Link 502 at Wed May 22 09:23:54 2019, MaxMem= 671088640 cpu: 147.9 elap: 9.1 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 9.89D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 12. - PRISM was handed 670941586 working-precision words and 1275 shell-pairs - IPart= 0 NShTot= 1275 NBatch= 45 AvBLen= 28.3 - PrSmSu: NxtVal= 13. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 145 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - IPart= 2 NShTot= 83 NBatch= 34 AvBLen= 2.4 - IPart= 1 NShTot= 92 NBatch= 43 AvBLen= 2.1 - IPart= 14 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 9 NShTot= 60 NBatch= 21 AvBLen= 2.9 - IPart= 12 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 5 NShTot= 66 NBatch= 21 AvBLen= 3.1 - IPart= 3 NShTot= 80 NBatch= 31 AvBLen= 2.6 - IPart= 7 NShTot= 64 NBatch= 21 AvBLen= 3.0 - IPart= 6 NShTot= 64 NBatch= 21 AvBLen= 3.0 - IPart= 10 NShTot= 56 NBatch= 20 AvBLen= 2.8 - IPart= 8 NShTot= 60 NBatch= 21 AvBLen= 2.9 - IPart= 4 NShTot= 75 NBatch= 26 AvBLen= 2.9 - IPart= 17 NShTot= 54 NBatch= 20 AvBLen= 2.7 - IPart= 16 NShTot= 54 NBatch= 20 AvBLen= 2.7 - IPart= 0 NShTot= 94 NBatch= 45 AvBLen= 2.1 - IPart= 18 NShTot= 49 NBatch= 16 AvBLen= 3.1 - IPart= 15 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 19 NShTot= 49 NBatch= 16 AvBLen= 3.1 - IPart= 11 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 13 NShTot= 55 NBatch= 20 AvBLen= 2.8 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 145 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 4. - PRISM was handed 33520346 working-precision words and 1275 shell-pairs - PRISM was handed 33520346 working-precision words and 1275 shell-pairs - PRISM was handed 33520346 working-precision words and 1275 shell-pairs - PRISM was handed 33520346 working-precision words and 1275 shell-pairs - PRISM was handed 33520346 working-precision words and 1275 shell-pairs - PRISM was handed 33520346 working-precision words and 1275 shell-pairs - PRISM was handed 33520346 working-precision words and 1275 shell-pairs - PRISM was handed 33520346 working-precision words and 1275 shell-pairs - PRISM was handed 33520346 working-precision words and 1275 shell-pairs - PRISM was handed 33520346 working-precision words and 1275 shell-pairs - PRISM was handed 33520346 working-precision words and 1275 shell-pairs - PRISM was handed 33520346 working-precision words and 1275 shell-pairs - PRISM was handed 33520346 working-precision words and 1275 shell-pairs - PRISM was handed 33520346 working-precision words and 1275 shell-pairs - PRISM was handed 33520346 working-precision words and 1275 shell-pairs - PRISM was handed 33520346 working-precision words and 1275 shell-pairs - PRISM was handed 33520346 working-precision words and 1275 shell-pairs - PRISM was handed 33520346 working-precision words and 1275 shell-pairs - PRISM was handed 33520346 working-precision words and 1275 shell-pairs - PRISM was handed 33520346 working-precision words and 1275 shell-pairs - IPart= 12 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 14 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 1 NShTot= 644 NBatch= 92 AvBLen= 7.0 - IPart= 2 NShTot= 574 NBatch= 82 AvBLen= 7.0 - IPart= 9 NShTot= 406 NBatch= 58 AvBLen= 7.0 - IPart= 5 NShTot= 483 NBatch= 69 AvBLen= 7.0 - IPart= 11 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 7 NShTot= 448 NBatch= 64 AvBLen= 7.0 - IPart= 8 NShTot= 406 NBatch= 58 AvBLen= 7.0 - IPart= 6 NShTot= 455 NBatch= 65 AvBLen= 7.0 - IPart= 4 NShTot= 525 NBatch= 75 AvBLen= 7.0 - IPart= 10 NShTot= 392 NBatch= 56 AvBLen= 7.0 - IPart= 18 NShTot= 350 NBatch= 50 AvBLen= 7.0 - IPart= 16 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 3 NShTot= 560 NBatch= 80 AvBLen= 7.0 - IPart= 17 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 19 NShTot= 350 NBatch= 50 AvBLen= 7.0 - IPart= 0 NShTot= 672 NBatch= 96 AvBLen= 7.0 - IPart= 15 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 13 NShTot= 378 NBatch= 54 AvBLen= 7.0 - PrSmSu: NxtVal= 81. - Force l701 out - I= 0 X= 1.044545438098D-01 Y= -3.689166351646D-03 Z= 1.014811105844D-01 - I= 1 X= 2.616470484638D+00 Y= 3.452273869693D-02 Z= 3.558956198846D-02 - I= 2 X= -3.088075276132D+00 Y= 9.615306551385D-03 Z= -8.436303834602D-01 - I= 3 X= 1.163787327177D+00 Y= -1.751681539392D+00 Z= -1.155943784306D+00 - I= 4 X= 9.953925375983D-01 Y= -2.310490509605D-01 Z= 2.100852074285D+00 - I= 5 X= 1.167076066317D+00 Y= 1.960238582447D+00 Z= -8.105261046643D-01 - I= 6 X= -1.405385118285D+00 Y= -1.911657782052D+00 Z= 3.344446633265D-01 - I= 7 X= -1.449266021313D+00 Y= 1.890011744709D+00 Z= 3.392139728303D-01 - Leave Link 701 at Wed May 22 09:23:54 2019, MaxMem= 671088640 cpu: 4.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 22 09:23:54 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670950113 working-precision words and 1275 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 813450 NTPThr= 100 NPartT= 20 Incr= 406 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - IPart= 4 NShTot= 70053 NShNF= 70053 NShFF= 0 MinMC= 7 - NShCPU= 70053 NBCPU= 1617 AvBCPU= 43.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 71871 NShNF= 71871 NShFF= 0 MinMC= 7 - NShCPU= 71871 NBCPU= 1679 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 29916 NShNF= 29916 NShFF= 0 MinMC= 7 - NShCPU= 29916 NBCPU= 790 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 30198 NShNF= 30198 NShFF= 0 MinMC= 7 - NShCPU= 30198 NBCPU= 749 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 37864 NShNF= 37864 NShFF= 0 MinMC= 7 - NShCPU= 37864 NBCPU= 970 AvBCPU= 39.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 29818 NShNF= 29818 NShFF= 0 MinMC= 7 - NShCPU= 29818 NBCPU= 868 AvBCPU= 34.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 26012 NShNF= 26012 NShFF= 0 MinMC= 7 - NShCPU= 26012 NBCPU= 737 AvBCPU= 35.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 29981 NShNF= 29981 NShFF= 0 MinMC= 7 - NShCPU= 29981 NBCPU= 846 AvBCPU= 35.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 69124 NShNF= 69124 NShFF= 0 MinMC= 7 - NShCPU= 69124 NBCPU= 1574 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 23567 NShNF= 23567 NShFF= 0 MinMC= 7 - NShCPU= 23567 NBCPU= 574 AvBCPU= 41.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 39146 NShNF= 39146 NShFF= 0 MinMC= 7 - NShCPU= 39146 NBCPU= 967 AvBCPU= 40.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 32735 NShNF= 32735 NShFF= 0 MinMC= 7 - NShCPU= 32735 NBCPU= 791 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 38738 NShNF= 38738 NShFF= 0 MinMC= 7 - NShCPU= 38738 NBCPU= 854 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 38549 NShNF= 38549 NShFF= 0 MinMC= 7 - NShCPU= 38549 NBCPU= 958 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 30342 NShNF= 30342 NShFF= 0 MinMC= 7 - NShCPU= 30342 NBCPU= 782 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 37931 NShNF= 37931 NShFF= 0 MinMC= 7 - NShCPU= 37931 NBCPU= 881 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 77450 NShNF= 77450 NShFF= 0 MinMC= 7 - NShCPU= 77450 NBCPU= 1714 AvBCPU= 45.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 30035 NShNF= 30035 NShFF= 0 MinMC= 7 - NShCPU= 30035 NBCPU= 916 AvBCPU= 32.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 29887 NShNF= 29887 NShFF= 0 MinMC= 7 - NShCPU= 29887 NBCPU= 778 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 33217 NShNF= 33217 NShFF= 0 MinMC= 7 - NShCPU= 33217 NBCPU= 938 AvBCPU= 35.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 879803 LenVP= 33520149 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.96 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 10585 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 9 11585 of 12868 points in 12 batches and 63 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 8 12127 of 13618 points in 15 batches and 114 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 1 5098 of 5324 points in 5 batches and 29 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 4 10803 of 11632 points in 9 batches and 41 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 15 5445 of 5744 points in 4 batches and 15 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 13 5376 of 5956 points in 7 batches and 53 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 19 5486 of 5928 points in 6 batches and 37 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 11 6079 of 6532 points in 7 batches and 45 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 18 5897 of 6146 points in 4 batches and 35 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 17 6514 of 7108 points in 7 batches and 50 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 10 6115 of 6504 points in 6 batches and 31 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 0 5901 of 5948 points in 4 batches and 15 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 12 6724 of 7508 points in 8 batches and 57 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 3 6090 of 6532 points in 7 batches and 48 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 7 6713 of 7164 points in 6 batches and 44 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 2 6467 of 6862 points in 6 batches and 38 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 6 5995 of 6518 points in 7 batches and 52 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 14 6549 of 6918 points in 5 batches and 26 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 5 10825 of 11364 points in 9 batches and 70 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 16 8397 of 8928 points in 6 batches and 23 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - Force at end of L703 - I= 0 X= 1.044545438098D-01 Y= -3.689166351646D-03 Z= 1.014811105844D-01 - I= 1 X= -1.151412232718D-04 Y= 7.965415271270D-04 Z= -9.101206823491D-04 - I= 2 X= 2.119569018983D-04 Y= 7.050810650552D-04 Z= -3.217742902248D-03 - I= 3 X= -4.695289744883D-04 Y= 3.734588186006D-04 Z= 8.749700247994D-04 - I= 4 X= -9.315434372903D-05 Y= -5.601044090234D-04 Z= 2.628192450072D-04 - I= 5 X= -8.423809511571D-04 Y= -9.654237608299D-04 Z= 5.932945204609D-04 - I= 6 X= 8.660140037675D-04 Y= 3.655444887538D-04 Z= 1.345587999578D-03 - I= 7 X= 4.422345870023D-04 Y= -7.150977296768D-04 Z= 1.051191794759D-03 - Leave Link 703 at Wed May 22 09:23:56 2019, MaxMem= 671088640 cpu: 39.1 elap: 2.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 234 IFX = 255 IFXYZ = 276 - IFFX = 297 IFFFX = 297 IFLen = 21 - IFFLen= 0 IFFFLn= 0 IEDerv= 297 - LEDerv= 1061 IFroze= 1630 ICStrt= 35776 - Dipole = 1.04454544D-01-3.68916635D-03 1.01481111D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000115141 0.000796542 -0.000910121 - 2 6 0.000211957 0.000705081 -0.003217743 - 3 1 -0.000469529 0.000373459 0.000874970 - 4 1 -0.000093154 -0.000560104 0.000262819 - 5 1 -0.000842381 -0.000965424 0.000593295 - 6 1 0.000866014 0.000365544 0.001345588 - 7 1 0.000442235 -0.000715098 0.001051192 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003217743 RMS 0.000985339 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1060 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000032453 0.001073459 0.000568056 - 2 6 0.000474979 0.001800716 0.002725390 - 3 1 -0.000532408 0.000054295 -0.000916022 - 4 1 -0.000120899 -0.000612797 -0.000036490 - 5 1 -0.000899107 -0.001078824 -0.000146256 - 6 1 0.000761501 -0.000175628 -0.001443427 - 7 1 0.000348387 -0.001061221 -0.000751251 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002725390 RMS 0.000985339 - Final forces over variables, Energy=-7.91350825D+01: - -8.73178142D-03-1.59088525D-02-1.31666871D-02-1.42065824D-02 - -1.40383766D-02-1.20864331D-02-3.70476095D-04 1.42385392D-03 - 2.01371185D-03-2.86362808D-04-1.46508399D-03-1.51793573D-03 - 1.07484932D-03 2.04824055D-03-1.17958825D-03-1.86771540D-03 - 1.82795481D-03-2.20144907D-03 1.49422114D-03-2.58995027D-03 - 1.10571994D-03 - Leave Link 716 at Wed May 22 09:23:56 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001491341 RMS 0.000747302 - Search for a local minimum. - Step number 2 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .74730D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -2.82D-03 DEPred=-3.06D-03 R= 9.24D-01 - TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 5.0454D-01 3.1266D+00 - Trust test= 9.24D-01 RLast= 1.04D+00 DXMaxT set to 5.05D-01 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- -0.00013 0.01256 0.05436 0.05584 0.10556 - Eigenvalues --- 0.10962 0.11736 0.13429 0.16001 0.28003 - Eigenvalues --- 0.28666 0.30627 0.31889 0.32520 0.33522 - Eigenvalue 1 is -1.34D-04 should be greater than 0.000000 Eigenvector: - D2 D4 D6 D1 D3 - 1 0.46499 0.46367 0.44506 0.35793 0.35661 - D5 A5 A8 R3 A7 - 1 0.33800 -0.01674 0.01477 -0.01269 0.01088 - RFO step: Lambda=-3.39688067D-04 EMin=-1.34350066D-04 - Quartic linear search produced a step of 0.05659. - Iteration 1 RMS(Cart)= 0.08654556 RMS(Int)= 0.10930716 - Iteration 2 RMS(Cart)= 0.06195901 RMS(Int)= 0.03019002 - Iteration 3 RMS(Cart)= 0.02137717 RMS(Int)= 0.00275382 - Iteration 4 RMS(Cart)= 0.00057856 RMS(Int)= 0.00267338 - Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00267338 - ITry= 1 IFail=0 DXMaxC= 4.54D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.80277 0.00149 -0.00213 0.00072 -0.00142 2.80136 - R2 2.05877 0.00092 -0.00323 0.00492 0.00169 2.06046 - R3 2.07536 -0.00027 -0.00193 -0.01265 -0.01458 2.06078 - R4 2.05457 0.00136 -0.00245 0.00061 -0.00184 2.05272 - R5 2.03973 0.00055 -0.00249 -0.00716 -0.00965 2.03008 - R6 2.03852 0.00068 -0.00213 -0.00616 -0.00829 2.03023 - A1 1.94640 0.00007 -0.00018 0.00149 0.00125 1.94765 - A2 1.94502 0.00030 0.00060 0.01285 0.01338 1.95840 - A3 1.95058 0.00024 0.00068 -0.00054 0.00009 1.95067 - A4 1.85348 0.00021 0.00010 0.00270 0.00274 1.85622 - A5 1.89490 -0.00047 0.00004 -0.02225 -0.02225 1.87265 - A6 1.86899 -0.00039 -0.00133 0.00526 0.00387 1.87286 - A7 2.08384 0.00109 0.00080 0.02568 0.01944 2.10328 - A8 2.09890 -0.00009 0.00140 0.02022 0.01459 2.11350 - A9 2.04071 -0.00044 0.00090 0.02129 0.01507 2.05578 - D1 0.78693 -0.00055 -0.02756 0.30755 0.27968 1.06661 - D2 -2.73012 0.00102 -0.01965 0.51486 0.49553 -2.23459 - D3 -1.28110 -0.00106 -0.02797 0.29465 0.26637 -1.01473 - D4 1.48504 0.00051 -0.02006 0.50196 0.48222 1.96726 - D5 2.91159 -0.00094 -0.02715 0.27953 0.25206 -3.11954 - D6 -0.60546 0.00064 -0.01924 0.48683 0.46790 -0.13755 - Item Value Threshold Converged? - Maximum Force 0.001491 0.000450 NO - RMS Force 0.000747 0.000300 NO - Maximum Displacement 0.454492 0.001800 NO - RMS Displacement 0.164591 0.001200 NO - Predicted change in Energy=-3.104228D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 22 09:23:56 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.615135 0.024138 0.034284 - 2 6 0 0.861342 -0.033756 -0.084949 - 3 1 0 -1.070826 0.483841 -0.843141 - 4 1 0 -0.936494 0.615305 0.892468 - 5 1 0 -1.049588 -0.965532 0.142705 - 6 1 0 1.436759 0.868602 -0.178260 - 7 1 0 1.394388 -0.954497 0.064479 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.482415 0.000000 - 3 H 1.090347 2.139167 0.000000 - 4 H 1.090517 2.146821 1.745757 0.000000 - 5 H 1.086255 2.138150 1.753005 1.753277 0.000000 - 6 H 2.229028 1.074272 2.622611 2.615903 3.106281 - 7 H 2.235357 1.074351 2.994974 2.929651 2.445252 - 6 7 - 6 H 0.000000 - 7 H 1.839676 0.000000 - Stoichiometry C2H5(2) - Framework group C1[X(C2H5)] - Deg. of freedom 15 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.34D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.690825 0.002546 0.002704 - 2 6 0 -0.791401 -0.000338 -0.020810 - 3 1 0 1.106532 -0.554563 -0.837340 - 4 1 0 1.089636 -0.460680 0.905809 - 5 1 0 1.092499 1.010540 -0.047859 - 6 1 0 -1.336064 -0.924087 0.043151 - 7 1 0 -1.349146 0.915541 0.044875 - --------------------------------------------------------------------- - Rotational constants (GHZ): 105.2323901 22.9280903 21.2734209 - Leave Link 202 at Wed May 22 09:23:56 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 92 were deleted. - There are 145 symmetry adapted cartesian basis functions of A symmetry. - There are 130 symmetry adapted basis functions of A symmetry. - 130 basis functions, 189 primitive gaussians, 145 cartesian basis functions - 9 alpha electrons 8 beta electrons - nuclear repulsion energy 37.1438054521 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Wed May 22 09:23:56 2019, MaxMem= 671088640 cpu: 1.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 130 RedAO= T EigKep= 1.09D-03 NBF= 130 - NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 145 145 145 145 145 MxSgAt= 7 MxSgA2= 7. - Leave Link 302 at Wed May 22 09:23:57 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 22 09:23:57 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-20428.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.992948 -0.118518 -0.002466 -0.000940 Ang= -13.62 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -79.1277200968436 - Leave Link 401 at Wed May 22 09:23:57 2019, MaxMem= 671088640 cpu: 8.6 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=91947745. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 598528511 LenY= 598507045 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -79.1194057155848 - DIIS: error= 1.22D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.1194057155848 IErMin= 1 ErrMin= 1.22D-02 - ErrMax= 1.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-02 BMatP= 4.49D-02 - IDIUse=3 WtCom= 8.78D-01 WtEn= 1.22D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Recover alternate guess density for next cycle. - RMSDP=2.06D-03 MaxDP=6.28D-02 OVMax= 0.00D+00 - - Cycle 2 Pass 0 IDiag 1: - E= -79.0302004433931 Delta-E= 0.089205272192 Rises=F Damp=F - Switch densities from cycles 1 and 2 for lowest energy. - DIIS: error= 4.48D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -79.1194057155848 IErMin= 1 ErrMin= 1.22D-02 - ErrMax= 4.48D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.24D-01 BMatP= 4.49D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.901D+00 0.994D-01 - Coeff: 0.901D+00 0.994D-01 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.430 Goal= None Shift= 0.000 - RMSDP=7.01D-04 MaxDP=2.07D-02 DE= 8.92D-02 OVMax= 1.13D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -79.1329022954573 Delta-E= -0.102701852064 Rises=F Damp=F - DIIS: error= 4.08D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.1329022954573 IErMin= 3 ErrMin= 4.08D-03 - ErrMax= 4.08D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.23D-03 BMatP= 4.49D-02 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.776D-01 0.779D-01 0.100D+01 - Coeff: -0.776D-01 0.779D-01 0.100D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=2.99D-04 MaxDP=9.14D-03 DE=-1.03D-01 OVMax= 3.23D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -79.1348582438874 Delta-E= -0.001955948430 Rises=F Damp=F - DIIS: error= 1.40D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.1348582438874 IErMin= 4 ErrMin= 1.40D-03 - ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D-04 BMatP= 4.23D-03 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.185D-01-0.930D-02-0.798D-02 0.104D+01 - Coeff: -0.185D-01-0.930D-02-0.798D-02 0.104D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=9.48D-05 MaxDP=2.75D-03 DE=-1.96D-03 OVMax= 1.14D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -79.1350262023169 Delta-E= -0.000167958430 Rises=F Damp=F - DIIS: error= 6.29D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -79.1350262023169 IErMin= 5 ErrMin= 6.29D-04 - ErrMax= 6.29D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.90D-05 BMatP= 1.91D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.665D-02-0.477D-02-0.108D+00-0.106D+00 0.121D+01 - Coeff: 0.665D-02-0.477D-02-0.108D+00-0.106D+00 0.121D+01 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=5.45D-05 MaxDP=2.00D-03 DE=-1.68D-04 OVMax= 6.90D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -79.1350603426035 Delta-E= -0.000034140287 Rises=F Damp=F - DIIS: error= 1.40D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -79.1350603426035 IErMin= 6 ErrMin= 1.40D-04 - ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-06 BMatP= 2.90D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.974D-03 0.107D-02 0.183D-02-0.890D-01-0.279D-02 0.109D+01 - Coeff: 0.974D-03 0.107D-02 0.183D-02-0.890D-01-0.279D-02 0.109D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=1.19D-05 MaxDP=5.28D-04 DE=-3.41D-05 OVMax= 1.63D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -79.1350619829276 Delta-E= -0.000001640324 Rises=F Damp=F - DIIS: error= 1.88D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -79.1350619829276 IErMin= 7 ErrMin= 1.88D-05 - ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-07 BMatP= 1.57D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.631D-04 0.301D-03 0.515D-02-0.981D-02-0.564D-01 0.181D+00 - Coeff-Com: 0.880D+00 - Coeff: -0.631D-04 0.301D-03 0.515D-02-0.981D-02-0.564D-01 0.181D+00 - Coeff: 0.880D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=1.92D-06 MaxDP=6.86D-05 DE=-1.64D-06 OVMax= 1.62D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 8 Pass 1 IDiag 1: - E= -79.1350646619644 Delta-E= -0.000002679037 Rises=F Damp=F - DIIS: error= 5.52D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.1350646619644 IErMin= 1 ErrMin= 5.52D-05 - ErrMax= 5.52D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.24D-07 BMatP= 9.24D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=1.92D-06 MaxDP=6.86D-05 DE=-2.68D-06 OVMax= 1.28D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -79.1350647851464 Delta-E= -0.000000123182 Rises=F Damp=F - DIIS: error= 7.90D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.1350647851464 IErMin= 2 ErrMin= 7.90D-06 - ErrMax= 7.90D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.59D-08 BMatP= 9.24D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.303D-01 0.103D+01 - Coeff: -0.303D-01 0.103D+01 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=6.57D-07 MaxDP=3.26D-05 DE=-1.23D-07 OVMax= 4.64D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -79.1350647889395 Delta-E= -0.000000003793 Rises=F Damp=F - DIIS: error= 6.68D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.1350647889395 IErMin= 3 ErrMin= 6.68D-06 - ErrMax= 6.68D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-08 BMatP= 2.59D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.414D-01 0.440D+00 0.601D+00 - Coeff: -0.414D-01 0.440D+00 0.601D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=2.60D-07 MaxDP=1.17D-05 DE=-3.79D-09 OVMax= 2.15D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -79.1350647921937 Delta-E= -0.000000003254 Rises=F Damp=F - DIIS: error= 9.98D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.1350647921937 IErMin= 4 ErrMin= 9.98D-07 - ErrMax= 9.98D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D-10 BMatP= 1.40D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.251D-03-0.524D-01-0.250D-02 0.105D+01 - Coeff: 0.251D-03-0.524D-01-0.250D-02 0.105D+01 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=7.31D-08 MaxDP=1.56D-06 DE=-3.25D-09 OVMax= 5.74D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -79.1350647922734 Delta-E= -0.000000000080 Rises=F Damp=F - DIIS: error= 2.61D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -79.1350647922734 IErMin= 5 ErrMin= 2.61D-07 - ErrMax= 2.61D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-11 BMatP= 1.52D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.247D-02-0.332D-01-0.375D-01 0.145D+00 0.923D+00 - Coeff: 0.247D-02-0.332D-01-0.375D-01 0.145D+00 0.923D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=2.15D-08 MaxDP=5.75D-07 DE=-7.97D-11 OVMax= 1.91D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -79.1350647922806 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 1.13D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -79.1350647922806 IErMin= 6 ErrMin= 1.13D-07 - ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.77D-12 BMatP= 1.62D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.510D-03-0.239D-02-0.847D-02-0.673D-01 0.196D+00 0.882D+00 - Coeff: 0.510D-03-0.239D-02-0.847D-02-0.673D-01 0.196D+00 0.882D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=8.51D-09 MaxDP=2.35D-07 DE=-7.19D-12 OVMax= 8.13D-07 - - SCF Done: E(UM062X) = -79.1350647923 A.U. after 13 cycles - NFock= 13 Conv=0.85D-08 -V/T= 2.0059 - = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 - = 0.000000000000E+00 - KE= 7.867109887939D+01 PE=-2.570558300859D+02 EE= 6.210586096219D+01 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7552, after 0.7500 - Leave Link 502 at Wed May 22 09:24:06 2019, MaxMem= 671088640 cpu: 155.5 elap: 9.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 8.51D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 12. - PRISM was handed 670941628 working-precision words and 1275 shell-pairs - IPart= 0 NShTot= 1275 NBatch= 45 AvBLen= 28.3 - PrSmSu: NxtVal= 13. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 145 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33518076 working-precision words and 1275 shell-pairs - PRISM was handed 33518076 working-precision words and 1275 shell-pairs - PRISM was handed 33518076 working-precision words and 1275 shell-pairs - PRISM was handed 33518076 working-precision words and 1275 shell-pairs - PRISM was handed 33518076 working-precision words and 1275 shell-pairs - PRISM was handed 33518076 working-precision words and 1275 shell-pairs - PRISM was handed 33518076 working-precision words and 1275 shell-pairs - PRISM was handed 33518076 working-precision words and 1275 shell-pairs - PRISM was handed 33518076 working-precision words and 1275 shell-pairs - PRISM was handed 33518076 working-precision words and 1275 shell-pairs - PRISM was handed 33518076 working-precision words and 1275 shell-pairs - PRISM was handed 33518076 working-precision words and 1275 shell-pairs - PRISM was handed 33518076 working-precision words and 1275 shell-pairs - PRISM was handed 33518076 working-precision words and 1275 shell-pairs - PRISM was handed 33518076 working-precision words and 1275 shell-pairs - PRISM was handed 33518076 working-precision words and 1275 shell-pairs - PRISM was handed 33518076 working-precision words and 1275 shell-pairs - PRISM was handed 33518076 working-precision words and 1275 shell-pairs - PRISM was handed 33518076 working-precision words and 1275 shell-pairs - PRISM was handed 33518076 working-precision words and 1275 shell-pairs - IPart= 17 NShTot= 54 NBatch= 20 AvBLen= 2.7 - IPart= 15 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 0 NShTot= 94 NBatch= 45 AvBLen= 2.1 - IPart= 19 NShTot= 49 NBatch= 16 AvBLen= 3.1 - IPart= 9 NShTot= 59 NBatch= 21 AvBLen= 2.8 - IPart= 6 NShTot= 64 NBatch= 21 AvBLen= 3.0 - IPart= 2 NShTot= 83 NBatch= 34 AvBLen= 2.4 - IPart= 5 NShTot= 66 NBatch= 21 AvBLen= 3.1 - IPart= 14 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 18 NShTot= 49 NBatch= 16 AvBLen= 3.1 - IPart= 12 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 16 NShTot= 54 NBatch= 20 AvBLen= 2.7 - IPart= 4 NShTot= 76 NBatch= 27 AvBLen= 2.8 - IPart= 3 NShTot= 80 NBatch= 31 AvBLen= 2.6 - IPart= 1 NShTot= 92 NBatch= 43 AvBLen= 2.1 - IPart= 13 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 7 NShTot= 64 NBatch= 21 AvBLen= 3.0 - IPart= 8 NShTot= 60 NBatch= 21 AvBLen= 2.9 - IPart= 11 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 10 NShTot= 56 NBatch= 20 AvBLen= 2.8 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 145 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 4. - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - IPart= 5 NShTot= 476 NBatch= 68 AvBLen= 7.0 - IPart= 2 NShTot= 581 NBatch= 83 AvBLen= 7.0 - IPart= 18 NShTot= 350 NBatch= 50 AvBLen= 7.0 - IPart= 1 NShTot= 651 NBatch= 93 AvBLen= 7.0 - IPart= 15 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 0 NShTot= 672 NBatch= 96 AvBLen= 7.0 - IPart= 14 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 16 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 19 NShTot= 343 NBatch= 49 AvBLen= 7.0 - IPart= 3 NShTot= 567 NBatch= 81 AvBLen= 7.0 - IPart= 6 NShTot= 455 NBatch= 65 AvBLen= 7.0 - IPart= 13 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 17 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 12 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 9 NShTot= 399 NBatch= 57 AvBLen= 7.0 - IPart= 8 NShTot= 399 NBatch= 57 AvBLen= 7.0 - IPart= 7 NShTot= 448 NBatch= 64 AvBLen= 7.0 - IPart= 4 NShTot= 525 NBatch= 75 AvBLen= 7.0 - IPart= 11 NShTot= 392 NBatch= 56 AvBLen= 7.0 - IPart= 10 NShTot= 392 NBatch= 56 AvBLen= 7.0 - PrSmSu: NxtVal= 81. - Force l701 out - I= 0 X= 9.900891679647D-02 Y= -6.181406235005D-03 Z= 4.034941329092D-02 - I= 1 X= 2.519659638383D+00 Y= -3.071331814909D-03 Z= 6.572820251220D-02 - I= 2 X= -3.016982609289D+00 Y= -5.492746324694D-02 Z= -3.767672489779D-01 - I= 3 X= 1.135533882308D+00 Y= -1.136435246433D+00 Z= -1.738818779063D+00 - I= 4 X= 1.100833984619D+00 Y= -9.453336166391D-01 Z= 1.864673955635D+00 - I= 5 X= 1.172735191140D+00 Y= 2.132795906727D+00 Z= -1.014813207112D-01 - I= 6 X= -1.441434120615D+00 Y= -1.905277897967D+00 Z= 1.483193425175D-01 - I= 7 X= -1.470345966545D+00 Y= 1.912249649374D+00 Z= 1.383458480875D-01 - Leave Link 701 at Wed May 22 09:24:06 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 22 09:24:06 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670950113 working-precision words and 1275 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 813450 NTPThr= 100 NPartT= 20 Incr= 406 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - IPart= 8 NShTot= 74717 NShNF= 74717 NShFF= 0 MinMC= 7 - NShCPU= 74717 NBCPU= 1794 AvBCPU= 41.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 32597 NShNF= 32597 NShFF= 0 MinMC= 7 - NShCPU= 32597 NBCPU= 900 AvBCPU= 36.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 72847 NShNF= 72847 NShFF= 0 MinMC= 7 - NShCPU= 72847 NBCPU= 1743 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 36613 NShNF= 36613 NShFF= 0 MinMC= 7 - NShCPU= 36613 NBCPU= 925 AvBCPU= 39.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 74608 NShNF= 74608 NShFF= 0 MinMC= 7 - NShCPU= 74608 NBCPU= 1921 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 73948 NShNF= 73948 NShFF= 0 MinMC= 7 - NShCPU= 73948 NBCPU= 1687 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 34026 NShNF= 34026 NShFF= 0 MinMC= 7 - NShCPU= 34026 NBCPU= 884 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 33184 NShNF= 33184 NShFF= 0 MinMC= 7 - NShCPU= 33184 NBCPU= 923 AvBCPU= 36.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 25138 NShNF= 25138 NShFF= 0 MinMC= 7 - NShCPU= 25138 NBCPU= 588 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 38695 NShNF= 38695 NShFF= 0 MinMC= 7 - NShCPU= 38695 NBCPU= 757 AvBCPU= 51.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 33636 NShNF= 33636 NShFF= 0 MinMC= 7 - NShCPU= 33636 NBCPU= 902 AvBCPU= 37.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 29309 NShNF= 29309 NShFF= 0 MinMC= 7 - NShCPU= 29309 NBCPU= 853 AvBCPU= 34.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 25799 NShNF= 25799 NShFF= 0 MinMC= 7 - NShCPU= 25799 NBCPU= 578 AvBCPU= 44.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 29179 NShNF= 29179 NShFF= 0 MinMC= 7 - NShCPU= 29179 NBCPU= 783 AvBCPU= 37.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 33879 NShNF= 33879 NShFF= 0 MinMC= 7 - NShCPU= 33879 NBCPU= 762 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 26024 NShNF= 26024 NShFF= 0 MinMC= 7 - NShCPU= 26024 NBCPU= 746 AvBCPU= 34.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 29135 NShNF= 29135 NShFF= 0 MinMC= 7 - NShCPU= 29135 NBCPU= 674 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 31131 NShNF= 31131 NShFF= 0 MinMC= 7 - NShCPU= 31131 NBCPU= 903 AvBCPU= 34.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 29735 NShNF= 29735 NShFF= 0 MinMC= 7 - NShCPU= 29735 NBCPU= 729 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 42448 NShNF= 42448 NShFF= 0 MinMC= 7 - NShCPU= 42448 NBCPU= 924 AvBCPU= 45.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 879397 LenVP= 33520149 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.96 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 10585 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 12 5616 of 5984 points in 5 batches and 24 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 5 11119 of 12130 points in 11 batches and 83 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 7 5826 of 6560 points in 8 batches and 52 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 2 11728 of 13260 points in 15 batches and 62 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 10 5764 of 6286 points in 6 batches and 58 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 3 6021 of 6580 points in 6 batches and 37 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 8 9662 of 10114 points in 9 batches and 49 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 13 6092 of 6532 points in 7 batches and 52 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 11 6098 of 6462 points in 5 batches and 25 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 16 6317 of 6904 points in 7 batches and 66 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 17 6008 of 6258 points in 5 batches and 30 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 9 6063 of 6490 points in 6 batches and 30 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 4 11597 of 12390 points in 10 batches and 79 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 19 5600 of 5928 points in 6 batches and 36 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 1 8142 of 8956 points in 7 batches and 30 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 18 5964 of 6406 points in 5 batches and 41 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 14 6233 of 6560 points in 5 batches and 33 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 0 6926 of 7128 points in 5 batches and 25 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 6 6081 of 6406 points in 5 batches and 30 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 15 7326 of 7768 points in 7 batches and 54 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - Force at end of L703 - I= 0 X= 9.900891679647D-02 Y= -6.181406235005D-03 Z= 4.034941329092D-02 - I= 1 X= 1.823053163559D-04 Y= -2.096268472696D-03 Z= 1.680277336600D-03 - I= 2 X= -1.870611776999D-03 Y= -1.068963608826D-03 Z= -1.595017508466D-03 - I= 3 X= -9.960290084827D-04 Y= 2.054138740979D-03 Z= 1.518311372894D-03 - I= 4 X= -6.635614019106D-04 Y= 1.810035921410D-03 Z= -2.444504090880D-03 - I= 5 X= -1.576926455484D-04 Y= -1.600323774985D-03 Z= 5.174625885407D-05 - I= 6 X= 1.732914927745D-03 Y= 3.077656624665D-03 Z= 5.544836917308D-04 - I= 7 X= 1.772674588870D-03 Y= -2.176275430543D-03 Z= 2.347029392633D-04 - Leave Link 703 at Wed May 22 09:24:08 2019, MaxMem= 671088640 cpu: 36.8 elap: 1.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 234 IFX = 255 IFXYZ = 276 - IFFX = 297 IFFFX = 297 IFLen = 21 - IFFLen= 0 IFFFLn= 0 IEDerv= 297 - LEDerv= 1061 IFroze= 1630 ICStrt= 35776 - Dipole = 9.90089168D-02-6.18140624D-03 4.03494133D-02 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000182305 -0.002096268 0.001680277 - 2 6 -0.001870612 -0.001068964 -0.001595018 - 3 1 -0.000996029 0.002054139 0.001518311 - 4 1 -0.000663561 0.001810036 -0.002444504 - 5 1 -0.000157693 -0.001600324 0.000051746 - 6 1 0.001732915 0.003077657 0.000554484 - 7 1 0.001772675 -0.002176275 0.000234703 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003077657 RMS 0.001617618 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1060 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000002526 -0.002301231 -0.001398299 - 2 6 -0.001787473 -0.000780340 0.001839011 - 3 1 -0.001035986 0.001878039 -0.001707785 - 4 1 -0.000438305 0.002135062 0.002222958 - 5 1 -0.000209128 -0.001586238 0.000169394 - 6 1 0.001782628 0.002910429 -0.001064921 - 7 1 0.001685738 -0.002255721 -0.000060359 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002910429 RMS 0.001617618 - Final forces over variables, Energy=-7.91350648D+01: - 1.49134103D-03 9.17627021D-04-2.70222921D-04 1.35692955D-03 - 5.52181856D-04 6.75769498D-04 7.48857565D-05 3.04016616D-04 - 2.39563409D-04 2.05394919D-04-4.68761536D-04-3.92483968D-04 - 1.08735310D-03-9.06055031D-05-4.44367089D-04-5.53977434D-04 - 1.02102400D-03-1.06383298D-03 5.11168462D-04-9.35069242D-04 - 6.39932197D-04 - Leave Link 716 at Wed May 22 09:24:08 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.003491851 RMS 0.001448929 - Search for a local minimum. - Step number 3 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .14489D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 3 2 - DE= 1.77D-05 DEPred=-3.10D-04 R=-5.69D-02 - Trust test=-5.69D-02 RLast= 9.55D-01 DXMaxT set to 2.52D-01 - ITU= -1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- -0.00816 0.00063 0.05456 0.05746 0.10317 - Eigenvalues --- 0.10985 0.11815 0.13502 0.15980 0.28129 - Eigenvalues --- 0.28815 0.30442 0.31306 0.32519 0.35614 - Eigenvalue 1 is -8.16D-03 should be greater than 0.000000 Eigenvector: - D3 D5 D1 D2 D6 - 1 -0.57073 -0.54162 -0.49114 0.24328 0.19280 - D4 A7 R4 A4 R2 - 1 0.16369 0.07354 0.04875 0.03862 0.03753 - RFO step: Lambda=-8.53081341D-03 EMin=-8.16417630D-03 - I= 1 Eig= -8.16D-03 Dot1= 1.06D-03 - I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F - Mixed 1 eigenvectors in step. Raw Step.Grad= 1.06D-03. - RFO eigenvector is Hessian eigenvector with negative curvature. - Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.42D-05. - Quartic linear search produced a step of -0.64623. - Iteration 1 RMS(Cart)= 0.08574636 RMS(Int)= 0.11097224 - Iteration 2 RMS(Cart)= 0.05339371 RMS(Int)= 0.03542285 - Iteration 3 RMS(Cart)= 0.02467847 RMS(Int)= 0.00324774 - Iteration 4 RMS(Cart)= 0.00076645 RMS(Int)= 0.00313082 - Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00313082 - ITry= 1 IFail=0 DXMaxC= 4.55D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.80136 0.00162 0.00091 0.01459 0.01550 2.81686 - R2 2.06046 0.00260 -0.00109 0.02252 0.02142 2.08188 - R3 2.06078 0.00304 0.00942 0.00129 0.01071 2.07149 - R4 2.05272 0.00155 0.00119 0.02925 0.03044 2.08316 - R5 2.03008 0.00349 0.00623 0.00964 0.01588 2.04596 - R6 2.03023 0.00276 0.00536 0.01081 0.01616 2.04639 - A1 1.94765 0.00019 -0.00081 0.00487 0.00394 1.95159 - A2 1.95840 -0.00077 -0.00865 0.02169 0.01295 1.97135 - A3 1.95067 -0.00028 -0.00006 -0.00784 -0.00786 1.94280 - A4 1.85622 -0.00022 -0.00177 0.02317 0.02119 1.87741 - A5 1.87265 0.00053 0.01438 -0.02209 -0.00770 1.86495 - A6 1.87286 0.00063 -0.00250 -0.02108 -0.02353 1.84933 - A7 2.10328 -0.00028 -0.01256 0.04412 0.02332 2.12659 - A8 2.11350 0.00060 -0.00943 0.00082 -0.01685 2.09664 - A9 2.05578 -0.00022 -0.00974 0.01400 -0.00407 2.05172 - D1 1.06661 -0.00089 -0.18074 -0.29468 -0.47501 0.59160 - D2 -2.23459 -0.00020 -0.32023 0.14597 -0.17449 -2.40908 - D3 -1.01473 -0.00021 -0.17214 -0.34244 -0.51435 -1.52908 - D4 1.96726 0.00048 -0.31162 0.09821 -0.21383 1.75342 - D5 -3.11954 -0.00027 -0.16289 -0.32497 -0.48752 2.67612 - D6 -0.13755 0.00042 -0.30237 0.11568 -0.18700 -0.32456 - Item Value Threshold Converged? - Maximum Force 0.003492 0.000450 NO - RMS Force 0.001449 0.000300 NO - Maximum Displacement 0.454864 0.001800 NO - RMS Displacement 0.155427 0.001200 NO - Predicted change in Energy=-2.460660D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 22 09:24:08 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.616313 0.037273 0.049279 - 2 6 0 0.872219 -0.006711 -0.016148 - 3 1 0 -1.047385 0.589639 -0.800883 - 4 1 0 -0.990193 0.501516 0.969233 - 5 1 0 -1.048634 -0.976464 0.024001 - 6 1 0 1.450833 0.814950 -0.418964 - 7 1 0 1.399919 -0.922104 0.221066 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490618 0.000000 - 3 H 1.101684 2.157851 0.000000 - 4 H 1.096186 2.167452 1.773231 0.000000 - 5 H 1.102363 2.152141 1.770061 1.755365 0.000000 - 6 H 2.257681 1.082674 2.537266 2.825587 3.106883 - 7 H 2.239444 1.082905 3.052711 2.880813 2.457072 - 6 7 - 6 H 0.000000 - 7 H 1.851915 0.000000 - Stoichiometry C2H5(2) - Framework group C1[X(C2H5)] - Deg. of freedom 15 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.27D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.694294 -0.004196 -0.000805 - 2 6 0 -0.796173 -0.000685 0.020117 - 3 1 0 1.093078 -0.818070 -0.627134 - 4 1 0 1.135537 -0.108195 0.997249 - 5 1 0 1.091492 0.938750 -0.411038 - 6 1 0 -1.370298 -0.917365 -0.027435 - 7 1 0 -1.338536 0.934169 -0.047514 - --------------------------------------------------------------------- - Rotational constants (GHZ): 103.6008375 22.6045146 20.9842079 - Leave Link 202 at Wed May 22 09:24:09 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 92 were deleted. - There are 145 symmetry adapted cartesian basis functions of A symmetry. - There are 130 symmetry adapted basis functions of A symmetry. - 130 basis functions, 189 primitive gaussians, 145 cartesian basis functions - 9 alpha electrons 8 beta electrons - nuclear repulsion energy 36.8623822718 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Wed May 22 09:24:09 2019, MaxMem= 671088640 cpu: 1.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 130 RedAO= T EigKep= 1.12D-03 NBF= 130 - NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 145 145 145 145 145 MxSgAt= 7 MxSgA2= 7. - Leave Link 302 at Wed May 22 09:24:09 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 22 09:24:09 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-20428.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999975 -0.002714 -0.006209 0.002197 Ang= -0.82 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.993230 0.116095 -0.003516 0.002109 Ang= 13.34 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 3.54D-01 - Max alpha theta= 5.408 degrees. - Max beta theta= 8.081 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7554 S= 0.5027 - Leave Link 401 at Wed May 22 09:24:09 2019, MaxMem= 671088640 cpu: 3.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=91947745. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 598528511 LenY= 598507045 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -79.1266366587125 - DIIS: error= 1.10D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.1266366587125 IErMin= 1 ErrMin= 1.10D-02 - ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-02 BMatP= 2.63D-02 - IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 8.624 Goal= None Shift= 0.000 - Gap= 9.302 Goal= None Shift= 0.000 - GapD= 8.624 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=4.63D-04 MaxDP=1.52D-02 OVMax= 4.78D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -79.1336051658805 Delta-E= -0.006968507168 Rises=F Damp=F - DIIS: error= 2.78D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.1336051658805 IErMin= 2 ErrMin= 2.78D-03 - ErrMax= 2.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-03 BMatP= 2.63D-02 - IDIUse=3 WtCom= 9.72D-01 WtEn= 2.78D-02 - Coeff-Com: -0.878D-01 0.109D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.853D-01 0.109D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.405 Goal= None Shift= 0.000 - RMSDP=2.54D-04 MaxDP=1.18D-02 DE=-6.97D-03 OVMax= 2.02D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -79.1344035852466 Delta-E= -0.000798419366 Rises=F Damp=F - DIIS: error= 1.31D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.1344035852466 IErMin= 3 ErrMin= 1.31D-03 - ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 1.01D-03 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 - Coeff-Com: -0.318D-01 0.959D-01 0.936D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.314D-01 0.946D-01 0.937D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.405 Goal= None Shift= 0.000 - RMSDP=1.04D-04 MaxDP=4.90D-03 DE=-7.98D-04 OVMax= 6.99D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -79.1345416044908 Delta-E= -0.000138019244 Rises=F Damp=F - DIIS: error= 6.36D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.1345416044908 IErMin= 4 ErrMin= 6.36D-04 - ErrMax= 6.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-05 BMatP= 2.31D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.36D-03 - Coeff-Com: 0.162D-01-0.309D+00 0.325D+00 0.968D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.161D-01-0.307D+00 0.323D+00 0.968D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.405 Goal= None Shift= 0.000 - RMSDP=8.30D-05 MaxDP=4.24D-03 DE=-1.38D-04 OVMax= 5.46D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -79.1345906481727 Delta-E= -0.000049043682 Rises=F Damp=F - DIIS: error= 1.02D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -79.1345906481727 IErMin= 5 ErrMin= 1.02D-04 - ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-06 BMatP= 8.13D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 - Coeff-Com: 0.249D-02-0.118D-01-0.604D-01 0.213D-01 0.105D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.249D-02-0.117D-01-0.603D-01 0.213D-01 0.105D+01 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.405 Goal= None Shift= 0.000 - RMSDP=1.75D-05 MaxDP=9.28D-04 DE=-4.90D-05 OVMax= 1.19D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -79.1345921140567 Delta-E= -0.000001465884 Rises=F Damp=F - DIIS: error= 2.65D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -79.1345921140567 IErMin= 6 ErrMin= 2.65D-05 - ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 2.02D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.781D-03 0.212D-01-0.354D-01-0.683D-01 0.185D+00 0.899D+00 - Coeff: -0.781D-03 0.212D-01-0.354D-01-0.683D-01 0.185D+00 0.899D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.405 Goal= None Shift= 0.000 - RMSDP=3.30D-06 MaxDP=1.18D-04 DE=-1.47D-06 OVMax= 2.59D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 7 Pass 1 IDiag 1: - E= -79.1345780969471 Delta-E= 0.000014017110 Rises=F Damp=F - DIIS: error= 5.91D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.1345780969471 IErMin= 1 ErrMin= 5.91D-05 - ErrMax= 5.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 1.08D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.405 Goal= None Shift= 0.000 - RMSDP=3.30D-06 MaxDP=1.18D-04 DE= 1.40D-05 OVMax= 9.06D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -79.1345782400053 Delta-E= -0.000000143058 Rises=F Damp=F - DIIS: error= 8.13D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.1345782400053 IErMin= 2 ErrMin= 8.13D-06 - ErrMax= 8.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-08 BMatP= 1.08D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.241D-01 0.102D+01 - Coeff: -0.241D-01 0.102D+01 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.405 Goal= None Shift= 0.000 - RMSDP=7.02D-07 MaxDP=2.38D-05 DE=-1.43D-07 OVMax= 5.22D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -79.1345782440282 Delta-E= -0.000000004023 Rises=F Damp=F - DIIS: error= 6.73D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.1345782440282 IErMin= 3 ErrMin= 6.73D-06 - ErrMax= 6.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 3.06D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.385D-01 0.432D+00 0.607D+00 - Coeff: -0.385D-01 0.432D+00 0.607D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.405 Goal= None Shift= 0.000 - RMSDP=2.66D-07 MaxDP=9.63D-06 DE=-4.02D-09 OVMax= 1.97D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -79.1345782477386 Delta-E= -0.000000003710 Rises=F Damp=F - DIIS: error= 9.60D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.1345782477386 IErMin= 4 ErrMin= 9.60D-07 - ErrMax= 9.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 1.59D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.278D-03-0.558D-01 0.177D-01 0.104D+01 - Coeff: 0.278D-03-0.558D-01 0.177D-01 0.104D+01 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.405 Goal= None Shift= 0.000 - RMSDP=1.04D-07 MaxDP=3.64D-06 DE=-3.71D-09 OVMax= 7.89D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -79.1345782478471 Delta-E= -0.000000000108 Rises=F Damp=F - DIIS: error= 3.31D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -79.1345782478471 IErMin= 5 ErrMin= 3.31D-07 - ErrMax= 3.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 2.26D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.198D-02-0.296D-01-0.314D-01 0.118D+00 0.941D+00 - Coeff: 0.198D-02-0.296D-01-0.314D-01 0.118D+00 0.941D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.405 Goal= None Shift= 0.000 - RMSDP=3.67D-08 MaxDP=1.56D-06 DE=-1.08D-10 OVMax= 3.10D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -79.1345782478596 Delta-E= -0.000000000013 Rises=F Damp=F - DIIS: error= 1.44D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -79.1345782478596 IErMin= 6 ErrMin= 1.44D-07 - ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-12 BMatP= 1.96D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.516D-03-0.116D-02-0.104D-01-0.931D-01 0.241D+00 0.863D+00 - Coeff: 0.516D-03-0.116D-02-0.104D-01-0.931D-01 0.241D+00 0.863D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.405 Goal= None Shift= 0.000 - RMSDP=1.63D-08 MaxDP=7.66D-07 DE=-1.25D-11 OVMax= 1.33D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -79.1345782478618 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 6.01D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -79.1345782478618 IErMin= 7 ErrMin= 6.01D-08 - ErrMax= 6.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-13 BMatP= 4.34D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.270D-03 0.528D-02 0.391D-02-0.409D-01-0.132D+00 0.166D+00 - Coeff-Com: 0.998D+00 - Coeff: -0.270D-03 0.528D-02 0.391D-02-0.409D-01-0.132D+00 0.166D+00 - Coeff: 0.998D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.405 Goal= None Shift= 0.000 - RMSDP=8.10D-09 MaxDP=4.14D-07 DE=-2.22D-12 OVMax= 6.43D-07 - - SCF Done: E(UM062X) = -79.1345782479 A.U. after 13 cycles - NFock= 13 Conv=0.81D-08 -V/T= 2.0070 - = 0.0000 = 0.0000 = 0.5000 = 0.7553 S= 0.5027 - = 0.000000000000E+00 - KE= 7.858470735064D+01 PE=-2.564291824516D+02 EE= 6.184751458126D+01 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7553, after 0.7500 - Leave Link 502 at Wed May 22 09:24:19 2019, MaxMem= 671088640 cpu: 164.4 elap: 9.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 8.10D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 12. - PRISM was handed 670941726 working-precision words and 1275 shell-pairs - IPart= 0 NShTot= 1275 NBatch= 45 AvBLen= 28.3 - PrSmSu: NxtVal= 13. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 145 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33518084 working-precision words and 1275 shell-pairs - PRISM was handed 33518084 working-precision words and 1275 shell-pairs - PRISM was handed 33518084 working-precision words and 1275 shell-pairs - PRISM was handed 33518084 working-precision words and 1275 shell-pairs - PRISM was handed 33518084 working-precision words and 1275 shell-pairs - PRISM was handed 33518084 working-precision words and 1275 shell-pairs - PRISM was handed 33518084 working-precision words and 1275 shell-pairs - PRISM was handed 33518084 working-precision words and 1275 shell-pairs - PRISM was handed 33518084 working-precision words and 1275 shell-pairs - PRISM was handed 33518084 working-precision words and 1275 shell-pairs - PRISM was handed 33518084 working-precision words and 1275 shell-pairs - PRISM was handed 33518084 working-precision words and 1275 shell-pairs - PRISM was handed 33518084 working-precision words and 1275 shell-pairs - PRISM was handed 33518084 working-precision words and 1275 shell-pairs - PRISM was handed 33518084 working-precision words and 1275 shell-pairs - PRISM was handed 33518084 working-precision words and 1275 shell-pairs - PRISM was handed 33518084 working-precision words and 1275 shell-pairs - PRISM was handed 33518084 working-precision words and 1275 shell-pairs - PRISM was handed 33518084 working-precision words and 1275 shell-pairs - PRISM was handed 33518084 working-precision words and 1275 shell-pairs - IPart= 9 NShTot= 60 NBatch= 21 AvBLen= 2.9 - IPart= 1 NShTot= 92 NBatch= 43 AvBLen= 2.1 - IPart= 13 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 0 NShTot= 94 NBatch= 45 AvBLen= 2.1 - IPart= 14 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 8 NShTot= 60 NBatch= 21 AvBLen= 2.9 - IPart= 18 NShTot= 49 NBatch= 16 AvBLen= 3.1 - IPart= 6 NShTot= 64 NBatch= 21 AvBLen= 3.0 - IPart= 5 NShTot= 66 NBatch= 21 AvBLen= 3.1 - IPart= 4 NShTot= 75 NBatch= 26 AvBLen= 2.9 - IPart= 2 NShTot= 83 NBatch= 34 AvBLen= 2.4 - IPart= 10 NShTot= 56 NBatch= 20 AvBLen= 2.8 - IPart= 12 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 3 NShTot= 80 NBatch= 31 AvBLen= 2.6 - IPart= 15 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 17 NShTot= 54 NBatch= 20 AvBLen= 2.7 - IPart= 19 NShTot= 49 NBatch= 16 AvBLen= 3.1 - IPart= 7 NShTot= 64 NBatch= 21 AvBLen= 3.0 - IPart= 16 NShTot= 54 NBatch= 20 AvBLen= 2.7 - IPart= 11 NShTot= 55 NBatch= 20 AvBLen= 2.8 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 145 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 4. - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - IPart= 4 NShTot= 525 NBatch= 75 AvBLen= 7.0 - IPart= 2 NShTot= 581 NBatch= 83 AvBLen= 7.0 - IPart= 5 NShTot= 483 NBatch= 69 AvBLen= 7.0 - IPart= 8 NShTot= 413 NBatch= 59 AvBLen= 7.0 - IPart= 17 NShTot= 371 NBatch= 53 AvBLen= 7.0 - IPart= 14 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 6 NShTot= 455 NBatch= 65 AvBLen= 7.0 - IPart= 11 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 12 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 7 NShTot= 448 NBatch= 64 AvBLen= 7.0 - IPart= 15 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 19 NShTot= 343 NBatch= 49 AvBLen= 7.0 - IPart= 18 NShTot= 343 NBatch= 49 AvBLen= 7.0 - IPart= 16 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 3 NShTot= 567 NBatch= 81 AvBLen= 7.0 - IPart= 1 NShTot= 651 NBatch= 93 AvBLen= 7.0 - IPart= 13 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 0 NShTot= 672 NBatch= 96 AvBLen= 7.0 - IPart= 10 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 9 NShTot= 406 NBatch= 58 AvBLen= 7.0 - PrSmSu: NxtVal= 81. - Force l701 out - I= 0 X= 9.501185906169D-02 Y= 1.286513462644D-03 Z= -2.975066721197D-02 - I= 1 X= 2.478988664697D+00 Y= -9.277239545685D-02 Z= 5.966712976002D-02 - I= 2 X= -2.996156108151D+00 Y= -7.864789442223D-02 Z= 4.188973498817D-01 - I= 3 X= 1.116856593272D+00 Y= -1.667165406691D+00 Z= -1.338506621707D+00 - I= 4 X= 1.182722930924D+00 Y= -1.746597975909D-01 Z= 2.039922926026D+00 - I= 5 X= 1.139861454511D+00 Y= 1.952558553274D+00 Z= -8.595303481718D-01 - I= 6 X= -1.503427213580D+00 Y= -1.879631544650D+00 Z= -1.404430845012D-01 - I= 7 X= -1.418846321674D+00 Y= 1.940318485537D+00 Z= -1.800073512886D-01 - Leave Link 701 at Wed May 22 09:24:19 2019, MaxMem= 671088640 cpu: 4.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 22 09:24:19 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670950183 working-precision words and 1275 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 813450 NTPThr= 100 NPartT= 20 Incr= 406 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520190 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520190 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520190 working-precision words and 1275 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520190 working-precision words and 1275 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520190 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520190 working-precision words and 1275 shell-pairs - PrismC was handed 33520190 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520190 working-precision words and 1275 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520190 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520190 working-precision words and 1275 shell-pairs - PrismC was handed 33520190 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520190 working-precision words and 1275 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520190 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520190 working-precision words and 1275 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520190 working-precision words and 1275 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520190 working-precision words and 1275 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520190 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520190 working-precision words and 1275 shell-pairs - PrismC was handed 33520190 working-precision words and 1275 shell-pairs - PrismC was handed 33520190 working-precision words and 1275 shell-pairs - IPart= 18 NShTot= 106133 NShNF= 106133 NShFF= 0 MinMC= 7 - NShCPU= 106133 NBCPU= 2212 AvBCPU= 48.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 103022 NShNF= 103022 NShFF= 0 MinMC= 7 - NShCPU= 103022 NBCPU= 2349 AvBCPU= 43.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 31546 NShNF= 31546 NShFF= 0 MinMC= 7 - NShCPU= 31546 NBCPU= 641 AvBCPU= 49.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 35283 NShNF= 35283 NShFF= 0 MinMC= 7 - NShCPU= 35283 NBCPU= 812 AvBCPU= 43.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 35313 NShNF= 35313 NShFF= 0 MinMC= 7 - NShCPU= 35313 NBCPU= 940 AvBCPU= 37.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 31723 NShNF= 31723 NShFF= 0 MinMC= 7 - NShCPU= 31723 NBCPU= 879 AvBCPU= 36.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 31469 NShNF= 31469 NShFF= 0 MinMC= 7 - NShCPU= 31469 NBCPU= 847 AvBCPU= 37.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 34373 NShNF= 34373 NShFF= 0 MinMC= 7 - NShCPU= 34373 NBCPU= 957 AvBCPU= 35.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 32502 NShNF= 32502 NShFF= 0 MinMC= 7 - NShCPU= 32502 NBCPU= 842 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 32608 NShNF= 32608 NShFF= 0 MinMC= 7 - NShCPU= 32608 NBCPU= 871 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 34144 NShNF= 34144 NShFF= 0 MinMC= 7 - NShCPU= 34144 NBCPU= 769 AvBCPU= 44.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 33259 NShNF= 33259 NShFF= 0 MinMC= 7 - NShCPU= 33259 NBCPU= 930 AvBCPU= 35.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 35166 NShNF= 35166 NShFF= 0 MinMC= 7 - NShCPU= 35166 NBCPU= 817 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 26904 NShNF= 26904 NShFF= 0 MinMC= 7 - NShCPU= 26904 NBCPU= 882 AvBCPU= 30.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 30428 NShNF= 30428 NShFF= 0 MinMC= 7 - NShCPU= 30428 NBCPU= 781 AvBCPU= 39.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 33615 NShNF= 33615 NShFF= 0 MinMC= 7 - NShCPU= 33615 NBCPU= 905 AvBCPU= 37.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 33199 NShNF= 33199 NShFF= 0 MinMC= 7 - NShCPU= 33199 NBCPU= 883 AvBCPU= 37.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 38367 NShNF= 38367 NShFF= 0 MinMC= 7 - NShCPU= 38367 NBCPU= 952 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 32090 NShNF= 32090 NShFF= 0 MinMC= 7 - NShCPU= 32090 NBCPU= 789 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 34541 NShNF= 34541 NShFF= 0 MinMC= 7 - NShCPU= 34541 NBCPU= 891 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 879397 LenVP= 33520191 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.96 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 10585 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 12 6135 of 6694 points in 6 batches and 47 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 15 6889 of 7796 points in 8 batches and 61 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 19 6366 of 6778 points in 5 batches and 27 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 11 5998 of 6532 points in 7 batches and 56 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 13 6028 of 6532 points in 7 batches and 58 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 14 6092 of 6406 points in 5 batches and 25 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 18 12254 of 12650 points in 10 batches and 56 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 8 15033 of 16394 points in 15 batches and 85 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 2 7123 of 8112 points in 9 batches and 51 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 3 6070 of 6560 points in 5 batches and 38 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 0 6463 of 6952 points in 6 batches and 23 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 16 5625 of 5654 points in 4 batches and 15 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 5 6028 of 6532 points in 7 batches and 45 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 9 7186 of 7838 points in 7 batches and 47 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 10 6663 of 7108 points in 7 batches and 51 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 6 7217 of 7634 points in 5 batches and 34 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 17 6798 of 7164 points in 6 batches and 44 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 7 6635 of 7108 points in 7 batches and 52 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 4 6367 of 6904 points in 7 batches and 45 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 1 7305 of 7754 points in 7 batches and 38 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - Force at end of L703 - I= 0 X= 9.501185906169D-02 Y= 1.286513462644D-03 Z= -2.975066721197D-02 - I= 1 X= -3.247315281583D-03 Y= -3.398782459873D-03 Z= 8.324652632209D-03 - I= 2 X= -5.868209183237D-04 Y= -2.219263922614D-03 Z= 3.106149927849D-03 - I= 3 X= 2.383748985375D-03 Y= -3.432100690781D-03 Z= -5.538835159679D-03 - I= 4 X= 1.051283200706D-03 Y= 1.987594702836D-03 Z= 9.078449669575D-05 - I= 5 X= 3.650580256702D-03 Y= 5.977111434672D-03 Z= -2.987614411037D-03 - I= 6 X= -2.537300878213D-03 Y= -1.772210766805D-03 Z= -1.439807055828D-03 - I= 7 X= -7.141753646707D-04 Y= 2.857651702580D-03 Z= -1.555330430202D-03 - Leave Link 703 at Wed May 22 09:24:21 2019, MaxMem= 671088640 cpu: 41.3 elap: 2.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 234 IFX = 255 IFXYZ = 276 - IFFX = 297 IFFFX = 297 IFLen = 21 - IFFLen= 0 IFFFLn= 0 IEDerv= 297 - LEDerv= 1061 IFroze= 1630 ICStrt= 35776 - Dipole = 9.50118591D-02 1.28651346D-03-2.97506672D-02 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.003247315 -0.003398782 0.008324653 - 2 6 -0.000586821 -0.002219264 0.003106150 - 3 1 0.002383749 -0.003432101 -0.005538835 - 4 1 0.001051283 0.001987595 0.000090784 - 5 1 0.003650580 0.005977111 -0.002987614 - 6 1 -0.002537301 -0.001772211 -0.001439807 - 7 1 -0.000714175 0.002857652 -0.001555330 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.008324653 RMS 0.003382334 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1060 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.003818451 -0.006015177 -0.006374457 - 2 6 -0.000810496 -0.003153749 -0.002077166 - 3 1 0.002708206 -0.001327776 0.006248432 - 4 1 0.001062249 0.001792171 -0.000850719 - 5 1 0.003896105 0.006526163 0.000456075 - 6 1 -0.002454539 -0.001066025 0.002119080 - 7 1 -0.000583073 0.003244394 0.000478755 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.006526163 RMS 0.003382334 - Final forces over variables, Energy=-7.91345782D+01: - 1.62169837D-03 2.59893160D-03 3.03621535D-03 1.54560664D-03 - 3.49185110D-03 2.76129162D-03 1.92021975D-04-7.74880379D-04 - -2.81226496D-04-2.21936621D-04 5.28584497D-04 6.28934302D-04 - -2.79923098D-04 5.98720812D-04-2.23605874D-04-8.88109199D-04 - -1.99174888D-04-2.08309263D-04 4.80625048D-04-2.73358704D-04 - 4.15575607D-04 - Leave Link 716 at Wed May 22 09:24:21 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007539848 RMS 0.002743323 - Search for a local minimum. - Step number 4 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .27433D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Iteration 1 RMS(Cart)= 0.08520864 RMS(Int)= 0.11123144 - Iteration 2 RMS(Cart)= 0.05326868 RMS(Int)= 0.03584202 - Iteration 3 RMS(Cart)= 0.02503169 RMS(Int)= 0.00088569 - Iteration 4 RMS(Cart)= 0.00079052 RMS(Int)= 0.00000030 - Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 - Update second derivatives using D2CorX and points 3 2 - ITU= 0 -1 1 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.64623. - Iteration 1 RMS(Cart)= 0.08105730 RMS(Int)= 0.04319266 - Iteration 2 RMS(Cart)= 0.03082881 RMS(Int)= 0.00520222 - Iteration 3 RMS(Cart)= 0.00114978 RMS(Int)= 0.00503558 - Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00503558 - ITry= 1 IFail=0 DXMaxC= 2.90D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.80136 0.00162 0.00091 0.00000 0.01642 2.81777 - R2 2.06046 0.00260 -0.00109 0.00000 0.02033 2.08079 - R3 2.06078 0.00304 0.00942 0.00000 0.02013 2.08091 - R4 2.05272 0.00155 0.00119 0.00000 0.03163 2.08436 - R5 2.03008 0.00349 0.00623 0.00000 0.02211 2.05219 - R6 2.03023 0.00276 0.00536 0.00000 0.02152 2.05175 - A1 1.94765 0.00019 -0.00081 0.00000 0.00326 1.95091 - A2 1.95840 -0.00077 -0.00865 0.00000 0.00437 1.96277 - A3 1.95067 -0.00028 -0.00006 0.00000 -0.00793 1.94274 - A4 1.85622 -0.00022 -0.00177 0.00000 0.01961 1.87583 - A5 1.87265 0.00053 0.01438 0.00000 0.00672 1.87937 - A6 1.87286 0.00063 -0.00250 0.00000 -0.02610 1.84676 - A7 2.10328 -0.00028 -0.01256 0.00000 0.02408 2.12735 - A8 2.11350 0.00060 -0.00943 0.00000 -0.01296 2.10054 - A9 2.05578 -0.00022 -0.00974 0.00000 -0.00049 2.05530 - D1 1.06661 -0.00089 -0.18074 0.00000 -0.65581 0.41080 - D2 -2.23459 -0.00020 -0.32023 0.00000 -0.49477 -2.72936 - D3 -1.01473 -0.00021 -0.17214 0.00000 -0.68640 -1.70113 - D4 1.96726 0.00048 -0.31162 0.00000 -0.52535 1.44190 - D5 3.16365 -0.00027 -0.16289 0.00000 -0.65046 2.51319 - D6 -0.13755 0.00042 -0.30237 0.00000 -0.48941 -0.62697 - Item Value Threshold Converged? - Maximum Force 0.007540 0.000450 NO - RMS Force 0.002743 0.000300 NO - Maximum Displacement 0.289624 0.001800 NO - RMS Displacement 0.107765 0.001200 NO - Predicted change in Energy=-2.664100D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 22 09:24:21 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.619221 0.032964 0.037972 - 2 6 0 0.868417 -0.019840 -0.048797 - 3 1 0 -1.052167 0.667913 -0.750590 - 4 1 0 -0.970569 0.422380 1.006211 - 5 1 0 -1.062426 -0.972269 -0.060364 - 6 1 0 1.443164 0.765217 -0.531176 - 7 1 0 1.413247 -0.858264 0.374329 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.491102 0.000000 - 3 H 1.101105 2.157351 0.000000 - 4 H 1.101171 2.165749 1.775752 0.000000 - 5 H 1.102994 2.153000 1.779527 1.758143 0.000000 - 6 H 2.261317 1.085973 2.506848 2.882221 3.085207 - 7 H 2.244627 1.085739 3.110133 2.778831 2.516130 - 6 7 - 6 H 0.000000 - 7 H 1.859172 0.000000 - Stoichiometry C2H5(2) - Framework group C1[X(C2H5)] - Deg. of freedom 15 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 2.17D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.695349 -0.004172 -0.000526 - 2 6 0 -0.795747 -0.000385 0.001235 - 3 1 0 1.101023 -0.945584 -0.402527 - 4 1 0 1.117557 0.134334 1.007012 - 5 1 0 1.097581 0.821676 -0.611081 - 6 1 0 -1.371760 -0.920978 0.008604 - 7 1 0 -1.342009 0.937896 -0.006263 - --------------------------------------------------------------------- - Rotational constants (GHZ): 103.0740294 22.6057024 20.9390023 - Leave Link 202 at Wed May 22 09:24:21 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 92 were deleted. - There are 145 symmetry adapted cartesian basis functions of A symmetry. - There are 130 symmetry adapted basis functions of A symmetry. - 130 basis functions, 189 primitive gaussians, 145 cartesian basis functions - 9 alpha electrons 8 beta electrons - nuclear repulsion energy 36.8187239712 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Wed May 22 09:24:21 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 130 RedAO= T EigKep= 1.14D-03 NBF= 130 - NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 145 145 145 145 145 MxSgAt= 7 MxSgA2= 7. - Leave Link 302 at Wed May 22 09:24:22 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 22 09:24:22 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-20428.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.997229 0.074201 -0.004537 0.002642 Ang= 8.53 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.997050 0.076733 0.001621 -0.000220 Ang= 8.80 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 3.54D-01 - Max alpha theta= 5.191 degrees. - Max beta theta= 5.313 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7554 S= 0.5027 - Leave Link 401 at Wed May 22 09:24:22 2019, MaxMem= 671088640 cpu: 2.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=91947745. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 598528511 LenY= 598507045 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -79.1285785876711 - DIIS: error= 6.89D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.1285785876711 IErMin= 1 ErrMin= 6.89D-03 - ErrMax= 6.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 1.87D-02 - IDIUse=3 WtCom= 9.31D-01 WtEn= 6.89D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 10.986 Goal= None Shift= 0.000 - Gap= 10.530 Goal= None Shift= 0.000 - GapD= 10.530 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.09D-04 MaxDP=1.30D-02 OVMax= 3.98D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -79.1341481668169 Delta-E= -0.005569579146 Rises=F Damp=F - DIIS: error= 2.08D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.1341481668169 IErMin= 2 ErrMin= 2.08D-03 - ErrMax= 2.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-04 BMatP= 1.87D-02 - IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02 - Coeff-Com: -0.102D+00 0.110D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.100D+00 0.110D+01 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.406 Goal= None Shift= 0.000 - RMSDP=1.87D-04 MaxDP=6.72D-03 DE=-5.57D-03 OVMax= 1.99D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -79.1347594903010 Delta-E= -0.000611323484 Rises=F Damp=F - DIIS: error= 9.73D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.1347594903010 IErMin= 3 ErrMin= 9.73D-04 - ErrMax= 9.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 6.84D-04 - IDIUse=3 WtCom= 9.90D-01 WtEn= 9.73D-03 - Coeff-Com: -0.319D-01 0.108D+00 0.924D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.316D-01 0.107D+00 0.925D+00 - Gap= 0.339 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=7.15D-05 MaxDP=2.12D-03 DE=-6.11D-04 OVMax= 7.60D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -79.1348538050680 Delta-E= -0.000094314767 Rises=F Damp=F - DIIS: error= 4.86D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.1348538050680 IErMin= 4 ErrMin= 4.86D-04 - ErrMax= 4.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-05 BMatP= 1.40D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.86D-03 - Coeff-Com: 0.185D-01-0.292D+00 0.321D+00 0.953D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.184D-01-0.290D+00 0.319D+00 0.953D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=5.28D-05 MaxDP=1.83D-03 DE=-9.43D-05 OVMax= 5.78D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -79.1348866048600 Delta-E= -0.000032799792 Rises=F Damp=F - DIIS: error= 1.03D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -79.1348866048600 IErMin= 5 ErrMin= 1.03D-04 - ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 4.84D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 - Coeff-Com: 0.538D-03 0.182D-01-0.961D-01-0.782D-01 0.116D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.538D-03 0.182D-01-0.960D-01-0.781D-01 0.116D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=1.18D-05 MaxDP=5.38D-04 DE=-3.28D-05 OVMax= 1.22D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -79.1348878104847 Delta-E= -0.000001205625 Rises=F Damp=F - DIIS: error= 1.71D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -79.1348878104847 IErMin= 6 ErrMin= 1.71D-05 - ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 1.24D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.119D-02 0.262D-01-0.490D-01-0.900D-01 0.311D+00 0.803D+00 - Coeff: -0.119D-02 0.262D-01-0.490D-01-0.900D-01 0.311D+00 0.803D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=1.91D-06 MaxDP=6.76D-05 DE=-1.21D-06 OVMax= 1.52D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 7 Pass 1 IDiag 1: - E= -79.1348690316828 Delta-E= 0.000018778802 Rises=F Damp=F - DIIS: error= 7.66D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.1348690316828 IErMin= 1 ErrMin= 7.66D-05 - ErrMax= 7.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 1.32D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=1.91D-06 MaxDP=6.76D-05 DE= 1.88D-05 OVMax= 1.01D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -79.1348692052080 Delta-E= -0.000000173525 Rises=F Damp=F - DIIS: error= 8.51D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.1348692052080 IErMin= 2 ErrMin= 8.51D-06 - ErrMax= 8.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-08 BMatP= 1.32D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.532D-01 0.105D+01 - Coeff: -0.532D-01 0.105D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=6.02D-07 MaxDP=1.96D-05 DE=-1.74D-07 OVMax= 4.84D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -79.1348692093126 Delta-E= -0.000000004105 Rises=F Damp=F - DIIS: error= 5.67D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.1348692093126 IErMin= 3 ErrMin= 5.67D-06 - ErrMax= 5.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 2.71D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.385D-01 0.410D+00 0.629D+00 - Coeff: -0.385D-01 0.410D+00 0.629D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=2.23D-07 MaxDP=6.60D-06 DE=-4.10D-09 OVMax= 1.79D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -79.1348692117308 Delta-E= -0.000000002418 Rises=F Damp=F - DIIS: error= 1.44D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.1348692117308 IErMin= 4 ErrMin= 1.44D-06 - ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-10 BMatP= 1.06D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.731D-03-0.408D-01 0.907D-01 0.951D+00 - Coeff: -0.731D-03-0.408D-01 0.907D-01 0.951D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=8.33D-08 MaxDP=2.36D-06 DE=-2.42D-09 OVMax= 5.76D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -79.1348692118468 Delta-E= -0.000000000116 Rises=F Damp=F - DIIS: error= 2.79D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -79.1348692118468 IErMin= 5 ErrMin= 2.79D-07 - ErrMax= 2.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 3.33D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.190D-02-0.258D-01-0.263D-01 0.845D-01 0.966D+00 - Coeff: 0.190D-02-0.258D-01-0.263D-01 0.845D-01 0.966D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=2.81D-08 MaxDP=9.94D-07 DE=-1.16D-10 OVMax= 2.05D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -79.1348692118568 Delta-E= -0.000000000010 Rises=F Damp=F - DIIS: error= 1.10D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -79.1348692118568 IErMin= 6 ErrMin= 1.10D-07 - ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-12 BMatP= 1.66D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.415D-03-0.111D-02-0.121D-01-0.668D-01 0.164D+00 0.916D+00 - Coeff: 0.415D-03-0.111D-02-0.121D-01-0.668D-01 0.164D+00 0.916D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=1.17D-08 MaxDP=5.15D-07 DE=-1.00D-11 OVMax= 8.64D-07 - - Cycle 13 Pass 1 IDiag 1: - E= -79.1348692118588 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 4.49D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -79.1348692118588 IErMin= 7 ErrMin= 4.49D-08 - ErrMax= 4.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-13 BMatP= 2.79D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.241D-03 0.457D-02 0.152D-02-0.370D-01-0.138D+00 0.275D+00 - Coeff-Com: 0.895D+00 - Coeff: -0.241D-03 0.457D-02 0.152D-02-0.370D-01-0.138D+00 0.275D+00 - Coeff: 0.895D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=5.76D-09 MaxDP=2.69D-07 DE=-2.02D-12 OVMax= 4.42D-07 - - SCF Done: E(UM062X) = -79.1348692119 A.U. after 13 cycles - NFock= 13 Conv=0.58D-08 -V/T= 2.0072 - = 0.0000 = 0.0000 = 0.5000 = 0.7554 S= 0.5027 - = 0.000000000000E+00 - KE= 7.856722958090D+01 PE=-2.563297783468D+02 EE= 6.180895558286D+01 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7554, after 0.7500 - Leave Link 502 at Wed May 22 09:24:32 2019, MaxMem= 671088640 cpu: 176.4 elap: 10.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 5.76D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 12. - PRISM was handed 670941726 working-precision words and 1275 shell-pairs - IPart= 0 NShTot= 1275 NBatch= 45 AvBLen= 28.3 - PrSmSu: NxtVal= 13. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 145 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33518101 working-precision words and 1275 shell-pairs - PRISM was handed 33518101 working-precision words and 1275 shell-pairs - PRISM was handed 33518101 working-precision words and 1275 shell-pairs - PRISM was handed 33518101 working-precision words and 1275 shell-pairs - PRISM was handed 33518101 working-precision words and 1275 shell-pairs - PRISM was handed 33518101 working-precision words and 1275 shell-pairs - PRISM was handed 33518101 working-precision words and 1275 shell-pairs - PRISM was handed 33518101 working-precision words and 1275 shell-pairs - PRISM was handed 33518101 working-precision words and 1275 shell-pairs - PRISM was handed 33518101 working-precision words and 1275 shell-pairs - PRISM was handed 33518101 working-precision words and 1275 shell-pairs - PRISM was handed 33518101 working-precision words and 1275 shell-pairs - PRISM was handed 33518101 working-precision words and 1275 shell-pairs - PRISM was handed 33518101 working-precision words and 1275 shell-pairs - PRISM was handed 33518101 working-precision words and 1275 shell-pairs - PRISM was handed 33518101 working-precision words and 1275 shell-pairs - PRISM was handed 33518101 working-precision words and 1275 shell-pairs - PRISM was handed 33518101 working-precision words and 1275 shell-pairs - PRISM was handed 33518101 working-precision words and 1275 shell-pairs - PRISM was handed 33518101 working-precision words and 1275 shell-pairs - IPart= 7 NShTot= 64 NBatch= 21 AvBLen= 3.0 - IPart= 6 NShTot= 64 NBatch= 21 AvBLen= 3.0 - IPart= 1 NShTot= 91 NBatch= 42 AvBLen= 2.2 - IPart= 8 NShTot= 60 NBatch= 21 AvBLen= 2.9 - IPart= 19 NShTot= 49 NBatch= 16 AvBLen= 3.1 - IPart= 0 NShTot= 93 NBatch= 44 AvBLen= 2.1 - IPart= 5 NShTot= 66 NBatch= 21 AvBLen= 3.1 - IPart= 4 NShTot= 76 NBatch= 27 AvBLen= 2.8 - IPart= 2 NShTot= 83 NBatch= 34 AvBLen= 2.4 - IPart= 3 NShTot= 81 NBatch= 32 AvBLen= 2.5 - IPart= 14 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 17 NShTot= 54 NBatch= 20 AvBLen= 2.7 - IPart= 11 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 13 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 15 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 18 NShTot= 49 NBatch= 16 AvBLen= 3.1 - IPart= 10 NShTot= 56 NBatch= 20 AvBLen= 2.8 - IPart= 16 NShTot= 54 NBatch= 20 AvBLen= 2.7 - IPart= 12 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 9 NShTot= 60 NBatch= 21 AvBLen= 2.9 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 145 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 4. - PRISM was handed 33520404 working-precision words and 1275 shell-pairs - PRISM was handed 33520404 working-precision words and 1275 shell-pairs - PRISM was handed 33520404 working-precision words and 1275 shell-pairs - PRISM was handed 33520404 working-precision words and 1275 shell-pairs - PRISM was handed 33520404 working-precision words and 1275 shell-pairs - PRISM was handed 33520404 working-precision words and 1275 shell-pairs - PRISM was handed 33520404 working-precision words and 1275 shell-pairs - PRISM was handed 33520404 working-precision words and 1275 shell-pairs - PRISM was handed 33520404 working-precision words and 1275 shell-pairs - PRISM was handed 33520404 working-precision words and 1275 shell-pairs - PRISM was handed 33520404 working-precision words and 1275 shell-pairs - PRISM was handed 33520404 working-precision words and 1275 shell-pairs - PRISM was handed 33520404 working-precision words and 1275 shell-pairs - PRISM was handed 33520404 working-precision words and 1275 shell-pairs - PRISM was handed 33520404 working-precision words and 1275 shell-pairs - PRISM was handed 33520404 working-precision words and 1275 shell-pairs - PRISM was handed 33520404 working-precision words and 1275 shell-pairs - PRISM was handed 33520404 working-precision words and 1275 shell-pairs - PRISM was handed 33520404 working-precision words and 1275 shell-pairs - PRISM was handed 33520404 working-precision words and 1275 shell-pairs - IPart= 8 NShTot= 413 NBatch= 59 AvBLen= 7.0 - IPart= 6 NShTot= 455 NBatch= 65 AvBLen= 7.0 - IPart= 5 NShTot= 483 NBatch= 69 AvBLen= 7.0 - IPart= 4 NShTot= 532 NBatch= 76 AvBLen= 7.0 - IPart= 2 NShTot= 581 NBatch= 83 AvBLen= 7.0 - IPart= 14 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 9 NShTot= 406 NBatch= 58 AvBLen= 7.0 - IPart= 3 NShTot= 574 NBatch= 82 AvBLen= 7.0 - IPart= 7 NShTot= 448 NBatch= 64 AvBLen= 7.0 - IPart= 1 NShTot= 644 NBatch= 92 AvBLen= 7.0 - IPart= 12 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 16 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 17 NShTot= 371 NBatch= 53 AvBLen= 7.0 - IPart= 18 NShTot= 343 NBatch= 49 AvBLen= 7.0 - IPart= 15 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 11 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 13 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 10 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 19 NShTot= 343 NBatch= 49 AvBLen= 7.0 - IPart= 0 NShTot= 665 NBatch= 95 AvBLen= 7.0 - PrSmSu: NxtVal= 81. - Force l701 out - I= 0 X= 9.434203746446D-02 Y= 4.842835525281D-03 Z= 5.825650823140D-03 - I= 1 X= 2.531084864057D+00 Y= -6.114931012171D-02 Z= 4.075140278048D-02 - I= 2 X= -3.002879211234D+00 Y= -2.429593644226D-02 Z= 9.207247317188D-02 - I= 3 X= 1.147011380646D+00 Y= -1.969624174601D+00 Z= -8.604358718874D-01 - I= 4 X= 1.126892366015D+00 Y= 3.043233734179D-01 Z= 2.046283307288D+00 - I= 5 X= 1.124217632340D+00 Y= 1.711468338384D+00 Z= -1.259197840285D+00 - I= 6 X= -1.500369228456D+00 Y= -1.897501099013D+00 Z= -1.476097390973D-02 - I= 7 X= -1.425957803369D+00 Y= 1.936778808376D+00 Z= -4.471249715879D-02 - Leave Link 701 at Wed May 22 09:24:32 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 22 09:24:33 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670950169 working-precision words and 1275 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 813450 NTPThr= 100 NPartT= 20 Incr= 406 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520181 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520181 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520181 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520181 working-precision words and 1275 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520181 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520181 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520181 working-precision words and 1275 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520181 working-precision words and 1275 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520181 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520181 working-precision words and 1275 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520181 working-precision words and 1275 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520181 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520181 working-precision words and 1275 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520181 working-precision words and 1275 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520181 working-precision words and 1275 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520181 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520181 working-precision words and 1275 shell-pairs - PrismC was handed 33520181 working-precision words and 1275 shell-pairs - PrismC was handed 33520181 working-precision words and 1275 shell-pairs - PrismC was handed 33520181 working-precision words and 1275 shell-pairs - IPart= 5 NShTot= 72930 NShNF= 72930 NShFF= 0 MinMC= 7 - NShCPU= 72930 NBCPU= 1760 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 30807 NShNF= 30807 NShFF= 0 MinMC= 7 - NShCPU= 30807 NBCPU= 873 AvBCPU= 35.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 72858 NShNF= 72858 NShFF= 0 MinMC= 7 - NShCPU= 72858 NBCPU= 1621 AvBCPU= 44.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 82987 NShNF= 82987 NShFF= 0 MinMC= 7 - NShCPU= 82987 NBCPU= 1766 AvBCPU= 47.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 29216 NShNF= 29216 NShFF= 0 MinMC= 7 - NShCPU= 29216 NBCPU= 721 AvBCPU= 40.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 28915 NShNF= 28915 NShFF= 0 MinMC= 7 - NShCPU= 28915 NBCPU= 856 AvBCPU= 33.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 27244 NShNF= 27244 NShFF= 0 MinMC= 7 - NShCPU= 27244 NBCPU= 645 AvBCPU= 42.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 30563 NShNF= 30563 NShFF= 0 MinMC= 7 - NShCPU= 30563 NBCPU= 797 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 28778 NShNF= 28778 NShFF= 0 MinMC= 7 - NShCPU= 28778 NBCPU= 799 AvBCPU= 36.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 34706 NShNF= 34706 NShFF= 0 MinMC= 7 - NShCPU= 34706 NBCPU= 842 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 32161 NShNF= 32161 NShFF= 0 MinMC= 7 - NShCPU= 32161 NBCPU= 915 AvBCPU= 35.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 32753 NShNF= 32753 NShFF= 0 MinMC= 7 - NShCPU= 32753 NBCPU= 891 AvBCPU= 36.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 36085 NShNF= 36085 NShFF= 0 MinMC= 7 - NShCPU= 36085 NBCPU= 948 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 51882 NShNF= 51882 NShFF= 0 MinMC= 7 - NShCPU= 51882 NBCPU= 1004 AvBCPU= 51.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 32712 NShNF= 32712 NShFF= 0 MinMC= 7 - NShCPU= 32712 NBCPU= 730 AvBCPU= 44.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 30733 NShNF= 30733 NShFF= 0 MinMC= 7 - NShCPU= 30733 NBCPU= 842 AvBCPU= 36.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 45683 NShNF= 45683 NShFF= 0 MinMC= 7 - NShCPU= 45683 NBCPU= 1469 AvBCPU= 31.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 44389 NShNF= 44389 NShFF= 0 MinMC= 7 - NShCPU= 44389 NBCPU= 943 AvBCPU= 47.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 32514 NShNF= 32514 NShFF= 0 MinMC= 7 - NShCPU= 32514 NBCPU= 826 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 27454 NShNF= 27454 NShFF= 0 MinMC= 7 - NShCPU= 27454 NBCPU= 706 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 879397 LenVP= 33520182 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.96 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 10585 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 5 14041 of 15480 points in 15 batches and 92 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 12 6369 of 7136 points in 8 batches and 51 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 15 6053 of 6588 points in 6 batches and 58 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 13 6020 of 6406 points in 5 batches and 27 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 3 5962 of 6532 points in 7 batches and 51 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 9 5857 of 6090 points in 5 batches and 32 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 17 6081 of 6532 points in 7 batches and 55 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 4 13557 of 14364 points in 11 batches and 90 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 19 6098 of 6588 points in 6 batches and 53 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 18 5514 of 5914 points in 6 batches and 27 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 7 8028 of 8660 points in 8 batches and 45 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 0 5801 of 5976 points in 5 batches and 28 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 6 6984 of 7670 points in 7 batches and 33 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 1 6659 of 7164 points in 6 batches and 30 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 11 6451 of 6890 points in 7 batches and 46 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 16 6642 of 7156 points in 6 batches and 39 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 14 7605 of 8372 points in 8 batches and 40 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 8 6341 of 6378 points in 4 batches and 17 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 2 6558 of 7108 points in 7 batches and 48 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 10 7651 of 8098 points in 6 batches and 30 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - Force at end of L703 - I= 0 X= 9.434203746446D-02 Y= 4.842835525281D-03 Z= 5.825650823140D-03 - I= 1 X= -2.693461907555D-03 Y= -7.164428419136D-05 Z= 5.128557661524D-03 - I= 2 X= 8.586439917049D-04 Y= -7.751918193818D-04 Z= 1.560248740235D-03 - I= 3 X= 2.719331974420D-03 Y= -6.021463989633D-03 Z= -3.722791021654D-03 - I= 4 X= 1.735687647273D-03 Y= 1.461741994758D-03 Z= 2.290346226217D-03 - I= 5 X= 2.977507589767D-03 Y= 5.319535235895D-03 Z= -3.706536398045D-03 - I= 6 X= -3.522256702282D-03 Y= -4.164699506223D-03 Z= -6.922067291841D-04 - I= 7 X= -2.075452593334D-03 Y= 4.251722368778D-03 Z= -8.576184790875D-04 - Leave Link 703 at Wed May 22 09:24:34 2019, MaxMem= 671088640 cpu: 38.4 elap: 1.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 234 IFX = 255 IFXYZ = 276 - IFFX = 297 IFFFX = 297 IFLen = 21 - IFFLen= 0 IFFFLn= 0 IEDerv= 297 - LEDerv= 1061 IFroze= 1630 ICStrt= 35776 - Dipole = 9.43420375D-02 4.84283553D-03 5.82565082D-03 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.002693462 -0.000071644 0.005128558 - 2 6 0.000858644 -0.000775192 0.001560249 - 3 1 0.002719332 -0.006021464 -0.003722791 - 4 1 0.001735688 0.001461742 0.002290346 - 5 1 0.002977508 0.005319535 -0.003706536 - 6 1 -0.003522257 -0.004164700 -0.000692207 - 7 1 -0.002075453 0.004251722 -0.000857618 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.006021464 RMS 0.003158460 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1060 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.003042194 -0.002494272 -0.004252721 - 2 6 0.000748841 -0.001470953 -0.001023768 - 3 1 0.002973229 -0.003498998 0.006035635 - 4 1 0.001572254 0.000086326 -0.002813459 - 5 1 0.003224822 0.006350654 0.000413691 - 6 1 -0.003464075 -0.003163657 0.002867338 - 7 1 -0.002012878 0.004190901 -0.001226715 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.006350654 RMS 0.003158460 - Final forces over variables, Energy=-7.91348692D+01: - 1.62169837D-03 2.59893160D-03 3.03621535D-03 1.54560664D-03 - 3.49185110D-03 2.76129162D-03 1.92021975D-04-7.74880379D-04 - -2.81226496D-04-2.21936621D-04 5.28584497D-04 6.28934302D-04 - -2.79923098D-04 5.98720812D-04-2.23605874D-04-8.88109199D-04 - -1.99174888D-04-2.08309263D-04 4.80625048D-04-2.73358704D-04 - 4.15575607D-04 - Leave Link 716 at Wed May 22 09:24:35 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007509148 RMS 0.003068410 - Search for a local minimum. - Step number 5 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .30684D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 5 2 - ITU= 0 0 -1 1 0 - Use linear search instead of GDIIS. - Energy rises -- skip Quadratic/GDIIS search. - Quartic linear search produced a step of -0.62201. - Iteration 1 RMS(Cart)= 0.05544659 RMS(Int)= 0.01971052 - Iteration 2 RMS(Cart)= 0.01405405 RMS(Int)= 0.00183356 - Iteration 3 RMS(Cart)= 0.00024867 RMS(Int)= 0.00181219 - Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00181219 - ITry= 1 IFail=0 DXMaxC= 1.97D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81777 -0.00474 -0.00933 0.00000 -0.00933 2.80844 - R2 2.08079 -0.00751 -0.01370 0.00000 -0.01370 2.06709 - R3 2.08091 -0.00295 -0.00345 0.00000 -0.00345 2.07746 - R4 2.08436 -0.00712 -0.01853 0.00000 -0.01853 2.06583 - R5 2.05219 -0.00539 -0.00775 0.00000 -0.00775 2.04444 - R6 2.05175 -0.00472 -0.00823 0.00000 -0.00823 2.04352 - A1 1.95091 0.00014 -0.00281 0.00000 -0.00276 1.94815 - A2 1.96277 -0.00107 -0.01104 0.00000 -0.01100 1.95177 - A3 1.94274 -0.00005 0.00488 0.00000 0.00488 1.94761 - A4 1.87583 -0.00042 -0.01390 0.00000 -0.01382 1.86201 - A5 1.87937 0.00049 0.00966 0.00000 0.00967 1.88904 - A6 1.84676 0.00100 0.01383 0.00000 0.01382 1.86058 - A7 2.12735 -0.00130 -0.02707 0.00000 -0.02234 2.10502 - A8 2.10054 0.00101 -0.00101 0.00000 0.00372 2.10425 - A9 2.05530 0.00029 -0.00907 0.00000 -0.00422 2.05108 - D1 0.41080 -0.00021 0.23395 0.00000 0.23424 0.64504 - D2 -2.72936 -0.00112 -0.00047 0.00000 -0.00082 -2.73017 - D3 -1.70113 0.00100 0.26126 0.00000 0.26161 -1.43952 - D4 1.44190 0.00009 0.02683 0.00000 0.02656 1.46846 - D5 2.51319 0.00048 0.24781 0.00000 0.24811 2.76130 - D6 -0.62697 -0.00043 0.01338 0.00000 0.01306 -0.61391 - Item Value Threshold Converged? - Maximum Force 0.007509 0.000450 NO - RMS Force 0.003068 0.000300 NO - Maximum Displacement 0.197245 0.001800 NO - RMS Displacement 0.068798 0.001200 NO - Predicted change in Energy=-9.020597D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 22 09:24:35 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.618237 0.021121 0.024281 - 2 6 0 0.861100 -0.049872 -0.099037 - 3 1 0 -1.059979 0.631288 -0.768866 - 4 1 0 -0.927758 0.471273 0.978280 - 5 1 0 -1.073256 -0.972108 -0.014649 - 6 1 0 1.428489 0.810992 -0.426798 - 7 1 0 1.410087 -0.874591 0.334373 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.486164 0.000000 - 3 H 1.093857 2.145506 0.000000 - 4 H 1.099343 2.152259 1.759434 0.000000 - 5 H 1.093189 2.144615 1.771976 1.757961 0.000000 - 6 H 2.239744 1.081870 2.518288 2.764336 3.099684 - 7 H 2.238873 1.081383 3.096131 2.773352 2.509645 - 6 7 - 6 H 0.000000 - 7 H 1.849569 0.000000 - Stoichiometry C2H5(2) - Framework group C1[X(C2H5)] - Deg. of freedom 15 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.29D-01 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.692850 -0.000056 0.000485 - 2 6 0 -0.792984 -0.000022 -0.030861 - 3 1 0 1.106576 -0.878946 -0.502411 - 4 1 0 1.079999 -0.013658 1.029312 - 5 1 0 1.105279 0.892843 -0.476691 - 6 1 0 -1.346049 -0.924669 0.067074 - 7 1 0 -1.345004 0.924899 0.064972 - --------------------------------------------------------------------- - Rotational constants (GHZ): 103.6631852 22.8116279 21.1532784 - Leave Link 202 at Wed May 22 09:24:35 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 92 were deleted. - There are 145 symmetry adapted cartesian basis functions of A symmetry. - There are 130 symmetry adapted basis functions of A symmetry. - 130 basis functions, 189 primitive gaussians, 145 cartesian basis functions - 9 alpha electrons 8 beta electrons - nuclear repulsion energy 36.9872928848 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Wed May 22 09:24:35 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 130 RedAO= T EigKep= 1.17D-03 NBF= 130 - NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 145 145 145 145 145 MxSgAt= 7 MxSgA2= 7. - Leave Link 302 at Wed May 22 09:24:35 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 22 09:24:35 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Lowest energy guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-20428.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999593 0.028452 -0.001662 0.001081 Ang= 3.27 deg. - Guess basis will be translated and rotated to current coordinates. - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.998955 -0.045596 0.002863 -0.001575 Ang= -5.24 deg. - Guess basis will be translated and rotated to current coordinates. - CkInt1: FT= 3.78D-01 - Max alpha theta= 4.563 degrees. - Max beta theta= 5.879 degrees. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7553 S= 0.5026 - Leave Link 401 at Wed May 22 09:24:36 2019, MaxMem= 671088640 cpu: 3.1 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=91947745. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 598528511 LenY= 598507045 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -79.1352679261859 - DIIS: error= 4.52D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.1352679261859 IErMin= 1 ErrMin= 4.52D-04 - ErrMax= 4.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-05 BMatP= 5.63D-05 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.52D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 10.462 Goal= None Shift= 0.000 - Gap= 10.618 Goal= None Shift= 0.000 - RMSDP=1.98D-05 MaxDP=6.31D-04 OVMax= 1.23D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -79.1352784515045 Delta-E= -0.000010525319 Rises=F Damp=F - DIIS: error= 5.71D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.1352784515045 IErMin= 2 ErrMin= 5.71D-05 - ErrMax= 5.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 5.63D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.310D-01 0.103D+01 - Coeff: -0.310D-01 0.103D+01 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=6.32D-06 MaxDP=2.45D-04 DE=-1.05D-05 OVMax= 4.31D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -79.1352868512590 Delta-E= -0.000008399755 Rises=F Damp=F - DIIS: error= 4.33D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.1352868512590 IErMin= 1 ErrMin= 4.33D-05 - ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-07 BMatP= 8.35D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=6.32D-06 MaxDP=2.45D-04 DE=-8.40D-06 OVMax= 1.95D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -79.1352870039504 Delta-E= -0.000000152691 Rises=F Damp=F - DIIS: error= 1.28D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.1352870039504 IErMin= 2 ErrMin= 1.28D-05 - ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-08 BMatP= 8.35D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.147D-01 0.985D+00 - Coeff: 0.147D-01 0.985D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=1.03D-06 MaxDP=3.63D-05 DE=-1.53D-07 OVMax= 5.98D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -79.1352870181334 Delta-E= -0.000000014183 Rises=F Damp=F - DIIS: error= 9.38D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.1352870181334 IErMin= 3 ErrMin= 9.38D-06 - ErrMax= 9.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 4.95D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.504D-01 0.346D+00 0.705D+00 - Coeff: -0.504D-01 0.346D+00 0.705D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=4.63D-07 MaxDP=3.61D-05 DE=-1.42D-08 OVMax= 4.03D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -79.1352870235326 Delta-E= -0.000000005399 Rises=F Damp=F - DIIS: error= 2.58D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.1352870235326 IErMin= 4 ErrMin= 2.58D-06 - ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 1.80D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.226D-02-0.112D+00 0.124D-01 0.110D+01 - Coeff: -0.226D-02-0.112D+00 0.124D-01 0.110D+01 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=2.31D-07 MaxDP=8.00D-06 DE=-5.40D-09 OVMax= 1.28D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -79.1352870242395 Delta-E= -0.000000000707 Rises=F Damp=F - DIIS: error= 6.55D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -79.1352870242395 IErMin= 5 ErrMin= 6.55D-07 - ErrMax= 6.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 1.30D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.710D-02-0.759D-01-0.982D-01 0.251D+00 0.916D+00 - Coeff: 0.710D-02-0.759D-01-0.982D-01 0.251D+00 0.916D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=9.00D-08 MaxDP=3.82D-06 DE=-7.07D-10 OVMax= 6.16D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -79.1352870243171 Delta-E= -0.000000000078 Rises=F Damp=F - DIIS: error= 1.15D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -79.1352870243171 IErMin= 6 ErrMin= 1.15D-07 - ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-12 BMatP= 1.56D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.951D-04 0.612D-02 0.189D-03-0.523D-01-0.311D-01 0.108D+01 - Coeff: 0.951D-04 0.612D-02 0.189D-03-0.523D-01-0.311D-01 0.108D+01 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=1.44D-08 MaxDP=4.43D-07 DE=-7.77D-11 OVMax= 7.23D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -79.1352870243194 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 6.49D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -79.1352870243194 IErMin= 7 ErrMin= 6.49D-08 - ErrMax= 6.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 4.06D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.470D-03 0.760D-02 0.716D-02-0.357D-01-0.794D-01 0.374D+00 - Coeff-Com: 0.727D+00 - Coeff: -0.470D-03 0.760D-02 0.716D-02-0.357D-01-0.794D-01 0.374D+00 - Coeff: 0.727D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.407 Goal= None Shift= 0.000 - RMSDP=3.46D-09 MaxDP=1.48D-07 DE=-2.25D-12 OVMax= 2.27D-07 - - SCF Done: E(UM062X) = -79.1352870243 A.U. after 9 cycles - NFock= 9 Conv=0.35D-08 -V/T= 2.0066 - = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 - = 0.000000000000E+00 - KE= 7.861699759002D+01 PE=-2.567026553837D+02 EE= 6.196307788449D+01 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7552, after 0.7500 - Leave Link 502 at Wed May 22 09:24:44 2019, MaxMem= 671088640 cpu: 145.5 elap: 8.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.46D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 12. - PRISM was handed 670941656 working-precision words and 1275 shell-pairs - IPart= 0 NShTot= 1275 NBatch= 45 AvBLen= 28.3 - PrSmSu: NxtVal= 13. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 145 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - IPart= 3 NShTot= 80 NBatch= 31 AvBLen= 2.6 - IPart= 4 NShTot= 75 NBatch= 26 AvBLen= 2.9 - IPart= 1 NShTot= 92 NBatch= 43 AvBLen= 2.1 - IPart= 0 NShTot= 94 NBatch= 45 AvBLen= 2.1 - IPart= 17 NShTot= 54 NBatch= 20 AvBLen= 2.7 - IPart= 18 NShTot= 49 NBatch= 16 AvBLen= 3.1 - IPart= 13 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 6 NShTot= 64 NBatch= 21 AvBLen= 3.0 - IPart= 15 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 8 NShTot= 60 NBatch= 21 AvBLen= 2.9 - IPart= 7 NShTot= 64 NBatch= 21 AvBLen= 3.0 - IPart= 9 NShTot= 60 NBatch= 21 AvBLen= 2.9 - IPart= 19 NShTot= 49 NBatch= 16 AvBLen= 3.1 - IPart= 14 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 11 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 2 NShTot= 83 NBatch= 34 AvBLen= 2.4 - IPart= 12 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 5 NShTot= 66 NBatch= 21 AvBLen= 3.1 - IPart= 10 NShTot= 56 NBatch= 20 AvBLen= 2.8 - IPart= 16 NShTot= 54 NBatch= 20 AvBLen= 2.7 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 145 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 4. - PRISM was handed 33520362 working-precision words and 1275 shell-pairs - PRISM was handed 33520362 working-precision words and 1275 shell-pairs - PRISM was handed 33520362 working-precision words and 1275 shell-pairs - PRISM was handed 33520362 working-precision words and 1275 shell-pairs - PRISM was handed 33520362 working-precision words and 1275 shell-pairs - PRISM was handed 33520362 working-precision words and 1275 shell-pairs - PRISM was handed 33520362 working-precision words and 1275 shell-pairs - PRISM was handed 33520362 working-precision words and 1275 shell-pairs - PRISM was handed 33520362 working-precision words and 1275 shell-pairs - PRISM was handed 33520362 working-precision words and 1275 shell-pairs - PRISM was handed 33520362 working-precision words and 1275 shell-pairs - PRISM was handed 33520362 working-precision words and 1275 shell-pairs - PRISM was handed 33520362 working-precision words and 1275 shell-pairs - PRISM was handed 33520362 working-precision words and 1275 shell-pairs - PRISM was handed 33520362 working-precision words and 1275 shell-pairs - PRISM was handed 33520362 working-precision words and 1275 shell-pairs - PRISM was handed 33520362 working-precision words and 1275 shell-pairs - PRISM was handed 33520362 working-precision words and 1275 shell-pairs - PRISM was handed 33520362 working-precision words and 1275 shell-pairs - PRISM was handed 33520362 working-precision words and 1275 shell-pairs - IPart= 3 NShTot= 560 NBatch= 80 AvBLen= 7.0 - IPart= 17 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 2 NShTot= 574 NBatch= 82 AvBLen= 7.0 - IPart= 18 NShTot= 350 NBatch= 50 AvBLen= 7.0 - IPart= 6 NShTot= 455 NBatch= 65 AvBLen= 7.0 - IPart= 4 NShTot= 525 NBatch= 75 AvBLen= 7.0 - IPart= 9 NShTot= 406 NBatch= 58 AvBLen= 7.0 - IPart= 14 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 15 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 1 NShTot= 644 NBatch= 92 AvBLen= 7.0 - IPart= 8 NShTot= 413 NBatch= 59 AvBLen= 7.0 - IPart= 13 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 7 NShTot= 448 NBatch= 64 AvBLen= 7.0 - IPart= 19 NShTot= 350 NBatch= 50 AvBLen= 7.0 - IPart= 16 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 0 NShTot= 672 NBatch= 96 AvBLen= 7.0 - IPart= 5 NShTot= 483 NBatch= 69 AvBLen= 7.0 - IPart= 12 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 11 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 10 NShTot= 385 NBatch= 55 AvBLen= 7.0 - PrSmSu: NxtVal= 81. - Force l701 out - I= 0 X= 9.886621090871D-02 Y= 1.586387604264D-04 Z= 6.652458757579D-02 - I= 1 X= 2.585874158484D+00 Y= -5.276882622991D-03 Z= 2.709880452405D-02 - I= 2 X= -3.043190927541D+00 Y= -4.515687429441D-03 Z= -4.688282689966D-01 - I= 3 X= 1.156612602725D+00 Y= -1.843692442285D+00 Z= -1.047757421312D+00 - I= 4 X= 1.041572379327D+00 Y= -2.490617595763D-02 Z= 2.096999506476D+00 - I= 5 X= 1.157140366093D+00 Y= 1.875812911109D+00 Z= -9.915307058641D-01 - I= 6 X= -1.450104813135D+00 Y= -1.910748450671D+00 Z= 1.946026379956D-01 - I= 7 X= -1.447903765953D+00 Y= 1.913326727858D+00 Z= 1.894154471767D-01 - Leave Link 701 at Wed May 22 09:24:44 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 22 09:24:44 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670950113 working-precision words and 1275 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 813450 NTPThr= 100 NPartT= 20 Incr= 406 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - IPart= 4 NShTot= 86653 NShNF= 86653 NShFF= 0 MinMC= 7 - NShCPU= 86653 NBCPU= 1925 AvBCPU= 45.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 32804 NShNF= 32804 NShFF= 0 MinMC= 7 - NShCPU= 32804 NBCPU= 957 AvBCPU= 34.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 89592 NShNF= 89592 NShFF= 0 MinMC= 7 - NShCPU= 89592 NBCPU= 1916 AvBCPU= 46.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 47042 NShNF= 47042 NShFF= 0 MinMC= 7 - NShCPU= 47042 NBCPU= 953 AvBCPU= 49.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 32075 NShNF= 32075 NShFF= 0 MinMC= 7 - NShCPU= 32075 NBCPU= 787 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 32782 NShNF= 32782 NShFF= 0 MinMC= 7 - NShCPU= 32782 NBCPU= 830 AvBCPU= 39.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 28368 NShNF= 28368 NShFF= 0 MinMC= 7 - NShCPU= 28368 NBCPU= 921 AvBCPU= 30.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 29354 NShNF= 29354 NShFF= 0 MinMC= 7 - NShCPU= 29354 NBCPU= 666 AvBCPU= 44.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 33316 NShNF= 33316 NShFF= 0 MinMC= 7 - NShCPU= 33316 NBCPU= 871 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 28589 NShNF= 28589 NShFF= 0 MinMC= 7 - NShCPU= 28589 NBCPU= 795 AvBCPU= 36.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 29799 NShNF= 29799 NShFF= 0 MinMC= 7 - NShCPU= 29799 NBCPU= 764 AvBCPU= 39.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 86796 NShNF= 86796 NShFF= 0 MinMC= 7 - NShCPU= 86796 NBCPU= 1984 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 28359 NShNF= 28359 NShFF= 0 MinMC= 7 - NShCPU= 28359 NBCPU= 829 AvBCPU= 34.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 31588 NShNF= 31588 NShFF= 0 MinMC= 7 - NShCPU= 31588 NBCPU= 791 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 29188 NShNF= 29188 NShFF= 0 MinMC= 7 - NShCPU= 29188 NBCPU= 786 AvBCPU= 37.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 31128 NShNF= 31128 NShFF= 0 MinMC= 7 - NShCPU= 31128 NBCPU= 1007 AvBCPU= 30.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 27424 NShNF= 27424 NShFF= 0 MinMC= 7 - NShCPU= 27424 NBCPU= 696 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 33361 NShNF= 33361 NShFF= 0 MinMC= 7 - NShCPU= 33361 NBCPU= 826 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 34589 NShNF= 34589 NShFF= 0 MinMC= 7 - NShCPU= 34589 NBCPU= 800 AvBCPU= 43.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 33172 NShNF= 33172 NShFF= 0 MinMC= 7 - NShCPU= 33172 NBCPU= 852 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 879803 LenVP= 33520149 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.96 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 10585 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 13 7367 of 8392 points in 9 batches and 57 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 17 5540 of 5928 points in 6 batches and 48 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 8 5802 of 6300 points in 6 batches and 29 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 0 5720 of 6082 points in 6 batches and 45 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 11 6076 of 6694 points in 6 batches and 42 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 3 5622 of 5970 points in 5 batches and 30 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 12 6924 of 7614 points in 7 batches and 51 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 5 12383 of 13352 points in 11 batches and 57 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 18 5685 of 5984 points in 5 batches and 36 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 6 6008 of 6532 points in 7 batches and 48 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 7 13445 of 14336 points in 11 batches and 62 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 15 6013 of 6532 points in 7 batches and 47 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 9 6027 of 6504 points in 6 batches and 38 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 14 6030 of 6532 points in 7 batches and 46 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 1 6157 of 6532 points in 7 batches and 46 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 2 6579 of 7108 points in 7 batches and 52 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 4 12465 of 13232 points in 9 batches and 50 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 10 6135 of 6504 points in 6 batches and 32 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 19 6533 of 6876 points in 6 batches and 32 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 16 7703 of 8098 points in 6 batches and 45 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - Force at end of L703 - I= 0 X= 9.886621090871D-02 Y= 1.586387604264D-04 Z= 6.652458757579D-02 - I= 1 X= -8.234279781982D-04 Y= 9.671785506229D-05 Z= 1.098917761866D-03 - I= 2 X= 4.734547091196D-04 Y= 1.806357037787D-04 Z= -1.058433037622D-03 - I= 3 X= 8.503790007772D-04 Y= -1.866463172801D-03 Z= -1.150124233252D-03 - I= 4 X= 4.205903652381D-04 Y= 1.174061872233D-04 Z= 1.083779845009D-03 - I= 5 X= 7.649965132794D-04 Y= 1.691778063397D-03 Z= -7.948362709201D-04 - I= 6 X= -9.629733005900D-04 Y= -1.593843853619D-03 Z= 4.386091827680D-04 - I= 7 X= -7.230193096077D-04 Y= 1.373769216963D-03 Z= 3.820867521285D-04 - Leave Link 703 at Wed May 22 09:24:46 2019, MaxMem= 671088640 cpu: 38.3 elap: 1.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 234 IFX = 255 IFXYZ = 276 - IFFX = 297 IFFFX = 297 IFLen = 21 - IFFLen= 0 IFFFLn= 0 IEDerv= 297 - LEDerv= 1061 IFroze= 1630 ICStrt= 35776 - Dipole = 9.88662109D-02 1.58638760D-04 6.65245876D-02 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000823428 0.000096718 0.001098918 - 2 6 0.000473455 0.000180636 -0.001058433 - 3 1 0.000850379 -0.001866463 -0.001150124 - 4 1 0.000420590 0.000117406 0.001083780 - 5 1 0.000764997 0.001691778 -0.000794836 - 6 1 -0.000962973 -0.001593844 0.000438609 - 7 1 -0.000723019 0.001373769 0.000382087 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001866463 RMS 0.000987109 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1060 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000901839 -0.000331129 -0.000985925 - 2 6 0.000552420 0.000580820 0.000857058 - 3 1 0.000916056 -0.001260939 0.001760821 - 4 1 0.000340006 -0.000354699 -0.001060115 - 5 1 0.000837623 0.001837631 -0.000024484 - 6 1 -0.001007675 -0.001594351 0.000320425 - 7 1 -0.000736591 0.001122667 -0.000867779 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001837631 RMS 0.000987109 - Final forces over variables, Energy=-7.91352870D+01: - -4.73731125D-03-7.50914848D-03-2.94504813D-03-7.12040643D-03 - -5.39401565D-03-4.72441823D-03 1.36652822D-04-1.06764080D-03 - -4.97587218D-05-4.19911373D-04 4.92875785D-04 9.96439221D-04 - -1.30472799D-03 1.01199950D-03 2.93809028D-04-2.11872645D-04 - -1.11974620D-03 9.96818202D-04 8.89446443D-05 4.77303483D-04 - -4.30570075D-04 - Leave Link 716 at Wed May 22 09:24:46 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002350161 RMS 0.000943611 - Search for a local minimum. - Step number 6 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .94361D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 4 5 2 6 - ITU= 0 0 0 -1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00037 0.00796 0.05461 0.06051 0.10418 - Eigenvalues --- 0.11071 0.11853 0.13546 0.16153 0.28705 - Eigenvalues --- 0.29280 0.30854 0.32291 0.32653 0.43322 - RFO step: Lambda=-7.62696160D-05 EMin= 3.65938530D-04 - Quartic linear search produced a step of -0.00758. - Iteration 1 RMS(Cart)= 0.02916677 RMS(Int)= 0.00077771 - Iteration 2 RMS(Cart)= 0.00070421 RMS(Int)= 0.00014834 - Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00014834 - ITry= 1 IFail=0 DXMaxC= 8.00D-02 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.80844 -0.00122 -0.00004 -0.00354 -0.00359 2.80486 - R2 2.06709 -0.00235 -0.00006 -0.00590 -0.00597 2.06112 - R3 2.07746 -0.00116 -0.00002 -0.00352 -0.00354 2.07392 - R4 2.06583 -0.00202 -0.00009 -0.00650 -0.00658 2.05924 - R5 2.04444 -0.00189 -0.00004 -0.00536 -0.00540 2.03904 - R6 2.04352 -0.00158 -0.00004 -0.00481 -0.00485 2.03867 - A1 1.94815 0.00003 -0.00001 0.00029 0.00028 1.94843 - A2 1.95177 -0.00003 -0.00005 -0.00023 -0.00029 1.95148 - A3 1.94761 0.00002 0.00002 0.00087 0.00089 1.94850 - A4 1.86201 -0.00008 -0.00006 -0.00319 -0.00325 1.85876 - A5 1.88904 -0.00003 0.00004 -0.00092 -0.00088 1.88816 - A6 1.86058 0.00009 0.00006 0.00311 0.00318 1.86376 - A7 2.10502 -0.00003 -0.00016 0.00189 0.00134 2.10635 - A8 2.10425 0.00015 -0.00004 0.00571 0.00528 2.10953 - A9 2.05108 -0.00006 -0.00008 0.00321 0.00274 2.05382 - D1 0.64504 -0.00020 0.00108 0.03504 0.03610 0.68114 - D2 -2.73017 0.00011 0.00000 0.08992 0.08994 -2.64023 - D3 -1.43952 -0.00009 0.00120 0.03907 0.04025 -1.39927 - D4 1.46846 0.00021 0.00013 0.09394 0.09409 1.56254 - D5 2.76130 -0.00020 0.00114 0.03467 0.03579 2.79709 - D6 -0.61391 0.00011 0.00006 0.08954 0.08963 -0.52428 - Item Value Threshold Converged? - Maximum Force 0.002350 0.000450 NO - RMS Force 0.000944 0.000300 NO - Maximum Displacement 0.079978 0.001800 NO - RMS Displacement 0.029205 0.001200 NO - Predicted change in Energy=-3.913038D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 22 09:24:46 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.617780 0.021596 0.026725 - 2 6 0 0.860689 -0.043694 -0.086912 - 3 1 0 -1.057477 0.610306 -0.779323 - 4 1 0 -0.934145 0.493483 0.965701 - 5 1 0 -1.066614 -0.971178 0.006614 - 6 1 0 1.427789 0.820221 -0.397271 - 7 1 0 1.407985 -0.892634 0.292051 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.484267 0.000000 - 3 H 1.090700 2.141615 0.000000 - 4 H 1.097470 2.148950 1.753274 0.000000 - 5 H 1.089705 2.140905 1.766033 1.755741 0.000000 - 6 H 2.236499 1.079015 2.523207 2.746486 3.097463 - 7 H 2.238290 1.078816 3.079801 2.803694 2.492245 - 6 7 - 6 H 0.000000 - 7 H 1.846464 0.000000 - Stoichiometry C2H5(2) - Framework group C1[X(C2H5)] - Deg. of freedom 15 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.08D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.692235 0.000946 -0.000445 - 2 6 0 -0.791853 -0.000073 -0.023522 - 3 1 0 1.103720 -0.840280 -0.559591 - 4 1 0 1.084230 -0.082293 1.021245 - 5 1 0 1.100047 0.920228 -0.420049 - 6 1 0 -1.343084 -0.924676 0.050822 - 7 1 0 -1.347205 0.921783 0.051373 - --------------------------------------------------------------------- - Rotational constants (GHZ): 104.3082864 22.8704603 21.2056762 - Leave Link 202 at Wed May 22 09:24:46 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 92 were deleted. - There are 145 symmetry adapted cartesian basis functions of A symmetry. - There are 130 symmetry adapted basis functions of A symmetry. - 130 basis functions, 189 primitive gaussians, 145 cartesian basis functions - 9 alpha electrons 8 beta electrons - nuclear repulsion energy 37.0551942482 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Wed May 22 09:24:47 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 130 RedAO= T EigKep= 1.15D-03 NBF= 130 - NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 145 145 145 145 145 MxSgAt= 7 MxSgA2= 7. - Leave Link 302 at Wed May 22 09:24:47 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 22 09:24:47 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-20428.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999769 -0.021461 -0.000523 -0.000424 Ang= -2.46 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -79.1264013718905 - Leave Link 401 at Wed May 22 09:24:47 2019, MaxMem= 671088640 cpu: 8.8 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=91947745. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 598528511 LenY= 598507045 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -79.1348011557764 - DIIS: error= 2.15D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.1348011557764 IErMin= 1 ErrMin= 2.15D-03 - ErrMax= 2.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-03 BMatP= 1.53D-03 - IDIUse=3 WtCom= 9.79D-01 WtEn= 2.15D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.970 Goal= None Shift= 0.000 - Gap= 1.113 Goal= None Shift= 0.000 - GapD= 0.970 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.17D-04 MaxDP=3.65D-03 OVMax= 1.15D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -79.1352576976040 Delta-E= -0.000456541828 Rises=F Damp=F - DIIS: error= 6.03D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.1352576976040 IErMin= 2 ErrMin= 6.03D-04 - ErrMax= 6.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-05 BMatP= 1.53D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.03D-03 - Coeff-Com: -0.104D+00 0.110D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.103D+00 0.110D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=5.31D-05 MaxDP=1.89D-03 DE=-4.57D-04 OVMax= 5.76D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -79.1353072694626 Delta-E= -0.000049571859 Rises=F Damp=F - DIIS: error= 2.78D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.1353072694626 IErMin= 3 ErrMin= 2.78D-04 - ErrMax= 2.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 5.48D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 - Coeff-Com: -0.272D-01 0.543D-01 0.973D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.272D-01 0.541D-01 0.973D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=2.09D-05 MaxDP=6.30D-04 DE=-4.96D-05 OVMax= 2.29D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -79.1353147653792 Delta-E= -0.000007495917 Rises=F Damp=F - DIIS: error= 1.32D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.1353147653792 IErMin= 4 ErrMin= 1.32D-04 - ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-06 BMatP= 1.04D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 - Coeff-Com: 0.182D-01-0.287D+00 0.367D+00 0.902D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.182D-01-0.287D+00 0.366D+00 0.902D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=1.38D-05 MaxDP=4.70D-04 DE=-7.50D-06 OVMax= 1.55D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -79.1353171894140 Delta-E= -0.000002424035 Rises=F Damp=F - DIIS: error= 3.01D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -79.1353171894140 IErMin= 5 ErrMin= 3.01D-05 - ErrMax= 3.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 3.89D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.133D-02 0.782D-02-0.893D-01-0.433D-01 0.112D+01 - Coeff: 0.133D-02 0.782D-02-0.893D-01-0.433D-01 0.112D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=3.30D-06 MaxDP=1.46D-04 DE=-2.42D-06 OVMax= 3.54D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -79.1353179263733 Delta-E= -0.000000736959 Rises=F Damp=F - DIIS: error= 5.01D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.1353179263733 IErMin= 1 ErrMin= 5.01D-05 - ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-07 BMatP= 8.74D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=3.30D-06 MaxDP=1.46D-04 DE=-7.37D-07 OVMax= 9.29D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -79.1353180437582 Delta-E= -0.000000117385 Rises=F Damp=F - DIIS: error= 6.09D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.1353180437582 IErMin= 2 ErrMin= 6.09D-06 - ErrMax= 6.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 8.74D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.666D-01 0.107D+01 - Coeff: -0.666D-01 0.107D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=4.57D-07 MaxDP=1.67D-05 DE=-1.17D-07 OVMax= 3.16D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -79.1353180467960 Delta-E= -0.000000003038 Rises=F Damp=F - DIIS: error= 4.13D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.1353180467960 IErMin= 3 ErrMin= 4.13D-06 - ErrMax= 4.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-09 BMatP= 1.36D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.347D-01 0.373D+00 0.662D+00 - Coeff: -0.347D-01 0.373D+00 0.662D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=1.45D-07 MaxDP=4.46D-06 DE=-3.04D-09 OVMax= 1.26D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -79.1353180477260 Delta-E= -0.000000000930 Rises=F Damp=F - DIIS: error= 1.26D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.1353180477260 IErMin= 4 ErrMin= 1.26D-06 - ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 3.86D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.414D-02-0.994D-01 0.107D+00 0.988D+00 - Coeff: 0.414D-02-0.994D-01 0.107D+00 0.988D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=7.33D-08 MaxDP=2.94D-06 DE=-9.30D-10 OVMax= 5.96D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -79.1353180478443 Delta-E= -0.000000000118 Rises=F Damp=F - DIIS: error= 2.65D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -79.1353180478443 IErMin= 5 ErrMin= 2.65D-07 - ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 2.78D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.196D-02-0.227D-01-0.380D-01 0.153D-01 0.104D+01 - Coeff: 0.196D-02-0.227D-01-0.380D-01 0.153D-01 0.104D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=2.48D-08 MaxDP=9.31D-07 DE=-1.18D-10 OVMax= 1.87D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -79.1353180478550 Delta-E= -0.000000000011 Rises=F Damp=F - DIIS: error= 1.06D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -79.1353180478550 IErMin= 6 ErrMin= 1.06D-07 - ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 1.29D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.311D-03 0.968D-02-0.136D-01-0.111D+00 0.420D-01 0.107D+01 - Coeff: -0.311D-03 0.968D-02-0.136D-01-0.111D+00 0.420D-01 0.107D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=9.44D-09 MaxDP=3.58D-07 DE=-1.07D-11 OVMax= 8.93D-07 - - SCF Done: E(UM062X) = -79.1353180479 A.U. after 11 cycles - NFock= 11 Conv=0.94D-08 -V/T= 2.0063 - = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 - = 0.000000000000E+00 - KE= 7.863930626344D+01 PE=-2.568552592096D+02 EE= 6.202544065004D+01 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7552, after 0.7500 - Leave Link 502 at Wed May 22 09:24:56 2019, MaxMem= 671088640 cpu: 146.9 elap: 8.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 9.44D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 12. - PRISM was handed 670941656 working-precision words and 1275 shell-pairs - IPart= 0 NShTot= 1275 NBatch= 45 AvBLen= 28.3 - PrSmSu: NxtVal= 13. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 145 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - IPart= 9 NShTot= 60 NBatch= 21 AvBLen= 2.9 - IPart= 0 NShTot= 94 NBatch= 45 AvBLen= 2.1 - IPart= 1 NShTot= 92 NBatch= 43 AvBLen= 2.1 - IPart= 3 NShTot= 80 NBatch= 31 AvBLen= 2.6 - IPart= 8 NShTot= 60 NBatch= 21 AvBLen= 2.9 - IPart= 18 NShTot= 49 NBatch= 16 AvBLen= 3.1 - IPart= 16 NShTot= 54 NBatch= 20 AvBLen= 2.7 - IPart= 4 NShTot= 75 NBatch= 26 AvBLen= 2.9 - IPart= 14 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 5 NShTot= 66 NBatch= 21 AvBLen= 3.1 - IPart= 2 NShTot= 83 NBatch= 34 AvBLen= 2.4 - IPart= 7 NShTot= 64 NBatch= 21 AvBLen= 3.0 - IPart= 6 NShTot= 64 NBatch= 21 AvBLen= 3.0 - IPart= 12 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 17 NShTot= 54 NBatch= 20 AvBLen= 2.7 - IPart= 10 NShTot= 56 NBatch= 20 AvBLen= 2.8 - IPart= 19 NShTot= 49 NBatch= 16 AvBLen= 3.1 - IPart= 13 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 11 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 15 NShTot= 55 NBatch= 20 AvBLen= 2.8 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 145 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 4. - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - PRISM was handed 33520354 working-precision words and 1275 shell-pairs - IPart= 0 NShTot= 672 NBatch= 96 AvBLen= 7.0 - IPart= 8 NShTot= 406 NBatch= 58 AvBLen= 7.0 - IPart= 2 NShTot= 574 NBatch= 82 AvBLen= 7.0 - IPart= 4 NShTot= 525 NBatch= 75 AvBLen= 7.0 - IPart= 5 NShTot= 483 NBatch= 69 AvBLen= 7.0 - IPart= 10 NShTot= 392 NBatch= 56 AvBLen= 7.0 - IPart= 18 NShTot= 350 NBatch= 50 AvBLen= 7.0 - IPart= 11 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 7 NShTot= 448 NBatch= 64 AvBLen= 7.0 - IPart= 6 NShTot= 455 NBatch= 65 AvBLen= 7.0 - IPart= 1 NShTot= 651 NBatch= 93 AvBLen= 7.0 - IPart= 16 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 12 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 13 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 9 NShTot= 406 NBatch= 58 AvBLen= 7.0 - IPart= 3 NShTot= 560 NBatch= 80 AvBLen= 7.0 - IPart= 19 NShTot= 343 NBatch= 49 AvBLen= 7.0 - IPart= 15 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 14 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 17 NShTot= 378 NBatch= 54 AvBLen= 7.0 - PrSmSu: NxtVal= 81. - Force l701 out - I= 0 X= 9.860328440150D-02 Y= -1.640930883523D-03 Z= 5.272734460789D-02 - I= 1 X= 2.573055116233D+00 Y= 5.982676852578D-03 Z= 1.334579511714D-02 - I= 2 X= -3.028415227512D+00 Y= -1.228859211236D-02 Z= -3.355728499363D-01 - I= 3 X= 1.153271518618D+00 Y= -1.761996244446D+00 Z= -1.167049002620D+00 - I= 4 X= 1.054391984077D+00 Y= -1.694947866494D-01 Z= 2.084672680739D+00 - I= 5 X= 1.157977775574D+00 Y= 1.937877857234D+00 Z= -8.780567310991D-01 - I= 6 X= -1.450320384763D+00 Y= -1.911212390164D+00 Z= 1.430150376850D-01 - I= 7 X= -1.459960782226D+00 Y= 1.911131479285D+00 Z= 1.396450701145D-01 - Leave Link 701 at Wed May 22 09:24:56 2019, MaxMem= 671088640 cpu: 4.1 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 22 09:24:56 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670950113 working-precision words and 1275 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 813450 NTPThr= 100 NPartT= 20 Incr= 406 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - IPart= 2 NShTot= 69243 NShNF= 69243 NShFF= 0 MinMC= 7 - NShCPU= 69243 NBCPU= 1713 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 46766 NShNF= 46766 NShFF= 0 MinMC= 7 - NShCPU= 46766 NBCPU= 1030 AvBCPU= 45.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 58715 NShNF= 58715 NShFF= 0 MinMC= 7 - NShCPU= 58715 NBCPU= 1459 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 73302 NShNF= 73302 NShFF= 0 MinMC= 7 - NShCPU= 73302 NBCPU= 1638 AvBCPU= 44.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 50140 NShNF= 50140 NShFF= 0 MinMC= 7 - NShCPU= 50140 NBCPU= 978 AvBCPU= 51.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 27554 NShNF= 27554 NShFF= 0 MinMC= 7 - NShCPU= 27554 NBCPU= 754 AvBCPU= 36.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 26816 NShNF= 26816 NShFF= 0 MinMC= 7 - NShCPU= 26816 NBCPU= 605 AvBCPU= 44.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 37914 NShNF= 37914 NShFF= 0 MinMC= 7 - NShCPU= 37914 NBCPU= 998 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 67807 NShNF= 67807 NShFF= 0 MinMC= 7 - NShCPU= 67807 NBCPU= 1438 AvBCPU= 47.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 28090 NShNF= 28090 NShFF= 0 MinMC= 7 - NShCPU= 28090 NBCPU= 641 AvBCPU= 43.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 35024 NShNF= 35024 NShFF= 0 MinMC= 7 - NShCPU= 35024 NBCPU= 889 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 30539 NShNF= 30539 NShFF= 0 MinMC= 7 - NShCPU= 30539 NBCPU= 863 AvBCPU= 35.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 27193 NShNF= 27193 NShFF= 0 MinMC= 7 - NShCPU= 27193 NBCPU= 718 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 34731 NShNF= 34731 NShFF= 0 MinMC= 7 - NShCPU= 34731 NBCPU= 801 AvBCPU= 43.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 28334 NShNF= 28334 NShFF= 0 MinMC= 7 - NShCPU= 28334 NBCPU= 801 AvBCPU= 35.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 33782 NShNF= 33782 NShFF= 0 MinMC= 7 - NShCPU= 33782 NBCPU= 784 AvBCPU= 43.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 28030 NShNF= 28030 NShFF= 0 MinMC= 7 - NShCPU= 28030 NBCPU= 818 AvBCPU= 34.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 37786 NShNF= 37786 NShFF= 0 MinMC= 7 - NShCPU= 37786 NBCPU= 1320 AvBCPU= 28.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 30455 NShNF= 30455 NShFF= 0 MinMC= 7 - NShCPU= 30455 NBCPU= 882 AvBCPU= 34.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 33964 NShNF= 33964 NShFF= 0 MinMC= 7 - NShCPU= 33964 NBCPU= 847 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 879803 LenVP= 33520149 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.96 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 10585 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 0 6697 of 7508 points in 8 batches and 45 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 19 5989 of 6532 points in 7 batches and 32 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 4 5423 of 5682 points in 5 batches and 36 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 15 10825 of 11526 points in 10 batches and 61 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 11 6319 of 7136 points in 8 batches and 76 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 9 5952 of 6356 points in 5 batches and 28 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 3 5999 of 6532 points in 7 batches and 55 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 8 10380 of 10684 points in 7 batches and 37 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 14 5817 of 6286 points in 6 batches and 41 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 17 6490 of 7066 points in 6 batches and 32 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 6 6045 of 6518 points in 7 batches and 45 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 16 12003 of 12812 points in 10 batches and 63 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 12 6614 of 7192 points in 7 batches and 42 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 18 5934 of 6532 points in 7 batches and 49 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 1 6492 of 7094 points in 7 batches and 41 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 7 6829 of 7508 points in 8 batches and 60 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 5 6722 of 7164 points in 6 batches and 48 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 13 6196 of 6552 points in 5 batches and 20 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 2 10118 of 10654 points in 7 batches and 34 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 10 7366 of 7768 points in 7 batches and 45 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - Force at end of L703 - I= 0 X= 9.860328440150D-02 Y= -1.640930883523D-03 Z= 5.272734460789D-02 - I= 1 X= -1.950939420237D-05 Y= -1.144588327060D-04 Z= 5.688573733326D-05 - I= 2 X= 1.020804667062D-05 Y= -8.455530752483D-05 Z= 7.422602706531D-06 - I= 3 X= 1.518531379241D-05 Y= 1.172290937264D-04 Z= -4.331420762704D-05 - I= 4 X= -4.221781735003D-05 Y= -3.512435545000D-06 Z= -7.678198798100D-06 - I= 5 X= 1.490503371104D-05 Y= 1.722780667546D-05 Z= -2.156994921620D-05 - I= 6 X= -8.225025106778D-06 Y= 1.175191976088D-05 Z= 5.313049004466D-05 - I= 7 X= 2.965384247777D-05 Y= 5.631775561143D-05 Z= -4.487647444748D-05 - Leave Link 703 at Wed May 22 09:24:58 2019, MaxMem= 671088640 cpu: 36.2 elap: 1.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 234 IFX = 255 IFXYZ = 276 - IFFX = 297 IFFFX = 297 IFLen = 21 - IFFLen= 0 IFFFLn= 0 IEDerv= 297 - LEDerv= 1061 IFroze= 1630 ICStrt= 35776 - Dipole = 9.86032844D-02-1.64093088D-03 5.27273446D-02 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000019509 -0.000114459 0.000056886 - 2 6 0.000010208 -0.000084555 0.000007423 - 3 1 0.000015185 0.000117229 -0.000043314 - 4 1 -0.000042218 -0.000003512 -0.000007678 - 5 1 0.000014905 0.000017228 -0.000021570 - 6 1 -0.000008225 0.000011752 0.000053130 - 7 1 0.000029654 0.000056318 -0.000044876 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000117229 RMS 0.000049669 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1060 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000025034 -0.000126548 -0.000008736 - 2 6 0.000008550 -0.000081592 0.000024051 - 3 1 0.000019782 0.000124246 -0.000004593 - 4 1 -0.000041598 0.000001234 0.000011033 - 5 1 0.000016640 0.000023413 0.000012615 - 6 1 -0.000011873 -0.000008510 -0.000053059 - 7 1 0.000033534 0.000067758 0.000018689 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000126548 RMS 0.000049669 - Final forces over variables, Energy=-7.91353180D+01: - -1.21726727D-03-2.35016128D-03-1.16085364D-03-2.01734276D-03 - -1.89420327D-03-1.57797579D-03 2.88010688D-05-2.51051633D-05 - 1.88895873D-05-8.43824942D-05-2.76021622D-05 8.72170874D-05 - -3.09188426D-05 1.51108884D-04-5.84226684D-05-1.96041432D-04 - 1.07383042D-04-9.10830043D-05 2.12341470D-04-1.97963528D-04 - 1.05460947D-04 - Leave Link 716 at Wed May 22 09:24:58 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000077725 RMS 0.000041955 - Search for a local minimum. - Step number 7 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .41955D-04 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 4 5 2 6 7 - DE= -3.10D-05 DEPred=-3.91D-05 R= 7.93D-01 - TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 4.2426D-01 5.1435D-01 - Trust test= 7.93D-01 RLast= 1.71D-01 DXMaxT set to 4.24D-01 - ITU= 1 0 0 0 -1 1 0 - Eigenvalues --- 0.00043 0.00704 0.05463 0.06190 0.10400 - Eigenvalues --- 0.11128 0.11908 0.13672 0.16186 0.28715 - Eigenvalues --- 0.29226 0.30856 0.32409 0.32841 0.42178 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 - RFO step: Lambda=-1.20183254D-05. - NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -3.10D-05 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.3565902223D-01 NUsed= 2 OKEnD=T EnDIS=F - InvSVX: RCond= 3.02D-02 Info= 0 Equed=N FErr= 1.22D-15 BErr= 3.30D-17 - DidBck=T Rises=F RFO-DIIS coefs: 0.10579 0.89421 - Iteration 1 RMS(Cart)= 0.02961886 RMS(Int)= 0.00056371 - Iteration 2 RMS(Cart)= 0.00056678 RMS(Int)= 0.00013967 - Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00013967 - ITry= 1 IFail=0 DXMaxC= 7.19D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.80486 0.00003 0.00321 -0.00303 0.00017 2.80503 - R2 2.06112 0.00006 0.00533 -0.00599 -0.00065 2.06047 - R3 2.07392 0.00002 0.00316 -0.00239 0.00078 2.07469 - R4 2.05924 -0.00003 0.00589 -0.00504 0.00085 2.06009 - R5 2.03904 0.00000 0.00483 -0.00474 0.00008 2.03913 - R6 2.03867 -0.00003 0.00434 -0.00401 0.00033 2.03900 - A1 1.94843 -0.00007 -0.00025 -0.00010 -0.00034 1.94809 - A2 1.95148 0.00005 0.00026 0.00023 0.00048 1.95197 - A3 1.94850 0.00001 -0.00079 0.00053 -0.00026 1.94824 - A4 1.85876 -0.00003 0.00291 -0.00168 0.00123 1.85999 - A5 1.88816 0.00006 0.00079 0.00074 0.00153 1.88969 - A6 1.86376 -0.00002 -0.00284 0.00021 -0.00263 1.86113 - A7 2.10635 -0.00005 -0.00120 0.00228 0.00145 2.10781 - A8 2.10953 0.00008 -0.00472 0.00349 -0.00086 2.10867 - A9 2.05382 -0.00003 -0.00245 0.00150 -0.00057 2.05325 - D1 0.68114 -0.00006 -0.03228 -0.03606 -0.06832 0.61282 - D2 -2.64023 -0.00006 -0.08042 0.01217 -0.06827 -2.70850 - D3 -1.39927 -0.00001 -0.03599 -0.03401 -0.06998 -1.46925 - D4 1.56254 -0.00001 -0.08413 0.01422 -0.06993 1.49261 - D5 2.79709 -0.00002 -0.03200 -0.03480 -0.06678 2.73031 - D6 -0.52428 -0.00002 -0.08014 0.01343 -0.06673 -0.59101 - Item Value Threshold Converged? - Maximum Force 0.000078 0.000450 YES - RMS Force 0.000042 0.000300 YES - Maximum Displacement 0.071943 0.001800 NO - RMS Displacement 0.029617 0.001200 NO - Predicted change in Energy=-6.178393D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 22 09:24:58 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.617923 0.021690 0.026409 - 2 6 0 0.860635 -0.044743 -0.086612 - 3 1 0 -1.054374 0.630721 -0.765718 - 4 1 0 -0.935135 0.470175 0.976977 - 5 1 0 -1.069118 -0.969766 -0.016824 - 6 1 0 1.426354 0.805387 -0.435342 - 7 1 0 1.410007 -0.875363 0.328695 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.484359 0.000000 - 3 H 1.090355 2.141190 0.000000 - 4 H 1.097881 2.149687 1.754132 0.000000 - 5 H 1.090152 2.141141 1.767093 1.754715 0.000000 - 6 H 2.237512 1.079060 2.508718 2.771938 3.090907 - 7 H 2.237986 1.078990 3.088560 2.780366 2.504866 - 6 7 - 6 H 0.000000 - 7 H 1.846331 0.000000 - Stoichiometry C2H5(2) - Framework group C1[X(C2H5)] - Deg. of freedom 15 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.25D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.692314 0.000199 -0.000713 - 2 6 0 -0.791870 0.000007 -0.023429 - 3 1 0 1.101820 -0.877830 -0.500956 - 4 1 0 1.085095 -0.011865 1.024431 - 5 1 0 1.101368 0.889153 -0.481201 - 6 1 0 -1.344970 -0.923514 0.051128 - 7 1 0 -1.345978 0.922816 0.051452 - --------------------------------------------------------------------- - Rotational constants (GHZ): 104.2898218 22.8668677 21.2008248 - Leave Link 202 at Wed May 22 09:24:58 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 92 were deleted. - There are 145 symmetry adapted cartesian basis functions of A symmetry. - There are 130 symmetry adapted basis functions of A symmetry. - 130 basis functions, 189 primitive gaussians, 145 cartesian basis functions - 9 alpha electrons 8 beta electrons - nuclear repulsion energy 37.0513239263 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Wed May 22 09:24:59 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 130 RedAO= T EigKep= 1.15D-03 NBF= 130 - NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 145 145 145 145 145 MxSgAt= 7 MxSgA2= 7. - Leave Link 302 at Wed May 22 09:24:59 2019, MaxMem= 671088640 cpu: 6.6 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 22 09:24:59 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-20428.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999756 0.022085 -0.000082 0.000331 Ang= 2.53 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -79.1263495464398 - Leave Link 401 at Wed May 22 09:25:00 2019, MaxMem= 671088640 cpu: 9.8 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=91947745. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 598528511 LenY= 598507045 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -79.1348551419257 - DIIS: error= 2.29D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.1348551419257 IErMin= 1 ErrMin= 2.29D-03 - ErrMax= 2.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-03 BMatP= 1.33D-03 - IDIUse=3 WtCom= 9.77D-01 WtEn= 2.29D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.969 Goal= None Shift= 0.000 - Gap= 1.112 Goal= None Shift= 0.000 - GapD= 0.969 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.10D-04 MaxDP=3.73D-03 OVMax= 1.21D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -79.1352663128038 Delta-E= -0.000411170878 Rises=F Damp=F - DIIS: error= 6.37D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.1352663128038 IErMin= 2 ErrMin= 6.37D-04 - ErrMax= 6.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-05 BMatP= 1.33D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.37D-03 - Coeff-Com: -0.118D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.118D+00 0.112D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=4.57D-05 MaxDP=1.70D-03 DE=-4.11D-04 OVMax= 6.14D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -79.1353102821754 Delta-E= -0.000043969372 Rises=F Damp=F - DIIS: error= 2.88D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.1353102821754 IErMin= 3 ErrMin= 2.88D-04 - ErrMax= 2.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-06 BMatP= 4.33D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 - Coeff-Com: 0.327D-01-0.523D+00 0.149D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.326D-01-0.522D+00 0.149D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=2.40D-05 MaxDP=7.86D-04 DE=-4.40D-05 OVMax= 3.51D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -79.1353173448258 Delta-E= -0.000007062650 Rises=F Damp=F - DIIS: error= 6.10D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.1353173448258 IErMin= 4 ErrMin= 6.10D-05 - ErrMax= 6.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-07 BMatP= 4.76D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.728D-02-0.826D-01 0.818D-01 0.994D+00 - Coeff: 0.728D-02-0.826D-01 0.818D-01 0.994D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=3.98D-06 MaxDP=1.34D-04 DE=-7.06D-06 OVMax= 6.05D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -79.1353255171929 Delta-E= -0.000008172367 Rises=F Damp=F - DIIS: error= 4.75D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.1353255171929 IErMin= 1 ErrMin= 4.75D-05 - ErrMax= 4.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-07 BMatP= 9.80D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=3.98D-06 MaxDP=1.34D-04 DE=-8.17D-06 OVMax= 1.54D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -79.1353256573715 Delta-E= -0.000000140179 Rises=F Damp=F - DIIS: error= 2.15D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.1353256573715 IErMin= 2 ErrMin= 2.15D-05 - ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-08 BMatP= 9.80D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.934D-01 0.907D+00 - Coeff: 0.934D-01 0.907D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=1.05D-06 MaxDP=4.12D-05 DE=-1.40D-07 OVMax= 8.00D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -79.1353256733612 Delta-E= -0.000000015990 Rises=F Damp=F - DIIS: error= 1.52D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.1353256733612 IErMin= 3 ErrMin= 1.52D-05 - ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 8.97D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.475D-01 0.385D+00 0.662D+00 - Coeff: -0.475D-01 0.385D+00 0.662D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=4.58D-07 MaxDP=2.70D-05 DE=-1.60D-08 OVMax= 3.39D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -79.1353256836763 Delta-E= -0.000000010315 Rises=F Damp=F - DIIS: error= 2.54D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.1353256836763 IErMin= 4 ErrMin= 2.54D-06 - ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-10 BMatP= 3.86D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.738D-02-0.124D+00-0.154D+00 0.127D+01 - Coeff: 0.738D-02-0.124D+00-0.154D+00 0.127D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=1.45D-07 MaxDP=4.21D-06 DE=-1.03D-08 OVMax= 2.49D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -79.1353256841931 Delta-E= -0.000000000517 Rises=F Damp=F - DIIS: error= 7.93D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -79.1353256841931 IErMin= 5 ErrMin= 7.93D-07 - ErrMax= 7.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-11 BMatP= 4.65D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.602D-02-0.629D-01-0.955D-01 0.285D+00 0.867D+00 - Coeff: 0.602D-02-0.629D-01-0.955D-01 0.285D+00 0.867D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=4.48D-08 MaxDP=1.22D-06 DE=-5.17D-10 OVMax= 7.48D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -79.1353256842482 Delta-E= -0.000000000055 Rises=F Damp=F - DIIS: error= 2.80D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -79.1353256842482 IErMin= 6 ErrMin= 2.80D-07 - ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 8.17D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.546D-03 0.366D-02-0.122D-02-0.147D+00 0.241D+00 0.903D+00 - Coeff: 0.546D-03 0.366D-02-0.122D-02-0.147D+00 0.241D+00 0.903D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=2.00D-08 MaxDP=5.51D-07 DE=-5.51D-11 OVMax= 3.34D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -79.1353256842563 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 5.23D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -79.1353256842563 IErMin= 7 ErrMin= 5.23D-08 - ErrMax= 5.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-13 BMatP= 1.40D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.441D-03 0.609D-02 0.830D-02-0.453D-01-0.434D-01 0.117D+00 - Coeff-Com: 0.958D+00 - Coeff: -0.441D-03 0.609D-02 0.830D-02-0.453D-01-0.434D-01 0.117D+00 - Coeff: 0.958D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=4.81D-09 MaxDP=1.29D-07 DE=-8.13D-12 OVMax= 6.89D-07 - - SCF Done: E(UM062X) = -79.1353256843 A.U. after 11 cycles - NFock= 11 Conv=0.48D-08 -V/T= 2.0063 - = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 - = 0.000000000000E+00 - KE= 7.863806234178D+01 PE=-2.568465420649D+02 EE= 6.202183011253D+01 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7552, after 0.7500 - Leave Link 502 at Wed May 22 09:25:09 2019, MaxMem= 671088640 cpu: 148.1 elap: 9.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.81D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 12. - PRISM was handed 670941656 working-precision words and 1275 shell-pairs - IPart= 0 NShTot= 1275 NBatch= 45 AvBLen= 28.3 - PrSmSu: NxtVal= 13. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 145 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - IPart= 13 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 2 NShTot= 83 NBatch= 34 AvBLen= 2.4 - IPart= 18 NShTot= 49 NBatch= 16 AvBLen= 3.1 - IPart= 11 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 0 NShTot= 94 NBatch= 45 AvBLen= 2.1 - IPart= 10 NShTot= 56 NBatch= 20 AvBLen= 2.8 - IPart= 14 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 8 NShTot= 60 NBatch= 21 AvBLen= 2.9 - IPart= 9 NShTot= 60 NBatch= 21 AvBLen= 2.9 - IPart= 6 NShTot= 64 NBatch= 21 AvBLen= 3.0 - IPart= 5 NShTot= 66 NBatch= 21 AvBLen= 3.1 - IPart= 15 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 4 NShTot= 75 NBatch= 26 AvBLen= 2.9 - IPart= 16 NShTot= 54 NBatch= 20 AvBLen= 2.7 - IPart= 19 NShTot= 49 NBatch= 16 AvBLen= 3.1 - IPart= 7 NShTot= 64 NBatch= 21 AvBLen= 3.0 - IPart= 1 NShTot= 92 NBatch= 43 AvBLen= 2.1 - IPart= 17 NShTot= 54 NBatch= 20 AvBLen= 2.7 - IPart= 12 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 3 NShTot= 80 NBatch= 31 AvBLen= 2.6 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 145 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 4. - PRISM was handed 33520379 working-precision words and 1275 shell-pairs - PRISM was handed 33520379 working-precision words and 1275 shell-pairs - PRISM was handed 33520379 working-precision words and 1275 shell-pairs - PRISM was handed 33520379 working-precision words and 1275 shell-pairs - PRISM was handed 33520379 working-precision words and 1275 shell-pairs - PRISM was handed 33520379 working-precision words and 1275 shell-pairs - PRISM was handed 33520379 working-precision words and 1275 shell-pairs - PRISM was handed 33520379 working-precision words and 1275 shell-pairs - PRISM was handed 33520379 working-precision words and 1275 shell-pairs - PRISM was handed 33520379 working-precision words and 1275 shell-pairs - PRISM was handed 33520379 working-precision words and 1275 shell-pairs - PRISM was handed 33520379 working-precision words and 1275 shell-pairs - PRISM was handed 33520379 working-precision words and 1275 shell-pairs - PRISM was handed 33520379 working-precision words and 1275 shell-pairs - PRISM was handed 33520379 working-precision words and 1275 shell-pairs - PRISM was handed 33520379 working-precision words and 1275 shell-pairs - PRISM was handed 33520379 working-precision words and 1275 shell-pairs - PRISM was handed 33520379 working-precision words and 1275 shell-pairs - PRISM was handed 33520379 working-precision words and 1275 shell-pairs - PRISM was handed 33520379 working-precision words and 1275 shell-pairs - IPart= 2 NShTot= 581 NBatch= 83 AvBLen= 7.0 - IPart= 18 NShTot= 343 NBatch= 49 AvBLen= 7.0 - IPart= 13 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 0 NShTot= 672 NBatch= 96 AvBLen= 7.0 - IPart= 11 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 14 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 19 NShTot= 343 NBatch= 49 AvBLen= 7.0 - IPart= 9 NShTot= 406 NBatch= 58 AvBLen= 7.0 - IPart= 3 NShTot= 560 NBatch= 80 AvBLen= 7.0 - IPart= 17 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 16 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 4 NShTot= 525 NBatch= 75 AvBLen= 7.0 - IPart= 6 NShTot= 455 NBatch= 65 AvBLen= 7.0 - IPart= 10 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 1 NShTot= 651 NBatch= 93 AvBLen= 7.0 - IPart= 5 NShTot= 483 NBatch= 69 AvBLen= 7.0 - IPart= 15 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 12 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 8 NShTot= 413 NBatch= 59 AvBLen= 7.0 - IPart= 7 NShTot= 448 NBatch= 64 AvBLen= 7.0 - PrSmSu: NxtVal= 81. - Force l701 out - I= 0 X= 9.855174870347D-02 Y= -2.786226260088D-04 Z= 5.298926742052D-02 - I= 1 X= 2.575026953527D+00 Y= 2.014020311883D-03 Z= 9.332693266699D-03 - I= 2 X= -3.027494083806D+00 Y= -8.852544632554D-04 Z= -3.323633868372D-01 - I= 3 X= 1.154113956353D+00 Y= -1.845780883473D+00 Z= -1.044276417382D+00 - I= 4 X= 1.055700957258D+00 Y= -2.497068128481D-02 Z= 2.089743630044D+00 - I= 5 X= 1.154932921065D+00 Y= 1.870455667620D+00 Z= -1.003856761471D+00 - I= 6 X= -1.454884400138D+00 Y= -1.910751291306D+00 Z= 1.406972975102D-01 - I= 7 X= -1.457396304258D+00 Y= 1.909918422595D+00 Z= 1.407229448697D-01 - Leave Link 701 at Wed May 22 09:25:09 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 22 09:25:09 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670950113 working-precision words and 1275 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 813450 NTPThr= 100 NPartT= 20 Incr= 406 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - IPart= 2 NShTot= 26828 NShNF= 26828 NShFF= 0 MinMC= 7 - NShCPU= 26828 NBCPU= 850 AvBCPU= 31.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 49517 NShNF= 49517 NShFF= 0 MinMC= 7 - NShCPU= 49517 NBCPU= 1112 AvBCPU= 44.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 50542 NShNF= 50542 NShFF= 0 MinMC= 7 - NShCPU= 50542 NBCPU= 1144 AvBCPU= 44.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 54893 NShNF= 54893 NShFF= 0 MinMC= 7 - NShCPU= 54893 NBCPU= 1168 AvBCPU= 47.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 55238 NShNF= 55238 NShFF= 0 MinMC= 7 - NShCPU= 55238 NBCPU= 1264 AvBCPU= 43.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 53277 NShNF= 53277 NShFF= 0 MinMC= 7 - NShCPU= 53277 NBCPU= 1348 AvBCPU= 39.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 51871 NShNF= 51871 NShFF= 0 MinMC= 7 - NShCPU= 51871 NBCPU= 1297 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 52813 NShNF= 52813 NShFF= 0 MinMC= 7 - NShCPU= 52813 NBCPU= 1352 AvBCPU= 39.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 38765 NShNF= 38765 NShFF= 0 MinMC= 7 - NShCPU= 38765 NBCPU= 1029 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 55649 NShNF= 55649 NShFF= 0 MinMC= 7 - NShCPU= 55649 NBCPU= 1295 AvBCPU= 43.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 41229 NShNF= 41229 NShFF= 0 MinMC= 7 - NShCPU= 41229 NBCPU= 1006 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 52475 NShNF= 52475 NShFF= 0 MinMC= 7 - NShCPU= 52475 NBCPU= 1309 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 25358 NShNF= 25358 NShFF= 0 MinMC= 7 - NShCPU= 25358 NBCPU= 647 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 27093 NShNF= 27093 NShFF= 0 MinMC= 7 - NShCPU= 27093 NBCPU= 665 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 22243 NShNF= 22243 NShFF= 0 MinMC= 7 - NShCPU= 22243 NBCPU= 564 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 19883 NShNF= 19883 NShFF= 0 MinMC= 7 - NShCPU= 19883 NBCPU= 444 AvBCPU= 44.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 36248 NShNF= 36248 NShFF= 0 MinMC= 7 - NShCPU= 36248 NBCPU= 973 AvBCPU= 37.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 40613 NShNF= 40613 NShFF= 0 MinMC= 7 - NShCPU= 40613 NBCPU= 1202 AvBCPU= 33.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 23595 NShNF= 23595 NShFF= 0 MinMC= 7 - NShCPU= 23595 NBCPU= 634 AvBCPU= 37.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 28024 NShNF= 28024 NShFF= 0 MinMC= 7 - NShCPU= 28024 NBCPU= 683 AvBCPU= 41.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 879803 LenVP= 33520149 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.96 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 10585 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 10 7308 of 7712 points in 8 batches and 43 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 7 8300 of 9474 points in 9 batches and 75 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 0 5550 of 5744 points in 4 batches and 14 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 14 6014 of 6532 points in 7 batches and 54 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 17 5792 of 6090 points in 5 batches and 38 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 6 7677 of 8140 points in 7 batches and 52 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 18 6532 of 7122 points in 8 batches and 55 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 1 5339 of 5724 points in 6 batches and 37 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 13 7725 of 8288 points in 8 batches and 52 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 12 8888 of 9868 points in 10 batches and 60 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 11 7430 of 7684 points in 7 batches and 32 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 4 8528 of 9306 points in 8 batches and 45 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 16 5763 of 5900 points in 5 batches and 19 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 2 7566 of 8372 points in 8 batches and 56 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 3 6001 of 6532 points in 7 batches and 49 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 8 7746 of 8498 points in 7 batches and 43 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 15 7598 of 8190 points in 7 batches and 62 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 19 7516 of 8064 points in 5 batches and 36 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 9 8393 of 9110 points in 7 batches and 37 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 5 8545 of 8752 points in 7 batches and 32 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - Force at end of L703 - I= 0 X= 9.855174870347D-02 Y= -2.786226260088D-04 Z= 5.298926742052D-02 - I= 1 X= 3.537419743793D-06 Y= 3.233675100143D-05 Z= -1.588979048312D-04 - I= 2 X= 6.009685643038D-05 Y= 3.356930056349D-05 Z= 2.093008578202D-05 - I= 3 X= 4.648542385466D-06 Y= -7.152676470179D-05 Z= 5.758366836695D-06 - I= 4 X= 8.129773783372D-05 Y= -2.679170058896D-05 Z= 1.499187275331D-04 - I= 5 X= -1.732019061107D-05 Y= 5.481419083653D-05 Z= 5.383587106556D-06 - I= 6 X= -6.523564336303D-05 Y= -6.946347508041D-05 Z= -4.151912037953D-06 - I= 7 X= -6.702472240550D-05 Y= 4.706169797508D-05 Z= -1.894095039393D-05 - Leave Link 703 at Wed May 22 09:25:11 2019, MaxMem= 671088640 cpu: 33.5 elap: 1.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 234 IFX = 255 IFXYZ = 276 - IFFX = 297 IFFFX = 297 IFLen = 21 - IFFLen= 0 IFFFLn= 0 IEDerv= 297 - LEDerv= 1061 IFroze= 1630 ICStrt= 35776 - Dipole = 9.85517487D-02-2.78622626D-04 5.29892674D-02 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000003537 0.000032337 -0.000158898 - 2 6 0.000060097 0.000033569 0.000020930 - 3 1 0.000004649 -0.000071527 0.000005758 - 4 1 0.000081298 -0.000026792 0.000149919 - 5 1 -0.000017320 0.000054814 0.000005384 - 6 1 -0.000065236 -0.000069463 -0.000004152 - 7 1 -0.000067025 0.000047062 -0.000018941 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000158898 RMS 0.000063977 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1060 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000015365 0.000094767 0.000130728 - 2 6 0.000058733 0.000019619 -0.000036636 - 3 1 0.000003545 -0.000067668 0.000024070 - 4 1 0.000069947 -0.000089292 -0.000130143 - 5 1 -0.000017149 0.000048351 -0.000026489 - 6 1 -0.000065413 -0.000059011 0.000036565 - 7 1 -0.000065027 0.000053232 0.000001904 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000130728 RMS 0.000063977 - Final forces over variables, Energy=-7.91353257D+01: - 3.18633308D-05 6.24431438D-05 2.19400068D-05-2.83594199D-05 - 2.31006180D-06-2.98411019D-05-6.65741464D-05 4.77176377D-05 - 1.22420059D-05-3.16360682D-05 6.12330760D-05-2.21576153D-05 - -4.83378107D-05 7.77248710D-05-2.81814554D-05-6.39536055D-05 - -5.88787311D-05-1.07637857D-05-5.68891131D-06-2.34901428D-05 - -1.84152684D-05 - Leave Link 716 at Wed May 22 09:25:11 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000169464 RMS 0.000054625 - Search for a local minimum. - Step number 8 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .54625D-04 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 4 5 2 6 7 - 8 - DE= -7.64D-06 DEPred=-6.18D-06 R= 1.24D+00 - TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 7.1352D-01 5.0240D-01 - Trust test= 1.24D+00 RLast= 1.67D-01 DXMaxT set to 5.02D-01 - ITU= 1 1 0 0 0 -1 1 0 - Eigenvalues --- 0.00036 0.00724 0.05463 0.06316 0.10442 - Eigenvalues --- 0.11170 0.11978 0.13794 0.16247 0.28712 - Eigenvalues --- 0.29196 0.31106 0.32441 0.32844 0.40412 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 - RFO step: Lambda=-6.18211010D-07. - NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -7.64D-06 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.6821132557D-02 NUsed= 3 OKEnD=F EnDIS=F - InvSVX: RCond= 5.91D-04 Info= 0 Equed=N FErr= 2.20D-15 BErr= 2.55D-17 - DidBck=F Rises=F RFO-DIIS coefs: 1.13030 -0.18255 0.05225 - Iteration 1 RMS(Cart)= 0.00535243 RMS(Int)= 0.00002022 - Iteration 2 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000774 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000774 - ITry= 1 IFail=0 DXMaxC= 1.32D-02 DCOld= 1.00D+10 DXMaxT= 5.02D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.80503 -0.00007 0.00021 -0.00032 -0.00011 2.80492 - R2 2.06047 -0.00006 0.00023 -0.00050 -0.00028 2.06020 - R3 2.07469 -0.00017 0.00029 -0.00070 -0.00041 2.07428 - R4 2.06009 -0.00004 0.00045 -0.00036 0.00010 2.06018 - R5 2.03913 -0.00009 0.00029 -0.00047 -0.00017 2.03895 - R6 2.03900 -0.00007 0.00030 -0.00036 -0.00006 2.03894 - A1 1.94809 0.00002 -0.00006 0.00029 0.00023 1.94832 - A2 1.95197 -0.00003 0.00008 -0.00033 -0.00025 1.95172 - A3 1.94824 0.00004 -0.00008 0.00021 0.00013 1.94837 - A4 1.85999 0.00002 0.00033 0.00029 0.00062 1.86061 - A5 1.88969 -0.00005 0.00025 -0.00060 -0.00035 1.88933 - A6 1.86113 -0.00000 -0.00051 0.00011 -0.00040 1.86073 - A7 2.10781 -0.00001 0.00012 -0.00010 0.00004 2.10784 - A8 2.10867 -0.00003 -0.00039 -0.00023 -0.00060 2.10807 - A9 2.05325 0.00004 -0.00022 0.00030 0.00011 2.05335 - D1 0.61282 0.00002 -0.01079 0.00031 -0.01047 0.60234 - D2 -2.70850 -0.00000 -0.01359 0.00019 -0.01341 -2.72191 - D3 -1.46925 -0.00000 -0.01122 -0.00004 -0.01126 -1.48051 - D4 1.49261 -0.00002 -0.01403 -0.00016 -0.01419 1.47842 - D5 2.73031 0.00000 -0.01057 -0.00010 -0.01067 2.71964 - D6 -0.59101 -0.00002 -0.01338 -0.00023 -0.01361 -0.60462 - Item Value Threshold Converged? - Maximum Force 0.000169 0.000450 YES - RMS Force 0.000055 0.000300 YES - Maximum Displacement 0.013213 0.001800 NO - RMS Displacement 0.005353 0.001200 NO - Predicted change in Energy=-3.089855D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 22 09:25:11 2019, MaxMem= 671088640 cpu: 2.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.617837 0.021727 0.026224 - 2 6 0 0.860613 -0.045143 -0.087176 - 3 1 0 -1.054155 0.634076 -0.763213 - 4 1 0 -0.934384 0.465798 0.978833 - 5 1 0 -1.069803 -0.969245 -0.021145 - 6 1 0 1.425962 0.802746 -0.441626 - 7 1 0 1.410049 -0.871858 0.335687 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.484300 0.000000 - 3 H 1.090209 2.141191 0.000000 - 4 H 1.097663 2.149291 1.754248 0.000000 - 5 H 1.090203 2.141221 1.766790 1.754321 0.000000 - 6 H 2.237407 1.078968 2.506561 2.775333 3.089595 - 7 H 2.237540 1.078958 3.089939 2.774767 2.507285 - 6 7 - 6 H 0.000000 - 7 H 1.846285 0.000000 - Stoichiometry C2H5(2) - Framework group C1[X(C2H5)] - Deg. of freedom 15 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 1.14D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.692255 0.000017 -0.000623 - 2 6 0 -0.791863 0.000011 -0.023860 - 3 1 0 1.101843 -0.883915 -0.489967 - 4 1 0 1.084338 0.001008 1.024626 - 5 1 0 1.101912 0.882874 -0.491832 - 6 1 0 -1.345116 -0.923207 0.051973 - 7 1 0 -1.345333 0.923077 0.052094 - --------------------------------------------------------------------- - Rotational constants (GHZ): 104.2990965 22.8696248 21.2039427 - Leave Link 202 at Wed May 22 09:25:11 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 92 were deleted. - There are 145 symmetry adapted cartesian basis functions of A symmetry. - There are 130 symmetry adapted basis functions of A symmetry. - 130 basis functions, 189 primitive gaussians, 145 cartesian basis functions - 9 alpha electrons 8 beta electrons - nuclear repulsion energy 37.0537946752 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Wed May 22 09:25:11 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 130 RedAO= T EigKep= 1.15D-03 NBF= 130 - NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 145 145 145 145 145 MxSgAt= 7 MxSgA2= 7. - Leave Link 302 at Wed May 22 09:25:12 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 22 09:25:12 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-20428.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999992 0.004013 0.000067 0.000070 Ang= 0.46 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 - Leave Link 401 at Wed May 22 09:25:12 2019, MaxMem= 671088640 cpu: 2.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=91947745. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 598528511 LenY= 598507045 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -79.1353107725397 - DIIS: error= 4.11D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.1353107725397 IErMin= 1 ErrMin= 4.11D-04 - ErrMax= 4.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 4.40D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.11D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.969 Goal= None Shift= 0.000 - Gap= 1.112 Goal= None Shift= 0.000 - RMSDP=1.99D-05 MaxDP=6.71D-04 OVMax= 2.17D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -79.1353243265328 Delta-E= -0.000013553993 Rises=F Damp=F - DIIS: error= 1.15D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -79.1353243265328 IErMin= 2 ErrMin= 1.15D-04 - ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 4.40D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 - Coeff-Com: -0.117D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.117D+00 0.112D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=8.37D-06 MaxDP=3.05D-04 DE=-1.36D-05 OVMax= 1.11D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -79.1353257841914 Delta-E= -0.000001457659 Rises=F Damp=F - DIIS: error= 5.20D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -79.1353257841914 IErMin= 3 ErrMin= 5.20D-05 - ErrMax= 5.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 1.44D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.278D-01-0.479D+00 0.145D+01 - Coeff: 0.278D-01-0.479D+00 0.145D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=4.31D-06 MaxDP=1.38D-04 DE=-1.46D-06 OVMax= 6.19D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -79.1353260175093 Delta-E= -0.000000233318 Rises=F Damp=F - DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -79.1353260175093 IErMin= 4 ErrMin= 1.21D-05 - ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 1.65D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.149D-01-0.204D+00 0.410D+00 0.780D+00 - Coeff: 0.149D-01-0.204D+00 0.410D+00 0.780D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=7.65D-07 MaxDP=2.73D-05 DE=-2.33D-07 OVMax= 1.08D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -79.1353260305982 Delta-E= -0.000000013089 Rises=F Damp=F - DIIS: error= 4.67D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -79.1353260305982 IErMin= 5 ErrMin= 4.67D-06 - ErrMax= 4.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-09 BMatP= 2.36D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.343D-02 0.717D-01-0.267D+00 0.170D+00 0.103D+01 - Coeff: -0.343D-02 0.717D-01-0.267D+00 0.170D+00 0.103D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=3.96D-07 MaxDP=1.64D-05 DE=-1.31D-08 OVMax= 6.01D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -79.1353260329125 Delta-E= -0.000000002314 Rises=F Damp=F - DIIS: error= 4.77D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -79.1353260329125 IErMin= 6 ErrMin= 4.77D-07 - ErrMax= 4.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-11 BMatP= 3.53D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.107D-02 0.190D-01-0.592D-01 0.676D-02 0.183D+00 0.852D+00 - Coeff: -0.107D-02 0.190D-01-0.592D-01 0.676D-02 0.183D+00 0.852D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=4.92D-08 MaxDP=1.39D-06 DE=-2.31D-09 OVMax= 3.41D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -79.1353260329389 Delta-E= -0.000000000026 Rises=F Damp=F - DIIS: error= 1.67D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -79.1353260329389 IErMin= 7 ErrMin= 1.67D-07 - ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-12 BMatP= 6.20D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.157D-03-0.355D-02 0.149D-01-0.129D-01-0.616D-01 0.989D-01 - Coeff-Com: 0.964D+00 - Coeff: 0.157D-03-0.355D-02 0.149D-01-0.129D-01-0.616D-01 0.989D-01 - Coeff: 0.964D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=2.39D-08 MaxDP=7.64D-07 DE=-2.63D-11 OVMax= 1.56D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -79.1353260329408 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 3.71D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -79.1353260329408 IErMin= 8 ErrMin= 3.71D-08 - ErrMax= 3.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-13 BMatP= 4.42D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.927D-04-0.189D-02 0.710D-02-0.435D-02-0.269D-01-0.441D-02 - Coeff-Com: 0.308D+00 0.722D+00 - Coeff: 0.927D-04-0.189D-02 0.710D-02-0.435D-02-0.269D-01-0.441D-02 - Coeff: 0.308D+00 0.722D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=4.34D-09 MaxDP=1.25D-07 DE=-1.93D-12 OVMax= 2.86D-07 - - SCF Done: E(UM062X) = -79.1353260329 A.U. after 8 cycles - NFock= 8 Conv=0.43D-08 -V/T= 2.0063 - = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 - = 0.000000000000E+00 - KE= 7.863883431139D+01 PE=-2.568520358720D+02 EE= 6.202408085250D+01 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7552, after 0.7500 - Leave Link 502 at Wed May 22 09:25:19 2019, MaxMem= 671088640 cpu: 132.1 elap: 7.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.34D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 12. - PRISM was handed 670941656 working-precision words and 1275 shell-pairs - IPart= 0 NShTot= 1275 NBatch= 45 AvBLen= 28.3 - PrSmSu: NxtVal= 13. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 145 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - PRISM was handed 33518068 working-precision words and 1275 shell-pairs - IPart= 15 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 0 NShTot= 94 NBatch= 45 AvBLen= 2.1 - IPart= 3 NShTot= 80 NBatch= 31 AvBLen= 2.6 - IPart= 6 NShTot= 64 NBatch= 21 AvBLen= 3.0 - IPart= 17 NShTot= 54 NBatch= 20 AvBLen= 2.7 - IPart= 1 NShTot= 92 NBatch= 43 AvBLen= 2.1 - IPart= 9 NShTot= 60 NBatch= 21 AvBLen= 2.9 - IPart= 4 NShTot= 75 NBatch= 26 AvBLen= 2.9 - IPart= 16 NShTot= 54 NBatch= 20 AvBLen= 2.7 - IPart= 7 NShTot= 64 NBatch= 21 AvBLen= 3.0 - IPart= 8 NShTot= 60 NBatch= 21 AvBLen= 2.9 - IPart= 5 NShTot= 66 NBatch= 21 AvBLen= 3.1 - IPart= 19 NShTot= 49 NBatch= 16 AvBLen= 3.1 - IPart= 2 NShTot= 83 NBatch= 34 AvBLen= 2.4 - IPart= 14 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 18 NShTot= 49 NBatch= 16 AvBLen= 3.1 - IPart= 10 NShTot= 56 NBatch= 20 AvBLen= 2.8 - IPart= 11 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 13 NShTot= 55 NBatch= 20 AvBLen= 2.8 - IPart= 12 NShTot= 55 NBatch= 20 AvBLen= 2.8 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 145 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 4. - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - PRISM was handed 33520387 working-precision words and 1275 shell-pairs - IPart= 17 NShTot= 371 NBatch= 53 AvBLen= 7.0 - IPart= 6 NShTot= 455 NBatch= 65 AvBLen= 7.0 - IPart= 15 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 3 NShTot= 567 NBatch= 81 AvBLen= 7.0 - IPart= 1 NShTot= 651 NBatch= 93 AvBLen= 7.0 - IPart= 0 NShTot= 672 NBatch= 96 AvBLen= 7.0 - IPart= 16 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 2 NShTot= 581 NBatch= 83 AvBLen= 7.0 - IPart= 10 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 8 NShTot= 413 NBatch= 59 AvBLen= 7.0 - IPart= 9 NShTot= 406 NBatch= 58 AvBLen= 7.0 - IPart= 5 NShTot= 483 NBatch= 69 AvBLen= 7.0 - IPart= 11 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 12 NShTot= 385 NBatch= 55 AvBLen= 7.0 - IPart= 13 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 18 NShTot= 343 NBatch= 49 AvBLen= 7.0 - IPart= 19 NShTot= 343 NBatch= 49 AvBLen= 7.0 - IPart= 14 NShTot= 378 NBatch= 54 AvBLen= 7.0 - IPart= 7 NShTot= 448 NBatch= 64 AvBLen= 7.0 - IPart= 4 NShTot= 525 NBatch= 75 AvBLen= 7.0 - PrSmSu: NxtVal= 81. - Force l701 out - I= 0 X= 9.864648909272D-02 Y= 3.020650718444D-07 Z= 5.376736805285D-02 - I= 1 X= 2.574652585712D+00 Y= 3.017796562966D-04 Z= 1.014489478042D-02 - I= 2 X= -3.028730787653D+00 Y= 7.723340722000D-04 Z= -3.396403041512D-01 - I= 3 X= 1.155487294357D+00 Y= -1.858772597571D+00 Z= -1.021898933328D+00 - I= 4 X= 1.054226431672D+00 Y= 1.827779071702D-03 Z= 2.090459555418D+00 - I= 5 X= 1.155429491871D+00 Y= 1.856370240716D+00 Z= -1.026003560824D+00 - I= 6 X= -1.455227171727D+00 Y= -1.910793864432D+00 Z= 1.433146274287D-01 - I= 7 X= -1.455837844232D+00 Y= 1.910294328487D+00 Z= 1.436237206760D-01 - Leave Link 701 at Wed May 22 09:25:20 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 22 09:25:20 2019, MaxMem= 671088640 cpu: 2.6 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670950113 working-precision words and 1275 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 813450 NTPThr= 100 NPartT= 20 Incr= 406 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 406 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33520148 working-precision words and 1275 shell-pairs - IPart= 8 NShTot= 36557 NShNF= 36557 NShFF= 0 MinMC= 7 - NShCPU= 36557 NBCPU= 794 AvBCPU= 46.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 72095 NShNF= 72095 NShFF= 0 MinMC= 7 - NShCPU= 72095 NBCPU= 1688 AvBCPU= 42.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 35928 NShNF= 35928 NShFF= 0 MinMC= 7 - NShCPU= 35928 NBCPU= 751 AvBCPU= 47.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 72363 NShNF= 72363 NShFF= 0 MinMC= 7 - NShCPU= 72363 NBCPU= 1734 AvBCPU= 41.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 71998 NShNF= 71998 NShFF= 0 MinMC= 7 - NShCPU= 71998 NBCPU= 1886 AvBCPU= 38.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 25867 NShNF= 25867 NShFF= 0 MinMC= 7 - NShCPU= 25867 NBCPU= 643 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 25234 NShNF= 25234 NShFF= 0 MinMC= 7 - NShCPU= 25234 NBCPU= 620 AvBCPU= 40.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 26449 NShNF= 26449 NShFF= 0 MinMC= 7 - NShCPU= 26449 NBCPU= 752 AvBCPU= 35.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 33802 NShNF= 33802 NShFF= 0 MinMC= 7 - NShCPU= 33802 NBCPU= 866 AvBCPU= 39.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 35642 NShNF= 35642 NShFF= 0 MinMC= 7 - NShCPU= 35642 NBCPU= 930 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 44039 NShNF= 44039 NShFF= 0 MinMC= 7 - NShCPU= 44039 NBCPU= 1028 AvBCPU= 42.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 29364 NShNF= 29364 NShFF= 0 MinMC= 7 - NShCPU= 29364 NBCPU= 917 AvBCPU= 32.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 71771 NShNF= 71771 NShFF= 0 MinMC= 7 - NShCPU= 71771 NBCPU= 1717 AvBCPU= 41.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 34978 NShNF= 34978 NShFF= 0 MinMC= 7 - NShCPU= 34978 NBCPU= 865 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 30546 NShNF= 30546 NShFF= 0 MinMC= 7 - NShCPU= 30546 NBCPU= 635 AvBCPU= 48.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 28220 NShNF= 28220 NShFF= 0 MinMC= 7 - NShCPU= 28220 NBCPU= 716 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 37726 NShNF= 37726 NShFF= 0 MinMC= 7 - NShCPU= 37726 NBCPU= 911 AvBCPU= 41.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 28748 NShNF= 28748 NShFF= 0 MinMC= 7 - NShCPU= 28748 NBCPU= 823 AvBCPU= 34.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 31856 NShNF= 31856 NShFF= 0 MinMC= 7 - NShCPU= 31856 NBCPU= 878 AvBCPU= 36.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 32973 NShNF= 32973 NShFF= 0 MinMC= 7 - NShCPU= 32973 NBCPU= 807 AvBCPU= 40.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 879803 LenVP= 33520149 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.96 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 10585 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 7 11168 of 12172 points in 10 batches and 66 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 14 5952 of 6406 points in 5 batches and 47 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 12 5866 of 6532 points in 7 batches and 41 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 4 5949 of 6532 points in 7 batches and 48 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 2 9765 of 10212 points in 9 batches and 59 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 3 9655 of 10128 points in 9 batches and 58 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 10 5170 of 5380 points in 4 batches and 23 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 15 6520 of 7066 points in 6 batches and 34 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 0 5647 of 5976 points in 5 batches and 39 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 9 5650 of 5984 points in 5 batches and 38 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 16 5967 of 6258 points in 5 batches and 24 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 1 5957 of 6300 points in 6 batches and 40 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 6 13390 of 14814 points in 13 batches and 82 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 18 6632 of 7156 points in 6 batches and 40 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 5 7891 of 8794 points in 8 batches and 41 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 8 6518 of 7136 points in 8 batches and 58 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 11 6126 of 6532 points in 7 batches and 48 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 17 6641 of 7094 points in 7 batches and 35 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 13 6259 of 6490 points in 6 batches and 25 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - IPart= 19 7487 of 8140 points in 7 batches and 44 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 - Force at end of L703 - I= 0 X= 9.864648909272D-02 Y= 3.020650718444D-07 Z= 5.376736805285D-02 - I= 1 X= 9.606667271012D-06 Y= 1.142508008504D-05 Z= -5.146198120558D-05 - I= 2 X= 2.689844305115D-05 Y= 2.442834647139D-05 Z= 9.162314265954D-06 - I= 3 X= 4.848927692924D-06 Y= -2.424230224762D-05 Z= 9.771807402137D-06 - I= 4 X= 1.157140686470D-05 Y= -9.550097388264D-06 Z= 3.133936901856D-05 - I= 5 X= -4.265770221501D-06 Y= 1.118896782315D-05 Z= 2.737705183664D-06 - I= 6 X= -1.879570540031D-05 Y= -3.226242309640D-05 Z= -1.376164956102D-06 - I= 7 X= -2.986396926641D-05 Y= 1.901242834967D-05 Z= -1.730497033725D-07 - Leave Link 703 at Wed May 22 09:25:22 2019, MaxMem= 671088640 cpu: 36.7 elap: 1.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 234 IFX = 255 IFXYZ = 276 - IFFX = 297 IFFFX = 297 IFLen = 21 - IFFLen= 0 IFFFLn= 0 IEDerv= 297 - LEDerv= 1061 IFroze= 1630 ICStrt= 35776 - Dipole = 9.86464891D-02 3.02065072D-07 5.37673681D-02 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000009607 0.000011425 -0.000051462 - 2 6 0.000026898 0.000024428 0.000009162 - 3 1 0.000004849 -0.000024242 0.000009772 - 4 1 0.000011571 -0.000009550 0.000031339 - 5 1 -0.000004266 0.000011189 0.000002738 - 6 1 -0.000018796 -0.000032262 -0.000001376 - 7 1 -0.000029864 0.000019012 -0.000000173 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000051462 RMS 0.000020690 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1060 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000013420 0.000031571 0.000041163 - 2 6 0.000026374 0.000017280 -0.000020249 - 3 1 0.000003914 -0.000026273 0.000001060 - 4 1 0.000009180 -0.000022248 -0.000025060 - 5 1 -0.000004355 0.000009165 -0.000006922 - 6 1 -0.000018927 -0.000027963 0.000015996 - 7 1 -0.000029605 0.000018467 -0.000005988 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000041163 RMS 0.000020690 - Final forces over variables, Energy=-7.91353260D+01: - -7.22007702D-05-5.66831678D-05-1.69464370D-04-3.57535239D-05 - -9.25974549D-05-7.33328907D-05 2.15853415D-05-3.40248618D-05 - 3.81288869D-05 2.47762351D-05-4.98238218D-05-3.19850065D-06 - -6.37735764D-06-3.43453847D-05 3.67886183D-05 2.20014948D-05 - -2.76795917D-07-1.16029123D-06-2.34385819D-05 2.58416858D-08 - -2.22524490D-05 - Leave Link 716 at Wed May 22 09:25:22 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000037137 RMS 0.000016416 - Search for a local minimum. - Step number 9 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .16416D-04 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 4 5 2 6 7 - 8 9 - DE= -3.49D-07 DEPred=-3.09D-07 R= 1.13D+00 - Trust test= 1.13D+00 RLast= 3.03D-02 DXMaxT set to 5.02D-01 - ITU= 0 1 1 0 0 0 -1 1 0 - Eigenvalues --- 0.00043 0.00701 0.05454 0.06362 0.10335 - Eigenvalues --- 0.11253 0.11967 0.13877 0.16174 0.28696 - Eigenvalues --- 0.28965 0.31007 0.32494 0.33207 0.37264 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 - RFO step: Lambda=-2.95337319D-08. - NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -3.49D-07 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.4901958818D-03 NUsed= 4 OKEnD=F EnDIS=F - InvSVX: RCond= 2.31D-07 Info= 0 Equed=N FErr= 3.72D-13 BErr= 1.27D-16 - DidBck=F Rises=F RFO-DIIS coefs: 1.19870 -0.25522 0.05951 -0.00299 - Iteration 1 RMS(Cart)= 0.00070545 RMS(Int)= 0.00000062 - Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000053 - ITry= 1 IFail=0 DXMaxC= 1.77D-03 DCOld= 1.00D+10 DXMaxT= 5.02D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.80492 -0.00002 -0.00004 -0.00000 -0.00005 2.80487 - R2 2.06020 -0.00002 -0.00004 0.00002 -0.00002 2.06018 - R3 2.07428 -0.00003 -0.00014 0.00003 -0.00011 2.07418 - R4 2.06018 -0.00001 -0.00005 0.00001 -0.00003 2.06015 - R5 2.03895 -0.00004 -0.00006 -0.00004 -0.00010 2.03886 - R6 2.03894 -0.00003 -0.00005 -0.00004 -0.00008 2.03885 - A1 1.94832 0.00000 0.00007 -0.00006 0.00001 1.94833 - A2 1.95172 0.00000 -0.00008 0.00013 0.00005 1.95177 - A3 1.94837 0.00000 0.00004 -0.00005 -0.00001 1.94836 - A4 1.86061 0.00001 0.00004 0.00005 0.00009 1.86071 - A5 1.88933 -0.00001 -0.00016 -0.00004 -0.00020 1.88914 - A6 1.86073 -0.00000 0.00008 -0.00003 0.00005 1.86078 - A7 2.10784 0.00001 -0.00007 0.00009 0.00002 2.10786 - A8 2.10807 -0.00002 -0.00005 -0.00010 -0.00015 2.10792 - A9 2.05335 0.00001 0.00006 0.00001 0.00007 2.05342 - D1 0.60234 0.00001 0.00189 0.00008 0.00197 0.60431 - D2 -2.72191 0.00001 0.00146 0.00008 0.00155 -2.72037 - D3 -1.48051 -0.00000 0.00184 -0.00003 0.00181 -1.47871 - D4 1.47842 -0.00001 0.00141 -0.00003 0.00139 1.47981 - D5 2.71964 -0.00000 0.00176 -0.00005 0.00171 2.72135 - D6 -0.60462 -0.00001 0.00134 -0.00004 0.00129 -0.60332 - Item Value Threshold Converged? - Maximum Force 0.000037 0.000450 YES - RMS Force 0.000016 0.000300 YES - Maximum Displacement 0.001774 0.001800 YES - RMS Displacement 0.000705 0.001200 YES - Predicted change in Energy=-1.379861D-08 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4843 -DE/DX = 0.0 ! - ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! - ! R3 R(1,4) 1.0977 -DE/DX = 0.0 ! - ! R4 R(1,5) 1.0902 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.079 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.079 -DE/DX = 0.0 ! - ! A1 A(2,1,3) 111.6305 -DE/DX = 0.0 ! - ! A2 A(2,1,4) 111.8252 -DE/DX = 0.0 ! - ! A3 A(2,1,5) 111.6333 -DE/DX = 0.0 ! - ! A4 A(3,1,4) 106.6053 -DE/DX = 0.0 ! - ! A5 A(3,1,5) 108.2507 -DE/DX = 0.0 ! - ! A6 A(4,1,5) 106.612 -DE/DX = 0.0 ! - ! A7 A(1,2,6) 120.7706 -DE/DX = 0.0 ! - ! A8 A(1,2,7) 120.7837 -DE/DX = 0.0 ! - ! A9 A(6,2,7) 117.6484 -DE/DX = 0.0 ! - ! D1 D(3,1,2,6) 34.5117 -DE/DX = 0.0 ! - ! D2 D(3,1,2,7) -155.9541 -DE/DX = 0.0 ! - ! D3 D(4,1,2,6) -84.827 -DE/DX = 0.0 ! - ! D4 D(4,1,2,7) 84.7072 -DE/DX = 0.0 ! - ! D5 D(5,1,2,6) 155.8238 -DE/DX = 0.0 ! - ! D6 D(5,1,2,7) -34.642 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Lowest energy point so far. Saving SCF results. - Largest change from initial coordinates is atom 5 0.092 Angstoms. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 22 09:25:22 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.617837 0.021727 0.026224 - 2 6 0 0.860613 -0.045143 -0.087176 - 3 1 0 -1.054155 0.634076 -0.763213 - 4 1 0 -0.934384 0.465798 0.978833 - 5 1 0 -1.069803 -0.969245 -0.021145 - 6 1 0 1.425962 0.802746 -0.441626 - 7 1 0 1.410049 -0.871858 0.335687 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.484300 0.000000 - 3 H 1.090209 2.141191 0.000000 - 4 H 1.097663 2.149291 1.754248 0.000000 - 5 H 1.090203 2.141221 1.766790 1.754321 0.000000 - 6 H 2.237407 1.078968 2.506561 2.775333 3.089595 - 7 H 2.237540 1.078958 3.089939 2.774767 2.507285 - 6 7 - 6 H 0.000000 - 7 H 1.846285 0.000000 - Stoichiometry C2H5(2) - Framework group C1[X(C2H5)] - Deg. of freedom 15 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 5.43D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.692255 0.000017 -0.000623 - 2 6 0 -0.791863 0.000011 -0.023860 - 3 1 0 1.101843 -0.883915 -0.489967 - 4 1 0 1.084338 0.001008 1.024626 - 5 1 0 1.101912 0.882874 -0.491832 - 6 1 0 -1.345116 -0.923207 0.051973 - 7 1 0 -1.345333 0.923077 0.052094 - --------------------------------------------------------------------- - Rotational constants (GHZ): 104.2990965 22.8696248 21.2039427 - Leave Link 202 at Wed May 22 09:25:22 2019, MaxMem= 671088640 cpu: 2.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.53832 -10.53004 -0.85526 -0.69453 -0.52421 - Alpha occ. eigenvalues -- -0.48228 -0.45674 -0.42017 -0.25637 - Alpha virt. eigenvalues -- 0.08409 0.11674 0.12820 0.15123 0.17522 - Alpha virt. eigenvalues -- 0.24591 0.29745 0.29992 0.32634 0.37835 - Alpha virt. eigenvalues -- 0.38630 0.39837 0.48022 0.49587 0.50844 - Alpha virt. eigenvalues -- 0.51995 0.53917 0.54958 0.60133 0.62604 - Alpha virt. eigenvalues -- 0.69377 0.80199 0.87929 0.90517 0.96238 - Alpha virt. eigenvalues -- 0.99613 1.01232 1.04046 1.07347 1.08843 - Alpha virt. eigenvalues -- 1.10947 1.11801 1.16267 1.22036 1.24472 - Alpha virt. eigenvalues -- 1.31743 1.35767 1.36650 1.39873 1.42275 - Alpha virt. eigenvalues -- 1.43917 1.55284 1.58426 1.63472 2.09173 - Alpha virt. eigenvalues -- 2.14668 2.20202 2.22443 2.35507 2.38233 - Alpha virt. eigenvalues -- 2.38927 2.51128 2.54407 2.65667 2.70122 - Alpha virt. eigenvalues -- 2.74432 2.76360 2.82076 2.83621 2.85244 - Alpha virt. eigenvalues -- 2.87491 2.90805 2.94451 2.94932 3.00995 - Alpha virt. eigenvalues -- 3.01891 3.07800 3.09149 3.11755 3.16401 - Alpha virt. eigenvalues -- 3.26253 3.31647 3.34008 3.39351 3.39883 - Alpha virt. eigenvalues -- 3.42519 3.42859 3.45904 3.52877 3.61459 - Alpha virt. eigenvalues -- 3.66811 3.71049 3.75209 3.77240 3.79665 - Alpha virt. eigenvalues -- 3.82473 3.84204 3.90045 3.91938 3.97308 - Alpha virt. eigenvalues -- 4.00184 4.06132 4.09827 4.12594 4.13860 - Alpha virt. eigenvalues -- 4.15562 4.26054 4.34983 4.36967 4.53071 - Alpha virt. eigenvalues -- 4.69099 4.73165 4.76396 4.77237 4.81246 - Alpha virt. eigenvalues -- 4.82986 4.97015 5.08498 5.08529 5.15511 - Alpha virt. eigenvalues -- 5.22623 5.25273 5.30337 5.34644 5.45407 - Alpha virt. eigenvalues -- 5.51031 5.71019 5.78164 5.86831 11.70660 - Alpha virt. eigenvalues -- 13.24060 - Beta occ. eigenvalues -- -10.53108 -10.53055 -0.83511 -0.66538 -0.51418 - Beta occ. eigenvalues -- -0.46272 -0.44599 -0.41538 - Beta virt. eigenvalues -- -0.00684 0.07767 0.11605 0.12773 0.14148 - Beta virt. eigenvalues -- 0.17326 0.24714 0.28620 0.29767 0.31850 - Beta virt. eigenvalues -- 0.36669 0.37692 0.40730 0.47991 0.49840 - Beta virt. eigenvalues -- 0.50745 0.51582 0.55229 0.55736 0.60795 - Beta virt. eigenvalues -- 0.64767 0.68600 0.79603 0.87855 0.90331 - Beta virt. eigenvalues -- 0.95905 0.98469 1.01114 1.04282 1.07290 - Beta virt. eigenvalues -- 1.08801 1.10885 1.12370 1.16776 1.22109 - Beta virt. eigenvalues -- 1.24983 1.32015 1.35930 1.36580 1.40238 - Beta virt. eigenvalues -- 1.42535 1.44128 1.56481 1.58278 1.65120 - Beta virt. eigenvalues -- 2.10628 2.16734 2.23369 2.24741 2.35340 - Beta virt. eigenvalues -- 2.39449 2.40811 2.53486 2.57561 2.67437 - Beta virt. eigenvalues -- 2.72585 2.78611 2.78684 2.84184 2.85491 - Beta virt. eigenvalues -- 2.86416 2.89865 2.94407 2.97824 2.97907 - Beta virt. eigenvalues -- 3.03250 3.03679 3.11114 3.11125 3.13134 - Beta virt. eigenvalues -- 3.18864 3.27396 3.31560 3.36674 3.39823 - Beta virt. eigenvalues -- 3.40783 3.42892 3.44022 3.46321 3.54256 - Beta virt. eigenvalues -- 3.62568 3.67622 3.71242 3.75587 3.77375 - Beta virt. eigenvalues -- 3.80338 3.83223 3.85204 3.91312 3.92126 - Beta virt. eigenvalues -- 3.99428 4.01321 4.06026 4.10382 4.13319 - Beta virt. eigenvalues -- 4.14252 4.17230 4.26529 4.37336 4.38076 - Beta virt. eigenvalues -- 4.55966 4.72562 4.74636 4.77888 4.78798 - Beta virt. eigenvalues -- 4.83689 4.88380 4.99155 5.09748 5.11327 - Beta virt. eigenvalues -- 5.16472 5.24880 5.25913 5.30519 5.39791 - Beta virt. eigenvalues -- 5.48680 5.56349 5.74674 5.77208 5.90857 - Beta virt. eigenvalues -- 11.71649 13.24638 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.851338 0.303073 0.402783 0.399793 0.402770 -0.043210 - 2 C 0.303073 5.410560 -0.039935 -0.055771 -0.039966 0.401550 - 3 H 0.402783 -0.039935 0.599936 -0.040143 -0.031604 -0.006119 - 4 H 0.399793 -0.055771 -0.040143 0.620636 -0.040150 0.000441 - 5 H 0.402770 -0.039966 -0.031604 -0.040150 0.599947 0.005456 - 6 H -0.043210 0.401550 -0.006119 0.000441 0.005456 0.522435 - 7 H -0.043192 0.401537 0.005457 0.000425 -0.006100 -0.040732 - 7 - 1 C -0.043192 - 2 C 0.401537 - 3 H 0.005457 - 4 H 0.000425 - 5 H -0.006100 - 6 H -0.040732 - 7 H 0.522422 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.083479 -0.044274 0.007467 0.019197 0.007511 0.003684 - 2 C -0.044274 1.173985 -0.010915 -0.038687 -0.010983 -0.001788 - 3 H 0.007467 -0.010915 0.030642 -0.015053 0.006358 0.001031 - 4 H 0.019197 -0.038687 -0.015053 0.116047 -0.015110 -0.000830 - 5 H 0.007511 -0.010983 0.006358 -0.015110 0.030812 -0.000122 - 6 H 0.003684 -0.001788 0.001031 -0.000830 -0.000122 -0.048757 - 7 H 0.003678 -0.001780 -0.000123 -0.000829 0.001033 0.005290 - 7 - 1 C 0.003678 - 2 C -0.001780 - 3 H -0.000123 - 4 H -0.000829 - 5 H 0.001033 - 6 H 0.005290 - 7 H -0.048760 - Mulliken charges and spin densities: - 1 2 - 1 C -0.273356 -0.086216 - 2 C -0.381048 1.065559 - 3 H 0.109625 0.019407 - 4 H 0.114769 0.064735 - 5 H 0.109647 0.019499 - 6 H 0.160179 -0.041492 - 7 H 0.160183 -0.041492 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.060686 0.017424 - 2 C -0.060686 0.982576 - Electronic spatial extent (au): = 98.9618 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.2507 Y= 0.0000 Z= 0.1367 Tot= 0.2856 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -14.4222 YY= -13.6901 ZZ= -15.3347 - XY= -0.0002 XZ= -0.1811 YZ= -0.0001 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.0601 YY= 0.7922 ZZ= -0.8523 - XY= -0.0002 XZ= -0.1811 YZ= -0.0001 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0633 YYY= -0.0022 ZZZ= 0.8129 XYY= -0.4998 - XXY= 0.0004 XXZ= 0.2311 XZZ= 1.6395 YZZ= 0.0019 - YYZ= -0.4563 XYZ= -0.0004 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -87.1203 YYYY= -28.7293 ZZZZ= -24.4839 XXXY= -0.0016 - XXXZ= -0.5883 YYYX= -0.0024 YYYZ= -0.0001 ZZZX= 0.3939 - ZZZY= -0.0002 XXYY= -17.0552 XXZZ= -19.2459 YYZZ= -9.2560 - XXYZ= -0.0001 YYXZ= -0.9393 ZZXY= 0.0021 - N-N= 3.705379467518D+01 E-N=-2.568520372761D+02 KE= 7.863883431139D+01 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) -0.03193 -35.89021 -12.80652 -11.97168 - 2 C(13) 0.18951 213.04380 76.01932 71.06376 - 3 H(1) 0.00764 34.14291 12.18304 11.38885 - 4 H(1) 0.03152 140.88474 50.27118 46.99409 - 5 H(1) 0.00769 34.38666 12.27001 11.47015 - 6 H(1) -0.01581 -70.68227 -25.22119 -23.57707 - 7 H(1) -0.01581 -70.67642 -25.21911 -23.57512 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.004536 -0.015961 0.011424 - 2 Atom -0.553292 -0.545272 1.098564 - 3 Atom 0.012568 -0.003940 -0.008629 - 4 Atom 0.011728 -0.011862 0.000134 - 5 Atom 0.012573 -0.003941 -0.008632 - 6 Atom -0.035153 0.038158 -0.003005 - 7 Atom -0.035121 0.038126 -0.003005 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.000003 0.004443 -0.000005 - 2 Atom 0.000000 0.061763 -0.000092 - 3 Atom -0.010488 -0.004138 0.001212 - 4 Atom 0.000012 0.011539 0.000014 - 5 Atom 0.010481 -0.004160 -0.001226 - 6 Atom 0.065602 -0.002073 -0.008258 - 7 Atom -0.065618 -0.002083 0.008262 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.0160 -2.142 -0.764 -0.714 -0.0002 1.0000 0.0002 - 1 C(13) Bbb 0.0024 0.317 0.113 0.106 0.8980 0.0003 -0.4401 - Bcc 0.0136 1.825 0.651 0.609 0.4401 -0.0001 0.8980 - - Baa -0.5556 -74.556 -26.603 -24.869 0.9993 -0.0004 -0.0373 - 2 C(13) Bbb -0.5453 -73.170 -26.109 -24.407 0.0004 1.0000 0.0000 - Bcc 1.1009 147.726 52.712 49.276 0.0373 -0.0001 0.9993 - - Baa -0.0099 -5.275 -1.882 -1.760 0.3845 0.5230 0.7607 - 3 H(1) Bbb -0.0084 -4.506 -1.608 -1.503 0.2439 0.7372 -0.6301 - Bcc 0.0183 9.781 3.490 3.263 0.8903 -0.4278 -0.1559 - - Baa -0.0119 -6.329 -2.258 -2.111 0.0002 1.0000 -0.0014 - 4 H(1) Bbb -0.0070 -3.725 -1.329 -1.243 -0.5249 0.0012 0.8512 - Bcc 0.0188 10.054 3.588 3.354 0.8512 0.0006 0.5249 - - Baa -0.0099 -5.275 -1.882 -1.760 0.3833 -0.5179 0.7647 - 5 H(1) Bbb -0.0085 -4.509 -1.609 -1.504 -0.2457 0.7410 0.6250 - Bcc 0.0183 9.784 3.491 3.264 0.8903 0.4275 -0.1568 - - Baa -0.0737 -39.337 -14.036 -13.121 0.8611 -0.5074 -0.0340 - 6 H(1) Bbb -0.0038 -2.003 -0.715 -0.668 0.0805 0.0699 0.9943 - Bcc 0.0775 41.340 14.751 13.790 0.5021 0.8589 -0.1011 - - Baa -0.0737 -39.336 -14.036 -13.121 0.8609 0.5076 -0.0339 - 7 H(1) Bbb -0.0038 -2.004 -0.715 -0.668 0.0805 -0.0700 0.9943 - Bcc 0.0775 41.340 14.751 13.790 -0.5023 0.8588 0.1011 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed May 22 09:25:22 2019, MaxMem= 671088640 cpu: 7.3 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l9999.exe) - - Test job not archived. - 1\1\GINC-C0165\FOpt\UM062X\CC-pVTZ\C2H5(2)\HARMS.N\22-May-2019\0\\#p m - 062x/cc-pVTZ opt=(calcfc,maxcycles=900) freq IOP(7/33=1,2/16=3) scf=(m - axcycle=900)\\Gaussian input prepared by ASE\\0,2\C,-0.6178369597,0.02 - 17273663,0.0262244642\C,0.8606129626,-0.0451433662,-0.0871760529\H,-1. - 0541548452,0.634075999,-0.7632127417\H,-0.9343841109,0.4657975645,0.97 - 88334241\H,-1.0698025756,-0.9692446671,-0.0211449721\H,1.4259623653,0. - 8027463027,-0.4416257759\H,1.4100493951,-0.8718582168,0.3356865344\\Ve - rsion=EM64L-G16RevA.03\State=2-A\HF=-79.135326\S2=0.755219\S2-1=0.\S2A - =0.750021\RMSD=4.343e-09\RMSF=2.069e-05\Dipole=-0.0944753,0.0263413,0. - 054796\Quadrupole=0.0606687,0.3689429,-0.4296116,0.0393992,0.07435,-0. - 4733826\PG=C01 [X(C2H5)]\\@ - - - IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL - THAT COUNTS. - Leave Link 9999 at Wed May 22 09:25:22 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - Job cpu time: 0 days 0 hours 55 minutes 27.4 seconds. - Elapsed time: 0 days 0 hours 3 minutes 1.6 seconds. - File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 32 Scr= 32 - Normal termination of Gaussian 16 at Wed May 22 09:25:22 2019. - (Enter /shared/centos7/gaussian/g16/l1.exe) - Link1: Proceeding to internal job step number 2. - ---------------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk UM062X/CC-pVTZ Fr - eq - ---------------------------------------------------------------------- - 1/6=900,10=4,29=7,30=1,38=1,40=1/1,3; - 2/12=2,40=1/2; - 3/5=16,6=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,116=2,140=1/1,2,3; - 4/5=101/1; - 5/5=2,7=900,38=6,98=1/2; - 8/6=4,10=90,11=11/1; - 11/6=1,8=1,9=11,15=111,16=1/1,2,10; - 10/6=1/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/8=1,10=1,25=1/1,2,3,16; - 1/6=900,10=4,30=1/3; - 99//99; - Leave Link 1 at Wed May 22 09:25:23 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l101.exe) - Structure from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-20428.chk" - ------------------------------ - Gaussian input prepared by ASE - ------------------------------ - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. (old form). - C,0,-0.6178369597,0.0217273663,0.0262244642 - C,0,0.8606129626,-0.0451433662,-0.0871760529 - H,0,-1.0541548452,0.634075999,-0.7632127417 - H,0,-0.9343841109,0.4657975645,0.9788334241 - H,0,-1.0698025756,-0.9692446671,-0.0211449721 - H,0,1.4259623653,0.8027463027,-0.4416257759 - H,0,1.4100493951,-0.8718582168,0.3356865344 - Recover connectivity data from disk. - ITRead= 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 - NAtoms= 7 NQM= 7 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 - IAtWgt= 12 12 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 1 1 1 1 1 - AtZEff= 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Wed May 22 09:25:23 2019, MaxMem= 671088640 cpu: 3.2 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4843 calculate D2E/DX2 analytically ! - ! R2 R(1,3) 1.0902 calculate D2E/DX2 analytically ! - ! R3 R(1,4) 1.0977 calculate D2E/DX2 analytically ! - ! R4 R(1,5) 1.0902 calculate D2E/DX2 analytically ! - ! R5 R(2,6) 1.079 calculate D2E/DX2 analytically ! - ! R6 R(2,7) 1.079 calculate D2E/DX2 analytically ! - ! A1 A(2,1,3) 111.6305 calculate D2E/DX2 analytically ! - ! A2 A(2,1,4) 111.8252 calculate D2E/DX2 analytically ! - ! A3 A(2,1,5) 111.6333 calculate D2E/DX2 analytically ! - ! A4 A(3,1,4) 106.6053 calculate D2E/DX2 analytically ! - ! A5 A(3,1,5) 108.2507 calculate D2E/DX2 analytically ! - ! A6 A(4,1,5) 106.612 calculate D2E/DX2 analytically ! - ! A7 A(1,2,6) 120.7706 calculate D2E/DX2 analytically ! - ! A8 A(1,2,7) 120.7837 calculate D2E/DX2 analytically ! - ! A9 A(6,2,7) 117.6484 calculate D2E/DX2 analytically ! - ! D1 D(3,1,2,6) 34.5117 calculate D2E/DX2 analytically ! - ! D2 D(3,1,2,7) -155.9541 calculate D2E/DX2 analytically ! - ! D3 D(4,1,2,6) -84.827 calculate D2E/DX2 analytically ! - ! D4 D(4,1,2,7) 84.7072 calculate D2E/DX2 analytically ! - ! D5 D(5,1,2,6) 155.8238 calculate D2E/DX2 analytically ! - ! D6 D(5,1,2,7) -34.642 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 2 maximum allowed number of steps= 2. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 22 09:25:23 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.617837 0.021727 0.026224 - 2 6 0 0.860613 -0.045143 -0.087176 - 3 1 0 -1.054155 0.634076 -0.763213 - 4 1 0 -0.934384 0.465798 0.978833 - 5 1 0 -1.069803 -0.969245 -0.021145 - 6 1 0 1.425962 0.802746 -0.441626 - 7 1 0 1.410049 -0.871858 0.335687 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.484300 0.000000 - 3 H 1.090209 2.141191 0.000000 - 4 H 1.097663 2.149291 1.754248 0.000000 - 5 H 1.090203 2.141221 1.766790 1.754321 0.000000 - 6 H 2.237407 1.078968 2.506561 2.775333 3.089595 - 7 H 2.237540 1.078958 3.089939 2.774767 2.507285 - 6 7 - 6 H 0.000000 - 7 H 1.846285 0.000000 - Stoichiometry C2H5(2) - Framework group C1[X(C2H5)] - Deg. of freedom 15 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 3.60D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.692255 0.000017 -0.000623 - 2 6 0 -0.791863 0.000011 -0.023860 - 3 1 0 1.101843 -0.883915 -0.489967 - 4 1 0 1.084338 0.001008 1.024626 - 5 1 0 1.101912 0.882874 -0.491832 - 6 1 0 -1.345116 -0.923207 0.051973 - 7 1 0 -1.345333 0.923077 0.052094 - --------------------------------------------------------------------- - Rotational constants (GHZ): 104.2990965 22.8696248 21.2039427 - Leave Link 202 at Wed May 22 09:25:23 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 92 were deleted. - There are 145 symmetry adapted cartesian basis functions of A symmetry. - There are 130 symmetry adapted basis functions of A symmetry. - 130 basis functions, 189 primitive gaussians, 145 cartesian basis functions - 9 alpha electrons 8 beta electrons - nuclear repulsion energy 37.0537946752 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Wed May 22 09:25:23 2019, MaxMem= 671088640 cpu: 1.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 130 RedAO= T EigKep= 1.15D-03 NBF= 130 - NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 145 145 145 145 145 MxSgAt= 7 MxSgA2= 7. - Leave Link 302 at Wed May 22 09:25:23 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 22 09:25:23 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-20428.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 - Leave Link 401 at Wed May 22 09:25:23 2019, MaxMem= 671088640 cpu: 3.0 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in canonical form, NReq=91947745. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 598528511 LenY= 598507045 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -79.1353260329414 - DIIS: error= 1.11D-08 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -79.1353260329414 IErMin= 1 ErrMin= 1.11D-08 - ErrMax= 1.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-14 BMatP= 3.90D-14 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=1.67D-09 MaxDP=6.51D-08 OVMax= 1.14D-07 - - SCF Done: E(UM062X) = -79.1353260329 A.U. after 1 cycles - NFock= 1 Conv=0.17D-08 -V/T= 2.0063 - = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 - = 0.000000000000E+00 - KE= 7.863883396856D+01 PE=-2.568520369333D+02 EE= 6.202408225661D+01 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7552, after 0.7500 - Leave Link 502 at Wed May 22 09:25:25 2019, MaxMem= 671088640 cpu: 30.2 elap: 1.6 - (Enter /shared/centos7/gaussian/g16/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 130 - NBasis= 130 NAE= 9 NBE= 8 NFC= 0 NFV= 0 - NROrb= 130 NOA= 9 NOB= 8 NVA= 121 NVB= 122 - - **** Warning!!: The largest alpha MO coefficient is 0.11420024D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.11359543D+02 - - Leave Link 801 at Wed May 22 09:25:25 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l1101.exe) - Using compressed storage, NAtomX= 7. - Will process 8 centers per pass. - Leave Link 1101 at Wed May 22 09:25:26 2019, MaxMem= 671088640 cpu: 4.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Wed May 22 09:25:26 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 7. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 671088000. - G2DrvN: will do 8 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Wed May 22 09:25:44 2019, MaxMem= 671088640 cpu: 365.2 elap: 18.3 - (Enter /shared/centos7/gaussian/g16/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=1111111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - 2073 words used for storage of precomputed grid. - Keep R1 and R2 ints in memory in canonical form, NReq=91884386. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - MDV= 671088640 using IRadAn= 1. - Solving linear equations simultaneously, MaxMat= 0. - There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 21 vectors produced by pass 0 Test12= 8.60D-15 4.17D-09 XBig12= 2.21D+01 1.69D+00. - AX will form 21 AO Fock derivatives at one time. - 21 vectors produced by pass 1 Test12= 8.60D-15 4.17D-09 XBig12= 9.05D-01 4.35D-01. - 21 vectors produced by pass 2 Test12= 8.60D-15 4.17D-09 XBig12= 2.19D-02 4.85D-02. - 21 vectors produced by pass 3 Test12= 8.60D-15 4.17D-09 XBig12= 4.31D-04 6.30D-03. - 21 vectors produced by pass 4 Test12= 8.60D-15 4.17D-09 XBig12= 2.22D-06 3.68D-04. - 21 vectors produced by pass 5 Test12= 8.60D-15 4.17D-09 XBig12= 2.00D-08 3.15D-05. - 17 vectors produced by pass 6 Test12= 8.60D-15 4.17D-09 XBig12= 1.16D-10 2.37D-06. - 6 vectors produced by pass 7 Test12= 8.60D-15 4.17D-09 XBig12= 4.89D-13 1.11D-07. - 2 vectors produced by pass 8 Test12= 8.60D-15 4.17D-09 XBig12= 2.70D-15 1.48D-08. - InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 - Solved reduced A of dimension 151 with 24 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 24.91 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Wed May 22 09:26:17 2019, MaxMem= 671088640 cpu: 662.4 elap: 33.1 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.53831 -10.53004 -0.85526 -0.69453 -0.52421 - Alpha occ. eigenvalues -- -0.48228 -0.45674 -0.42017 -0.25637 - Alpha virt. eigenvalues -- 0.08409 0.11674 0.12820 0.15123 0.17522 - Alpha virt. eigenvalues -- 0.24591 0.29745 0.29992 0.32634 0.37835 - Alpha virt. eigenvalues -- 0.38630 0.39837 0.48022 0.49587 0.50844 - Alpha virt. eigenvalues -- 0.51995 0.53917 0.54958 0.60133 0.62604 - Alpha virt. eigenvalues -- 0.69377 0.80199 0.87929 0.90517 0.96238 - Alpha virt. eigenvalues -- 0.99613 1.01232 1.04046 1.07347 1.08843 - Alpha virt. eigenvalues -- 1.10947 1.11801 1.16267 1.22036 1.24472 - Alpha virt. eigenvalues -- 1.31743 1.35767 1.36650 1.39873 1.42275 - Alpha virt. eigenvalues -- 1.43917 1.55284 1.58426 1.63472 2.09173 - Alpha virt. eigenvalues -- 2.14668 2.20203 2.22443 2.35507 2.38233 - Alpha virt. eigenvalues -- 2.38927 2.51128 2.54407 2.65667 2.70122 - Alpha virt. eigenvalues -- 2.74432 2.76360 2.82076 2.83621 2.85244 - Alpha virt. eigenvalues -- 2.87491 2.90805 2.94451 2.94932 3.00995 - Alpha virt. eigenvalues -- 3.01891 3.07800 3.09149 3.11755 3.16401 - Alpha virt. eigenvalues -- 3.26253 3.31647 3.34008 3.39351 3.39883 - Alpha virt. eigenvalues -- 3.42519 3.42859 3.45904 3.52877 3.61459 - Alpha virt. eigenvalues -- 3.66811 3.71049 3.75209 3.77240 3.79665 - Alpha virt. eigenvalues -- 3.82473 3.84204 3.90045 3.91938 3.97308 - Alpha virt. eigenvalues -- 4.00184 4.06132 4.09827 4.12594 4.13860 - Alpha virt. eigenvalues -- 4.15562 4.26054 4.34983 4.36967 4.53071 - Alpha virt. eigenvalues -- 4.69099 4.73165 4.76396 4.77237 4.81246 - Alpha virt. eigenvalues -- 4.82986 4.97015 5.08498 5.08529 5.15511 - Alpha virt. eigenvalues -- 5.22623 5.25273 5.30337 5.34644 5.45407 - Alpha virt. eigenvalues -- 5.51031 5.71019 5.78164 5.86831 11.70660 - Alpha virt. eigenvalues -- 13.24060 - Beta occ. eigenvalues -- -10.53108 -10.53055 -0.83511 -0.66538 -0.51418 - Beta occ. eigenvalues -- -0.46272 -0.44599 -0.41538 - Beta virt. eigenvalues -- -0.00684 0.07767 0.11605 0.12773 0.14148 - Beta virt. eigenvalues -- 0.17326 0.24714 0.28620 0.29767 0.31850 - Beta virt. eigenvalues -- 0.36669 0.37692 0.40730 0.47991 0.49840 - Beta virt. eigenvalues -- 0.50745 0.51582 0.55229 0.55736 0.60795 - Beta virt. eigenvalues -- 0.64767 0.68600 0.79603 0.87855 0.90331 - Beta virt. eigenvalues -- 0.95905 0.98469 1.01114 1.04282 1.07290 - Beta virt. eigenvalues -- 1.08801 1.10885 1.12370 1.16776 1.22109 - Beta virt. eigenvalues -- 1.24983 1.32015 1.35930 1.36580 1.40238 - Beta virt. eigenvalues -- 1.42535 1.44128 1.56481 1.58278 1.65120 - Beta virt. eigenvalues -- 2.10628 2.16734 2.23369 2.24741 2.35340 - Beta virt. eigenvalues -- 2.39449 2.40811 2.53486 2.57561 2.67437 - Beta virt. eigenvalues -- 2.72585 2.78611 2.78684 2.84184 2.85491 - Beta virt. eigenvalues -- 2.86416 2.89865 2.94407 2.97824 2.97907 - Beta virt. eigenvalues -- 3.03250 3.03679 3.11114 3.11125 3.13134 - Beta virt. eigenvalues -- 3.18864 3.27396 3.31560 3.36674 3.39823 - Beta virt. eigenvalues -- 3.40783 3.42892 3.44022 3.46321 3.54256 - Beta virt. eigenvalues -- 3.62568 3.67622 3.71242 3.75587 3.77375 - Beta virt. eigenvalues -- 3.80338 3.83223 3.85204 3.91312 3.92126 - Beta virt. eigenvalues -- 3.99428 4.01321 4.06026 4.10382 4.13319 - Beta virt. eigenvalues -- 4.14252 4.17230 4.26529 4.37336 4.38076 - Beta virt. eigenvalues -- 4.55966 4.72562 4.74636 4.77888 4.78798 - Beta virt. eigenvalues -- 4.83689 4.88380 4.99155 5.09748 5.11327 - Beta virt. eigenvalues -- 5.16472 5.24880 5.25913 5.30519 5.39791 - Beta virt. eigenvalues -- 5.48680 5.56349 5.74674 5.77208 5.90857 - Beta virt. eigenvalues -- 11.71649 13.24638 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.851338 0.303073 0.402783 0.399793 0.402770 -0.043210 - 2 C 0.303073 5.410560 -0.039935 -0.055771 -0.039966 0.401550 - 3 H 0.402783 -0.039935 0.599936 -0.040143 -0.031604 -0.006119 - 4 H 0.399793 -0.055771 -0.040143 0.620636 -0.040150 0.000441 - 5 H 0.402770 -0.039966 -0.031604 -0.040150 0.599947 0.005456 - 6 H -0.043210 0.401550 -0.006119 0.000441 0.005456 0.522435 - 7 H -0.043192 0.401537 0.005457 0.000425 -0.006100 -0.040732 - 7 - 1 C -0.043192 - 2 C 0.401537 - 3 H 0.005457 - 4 H 0.000425 - 5 H -0.006100 - 6 H -0.040732 - 7 H 0.522422 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.083479 -0.044274 0.007467 0.019197 0.007511 0.003684 - 2 C -0.044274 1.173985 -0.010915 -0.038687 -0.010983 -0.001788 - 3 H 0.007467 -0.010915 0.030642 -0.015053 0.006358 0.001031 - 4 H 0.019197 -0.038687 -0.015053 0.116047 -0.015110 -0.000830 - 5 H 0.007511 -0.010983 0.006358 -0.015110 0.030812 -0.000122 - 6 H 0.003684 -0.001788 0.001031 -0.000830 -0.000122 -0.048757 - 7 H 0.003678 -0.001780 -0.000123 -0.000829 0.001033 0.005290 - 7 - 1 C 0.003678 - 2 C -0.001780 - 3 H -0.000123 - 4 H -0.000829 - 5 H 0.001033 - 6 H 0.005290 - 7 H -0.048760 - Mulliken charges and spin densities: - 1 2 - 1 C -0.273356 -0.086216 - 2 C -0.381048 1.065559 - 3 H 0.109625 0.019407 - 4 H 0.114769 0.064735 - 5 H 0.109647 0.019499 - 6 H 0.160179 -0.041492 - 7 H 0.160183 -0.041492 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.060686 0.017424 - 2 C -0.060686 0.982576 - APT charges: - 1 - 1 C 0.045744 - 2 C -0.051472 - 3 H -0.007878 - 4 H -0.012781 - 5 H -0.007864 - 6 H 0.017123 - 7 H 0.017128 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.017220 - 2 C -0.017220 - Electronic spatial extent (au): = 98.9618 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.2507 Y= 0.0000 Z= 0.1367 Tot= 0.2856 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -14.4222 YY= -13.6901 ZZ= -15.3347 - XY= -0.0002 XZ= -0.1811 YZ= -0.0001 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.0601 YY= 0.7922 ZZ= -0.8523 - XY= -0.0002 XZ= -0.1811 YZ= -0.0001 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0633 YYY= -0.0022 ZZZ= 0.8129 XYY= -0.4998 - XXY= 0.0004 XXZ= 0.2311 XZZ= 1.6395 YZZ= 0.0019 - YYZ= -0.4563 XYZ= -0.0004 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -87.1203 YYYY= -28.7293 ZZZZ= -24.4839 XXXY= -0.0016 - XXXZ= -0.5883 YYYX= -0.0024 YYYZ= -0.0001 ZZZX= 0.3939 - ZZZY= -0.0002 XXYY= -17.0552 XXZZ= -19.2459 YYZZ= -9.2560 - XXYZ= -0.0001 YYXZ= -0.9393 ZZXY= 0.0021 - N-N= 3.705379467518D+01 E-N=-2.568520364213D+02 KE= 7.863883396856D+01 - Exact polarizability: 28.830 0.001 24.461 0.263 0.000 21.435 - Approx polarizability: 28.913 0.000 27.172 0.326 0.000 24.480 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) -0.03193 -35.89019 -12.80651 -11.97168 - 2 C(13) 0.18951 213.04381 76.01933 71.06377 - 3 H(1) 0.00764 34.14299 12.18307 11.38888 - 4 H(1) 0.03152 140.88472 50.27117 46.99408 - 5 H(1) 0.00769 34.38657 12.26998 11.47012 - 6 H(1) -0.01581 -70.68214 -25.22114 -23.57702 - 7 H(1) -0.01581 -70.67656 -25.21915 -23.57516 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.004536 -0.015961 0.011424 - 2 Atom -0.553292 -0.545272 1.098564 - 3 Atom 0.012568 -0.003940 -0.008629 - 4 Atom 0.011728 -0.011862 0.000134 - 5 Atom 0.012573 -0.003941 -0.008632 - 6 Atom -0.035153 0.038158 -0.003005 - 7 Atom -0.035121 0.038126 -0.003005 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.000003 0.004443 -0.000005 - 2 Atom 0.000000 0.061763 -0.000092 - 3 Atom -0.010488 -0.004138 0.001212 - 4 Atom 0.000012 0.011539 0.000014 - 5 Atom 0.010481 -0.004160 -0.001226 - 6 Atom 0.065602 -0.002073 -0.008258 - 7 Atom -0.065618 -0.002083 0.008262 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.0160 -2.142 -0.764 -0.714 -0.0002 1.0000 0.0002 - 1 C(13) Bbb 0.0024 0.317 0.113 0.106 0.8980 0.0003 -0.4401 - Bcc 0.0136 1.825 0.651 0.609 0.4401 -0.0001 0.8980 - - Baa -0.5556 -74.556 -26.603 -24.869 0.9993 -0.0004 -0.0373 - 2 C(13) Bbb -0.5453 -73.170 -26.109 -24.407 0.0004 1.0000 0.0000 - Bcc 1.1009 147.726 52.712 49.276 0.0373 -0.0001 0.9993 - - Baa -0.0099 -5.275 -1.882 -1.760 0.3845 0.5230 0.7607 - 3 H(1) Bbb -0.0084 -4.506 -1.608 -1.503 0.2439 0.7372 -0.6301 - Bcc 0.0183 9.781 3.490 3.263 0.8903 -0.4278 -0.1559 - - Baa -0.0119 -6.329 -2.258 -2.111 0.0002 1.0000 -0.0014 - 4 H(1) Bbb -0.0070 -3.725 -1.329 -1.243 -0.5249 0.0012 0.8512 - Bcc 0.0188 10.054 3.588 3.354 0.8512 0.0006 0.5249 - - Baa -0.0099 -5.275 -1.882 -1.760 0.3833 -0.5179 0.7647 - 5 H(1) Bbb -0.0085 -4.509 -1.609 -1.504 -0.2457 0.7410 0.6250 - Bcc 0.0183 9.784 3.491 3.264 0.8903 0.4275 -0.1568 - - Baa -0.0737 -39.337 -14.036 -13.121 0.8611 -0.5074 -0.0340 - 6 H(1) Bbb -0.0038 -2.003 -0.715 -0.668 0.0805 0.0699 0.9943 - Bcc 0.0775 41.340 14.751 13.790 0.5021 0.8589 -0.1011 - - Baa -0.0737 -39.336 -14.036 -13.121 0.8609 0.5076 -0.0339 - 7 H(1) Bbb -0.0038 -2.004 -0.715 -0.668 0.0805 -0.0700 0.9943 - Bcc 0.0775 41.340 14.751 13.790 -0.5023 0.8588 0.1011 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed May 22 09:26:18 2019, MaxMem= 671088640 cpu: 8.4 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral second derivatives. - Leave Link 701 at Wed May 22 09:26:18 2019, MaxMem= 671088640 cpu: 6.7 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 22 09:26:18 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Wed May 22 09:26:44 2019, MaxMem= 671088640 cpu: 519.9 elap: 26.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 9.86463586D-02 3.64259281D-07 5.37671485D-02 - Polarizability= 2.88300668D+01 5.44131734D-04 2.44606448D+01 - 2.63200988D-01 5.79505546D-05 2.14350441D+01 - Full mass-weighted force constant matrix: - Low frequencies --- -25.7312 0.0002 0.0006 0.0008 28.1698 37.3808 - Low frequencies --- 126.8802 445.1057 810.9905 - Diagonal vibrational polarizability: - 0.1700989 0.2680370 6.7056193 - Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering - activities (A**4/AMU), depolarization ratios for plane and unpolarized - incident light, reduced masses (AMU), force constants (mDyne/A), - and normal coordinates: - 1 2 3 - A A A - Frequencies -- 126.4398 445.1051 810.9873 - Red. masses -- 1.0082 1.2232 1.0502 - Frc consts -- 0.0095 0.1428 0.4070 - IR Inten -- 0.0129 48.7894 1.8759 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.04 0.00 - 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.14 0.00 -0.05 -0.00 - 3 1 0.01 0.16 -0.29 0.06 -0.00 0.07 0.41 0.18 -0.04 - 4 1 -0.00 -0.37 0.00 -0.16 0.00 0.07 -0.00 0.21 -0.00 - 5 1 -0.01 0.16 0.29 0.06 0.00 0.07 -0.41 0.18 0.04 - 6 1 0.02 0.03 0.57 0.07 0.02 0.68 -0.46 0.23 -0.00 - 7 1 -0.02 0.03 -0.57 0.07 -0.02 0.68 0.47 0.24 0.00 - 4 5 6 - A A A - Frequencies -- 983.0031 1081.2700 1195.7356 - Red. masses -- 1.3177 3.1572 1.4692 - Frc consts -- 0.7502 2.1748 1.2377 - IR Inten -- 0.6858 0.0485 2.1371 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.02 0.00 0.14 -0.30 0.00 0.02 -0.00 0.16 -0.00 - 2 6 -0.02 -0.00 -0.09 0.32 0.00 -0.00 -0.00 -0.13 -0.00 - 3 1 -0.32 0.06 -0.28 -0.44 -0.03 -0.03 -0.44 -0.11 0.10 - 4 1 0.75 0.00 -0.16 -0.19 0.00 -0.01 0.00 -0.30 0.00 - 5 1 -0.33 -0.06 -0.28 -0.44 0.03 -0.03 0.44 -0.12 -0.10 - 6 1 -0.04 0.02 0.04 0.43 -0.05 -0.03 -0.44 0.13 -0.01 - 7 1 -0.04 -0.02 0.04 0.43 0.05 -0.03 0.44 0.13 0.02 - 7 8 9 - A A A - Frequencies -- 1403.9413 1471.6237 1487.6212 - Red. masses -- 1.1991 1.1166 1.1240 - Frc consts -- 1.3925 1.4248 1.4656 - IR Inten -- 1.5469 2.4825 3.1669 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.13 -0.00 -0.01 0.02 0.00 0.04 0.05 -0.00 -0.04 - 2 6 -0.02 -0.00 -0.00 -0.09 0.00 0.01 -0.08 -0.00 -0.01 - 3 1 0.46 0.13 0.22 0.09 0.22 -0.32 -0.27 -0.36 0.36 - 4 1 0.57 0.00 -0.25 -0.22 -0.00 0.11 0.18 0.00 -0.07 - 5 1 0.46 -0.12 0.22 0.09 -0.23 -0.32 -0.27 0.36 0.36 - 6 1 0.13 -0.08 -0.00 0.45 -0.32 -0.04 0.30 -0.22 -0.02 - 7 1 0.13 0.08 -0.00 0.45 0.32 -0.04 0.30 0.22 -0.02 - 10 11 12 - A A A - Frequencies -- 1489.5560 3004.0572 3085.0505 - Red. masses -- 1.0343 1.0561 1.0744 - Frc consts -- 1.3522 5.6155 6.0249 - IR Inten -- 5.3307 19.7978 17.1997 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.00 -0.04 0.00 -0.04 -0.00 -0.05 0.03 -0.00 -0.07 - 2 6 -0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 - 3 1 -0.33 0.05 -0.39 0.07 -0.17 -0.12 -0.25 0.56 0.29 - 4 1 -0.00 0.68 -0.00 0.32 0.00 0.89 0.11 0.00 0.26 - 5 1 0.33 0.05 0.39 0.07 0.17 -0.12 -0.25 -0.56 0.29 - 6 1 -0.05 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 - 7 1 0.05 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 - 13 14 15 - A A A - Frequencies -- 3128.6453 3174.3268 3275.7287 - Red. masses -- 1.1025 1.0510 1.1191 - Frc consts -- 6.3582 6.2395 7.0749 - IR Inten -- 15.2217 11.2602 9.1479 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.00 -0.09 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 - 2 6 0.00 0.01 -0.00 -0.06 -0.00 0.01 0.00 -0.10 -0.00 - 3 1 -0.26 0.57 0.32 0.00 -0.01 -0.00 -0.02 0.04 0.02 - 4 1 -0.00 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 - 5 1 0.26 0.57 -0.32 0.00 0.01 -0.00 0.02 0.04 -0.02 - 6 1 -0.02 -0.04 0.01 0.35 0.61 -0.04 0.36 0.60 -0.05 - 7 1 0.02 -0.04 -0.01 0.35 -0.61 -0.04 -0.36 0.60 0.05 - - ------------------- - - Thermochemistry - - ------------------- - Temperature 298.150 Kelvin. Pressure 1.00000 Atm. - Atom 1 has atomic number 6 and mass 12.00000 - Atom 2 has atomic number 6 and mass 12.00000 - Atom 3 has atomic number 1 and mass 1.00783 - Atom 4 has atomic number 1 and mass 1.00783 - Atom 5 has atomic number 1 and mass 1.00783 - Atom 6 has atomic number 1 and mass 1.00783 - Atom 7 has atomic number 1 and mass 1.00783 - Molecular mass: 29.03913 amu. - Principal axes and moments of inertia in atomic units: - 1 2 3 - Eigenvalues -- 17.30352 78.91433 85.11347 - X 0.99998 -0.00000 -0.00563 - Y 0.00000 1.00000 0.00000 - Z 0.00563 -0.00000 0.99998 - This molecule is an asymmetric top. - Rotational symmetry number 1. - Rotational temperatures (Kelvin) 5.00557 1.09757 1.01763 - Rotational constants (GHZ): 104.29910 22.86962 21.20394 - Zero-point vibrational energy 156490.0 (Joules/Mol) - 37.40202 (Kcal/Mol) - Warning -- explicit consideration of 2 degrees of freedom as - vibrations may cause significant error - Vibrational temperatures: 181.92 640.41 1166.83 1414.32 1555.71 - (Kelvin) 1720.40 2019.96 2117.34 2140.36 2143.14 - 4322.17 4438.70 4501.42 4567.15 4713.04 - - Zero-point correction= 0.059604 (Hartree/Particle) - Thermal correction to Energy= 0.063571 - Thermal correction to Enthalpy= 0.064516 - Thermal correction to Gibbs Free Energy= 0.035497 - Sum of electronic and zero-point Energies= -79.075722 - Sum of electronic and thermal Energies= -79.071755 - Sum of electronic and thermal Enthalpies= -79.070810 - Sum of electronic and thermal Free Energies= -79.099829 - - E (Thermal) CV S - KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin - Total 39.892 11.137 61.075 - Electronic 0.000 0.000 1.377 - Translational 0.889 2.981 36.032 - Rotational 0.889 2.981 19.392 - Vibrational 38.114 5.175 4.274 - Vibration 1 0.611 1.927 2.999 - Vibration 2 0.804 1.372 0.811 - Q Log10(Q) Ln(Q) - Total Bot 0.470552D-16 -16.327393 -37.595211 - Total V=0 0.122596D+12 11.088478 25.532164 - Vib (Bot) 0.991193D-27 -27.003842 -62.178643 - Vib (Bot) 1 0.161377D+01 0.207842 0.478573 - Vib (Bot) 2 0.386799D+00 -0.412514 -0.949849 - Vib (V=0) 0.258243D+01 0.412029 0.948731 - Vib (V=0) 1 0.218945D+01 0.340336 0.783652 - Vib (V=0) 2 0.113215D+01 0.053904 0.124119 - Electronic 0.200000D+01 0.301030 0.693147 - Translational 0.615077D+07 6.788929 15.632087 - Rotational 0.385913D+04 3.586490 8.258198 - - Gaussian input prepared by AS - E - IR Spectrum - - 3 3 3 3 3 111 1 1 1 - 2 1 1 0 0 444 4 1 0 9 8 4 1 - 7 7 2 8 0 987 0 9 8 8 1 4 2 - 6 4 9 5 4 082 4 6 1 3 1 5 6 - - X X X X X XXX X X X X X - X X X X X X X - X X X X X X - X X X X X X - X X X X X - X X X X - X X X - X X - X - X - X - X - X - X - X - X - X - X - X - X - - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000013435 0.000031562 0.000041155 - 2 6 0.000026380 0.000017270 -0.000020249 - 3 1 0.000003911 -0.000026272 0.000001061 - 4 1 0.000009171 -0.000022243 -0.000025050 - 5 1 -0.000004354 0.000009172 -0.000006922 - 6 1 -0.000018930 -0.000027962 0.000015998 - 7 1 -0.000029612 0.000018473 -0.000005993 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000041155 RMS 0.000020689 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.496269D+00 - 2 0.902130D-02 0.558544D+00 - 3 0.179086D-01 -0.299469D-01 0.508257D+00 - 4 -0.246651D+00 0.633549D-02 0.102893D-01 0.558280D+00 - 5 0.821598D-02 -0.795101D-01 0.179041D-01 -0.693116D-02 0.533519D+00 - 6 0.144353D-01 0.178626D-01 -0.489572D-01 -0.164915D-01 -0.223227D+00 - 7 -0.857543D-01 0.553418D-01 -0.780014D-01 -0.154184D-01 0.226896D-01 - 8 0.546001D-01 -0.132844D+00 0.110979D+00 0.308105D-02 -0.120069D-02 - 9 -0.777028D-01 0.111815D+00 -0.186901D+00 0.245253D-02 -0.373347D-02 - 10 -0.571937D-01 0.299393D-01 0.643549D-01 -0.178635D-01 0.114828D-01 - 11 0.243887D-01 -0.837299D-01 -0.883672D-01 0.374541D-02 0.334196D-03 - 12 0.523682D-01 -0.882499D-01 -0.232134D+00 0.772431D-02 0.693418D-03 - 13 -0.887150D-01 -0.982133D-01 -0.874810D-02 -0.159744D-01 -0.308425D-01 - 14 -0.974791D-01 -0.271072D+00 -0.873663D-02 0.173448D-03 0.423374D-02 - 15 -0.913303D-02 -0.957315D-02 -0.456742D-01 0.389722D-02 0.377712D-02 - 16 -0.916839D-02 -0.234716D-01 0.742359D-02 -0.133397D+00 -0.118445D+00 - 17 0.363325D-02 0.619329D-02 -0.239685D-02 -0.120328D+00 -0.234351D+00 - 18 -0.284668D-03 0.332648D-02 0.101267D-02 0.503149D-01 0.925162D-01 - 19 -0.878656D-02 0.210471D-01 -0.132268D-01 -0.128975D+00 0.113831D+00 - 20 -0.238026D-02 0.241804D-02 0.564082D-03 0.113923D+00 -0.223025D+00 - 21 0.240838D-02 -0.523448D-02 0.439571D-02 -0.581868D-01 0.112070D+00 - 6 7 8 9 10 - 6 0.155824D+00 - 7 -0.215969D-01 0.965143D-01 - 8 -0.118056D-03 -0.648574D-01 0.139527D+00 - 9 0.401531D-02 0.823818D-01 -0.121770D+00 0.202502D+00 - 10 0.244539D-01 0.350259D-02 -0.532290D-02 -0.104409D-01 0.693686D-01 - 11 0.532724D-03 -0.528934D-02 0.743240D-02 0.166526D-01 -0.309944D-01 - 12 0.178085D-02 0.576079D-02 -0.101725D-01 -0.222257D-01 -0.664142D-01 - 13 0.323743D-02 0.477830D-02 0.119450D-01 0.240427D-02 0.363923D-02 - 14 0.402383D-03 -0.619476D-02 -0.147764D-01 -0.216417D-02 -0.477753D-02 - 15 -0.860533D-03 0.110332D-01 0.215951D-01 0.188680D-02 -0.112141D-01 - 16 0.518215D-01 0.163504D-02 0.753825D-04 -0.450355D-03 -0.733359D-03 - 17 0.976886D-01 -0.537153D-03 0.403058D-03 0.519259D-04 -0.141632D-03 - 18 -0.480154D-01 0.431092D-03 -0.116268D-02 0.562522D-03 -0.386522D-03 - 19 -0.558597D-01 -0.525765D-02 0.478759D-03 0.135547D-02 -0.719964D-03 - 20 0.106859D+00 -0.115265D-02 0.145880D-02 -0.852180D-03 -0.185620D-03 - 21 -0.637875D-01 -0.855186D-05 0.648714D-03 0.159809D-03 -0.353048D-03 - 11 12 13 14 15 - 11 0.891866D-01 - 12 0.987494D-01 0.255111D+00 - 13 0.775073D-02 -0.274958D-03 0.998643D-01 - 14 -0.130535D-01 -0.722106D-03 0.107857D+00 0.292857D+00 - 15 -0.272841D-01 -0.187605D-02 0.444672D-02 0.120167D-01 0.457923D-01 - 16 -0.642991D-04 0.536865D-03 -0.523211D-02 0.828576D-03 0.120080D-02 - 17 -0.528733D-03 -0.230054D-03 0.829205D-03 0.774072D-03 0.785797D-04 - 18 -0.817269D-03 0.113742D-03 -0.956261D-03 -0.139118D-02 0.810433D-03 - 19 0.463198D-03 0.298990D-03 0.163961D-02 -0.408084D-03 -0.230815D-03 - 20 0.358880D-03 -0.682379D-04 0.673414D-03 0.103703D-02 -0.610221D-03 - 21 0.533920D-03 -0.769788D-03 -0.109091D-03 0.595002D-03 -0.787609D-04 - 16 17 18 19 20 - 16 0.136766D+00 - 17 0.128800D+00 0.238947D+00 - 18 -0.553532D-01 -0.100324D+00 0.459710D-01 - 19 0.101296D-01 -0.122556D-01 0.623466D-02 0.131970D+00 - 20 0.122779D-01 -0.114379D-01 0.785215D-02 -0.123156D+00 0.229190D+00 - 21 -0.517917D-02 0.513147D-02 -0.454971D-03 0.614283D-01 -0.113744D+00 - 21 - 21 0.605355D-01 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.324580D+00 - 2 0.705832D-02 0.341612D+00 - 3 0.151853D-01 0.376518D-02 0.322317D+00 - 4 0.707847D-02 0.232505D-02 0.376584D-02 0.341613D+00 - 5 0.353612D-02 0.576834D-03 0.845199D-04 -0.646635D-03 0.366995D+00 - 6 0.353638D-02 -0.648156D-03 0.857764D-04 0.575067D-03 0.126164D-02 - 7 0.166793D-01 0.193226D-02 -0.627730D-02 -0.549021D-02 -0.149462D-02 - 8 0.167076D-01 -0.657090D-02 0.129824D-02 -0.657310D-02 -0.168623D-04 - 9 0.166728D-01 -0.548954D-02 -0.627957D-02 0.193786D-02 0.349189D-02 - 10 -0.191933D-01 0.626991D-02 0.682927D-02 -0.990938D-03 -0.127480D-05 - 11 -0.156214D-01 0.555698D-02 -0.135086D-02 0.555446D-02 -0.699137D-03 - 12 -0.192037D-01 -0.989668D-03 0.682784D-02 0.626923D-02 -0.145073D-02 - 13 0.914921D-02 -0.206585D-02 0.526516D-03 0.295410D-02 0.380194D-02 - 14 0.911822D-02 0.295867D-02 0.519143D-03 -0.205949D-02 -0.100076D-01 - 15 -0.179219D-01 -0.885761D-03 -0.983854D-03 -0.887851D-03 0.638675D-02 - 16 -0.190922D-02 -0.583469D-03 0.514604D-02 -0.400839D-02 -0.158737D-02 - 17 -0.151431D-02 -0.629207D-03 0.544628D-02 -0.405613D-02 0.250684D-03 - 18 -0.200260D-03 -0.542082D-02 -0.153474D-03 0.546947D-02 -0.554517D-03 - 19 0.194648D-03 -0.546656D-02 0.146769D-03 0.542173D-02 0.128354D-02 - 20 0.152206D-02 0.405591D-02 -0.544955D-02 0.630993D-03 -0.107793D-02 - 21 0.191697D-02 0.401017D-02 -0.514931D-02 0.583247D-03 0.760127D-03 - 6 7 8 9 10 - 6 0.367018D+00 - 7 0.349488D-02 0.100623D+00 - 8 -0.219372D-04 -0.174942D-01 0.947454D-01 - 9 -0.149049D-02 -0.234228D-01 -0.174880D-01 0.100595D+00 - 10 -0.144931D-02 -0.385938D-01 -0.362765D-01 0.108183D-01 0.550182D-01 - 11 -0.701800D-03 -0.372805D-01 0.941976D-02 -0.372676D-01 0.751490D-02 - 12 -0.190890D-05 0.108235D-01 -0.362865D-01 -0.385883D-01 0.638286D-02 - 13 -0.100080D-01 -0.101333D-01 -0.244246D-03 0.125883D-01 0.293932D-02 - 14 0.380380D-02 0.125996D-01 -0.270926D-03 -0.101271D-01 -0.434775D-02 - 15 0.638533D-02 -0.243968D-02 0.396702D-03 -0.243499D-02 0.145673D-02 - 16 -0.760860D-03 0.227360D-03 0.664313D-02 -0.664494D-02 0.984024D-02 - 17 0.107664D-02 0.147971D-03 0.591373D-02 -0.672541D-02 0.103050D-01 - 18 -0.128422D-02 -0.736685D-02 0.365640D-03 0.744652D-02 -0.924666D-02 - 19 0.553283D-03 -0.744624D-02 -0.363765D-03 0.736605D-02 -0.878190D-02 - 20 -0.249663D-03 0.672888D-02 -0.591605D-02 -0.149971D-03 -0.864171D-04 - 21 0.158784D-02 0.664949D-02 -0.664545D-02 -0.230438D-03 0.378346D-03 - 11 12 13 14 15 - 11 0.555809D-01 - 12 0.751265D-02 0.550209D-01 - 13 -0.987531D-03 -0.435672D-02 0.767474D-01 - 14 -0.994002D-03 0.294819D-02 -0.412777D-01 0.767313D-01 - 15 0.195410D-02 0.145680D-02 -0.348734D-01 -0.348568D-01 0.686502D-01 - 16 -0.946981D-02 -0.378491D-03 -0.878989D-03 0.140530D-03 0.425888D-03 - 17 -0.944626D-02 0.858942D-04 -0.603433D-03 0.417595D-03 0.496984D-03 - 18 -0.121115D-04 0.878009D-02 0.245661D-02 -0.273332D-02 -0.349931D-04 - 19 0.114364D-04 0.924448D-02 0.273216D-02 -0.245625D-02 0.361035D-04 - 20 0.944336D-02 -0.102990D-01 -0.417927D-03 0.606356D-03 -0.498985D-03 - 21 0.946691D-02 -0.983462D-02 -0.142371D-03 0.883421D-03 -0.427889D-03 - 16 17 18 19 20 - 16 0.125119D-01 - 17 0.105233D-01 0.125980D-01 - 18 -0.469574D-02 -0.672628D-02 0.118611D-01 - 19 -0.668438D-02 -0.465157D-02 0.983054D-02 0.118633D-01 - 20 -0.419723D-02 -0.626834D-02 -0.465535D-02 -0.672647D-02 0.125919D-01 - 21 -0.618587D-02 -0.419363D-02 -0.668590D-02 -0.469366D-02 0.105208D-01 - 21 - 21 0.125130D-01 - Leave Link 716 at Wed May 22 09:26:44 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.000037139 RMS 0.000016417 - Search for a local minimum. - Step number 1 out of a maximum of 2 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- 0.00039 0.00608 0.05588 0.05657 0.10116 - Eigenvalues --- 0.10499 0.11868 0.13648 0.16104 0.31563 - Eigenvalues --- 0.33483 0.34033 0.35351 0.36674 0.36948 - Angle between quadratic step and forces= 80.97 degrees. - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.00053146 RMS(Int)= 0.00000022 - Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000003 - ITry= 1 IFail=0 DXMaxC= 1.39D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.80492 -0.00002 0.00000 -0.00005 -0.00005 2.80487 - R2 2.06020 -0.00002 0.00000 -0.00003 -0.00003 2.06017 - R3 2.07428 -0.00003 0.00000 -0.00011 -0.00011 2.07417 - R4 2.06018 -0.00001 0.00000 -0.00002 -0.00002 2.06017 - R5 2.03895 -0.00004 0.00000 -0.00010 -0.00010 2.03885 - R6 2.03894 -0.00003 0.00000 -0.00008 -0.00008 2.03885 - A1 1.94832 0.00000 0.00000 0.00002 0.00002 1.94834 - A2 1.95172 0.00000 0.00000 0.00007 0.00007 1.95179 - A3 1.94837 0.00000 0.00000 -0.00003 -0.00003 1.94834 - A4 1.86061 0.00001 0.00000 0.00012 0.00012 1.86074 - A5 1.88933 -0.00001 0.00000 -0.00021 -0.00021 1.88912 - A6 1.86073 -0.00000 0.00000 0.00001 0.00001 1.86074 - A7 2.10784 0.00001 0.00000 0.00003 0.00003 2.10787 - A8 2.10807 -0.00002 0.00000 -0.00020 -0.00020 2.10787 - A9 2.05335 0.00001 0.00000 0.00007 0.00007 2.05342 - D1 0.60234 0.00001 0.00000 0.00169 0.00169 0.60404 - D2 -2.72191 0.00001 0.00000 0.00102 0.00102 -2.72089 - D3 -1.48051 -0.00000 0.00000 0.00147 0.00147 -1.47904 - D4 1.47842 -0.00001 0.00000 0.00080 0.00080 1.47922 - D5 2.71964 -0.00000 0.00000 0.00143 0.00143 2.72106 - D6 -0.60462 -0.00001 0.00000 0.00075 0.00075 -0.60387 - Item Value Threshold Converged? - Maximum Force 0.000037 0.000450 YES - RMS Force 0.000016 0.000300 YES - Maximum Displacement 0.001389 0.001800 YES - RMS Displacement 0.000531 0.001200 YES - Predicted change in Energy=-1.815676D-08 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4843 -DE/DX = 0.0 ! - ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! - ! R3 R(1,4) 1.0977 -DE/DX = 0.0 ! - ! R4 R(1,5) 1.0902 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.079 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.079 -DE/DX = 0.0 ! - ! A1 A(2,1,3) 111.6305 -DE/DX = 0.0 ! - ! A2 A(2,1,4) 111.8252 -DE/DX = 0.0 ! - ! A3 A(2,1,5) 111.6333 -DE/DX = 0.0 ! - ! A4 A(3,1,4) 106.6053 -DE/DX = 0.0 ! - ! A5 A(3,1,5) 108.2507 -DE/DX = 0.0 ! - ! A6 A(4,1,5) 106.612 -DE/DX = 0.0 ! - ! A7 A(1,2,6) 120.7706 -DE/DX = 0.0 ! - ! A8 A(1,2,7) 120.7837 -DE/DX = 0.0 ! - ! A9 A(6,2,7) 117.6484 -DE/DX = 0.0 ! - ! D1 D(3,1,2,6) 34.5117 -DE/DX = 0.0 ! - ! D2 D(3,1,2,7) -155.9541 -DE/DX = 0.0 ! - ! D3 D(4,1,2,6) -84.827 -DE/DX = 0.0 ! - ! D4 D(4,1,2,7) 84.7072 -DE/DX = 0.0 ! - ! D5 D(5,1,2,6) 155.8238 -DE/DX = 0.0 ! - ! D6 D(5,1,2,7) -34.642 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 22 09:26:44 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l9999.exe) - - ---------------------------------------------------------------------- - - Electric dipole moment (input orientation): - (Debye = 10**-18 statcoulomb cm , SI units = C m) - (au) (Debye) (10**-30 SI) - Tot 0.112348D+00 0.285559D+00 0.952524D+00 - x -0.944752D-01 -0.240132D+00 -0.800994D+00 - y 0.263412D-01 0.669526D-01 0.223330D+00 - z 0.547959D-01 0.139277D+00 0.464579D+00 - - Dipole polarizability, Alpha (input orientation). - (esu units = cm**3 , SI units = C**2 m**2 J**-1) - Alpha(0;0): - (au) (10**-24 esu) (10**-40 SI) - iso 0.249086D+02 0.369107D+01 0.410687D+01 - aniso 0.645554D+01 0.956613D+00 0.106438D+01 - xx 0.287526D+02 0.426069D+01 0.474066D+01 - yx -0.368768D+00 -0.546457D-01 -0.608016D-01 - yy 0.239436D+02 0.354808D+01 0.394777D+01 - zx -0.706736D+00 -0.104728D+00 -0.116525D+00 - zy -0.112156D+01 -0.166198D+00 -0.184921D+00 - zz 0.220296D+02 0.326445D+01 0.363219D+01 - - ---------------------------------------------------------------------- - - Dipole orientation: - 6 -0.56547700 -0.12680668 1.01560493 - 6 0.70346924 0.17199761 -1.46795441 - 1 -2.09923437 1.22811079 1.25265939 - 1 0.74567002 0.18001164 2.59338959 - 1 -1.33705645 -2.02247802 1.25109832 - 1 0.91310413 2.01370181 -2.31737218 - 1 1.71317422 -1.38229865 -2.31761097 - - Electric dipole moment (dipole orientation): - (Debye = 10**-18 statcoulomb cm , SI units = C m) - (au) (Debye) (10**-30 SI) - Tot 0.112348D+00 0.285559D+00 0.952524D+00 - x 0.000000D+00 0.000000D+00 0.000000D+00 - y 0.000000D+00 0.000000D+00 0.000000D+00 - z 0.112348D+00 0.285559D+00 0.952524D+00 - - Dipole polarizability, Alpha (dipole orientation). - (esu units = cm**3 , SI units = C**2 m**2 J**-1) - Alpha(0;0): - (au) (10**-24 esu) (10**-40 SI) - iso 0.249086D+02 0.369107D+01 0.410687D+01 - aniso 0.645554D+01 0.956613D+00 0.106438D+01 - xx 0.229891D+02 0.340663D+01 0.379039D+01 - yx -0.346313D+00 -0.513183D-01 -0.570993D-01 - yy 0.243791D+02 0.361262D+01 0.401958D+01 - zx -0.288581D+01 -0.427633D+00 -0.475805D+00 - zy -0.680036D+00 -0.100771D+00 -0.112123D+00 - zz 0.273575D+02 0.405397D+01 0.451065D+01 - - ---------------------------------------------------------------------- - - Test job not archived. - 1\1\GINC-C0165\Freq\UM062X\CC-pVTZ\C2H5(2)\HARMS.N\22-May-2019\0\\#P G - eom=AllCheck Guess=TCheck SCRF=Check Test GenChk UM062X/CC-pVTZ Freq\\ - Gaussian input prepared by ASE\\0,2\C,-0.6178369597,0.0217273663,0.026 - 2244642\C,0.8606129626,-0.0451433662,-0.0871760529\H,-1.0541548452,0.6 - 34075999,-0.7632127417\H,-0.9343841109,0.4657975645,0.9788334241\H,-1. - 0698025756,-0.9692446671,-0.0211449721\H,1.4259623653,0.8027463027,-0. - 4416257759\H,1.4100493951,-0.8718582168,0.3356865344\\Version=EM64L-G1 - 6RevA.03\State=2-A\HF=-79.135326\S2=0.755219\S2-1=0.\S2A=0.750021\RMSD - =1.673e-09\RMSF=2.069e-05\ZeroPoint=0.0596039\Thermal=0.0635714\Dipole - =-0.0944752,0.0263412,0.0547959\DipoleDeriv=0.0026596,0.0032428,0.0064 - 068,0.0234508,0.0425452,0.0290722,0.0502354,0.0286312,0.0920277,0.1073 - 251,-0.0075678,-0.0159862,-0.0115896,0.0153305,-0.1727528,-0.0248984,- - 0.1726401,-0.2770714,-0.0097727,0.038199,-0.0385853,0.0458553,0.012290 - 4,0.0794809,-0.0735971,0.0824204,-0.0261528,-0.0137188,0.0217977,0.045 - 1262,0.0334912,0.0472331,-0.0709119,0.07032,-0.0711455,-0.0718583,-0.0 - 119983,-0.0553486,0.0034585,-0.0869893,-0.0876183,-0.0050213,-0.013462 - 8,-0.0074743,0.0760243,-0.0380968,-0.0325608,0.0147692,-0.05812,-0.019 - 7951,0.0667762,0.0216108,0.0633058,0.1092621,-0.0363981,0.0322377,-0.0 - 151891,0.0539016,-0.0099857,0.0733567,-0.030208,0.0769025,0.0977685\Po - lar=28.7525573,-0.3687676,23.9436232,-0.7067364,-1.1215621,22.0295752\ - Quadrupole=0.0606683,0.3689429,-0.4296113,0.0393993,0.0743501,-0.47338 - 25\PG=C01 [X(C2H5)]\NImag=0\\0.49626918,0.00902130,0.55854446,0.017908 - 57,-0.02994689,0.50825741,-0.24665132,0.00633549,0.01028926,0.55827995 - ,0.00821598,-0.07951014,0.01790406,-0.00693116,0.53351855,0.01443532,0 - .01786261,-0.04895719,-0.01649145,-0.22322691,0.15582443,-0.08575425,0 - .05534175,-0.07800138,-0.01541836,0.02268956,-0.02159693,0.09651434,0. - 05460014,-0.13284380,0.11097942,0.00308105,-0.00120069,-0.00011806,-0. - 06485741,0.13952664,-0.07770280,0.11181530,-0.18690060,0.00245253,-0.0 - 0373347,0.00401531,0.08238176,-0.12177000,0.20250182,-0.05719368,0.029 - 93926,0.06435488,-0.01786347,0.01148284,0.02445391,0.00350259,-0.00532 - 290,-0.01044087,0.06936865,0.02438872,-0.08372989,-0.08836720,0.003745 - 41,0.00033420,0.00053272,-0.00528934,0.00743240,0.01665259,-0.03099442 - ,0.08918662,0.05236823,-0.08824988,-0.23213383,0.00772431,0.00069342,0 - .00178085,0.00576079,-0.01017251,-0.02222567,-0.06641423,0.09874938,0. - 25511074,-0.08871497,-0.09821332,-0.00874810,-0.01597437,-0.03084247,0 - .00323743,0.00477830,0.01194498,0.00240427,0.00363923,0.00775073,-0.00 - 027496,0.09986431,-0.09747911,-0.27107196,-0.00873663,0.00017345,0.004 - 23374,0.00040238,-0.00619476,-0.01477642,-0.00216417,-0.00477753,-0.01 - 305348,-0.00072211,0.10785746,0.29285701,-0.00913303,-0.00957315,-0.04 - 567418,0.00389722,0.00377712,-0.00086053,0.01103322,0.02159512,0.00188 - 680,-0.01121412,-0.02728414,-0.00187605,0.00444672,0.01201670,0.045792 - 28,-0.00916839,-0.02347161,0.00742359,-0.13339694,-0.11844542,0.051821 - 46,0.00163504,0.00007538,-0.00045035,-0.00073336,-0.00006430,0.0005368 - 6,-0.00523211,0.00082858,0.00120080,0.13676617,0.00363325,0.00619329,- - 0.00239685,-0.12032754,-0.23435057,0.09768864,-0.00053715,0.00040306,0 - .00005193,-0.00014163,-0.00052873,-0.00023005,0.00082921,0.00077407,0. - 00007858,0.12879952,0.23894683,-0.00028467,0.00332648,0.00101267,0.050 - 31490,0.09251621,-0.04801536,0.00043109,-0.00116268,0.00056252,-0.0003 - 8652,-0.00081727,0.00011374,-0.00095626,-0.00139118,0.00081043,-0.0553 - 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- - WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL - Job cpu time: 0 days 0 hours 26 minutes 56.5 seconds. - Elapsed time: 0 days 0 hours 1 minutes 21.4 seconds. - File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 32 Scr= 32 - Normal termination of Gaussian 16 at Wed May 22 09:26:44 2019. diff --git a/test/bin/log-files/C_fod.log b/test/bin/log-files/C_fod.log deleted file mode 100644 index 2be903bf..00000000 --- a/test/bin/log-files/C_fod.log +++ /dev/null @@ -1,722 +0,0 @@ - - ***************** - * O R C A * - ***************** - - --- An Ab Initio, DFT and Semiempirical electronic structure package --- - - ####################################################### - # -***- # - # Department of molecular theory and spectroscopy # - # Directorship: Frank Neese # - # Max Planck Institute for Chemical Energy Conversion # - # D-45470 Muelheim/Ruhr # - # Germany # - # # - # All rights reserved # - # -***- # - ####################################################### - - - Program Version 4.0.1 - RELEASE - - - - With contributions from (in alphabetic order): - Daniel Aravena : Magnetic Properties - Michael Atanasov : Ab Initio Ligand Field Theory - Ute Becker : Parallelization - Martin Brehm : Molecular dynamics - Dmytro Bykov : SCF Hessian - Vijay G. Chilkuri : MRCI spin determinant printing - Dipayan Datta : RHF DLPNO-CCSD density - Achintya Kumar Dutta : EOM-CC, STEOM-CC - Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI - Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization - Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods - Lee Huntington : MR-EOM, pCC - Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM - Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density - Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian - Martin Krupicka : AUTO-CI - Dagmar Lenk : GEPOL surface - Dimitrios Liakos : Extrapolation schemes; parallel MDCI - Dimitrios Manganas : ROCIS; embedding schemes - Dimitrios Pantazis : SARC Basis sets - Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS - Peter Pinski : DLPNO-MP2 - Christoph Reimann : Effective Core Potentials - Marius Retegan : Local ZFS, SOC - Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples - Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB - Michael Roemelt : Restricted open shell CIS - Masaaki Saitow : Open-shell DLPNO - Barbara Sandhoefer : DKH picture change effects - Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI - Georgi Stoychev : AutoAux - Boris Wezisla : Elementary symmetry handling - Frank Wennmohs : Technical directorship - - - We gratefully acknowledge several colleagues who have allowed us to - interface, adapt or use parts of their codes: - Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, - C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF - Ed Valeev : LibInt (2-el integral package), F12 methods - Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG - Ulf Ekstrom : XCFun DFT Library - Mihaly Kallay : mrcc (arbitrary order and MRCC methods) - Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) - Jiri Pittner, Ondrej Demel : Mk-CCSD - Frank Weinhold : gennbo (NPA and NBO analysis) - Christopher J. Cramer and Donald G. Truhlar : smd solvation model - - - Your calculation uses the libint2 library for the computation of 2-el integrals - For citations please refer to: http://libint.valeyev.net - - This ORCA versions uses: - CBLAS interface : Fast vector & matrix operations - LAPACKE interface : Fast linear algebra routines - SCALAPACK package : Parallel linear algebra routines - - -Your calculation utilizes the basis: def2-TZVP - F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). - -Your calculation utilizes the auxiliary basis: def2/J - F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). - -================================================================================ - WARNINGS - Please study these warnings very carefully! -================================================================================ - -Warning: TCutStore was < 0. Adjusted to Thresh (uncritical) - -INFO : the flag for use of LIBINT has been found! - -================================================================================ - INPUT FILE -================================================================================ -NAME = C.inp -| 1> # FOD anaylsis for C -| 2> ! FOD -| 3> -| 4> %pal nprocs 4 end -| 5> %scf -| 6> MaxIter 600 -| 7> end -| 8> %base "C_FOD" -| 9> *xyz 0 1 -| 10> C -0.0000050000 0.0000020000 -0.0000030000 -| 11> H 0.4246270000 0.7491130000 0.6632240000 -| 12> H -0.0834320000 -0.9461630000 0.5283600000 -| 13> H 0.6448080000 -0.1243350000 -0.8660860000 -| 14> H -0.9859740000 0.3213700000 -0.3254830000 -| 15> * -| 16> -| 17> ****END OF INPUT**** -================================================================================ - - **************************** - * Single Point Calculation * - **************************** - ---------------------------------- -CARTESIAN COORDINATES (ANGSTROEM) ---------------------------------- - C -0.000005 0.000002 -0.000003 - H 0.424627 0.749113 0.663224 - H -0.083432 -0.946163 0.528360 - H 0.644808 -0.124335 -0.866086 - H -0.985974 0.321370 -0.325483 - ----------------------------- -CARTESIAN COORDINATES (A.U.) ----------------------------- - NO LB ZA FRAG MASS X Y Z - 0 C 6.0000 0 12.011 -0.000009 0.000004 -0.000006 - 1 H 1.0000 0 1.008 0.802429 1.415618 1.253312 - 2 H 1.0000 0 1.008 -0.157664 -1.787989 0.998456 - 3 H 1.0000 0 1.008 1.218511 -0.234959 -1.636665 - 4 H 1.0000 0 1.008 -1.863221 0.607301 -0.615074 - --------------------------------- -INTERNAL COORDINATES (ANGSTROEM) --------------------------------- - C 0 0 0 0.000000000000 0.00000000 0.00000000 - H 1 0 0 1.086899111819 0.00000000 0.00000000 - H 1 2 0 1.086901895906 109.47119701 0.00000000 - H 1 2 3 1.086896157610 109.46923776 240.00283246 - H 1 2 3 1.086899025110 109.47212672 120.00042091 - ---------------------------- -INTERNAL COORDINATES (A.U.) ---------------------------- - C 0 0 0 0.000000000000 0.00000000 0.00000000 - H 1 0 0 2.053941656541 0.00000000 0.00000000 - H 1 2 0 2.053946917701 109.47119701 0.00000000 - H 1 2 3 2.053936073894 109.46923776 240.00283246 - H 1 2 3 2.053941492684 109.47212672 120.00042091 - ---------------------- -BASIS SET INFORMATION ---------------------- -There are 2 groups of distinct atoms - - Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} - Group 2 Type H : 5s1p contracted to 3s1p pattern {311/1} - -Atom 0C basis set group => 1 -Atom 1H basis set group => 2 -Atom 2H basis set group => 2 -Atom 3H basis set group => 2 -Atom 4H basis set group => 2 -------------------------------- -AUXILIARY BASIS SET INFORMATION -------------------------------- -There are 2 groups of distinct atoms - - Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} - Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} - -Atom 0C basis set group => 1 -Atom 1H basis set group => 2 -Atom 2H basis set group => 2 -Atom 3H basis set group => 2 -Atom 4H basis set group => 2 - - - ************************************************************ - * Program running with 4 parallel MPI-processes * - * working on a common directory * - ************************************************************ ------------------------------------------------------------------------------- - ORCA GTO INTEGRAL CALCULATION - -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------- - - BASIS SET STATISTICS AND STARTUP INFO - -Gaussian basis set: - # of primitive gaussian shells ... 44 - # of primitive gaussian functions ... 78 - # of contracted shells ... 27 - # of contracted basis functions ... 55 - Highest angular momentum ... 3 - Maximum contraction depth ... 6 -Auxiliary gaussian basis set: - # of primitive gaussian shells ... 56 - # of primitive gaussian functions ... 134 - # of contracted shells ... 35 - # of contracted aux-basis functions ... 93 - Highest angular momentum ... 4 - Maximum contraction depth ... 7 -Ratio of auxiliary to basis functions ... 1.69 -Integral package used ... LIBINT - One Electron integrals ... done - Ordering auxiliary basis shells ... done - Integral threshhold Thresh ... 2.500e-11 - Primitive cut-off TCut ... 2.500e-12 - Pre-screening matrix ... done - Shell pair data ... - Ordering of the shell pairs ... done ( 0.000 sec) 378 of 378 pairs - Determination of significant pairs ... done ( 0.000 sec) - Creation of shell pair data ... done ( 0.000 sec) - Storage of shell pair data ... done ( 0.001 sec) - Shell pair data done in ( 0.001 sec) - Computing two index integrals ... done - Cholesky decomposition of the V-matrix ... done - - -Timings: - Total evaluation time ... 0.160 sec ( 0.003 min) - One electron matrix time ... 0.008 sec ( 0.000 min) = 5.1% - Schwartz matrix evaluation time ... 0.125 sec ( 0.002 min) = 78.2% - Two index repulsion integral time ... 0.003 sec ( 0.000 min) = 2.1% - Cholesky decomposition of V ... 0.001 sec ( 0.000 min) = 0.5% - Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% - - - - ************************************************************ - * Program running with 4 parallel MPI-processes * - * working on a common directory * - ************************************************************ -------------------------------------------------------------------------------- - ORCA SCF -------------------------------------------------------------------------------- - ------------- -SCF SETTINGS ------------- -Hamiltonian: - Density Functional Method .... DFT(GTOs) - Exchange Functional Exchange .... TPSS - Correlation Functional Correlation .... TPSS - LDA part of GGA corr. LDAOpt .... PW91-LDA - Gradients option PostSCFGGA .... off - NL short-range parameter .... 5.000000 - RI-approximation to the Coulomb term is turned on - Number of auxiliary basis functions .... 93 - - -General Settings: - Integral files IntName .... C_FOD - Hartree-Fock type HFTyp .... RHF - Total Charge Charge .... 0 - Multiplicity Mult .... 1 - Number of Electrons NEL .... 10 - Basis Dimension Dim .... 55 - Nuclear Repulsion ENuc .... 13.4737207173 Eh - -Convergence Acceleration: - DIIS CNVDIIS .... on - Start iteration DIISMaxIt .... 12 - Startup error DIISStart .... 0.200000 - # of expansion vecs DIISMaxEq .... 5 - Bias factor DIISBfac .... 1.050 - Max. coefficient DIISMaxC .... 10.000 - Newton-Raphson CNVNR .... off - SOSCF CNVSOSCF .... on - Start iteration SOSCFMaxIt .... 150 - Startup grad/error SOSCFStart .... 0.003300 - Level Shifting CNVShift .... on - Level shift para. LevelShift .... 0.2500 - Turn off err/grad. ShiftErr .... 0.0010 - Zerner damping CNVZerner .... off - Static damping CNVDamp .... on - Fraction old density DampFac .... 0.7000 - Max. Damping (<1) DampMax .... 0.9800 - Min. Damping (>=0) DampMin .... 0.0000 - Turn off err/grad. DampErr .... 0.1000 - Fernandez-Rico CNVRico .... off - -SCF Procedure: - Maximum # iterations MaxIter .... 600 - SCF integral mode SCFMode .... Direct - Integral package .... LIBINT - Reset frequeny DirectResetFreq .... 20 - Integral Threshold Thresh .... 2.500e-11 Eh - Primitive CutOff TCut .... 2.500e-12 Eh - -Convergence Tolerance: - Convergence Check Mode ConvCheckMode .... Total+1el-Energy - Convergence forced ConvForced .... 0 - Energy Change TolE .... 1.000e-08 Eh - 1-El. energy change .... 1.000e-05 Eh - Orbital Gradient TolG .... 1.000e-05 - Orbital Rotation angle TolX .... 1.000e-05 - DIIS Error TolErr .... 5.000e-07 - - -Diagonalization of the overlap matrix: -Smallest eigenvalue ... 1.432e-03 -Time for diagonalization ... 0.001 sec -Threshold for overlap eigenvalues ... 1.000e-08 -Number of eigenvalues below threshold ... 0 -Time for construction of square roots ... 0.001 sec -Total time needed ... 0.003 sec - -------------------- -DFT GRID GENERATION -------------------- - -General Integration Accuracy IntAcc ... 4.340 -Radial Grid Type RadialGrid ... Gauss-Chebyshev -Angular Grid (max. acc.) AngularGrid ... Lebedev-110 -Angular grid pruning method GridPruning ... 3 (G Style) -Weight generation scheme WeightScheme... Becke -Basis function cutoff BFCut ... 1.0000e-11 -Integration weight cutoff WCut ... 1.0000e-14 -Grids for H and He will be reduced by one unit - -# of grid points (after initial pruning) ... 4832 ( 0.0 sec) -# of grid points (after weights+screening) ... 4731 ( 0.0 sec) -nearest neighbour list constructed ... 0.0 sec -Grid point re-assignment to atoms done ... 0.0 sec -Grid point division into batches done ... 0.0 sec -Reduced shell lists constructed in 0.0 sec - -Total number of grid points ... 4731 -Total number of batches ... 77 -Average number of points per batch ... 61 -Average number of grid points per atom ... 946 -Average number of shells per batch ... 24.05 (89.07%) -Average number of basis functions per batch ... 49.57 (90.13%) -Average number of large shells per batch ... 22.81 (94.85%) -Average number of large basis fcns per batch ... 46.90 (94.62%) -Maximum spatial batch extension ... 20.77, 17.47, 18.73 au -Average spatial batch extension ... 1.48, 1.31, 1.26 au - -Time for grid setup = 0.344 sec - ------------------------------- -INITIAL GUESS: MODEL POTENTIAL ------------------------------- -Loading Hartree-Fock densities ... done -Calculating cut-offs ... done -Setting up the integral package ... done -Initializing the effective Hamiltonian ... done -Starting the Coulomb interaction ... done ( 0.0 sec) -Reading the grid ... done -Mapping shells ... done -Starting the XC term evaluation ... done ( 0.0 sec) - promolecular density results - # of electrons = 9.998076345 - EX = -6.269388372 - EC = -0.294741607 - EX+EC = -6.564129979 -Transforming the Hamiltonian ... done ( 0.0 sec) -Diagonalizing the Hamiltonian ... done ( 0.0 sec) -Back transforming the eigenvectors ... done ( 0.0 sec) -Now organizing SCF variables ... done - ------------------ - INITIAL GUESS DONE ( 0.5 sec) - ------------------ - -Warning: Fractional occupation numbers cannot be used with CNVRico or SOSCF - --------------- -SCF ITERATIONS --------------- -ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp - *** Starting incremental Fock matrix formation *** - 0 -40.4606867064 0.000000000000 0.04157870 0.00219243 0.2193864 0.7000 - 1 -40.5000975028 -0.039410796365 0.02453650 0.00155381 0.1063452 0.7000 - ***Turning on DIIS*** - 2 -40.5143442670 -0.014246764279 0.03346396 0.00236636 0.0316498 0.0000 - 3 -40.5323470864 -0.018002819395 0.01608228 0.00105423 0.0686162 0.0000 - 4 -40.5397064818 -0.007359395337 0.00408671 0.00038012 0.0176883 0.0000 - 5 -40.5402390001 -0.000532518351 0.00161906 0.00014123 0.0042244 0.0000 - 6 -40.5402738889 -0.000034888764 0.00099059 0.00008180 0.0009816 0.0000 - 7 -40.5402767908 -0.000002901946 0.00004787 0.00000287 0.0001416 0.0000 - 8 -40.5402768250 -0.000000034146 0.00000384 0.00000015 0.0000047 0.0000 - **** Energy Check signals convergence **** -Fermi smearing:E(HOMO(Eh)) = -0.354501 MUE = -0.147338 gap= 10.816 eV - -N_FOD = 0.000025 - - ***************************************************** - * SUCCESS * - * SCF CONVERGED AFTER 9 CYCLES * - ***************************************************** - -Setting up the final grid: - -General Integration Accuracy IntAcc ... 4.670 -Radial Grid Type RadialGrid ... Gauss-Chebyshev -Angular Grid (max. acc.) AngularGrid ... Lebedev-302 -Angular grid pruning method GridPruning ... 3 (G Style) -Weight generation scheme WeightScheme... Becke -Basis function cutoff BFCut ... 1.0000e-11 -Integration weight cutoff WCut ... 1.0000e-14 -Grids for H and He will be reduced by one unit - -# of grid points (after initial pruning) ... 19788 ( 0.0 sec) -# of grid points (after weights+screening) ... 19301 ( 0.0 sec) -nearest neighbour list constructed ... 0.0 sec -Grid point re-assignment to atoms done ... 0.0 sec -Grid point division into batches done ... 0.1 sec -Reduced shell lists constructed in 0.1 sec - -Total number of grid points ... 19301 -Total number of batches ... 304 -Average number of points per batch ... 63 -Average number of grid points per atom ... 3860 -Average number of shells per batch ... 22.96 (85.04%) -Average number of basis functions per batch ... 46.94 (85.34%) -Average number of large shells per batch ... 21.43 (93.33%) -Average number of large basis fcns per batch ... 44.00 (93.75%) -Maximum spatial batch extension ... 20.64, 15.00, 17.77 au -Average spatial batch extension ... 0.85, 0.75, 0.79 au - -Final grid set up in 0.3 sec -Final integration ... done ( 0.3 sec) -Change in XC energy ... 0.000026194 -Integrated number of electrons ... 10.000003463 -Previous integrated no of electrons ... 9.999707728 - ----------------- -TOTAL SCF ENERGY ----------------- - -Total Energy : -40.54025063 Eh -1103.15630 eV - -Components: -Nuclear Repulsion : 13.47372072 Eh 366.63858 eV -Electronic Energy : -54.01397135 Eh -1469.79488 eV -One Electron Energy: -79.91587890 Eh -2174.62162 eV -Two Electron Energy: 25.90190755 Eh 704.82674 eV - -Virial components: -Potential Energy : -80.85841128 Eh -2200.26923 eV -Kinetic Energy : 40.31816065 Eh 1097.11293 eV -Virial Ratio : 2.00550844 - - -DFT components: -N(Alpha) : 5.000001731609 electrons -N(Beta) : 5.000001731609 electrons -N(Total) : 10.000003463219 electrons -E(X) : -6.626566114784 Eh -E(C) : -0.300412139181 Eh -E(XC) : -6.926978253965 Eh - ---------------- -SCF CONVERGENCE ---------------- - - Last Energy change ... 4.0783e-10 Tolerance : 1.0000e-08 - Last MAX-Density change ... 3.3474e-07 Tolerance : 1.0000e-07 - Last RMS-Density change ... 1.8417e-08 Tolerance : 5.0000e-09 - Last DIIS Error ... 4.9775e-07 Tolerance : 5.0000e-07 - - **** THE GBW FILE WAS UPDATED (C_FOD.gbw) **** - **** DENSITY FILE WAS UPDATED (C_FOD.scfp.tmp) **** - **** ENERGY FILE WAS UPDATED (C_FOD.en.tmp) **** ----------------- -ORBITAL ENERGIES ----------------- - - NO OCC E(Eh) E(eV) - 0 2.0000 -9.968819 -271.2654 - 1 2.0000 -0.643750 -17.5173 - 2 2.0000 -0.354655 -9.6507 - 3 2.0000 -0.354560 -9.6481 - 4 2.0000 -0.354501 -9.6465 - 5 0.0000 0.042983 1.1696 - 6 0.0000 0.114517 3.1162 - 7 0.0000 0.115526 3.1436 - 8 0.0000 0.116636 3.1738 - 9 0.0000 0.187179 5.0934 - 10 0.0000 0.190459 5.1827 - 11 0.0000 0.192431 5.2363 - 12 0.0000 0.385583 10.4923 - 13 0.0000 0.451340 12.2816 - 14 0.0000 0.451656 12.2902 - 15 0.0000 0.452464 12.3122 - 16 0.0000 0.505521 13.7559 - 17 0.0000 0.573255 15.5991 - 18 0.0000 0.574012 15.6197 - 19 0.0000 0.907855 24.7040 - 20 0.0000 0.909571 24.7507 - 21 0.0000 0.910477 24.7754 - 22 0.0000 1.457083 39.6492 - 23 0.0000 1.458058 39.6758 - 24 0.0000 1.458906 39.6989 - 25 0.0000 1.462678 39.8015 - 26 0.0000 1.524798 41.4919 - 27 0.0000 1.525105 41.5002 - 28 0.0000 1.525249 41.5041 - 29 0.0000 1.965525 53.4846 - 30 0.0000 1.984520 54.0015 - 31 0.0000 1.985353 54.0242 - 32 0.0000 1.985527 54.0289 - 33 0.0000 2.259701 61.4896 - 34 0.0000 2.259767 61.4914 - 35 0.0000 2.260687 61.5164 - 36 0.0000 2.416516 65.7568 - 37 0.0000 2.418386 65.8076 - 38 0.0000 2.572454 70.0000 - 39 0.0000 2.574267 70.0494 - 40 0.0000 2.574808 70.0641 - 41 0.0000 2.948206 80.2248 - 42 0.0000 2.949139 80.2501 - 43 0.0000 3.011327 81.9424 - 44 0.0000 3.373339 91.7932 - 45 0.0000 3.373595 91.8002 - 46 0.0000 3.374944 91.8369 - 47 0.0000 3.506043 95.4043 - 48 0.0000 3.509876 95.5086 - 49 0.0000 3.510886 95.5361 - 50 0.0000 4.271385 116.2303 - 51 0.0000 4.273610 116.2908 - 52 0.0000 4.275354 116.3383 - 53 0.0000 4.577009 124.5467 - 54 0.0000 22.147393 602.6612 - - ******************************** - * MULLIKEN POPULATION ANALYSIS * - ******************************** - ------------------------------------------- -FOD BASED MULLIKEN REDUCED ORBITAL CHARGES ------------------------------------------- - 0 C s : -0.000023 s : -0.000023 - pz : 0.000002 p : 0.000007 - px : 0.000002 - py : 0.000002 - dz2 : 0.000000 d : 0.000000 - dxz : 0.000000 - dyz : 0.000000 - dx2y2 : 0.000000 - dxy : 0.000000 - f0 : 0.000000 f : 0.000000 - f+1 : 0.000000 - f-1 : 0.000000 - f+2 : 0.000000 - f-2 : 0.000000 - f+3 : 0.000000 - f-3 : 0.000000 - 1 H s : 0.000010 s : 0.000010 - pz : 0.000000 p : 0.000000 - px : 0.000000 - py : 0.000000 - 2 H s : 0.000010 s : 0.000010 - pz : 0.000000 p : 0.000000 - px : 0.000000 - py : 0.000000 - 3 H s : 0.000010 s : 0.000010 - pz : 0.000000 p : 0.000000 - px : 0.000000 - py : 0.000000 - 4 H s : 0.000010 s : 0.000010 - pz : 0.000000 p : 0.000000 - px : 0.000000 - py : 0.000000 - - - ******************************* - * LOEWDIN POPULATION ANALYSIS * - ******************************* - ----------------------- -LOEWDIN ATOMIC CHARGES ----------------------- - 0 C : -0.399101 - 1 H : 0.100049 - 2 H : 0.099839 - 3 H : 0.099803 - 4 H : 0.099410 - -------------------------------- -LOEWDIN REDUCED ORBITAL CHARGES -------------------------------- - 0 C s : 2.895246 s : 2.895246 - pz : 1.122545 p : 3.368354 - px : 1.123086 - py : 1.122723 - dz2 : 0.011046 d : 0.122466 - dxz : 0.032751 - dyz : 0.034257 - dx2y2 : 0.030337 - dxy : 0.014075 - f0 : 0.002278 f : 0.013036 - f+1 : 0.002499 - f-1 : 0.000935 - f+2 : 0.001979 - f-2 : 0.001452 - f+3 : 0.001665 - f-3 : 0.002227 - 1 H s : 0.836982 s : 0.836982 - pz : 0.021844 p : 0.062969 - px : 0.016986 - py : 0.024139 - 2 H s : 0.837209 s : 0.837209 - pz : 0.018827 p : 0.062952 - px : 0.013740 - py : 0.030385 - 3 H s : 0.837206 s : 0.837206 - pz : 0.027672 p : 0.062991 - px : 0.021430 - py : 0.013889 - 4 H s : 0.837641 s : 0.837641 - pz : 0.015579 p : 0.062949 - px : 0.031845 - py : 0.015525 - - - ***************************** - * MAYER POPULATION ANALYSIS * - ***************************** - - NA - Mulliken gross atomic population - ZA - Total nuclear charge - QA - Mulliken gross atomic charge - VA - Mayer's total valence - BVA - Mayer's bonded valence - FA - Mayer's free valence - - ATOM NA ZA QA VA BVA FA - 0 C 6.4955 6.0000 -0.4955 3.9101 3.9101 -0.0000 - 1 H 0.8713 1.0000 0.1287 0.9694 0.9694 0.0000 - 2 H 0.8755 1.0000 0.1245 0.9711 0.9710 0.0000 - 3 H 0.8747 1.0000 0.1253 0.9694 0.9694 0.0000 - 4 H 0.8830 1.0000 0.1170 0.9732 0.9731 0.0000 - - Mayer bond orders larger than 0.1 -B( 0-C , 1-H ) : 0.9774 B( 0-C , 2-H ) : 0.9776 B( 0-C , 3-H ) : 0.9770 -B( 0-C , 4-H ) : 0.9782 - -------- -TIMINGS -------- - -Total SCF time: 0 days 0 hours 0 min 6 sec - -Total time .... 6.553 sec -Sum of individual times .... 6.369 sec ( 97.2%) - -Fock matrix formation .... 5.611 sec ( 85.6%) - Split-RI-J .... 0.967 sec ( 17.2% of F) - XC integration .... 2.923 sec ( 52.1% of F) - Basis function eval. .... 0.035 sec ( 1.2% of XC) - Density eval. .... 0.322 sec ( 11.0% of XC) - XC-Functional eval. .... 0.226 sec ( 7.7% of XC) - XC-Potential eval. .... 0.077 sec ( 2.6% of XC) -Diagonalization .... 0.010 sec ( 0.2%) -Density matrix formation .... 0.018 sec ( 0.3%) -Population analysis .... 0.003 sec ( 0.0%) -Initial guess .... 0.113 sec ( 1.7%) -Orbital Transformation .... 0.000 sec ( 0.0%) -Orbital Orthonormalization .... 0.000 sec ( 0.0%) -DIIS solution .... 0.009 sec ( 0.1%) -Grid generation .... 0.604 sec ( 9.2%) - -------------------------- -------------------- -FINAL SINGLE POINT ENERGY -40.540250630928 -------------------------- -------------------- - - - *************************************** - * ORCA property calculations * - *************************************** - - --------------------- - Active property flags - --------------------- - (+) Dipole Moment - - ------------------------------------------------------------------------------- - ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------- - -Dipole Moment Calculation ... on -Quadrupole Moment Calculation ... off -Polarizability Calculation ... off -GBWName ... C_FOD.gbw -Electron density file ... C_FOD.scfp.tmp -The origin for moment calculation is the CENTER OF MASS = (-0.000004, 0.000001 -0.000002) - -------------- -DIPOLE MOMENT -------------- - X Y Z -Electronic contribution: -0.00391 -0.00044 -0.00286 -Nuclear contribution : 0.00003 -0.00002 0.00002 - ----------------------------------------- -Total Dipole Moment : -0.00387 -0.00046 -0.00284 - ----------------------------------------- -Magnitude (a.u.) : 0.00483 -Magnitude (Debye) : 0.01226 - - -Timings for individual modules: - -Sum of individual times ... 7.069 sec (= 0.118 min) -GTO integral calculation ... 0.329 sec (= 0.005 min) 4.7 % -SCF iterations ... 6.740 sec (= 0.112 min) 95.3 % - ****ORCA TERMINATED NORMALLY**** -TOTAL RUN TIME: 0 days 0 hours 0 minutes 7 seconds 363 msec diff --git a/test/bin/log-files/OO_0.log b/test/bin/log-files/OO_0.log deleted file mode 100644 index 4a6925d8..00000000 --- a/test/bin/log-files/OO_0.log +++ /dev/null @@ -1,4954 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /shared/centos7/gaussian/g16/l1.exe "/scratch/harms.n/gauss_scrdir/Gau-18416.inp" -scrdir="/scratch/harms.n/gauss_scrdir/" - Entering Link 1 = /shared/centos7/gaussian/g16/l1.exe PID= 18417. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, - Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision A.03, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. - - ****************************************** - Gaussian 16: EM64L-G16RevA.03 25-Dec-2016 - 23-May-2019 - ****************************************** - %nprocshared=20 - Will use up to 20 processors via shared memory. - %mem=5GB - ---------------------------------------------------------------------- - #p m062x/cc-pVTZ opt=(calcfc,maxcycles=900) freq IOP(7/33=1,2/16=3) sc - f=(maxcycle=900) - ---------------------------------------------------------------------- - 1/6=900,10=4,18=20,19=15,26=3,38=1/1,3; - 2/9=110,12=2,16=3,17=6,18=5,40=1/2; - 3/5=16,6=1,11=2,25=1,30=1,71=2,74=-55,140=1/1,2,3; - 4//1; - 5/5=2,7=900,38=5/2; - 8/6=4,10=90,11=11/1; - 11/6=1,8=1,9=11,15=111,16=1/1,2,10; - 10/6=1,13=1/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/10=1,18=20,25=1,33=1/1,2,3,16; - 1/6=900,10=4,18=20,19=15,26=3/3(2); - 2/9=110,16=3/2; - 99//99; - 2/9=110,16=3/2; - 3/5=16,6=1,11=2,25=1,30=1,71=1,74=-55/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=900,38=5/2; - 7/33=1/1,2,3,16; - 1/6=900,18=20,19=15,26=3/3(-5); - 2/9=110,16=3/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Thu May 23 00:26:36 2019, MaxMem= 671088640 cpu: 31.5 elap: 1.7 - (Enter /shared/centos7/gaussian/g16/l101.exe) - ------------------------------ - Gaussian input prepared by ASE - ------------------------------ - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - O -0.48158 0.4486 -0.01618 - O 0.56219 -0.33641 -0.01903 - H -1.24948 -0.17454 0.05783 - H 0.84099 -0.36609 0.93392 - - ITRead= 0 0 0 0 - MicOpt= -1 -1 -1 -1 - NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 - IAtWgt= 16 16 1 1 - AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250 - NucSpn= 0 0 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 - AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000 - Leave Link 101 at Thu May 23 00:26:36 2019, MaxMem= 671088640 cpu: 3.7 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.306 calculate D2E/DX2 analytically ! - ! R2 R(1,3) 0.9917 calculate D2E/DX2 analytically ! - ! R3 R(2,4) 0.9933 calculate D2E/DX2 analytically ! - ! A1 A(2,1,3) 103.9645 calculate D2E/DX2 analytically ! - ! A2 A(1,2,4) 103.8963 calculate D2E/DX2 analytically ! - ! D1 D(3,1,2,4) -94.1999 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 100 maximum allowed number of steps= 100. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 00:26:36 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.481575 0.448603 -0.016184 - 2 8 0 0.562193 -0.336409 -0.019035 - 3 1 0 -1.249480 -0.174538 0.057833 - 4 1 0 0.840985 -0.366087 0.933924 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 - 1 O 0.000000 - 2 O 1.306026 0.000000 - 3 H 0.991696 1.820514 0.000000 - 4 H 1.820877 0.993346 2.274703 0.000000 - Stoichiometry H2O2 - Framework group C1[X(H2O2)] - Deg. of freedom 6 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.644273 0.101242 -0.079637 - 2 8 0 0.644312 -0.111024 -0.065758 - 3 1 0 -0.995138 -0.510683 0.617430 - 4 1 0 0.994827 0.588941 0.545735 - --------------------------------------------------------------------- - Rotational constants (GHZ): 296.0607213 31.2494667 31.1027255 - Leave Link 202 at Thu May 23 00:26:36 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 68 were deleted. - There are 100 symmetry adapted cartesian basis functions of A symmetry. - There are 88 symmetry adapted basis functions of A symmetry. - 88 basis functions, 138 primitive gaussians, 100 cartesian basis functions - 9 alpha electrons 9 beta electrons - nuclear repulsion energy 39.3452156178 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 00:26:36 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 88 RedAO= T EigKep= 2.98D-03 NBF= 88 - NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 100 100 100 100 100 MxSgAt= 4 MxSgA2= 4. - Leave Link 302 at Thu May 23 00:26:36 2019, MaxMem= 671088640 cpu: 3.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 00:26:37 2019, MaxMem= 671088640 cpu: 2.9 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l401.exe) - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -151.477356090546 - JPrj=0 DoOrth=F DoCkMO=F. - Leave Link 401 at Thu May 23 00:26:37 2019, MaxMem= 671088640 cpu: 6.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=26188250. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 663396154 LenY= 663385713 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -151.490957826156 - DIIS: error= 3.09D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -151.490957826156 IErMin= 1 ErrMin= 3.09D-02 - ErrMax= 3.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-02 BMatP= 8.63D-02 - IDIUse=3 WtCom= 6.91D-01 WtEn= 3.09D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.353 Goal= None Shift= 0.000 - GapD= 0.353 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=2.67D-03 MaxDP=4.68D-02 OVMax= 8.59D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -151.514252557477 Delta-E= -0.023294731322 Rises=F Damp=T - DIIS: error= 8.61D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -151.514252557477 IErMin= 2 ErrMin= 8.61D-03 - ErrMax= 8.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-03 BMatP= 8.63D-02 - IDIUse=3 WtCom= 9.14D-01 WtEn= 8.61D-02 - Coeff-Com: -0.140D+00 0.114D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.128D+00 0.113D+01 - Gap= 0.425 Goal= None Shift= 0.000 - RMSDP=4.36D-04 MaxDP=6.95D-03 DE=-2.33D-02 OVMax= 4.56D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -151.536189757456 Delta-E= -0.021937199978 Rises=F Damp=F - DIIS: error= 3.28D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -151.536189757456 IErMin= 3 ErrMin= 3.28D-03 - ErrMax= 3.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 9.29D-03 - IDIUse=3 WtCom= 9.67D-01 WtEn= 3.28D-02 - Coeff-Com: -0.977D-01 0.294D+00 0.804D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.945D-01 0.284D+00 0.810D+00 - Gap= 0.418 Goal= None Shift= 0.000 - RMSDP=1.86D-04 MaxDP=2.81D-03 DE=-2.19D-02 OVMax= 6.36D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -151.536890325275 Delta-E= -0.000700567819 Rises=F Damp=F - DIIS: error= 6.10D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -151.536890325275 IErMin= 4 ErrMin= 6.10D-04 - ErrMax= 6.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-05 BMatP= 1.14D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.10D-03 - Coeff-Com: -0.118D-01 0.233D-01 0.191D+00 0.797D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.118D-01 0.232D-01 0.190D+00 0.799D+00 - Gap= 0.419 Goal= None Shift= 0.000 - RMSDP=2.80D-05 MaxDP=3.74D-04 DE=-7.01D-04 OVMax= 9.37D-04 - - Cycle 5 Pass 0 IDiag 1: - E= -151.536910608265 Delta-E= -0.000020282990 Rises=F Damp=F - DIIS: error= 3.24D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -151.536910608265 IErMin= 5 ErrMin= 3.24D-05 - ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-08 BMatP= 3.46D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.235D-02-0.512D-02-0.316D-01-0.112D+00 0.115D+01 - Coeff: 0.235D-02-0.512D-02-0.316D-01-0.112D+00 0.115D+01 - Gap= 0.419 Goal= None Shift= 0.000 - RMSDP=5.09D-06 MaxDP=5.50D-05 DE=-2.03D-05 OVMax= 1.74D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -151.536907781401 Delta-E= 0.000002826865 Rises=F Damp=F - DIIS: error= 1.18D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -151.536907781401 IErMin= 1 ErrMin= 1.18D-05 - ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-08 BMatP= 2.92D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.419 Goal= None Shift= 0.000 - RMSDP=5.09D-06 MaxDP=5.50D-05 DE= 2.83D-06 OVMax= 4.57D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -151.536907798132 Delta-E= -0.000000016731 Rises=F Damp=F - DIIS: error= 1.98D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -151.536907798132 IErMin= 2 ErrMin= 1.98D-06 - ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-10 BMatP= 2.92D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.321D-01 0.103D+01 - Coeff: -0.321D-01 0.103D+01 - Gap= 0.419 Goal= None Shift= 0.000 - RMSDP=3.73D-07 MaxDP=4.11D-06 DE=-1.67D-08 OVMax= 1.64D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -151.536907798516 Delta-E= -0.000000000384 Rises=F Damp=F - DIIS: error= 1.48D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -151.536907798516 IErMin= 3 ErrMin= 1.48D-06 - ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-10 BMatP= 5.17D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.306D-01 0.510D+00 0.521D+00 - Coeff: -0.306D-01 0.510D+00 0.521D+00 - Gap= 0.419 Goal= None Shift= 0.000 - RMSDP=1.16D-07 MaxDP=2.47D-06 DE=-3.84D-10 OVMax= 4.02D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -151.536907798801 Delta-E= -0.000000000285 Rises=F Damp=F - DIIS: error= 2.88D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -151.536907798801 IErMin= 4 ErrMin= 2.88D-07 - ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 4.45D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.159D-02-0.414D-01 0.375D-01 0.101D+01 - Coeff: -0.159D-02-0.414D-01 0.375D-01 0.101D+01 - Gap= 0.419 Goal= None Shift= 0.000 - RMSDP=6.47D-08 MaxDP=7.68D-07 DE=-2.85D-10 OVMax= 3.07D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -151.536907798817 Delta-E= -0.000000000016 Rises=F Damp=F - DIIS: error= 1.48D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -151.536907798817 IErMin= 5 ErrMin= 1.48D-07 - ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-12 BMatP= 1.14D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.321D-02-0.838D-01-0.548D-01 0.457D+00 0.679D+00 - Coeff: 0.321D-02-0.838D-01-0.548D-01 0.457D+00 0.679D+00 - Gap= 0.419 Goal= None Shift= 0.000 - RMSDP=2.40D-08 MaxDP=3.39D-07 DE=-1.56D-11 OVMax= 1.16D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -151.536907798822 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 3.80D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -151.536907798822 IErMin= 6 ErrMin= 3.80D-08 - ErrMax= 3.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-13 BMatP= 4.62D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.807D-03-0.121D-01-0.163D-01-0.222D-01 0.211D+00 0.839D+00 - Coeff: 0.807D-03-0.121D-01-0.163D-01-0.222D-01 0.211D+00 0.839D+00 - Gap= 0.419 Goal= None Shift= 0.000 - RMSDP=7.89D-09 MaxDP=1.00D-07 DE=-5.57D-12 OVMax= 3.86D-07 - - SCF Done: E(RM062X) = -151.536907799 A.U. after 11 cycles - NFock= 11 Conv=0.79D-08 -V/T= 2.0035 - KE= 1.510149070565D+02 PE=-4.373728840692D+02 EE= 9.547585359619D+01 - Leave Link 502 at Thu May 23 00:26:39 2019, MaxMem= 671088640 cpu: 34.6 elap: 1.9 - (Enter /shared/centos7/gaussian/g16/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 88 - NBasis= 88 NAE= 9 NBE= 9 NFC= 0 NFV= 0 - NROrb= 88 NOA= 9 NOB= 9 NVA= 79 NVB= 79 - Leave Link 801 at Thu May 23 00:26:39 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l1101.exe) - Using compressed storage, NAtomX= 4. - Will process 5 centers per pass. - Leave Link 1101 at Thu May 23 00:26:39 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Thu May 23 00:26:39 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 4. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 671088232. - G2DrvN: will do 5 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Thu May 23 00:26:42 2019, MaxMem= 671088640 cpu: 53.1 elap: 2.7 - (Enter /shared/centos7/gaussian/g16/l1002.exe) - Minotr: Closed shell wavefunction. - IDoAtm=1111 - Direct CPHF calculation. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - 1193 words used for storage of precomputed grid. - Keep R1 ints in memory in canonical form, NReq=26121925. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - MDV= 671088640 using IRadAn= 1. - Solving linear equations simultaneously, MaxMat= 0. - There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. - 9 vectors produced by pass 0 Test12= 4.74D-15 6.67D-09 XBig12= 7.09D-02 1.20D-01. - AX will form 9 AO Fock derivatives at one time. - 9 vectors produced by pass 1 Test12= 4.74D-15 6.67D-09 XBig12= 2.11D-03 1.75D-02. - 9 vectors produced by pass 2 Test12= 4.74D-15 6.67D-09 XBig12= 1.93D-04 4.69D-03. - 9 vectors produced by pass 3 Test12= 4.74D-15 6.67D-09 XBig12= 2.03D-06 3.70D-04. - 9 vectors produced by pass 4 Test12= 4.74D-15 6.67D-09 XBig12= 1.49D-08 3.11D-05. - 9 vectors produced by pass 5 Test12= 4.74D-15 6.67D-09 XBig12= 7.66D-11 2.16D-06. - 8 vectors produced by pass 6 Test12= 4.74D-15 6.67D-09 XBig12= 3.48D-13 1.29D-07. - 2 vectors produced by pass 7 Test12= 4.74D-15 6.67D-09 XBig12= 2.11D-15 9.79D-09. - InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 - Solved reduced A of dimension 64 with 9 vectors. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Thu May 23 00:26:45 2019, MaxMem= 671088640 cpu: 62.4 elap: 3.1 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -19.67610 -19.67577 -1.31452 -0.97889 -0.65087 - Alpha occ. eigenvalues -- -0.58954 -0.53442 -0.36631 -0.36106 - Alpha virt. eigenvalues -- 0.05829 0.08006 0.23176 0.41613 0.43306 - Alpha virt. eigenvalues -- 0.54654 0.55652 0.60180 0.63461 0.68452 - Alpha virt. eigenvalues -- 0.69146 0.71198 0.77481 0.83833 0.87845 - Alpha virt. eigenvalues -- 1.10848 1.14337 1.34224 1.41549 1.54532 - Alpha virt. eigenvalues -- 1.55791 1.69058 1.90326 1.94694 1.97573 - Alpha virt. eigenvalues -- 2.04713 2.19524 2.22142 2.23078 2.49753 - Alpha virt. eigenvalues -- 2.72749 3.14930 3.19938 3.29830 3.30493 - Alpha virt. eigenvalues -- 3.37031 3.48490 3.51649 3.65951 3.66058 - Alpha virt. eigenvalues -- 3.69569 3.72090 3.76865 3.79246 3.91135 - Alpha virt. eigenvalues -- 4.05897 4.11132 4.23614 4.36358 4.37585 - Alpha virt. eigenvalues -- 4.52110 4.80078 4.88234 5.03570 5.11753 - Alpha virt. eigenvalues -- 5.14838 5.15340 5.72610 5.95167 6.07932 - Alpha virt. eigenvalues -- 6.26415 6.30093 6.33256 6.34798 6.37390 - Alpha virt. eigenvalues -- 6.43580 6.45165 6.56252 6.58335 6.64946 - Alpha virt. eigenvalues -- 6.82734 6.84526 6.88798 7.21465 7.25379 - Alpha virt. eigenvalues -- 7.67742 7.72679 10.20455 12.00865 - Condensed to atoms (all electrons): - 1 2 3 4 - 1 O 7.971752 0.012871 0.320439 -0.045095 - 2 O 0.012871 7.972290 -0.044983 0.320195 - 3 H 0.320439 -0.044983 0.469823 -0.005239 - 4 H -0.045095 0.320195 -0.005239 0.469761 - Mulliken charges: - 1 - 1 O -0.259966 - 2 O -0.260373 - 3 H 0.259960 - 4 H 0.260379 - Sum of Mulliken charges = -0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.000006 - 2 O 0.000006 - APT charges: - 1 - 1 O -0.463604 - 2 O -0.464105 - 3 H 0.463763 - 4 H 0.463945 - Sum of APT charges = -0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 O 0.000159 - 2 O -0.000159 - Electronic spatial extent (au): = 60.4738 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.0008 Y= 0.1489 Z= 2.2340 Tot= 2.2390 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -10.5436 YY= -11.0310 ZZ= -10.8949 - XY= 2.5827 XZ= -0.1710 YZ= 0.0118 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.2796 YY= -0.2078 ZZ= -0.0717 - XY= 2.5827 XZ= -0.1710 YZ= 0.0118 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -0.0072 YYY= 0.1846 ZZZ= 1.5106 XYY= 0.1989 - XXY= 0.1870 XXZ= 2.8296 XZZ= -0.1977 YZZ= -0.0210 - YYZ= 0.9215 XYZ= 1.4892 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -37.5221 YYYY= -10.8362 ZZZZ= -10.5893 XXXY= 3.0915 - XXXZ= -0.2082 YYYX= 1.8591 YYYZ= 0.0881 ZZZX= -0.2316 - ZZZY= -0.0735 XXYY= -8.1199 XXZZ= -8.0361 YYZZ= -3.1731 - XXYZ= 0.0065 YYXZ= 0.0328 ZZXY= 1.1591 - N-N= 3.934521561777D+01 E-N=-4.373728869560D+02 KE= 1.510149070565D+02 - Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 - Approx polarizability: 15.304 1.307 10.737 -0.081 0.021 10.863 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu May 23 00:26:45 2019, MaxMem= 671088640 cpu: 3.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 7.89D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral second derivatives. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 100 MinDer = 2 MaxDer = 2 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33535012 working-precision words and 528 shell-pairs - PRISM was handed 33535012 working-precision words and 528 shell-pairs - PRISM was handed 33535012 working-precision words and 528 shell-pairs - PRISM was handed 33535012 working-precision words and 528 shell-pairs - PRISM was handed 33535012 working-precision words and 528 shell-pairs - PRISM was handed 33535012 working-precision words and 528 shell-pairs - PRISM was handed 33535012 working-precision words and 528 shell-pairs - PRISM was handed 33535012 working-precision words and 528 shell-pairs - PRISM was handed 33535012 working-precision words and 528 shell-pairs - PRISM was handed 33535012 working-precision words and 528 shell-pairs - PRISM was handed 33535012 working-precision words and 528 shell-pairs - PRISM was handed 33535012 working-precision words and 528 shell-pairs - PRISM was handed 33535012 working-precision words and 528 shell-pairs - PRISM was handed 33535012 working-precision words and 528 shell-pairs - PRISM was handed 33535012 working-precision words and 528 shell-pairs - PRISM was handed 33535012 working-precision words and 528 shell-pairs - PRISM was handed 33535012 working-precision words and 528 shell-pairs - PRISM was handed 33535012 working-precision words and 528 shell-pairs - PRISM was handed 33535012 working-precision words and 528 shell-pairs - PRISM was handed 33535012 working-precision words and 528 shell-pairs - IPart= 19 NShTot= 11 NBatch= 7 AvBLen= 1.6 - IPart= 18 NShTot= 11 NBatch= 7 AvBLen= 1.6 - IPart= 12 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 11 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 8 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 6 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 0 NShTot= 54 NBatch= 43 AvBLen= 1.3 - IPart= 5 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 1 NShTot= 51 NBatch= 41 AvBLen= 1.2 - IPart= 3 NShTot= 34 NBatch= 24 AvBLen= 1.4 - IPart= 10 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 9 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 4 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 7 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 2 NShTot= 36 NBatch= 26 AvBLen= 1.4 - IPart= 17 NShTot= 11 NBatch= 7 AvBLen= 1.6 - IPart= 16 NShTot= 12 NBatch= 8 AvBLen= 1.5 - IPart= 15 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 14 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 13 NShTot= 21 NBatch= 15 AvBLen= 1.4 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 100 MinDer = 2 MaxDer = 2 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33536362 working-precision words and 528 shell-pairs - PRISM was handed 33536362 working-precision words and 528 shell-pairs - PRISM was handed 33536362 working-precision words and 528 shell-pairs - PRISM was handed 33536362 working-precision words and 528 shell-pairs - PRISM was handed 33536362 working-precision words and 528 shell-pairs - PRISM was handed 33536362 working-precision words and 528 shell-pairs - PRISM was handed 33536362 working-precision words and 528 shell-pairs - PRISM was handed 33536362 working-precision words and 528 shell-pairs - PRISM was handed 33536362 working-precision words and 528 shell-pairs - PRISM was handed 33536362 working-precision words and 528 shell-pairs - PRISM was handed 33536362 working-precision words and 528 shell-pairs - PRISM was handed 33536362 working-precision words and 528 shell-pairs - PRISM was handed 33536362 working-precision words and 528 shell-pairs - PRISM was handed 33536362 working-precision words and 528 shell-pairs - PRISM was handed 33536362 working-precision words and 528 shell-pairs - PRISM was handed 33536362 working-precision words and 528 shell-pairs - PRISM was handed 33536362 working-precision words and 528 shell-pairs - PRISM was handed 33536362 working-precision words and 528 shell-pairs - PRISM was handed 33536362 working-precision words and 528 shell-pairs - PRISM was handed 33536362 working-precision words and 528 shell-pairs - IPart= 12 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 19 NShTot= 44 NBatch= 11 AvBLen= 4.0 - IPart= 8 NShTot= 108 NBatch= 27 AvBLen= 4.0 - IPart= 18 NShTot= 44 NBatch= 11 AvBLen= 4.0 - IPart= 6 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 3 NShTot= 136 NBatch= 34 AvBLen= 4.0 - IPart= 11 NShTot= 108 NBatch= 27 AvBLen= 4.0 - IPart= 0 NShTot= 212 NBatch= 53 AvBLen= 4.0 - IPart= 4 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 5 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 7 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 9 NShTot= 108 NBatch= 27 AvBLen= 4.0 - IPart= 2 NShTot= 144 NBatch= 36 AvBLen= 4.0 - IPart= 1 NShTot= 200 NBatch= 50 AvBLen= 4.0 - IPart= 10 NShTot= 108 NBatch= 27 AvBLen= 4.0 - IPart= 14 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 13 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 15 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 16 NShTot= 52 NBatch= 13 AvBLen= 4.0 - IPart= 17 NShTot= 48 NBatch= 12 AvBLen= 4.0 - PrSmSu: NxtVal= 21. - Polarizability after L701: - 1 2 3 - 1 0.000000D+00 - 2 0.000000D+00 0.000000D+00 - 3 0.000000D+00 0.000000D+00 0.000000D+00 - Dipole Derivatives after L701: - 1 2 3 4 5 - 1 -0.461494D+00 -0.285413D+00 0.396728D+00 -0.461394D+00 -0.335884D+00 - 2 -0.799683D-01 -0.431401D+00 0.231462D+00 -0.102075D+00 -0.492084D+00 - 3 0.171282D+00 0.217851D+00 -0.497916D+00 -0.158696D+00 -0.219023D+00 - 6 7 8 9 10 - 1 -0.355625D+00 0.461705D+00 0.290305D+00 -0.324734D+00 0.461183D+00 - 2 -0.232434D+00 0.868145D-01 0.435664D+00 -0.193426D+00 0.952284D-01 - 3 -0.438835D+00 -0.744666D-01 -0.193520D+00 0.493920D+00 0.618806D-01 - 11 12 - 1 0.330992D+00 0.283631D+00 - 2 0.487821D+00 0.194398D+00 - 3 0.194692D+00 0.442832D+00 - Hessian after L701: - 1 2 3 4 5 - 1 0.704806D+00 - 2 0.544612D+00 0.858073D+01 - 3 0.838541D+00 0.141473D+01 0.843927D+01 - 4 0.263748D+01 -0.144867D+01 0.125438D+00 0.693228D+00 - 5 -0.145315D+01 -0.575172D+01 -0.484976D-01 0.431357D+00 0.818805D+01 - 6 0.617106D-01 0.933888D-03 -0.611114D+01 -0.895330D+00 -0.138691D+01 - 7 -0.324272D+01 0.878626D+00 -0.107661D+01 -0.988879D-01 0.104058D-01 - 8 0.833018D+00 -0.297876D+01 -0.149690D+01 0.569360D-01 0.120537D+00 - 9 -0.103515D+01 -0.151247D+01 -0.252380D+01 -0.143894D+00 -0.867558D-01 - 10 -0.995671D-01 0.254281D-01 0.112628D+00 -0.323182D+01 0.101139D+01 - 11 0.755236D-01 0.149746D+00 0.130670D+00 0.960373D+00 -0.255687D+01 - 12 0.134902D+00 0.968089D-01 0.195672D+00 0.913786D+00 0.152216D+01 - 6 7 8 9 10 - 6 0.879408D+01 - 7 -0.115337D+00 0.336263D+01 - 8 -0.120593D+00 -0.881292D+00 0.284928D+01 - 9 0.224268D+00 0.118495D+01 0.160874D+01 0.229602D+01 - 10 0.948956D+00 -0.210195D-01 -0.866222D-02 -0.590337D-02 0.335241D+01 - 11 0.150656D+01 -0.774010D-02 0.894164D-02 -0.950890D-02 -0.102816D+01 - 12 -0.290721D+01 0.699331D-02 0.875756D-02 0.350630D-02 -0.105568D+01 - 11 12 - 11 0.239819D+01 - 12 -0.162773D+01 0.270803D+01 - Leave Link 701 at Thu May 23 00:26:46 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 00:26:46 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 100147. - Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-08 IAcrcy= 12. - PrismS was handed 671028596 working-precision words and 528 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 139656 NTPThr= 100 NPartT= 20 Incr= 69 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33536694 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 8 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33536694 working-precision words and 528 shell-pairs - PrismC: IPart= 12 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33536694 working-precision words and 528 shell-pairs - PrismC was handed 33536694 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 13 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33536694 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 11 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33536694 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 3 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33536694 working-precision words and 528 shell-pairs - PrismC: IPart= 3 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33536694 working-precision words and 528 shell-pairs - PrismC was handed 33536694 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 4 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33536694 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 17 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33536694 working-precision words and 528 shell-pairs - PrismC: IPart= 17 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33536694 working-precision words and 528 shell-pairs - PrismC: IPart= 14 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33536694 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 10 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=22 DoJE=F Cont=F. - PrismC was handed 33536694 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 16 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33536694 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 7 JobTyp=22 DoJE=F Cont=F. - PrismC was handed 33536694 working-precision words and 528 shell-pairs - PrismC: IPart= 7 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33536694 working-precision words and 528 shell-pairs - PrismC was handed 33536694 working-precision words and 528 shell-pairs - PrismC was handed 33536694 working-precision words and 528 shell-pairs - PrismC was handed 33536694 working-precision words and 528 shell-pairs - IPart= 12 NShTot= 6630 NShNF= 6630 NShFF= 0 MinMC= 7 - NShCPU= 6630 NBCPU= 783 AvBCPU= 8.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 6844 NShNF= 6844 NShFF= 0 MinMC= 7 - NShCPU= 6844 NBCPU= 806 AvBCPU= 8.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 6890 NShNF= 6890 NShFF= 0 MinMC= 7 - NShCPU= 6890 NBCPU= 812 AvBCPU= 8.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 7050 NShNF= 7050 NShFF= 0 MinMC= 7 - NShCPU= 7050 NBCPU= 894 AvBCPU= 7.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 7022 NShNF= 7022 NShFF= 0 MinMC= 7 - NShCPU= 7022 NBCPU= 873 AvBCPU= 8.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 7325 NShNF= 7325 NShFF= 0 MinMC= 7 - NShCPU= 7325 NBCPU= 994 AvBCPU= 7.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 7407 NShNF= 7407 NShFF= 0 MinMC= 7 - NShCPU= 7407 NBCPU= 1048 AvBCPU= 7.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 7046 NShNF= 7046 NShFF= 0 MinMC= 7 - NShCPU= 7046 NBCPU= 892 AvBCPU= 7.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 6891 NShNF= 6891 NShFF= 0 MinMC= 7 - NShCPU= 6891 NBCPU= 811 AvBCPU= 8.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 6503 NShNF= 6503 NShFF= 0 MinMC= 7 - NShCPU= 6503 NBCPU= 755 AvBCPU= 8.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 6689 NShNF= 6689 NShFF= 0 MinMC= 7 - NShCPU= 6689 NBCPU= 792 AvBCPU= 8.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 6519 NShNF= 6519 NShFF= 0 MinMC= 7 - NShCPU= 6519 NBCPU= 757 AvBCPU= 8.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 7312 NShNF= 7312 NShFF= 0 MinMC= 7 - NShCPU= 7312 NBCPU= 989 AvBCPU= 7.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 7047 NShNF= 7047 NShFF= 0 MinMC= 7 - NShCPU= 7047 NBCPU= 876 AvBCPU= 8.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 7333 NShNF= 7333 NShFF= 0 MinMC= 7 - NShCPU= 7333 NBCPU= 1018 AvBCPU= 7.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 6677 NShNF= 6677 NShFF= 0 MinMC= 7 - NShCPU= 6677 NBCPU= 794 AvBCPU= 8.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 6498 NShNF= 6498 NShFF= 0 MinMC= 7 - NShCPU= 6498 NBCPU= 743 AvBCPU= 8.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 6670 NShNF= 6670 NShFF= 0 MinMC= 7 - NShCPU= 6670 NBCPU= 792 AvBCPU= 8.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 6505 NShNF= 6505 NShFF= 0 MinMC= 7 - NShCPU= 6505 NBCPU= 746 AvBCPU= 8.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 6900 NShNF= 6900 NShFF= 0 MinMC= 7 - NShCPU= 6900 NBCPU= 813 AvBCPU= 8.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 1381 LenVP= 33536695 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.99 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 5050 LenD1P= 0 GPUOK=F - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 7 4864 of 5380 points in 7 batches and 65 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 16 3320 of 3568 points in 4 batches and 36 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 9 3389 of 3568 points in 4 batches and 32 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 6 4648 of 4790 points in 4 batches and 32 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 12 3563 of 3730 points in 3 batches and 32 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 15 4582 of 4720 points in 4 batches and 16 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 14 3386 of 3568 points in 4 batches and 29 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 8 4611 of 4748 points in 5 batches and 24 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 2 4935 of 5120 points in 5 batches and 19 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 0 4636 of 4720 points in 4 batches and 13 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 3 5053 of 5226 points in 4 batches and 19 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 19 2303 of 2360 points in 2 batches and 8 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 5 3830 of 3898 points in 3 batches and 19 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 1 5036 of 5400 points in 5 batches and 33 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 4 4294 of 4502 points in 4 batches and 41 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 13 4966 of 5168 points in 4 batches and 25 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 11 3947 of 4172 points in 5 batches and 47 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 18 3702 of 3702 points in 2 batches and 8 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 17 6770 of 6996 points in 6 batches and 39 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 10 4130 of 4200 points in 3 batches and 12 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - Polarizability after L703: - 1 2 3 - 1 0.000000D+00 - 2 0.000000D+00 0.000000D+00 - 3 0.000000D+00 0.000000D+00 0.000000D+00 - Dipole Derivatives after L703: - 1 2 3 4 5 - 1 -0.461494D+00 -0.285413D+00 0.396728D+00 -0.461394D+00 -0.335884D+00 - 2 -0.799683D-01 -0.431401D+00 0.231462D+00 -0.102075D+00 -0.492084D+00 - 3 0.171282D+00 0.217851D+00 -0.497916D+00 -0.158696D+00 -0.219023D+00 - 6 7 8 9 10 - 1 -0.355625D+00 0.461705D+00 0.290305D+00 -0.324734D+00 0.461183D+00 - 2 -0.232434D+00 0.868145D-01 0.435664D+00 -0.193426D+00 0.952284D-01 - 3 -0.438835D+00 -0.744666D-01 -0.193520D+00 0.493920D+00 0.618806D-01 - 11 12 - 1 0.330992D+00 0.283631D+00 - 2 0.487821D+00 0.194398D+00 - 3 0.194692D+00 0.442832D+00 - Hessian after L703: - 1 2 3 4 5 - 1 0.688950D+00 - 2 -0.992872D-04 0.208735D+00 - 3 -0.487578D-01 -0.201153D+00 0.234202D+00 - 4 -0.560889D+00 0.723042D-01 0.291840D-01 0.688399D+00 - 5 0.679865D-01 -0.339047D-01 -0.518132D-02 0.458466D-02 0.259566D+00 - 6 -0.384803D-01 0.829477D-02 -0.111883D-01 0.472139D-01 0.195009D+00 - 7 -0.730701D-01 -0.404227D-01 0.489376D-01 -0.548564D-01 -0.276509D-01 - 8 -0.798141D-01 -0.191662D+00 0.192041D+00 0.121878D-01 0.140848D-01 - 9 0.889564D-01 0.187868D+00 -0.227906D+00 0.000000D+00 -0.623862D-02 - 10 -0.549907D-01 -0.317822D-01 -0.293639D-01 -0.726533D-01 -0.449202D-01 - 11 0.119269D-01 0.168315D-01 0.142931D-01 -0.890767D-01 -0.239746D+00 - 12 -0.171825D-02 0.499014D-02 0.489153D-02 -0.763984D-01 -0.183589D+00 - 6 7 8 9 10 - 6 0.179991D+00 - 7 0.333769D-01 0.131532D+00 - 8 -0.155876D-01 0.696132D-01 0.179396D+00 - 9 0.758702D-02 -0.857438D-01 -0.179291D+00 0.218294D+00 - 10 -0.421105D-01 -0.360532D-02 -0.198686D-02 -0.321310D-02 0.131249D+00 - 11 -0.187716D+00 -0.153955D-02 -0.181920D-02 -0.233820D-02 0.786893D-01 - 12 -0.176389D+00 0.342925D-02 0.283769D-02 0.202437D-02 0.746874D-01 - 11 12 - 11 0.224733D+00 - 12 0.175761D+00 0.169473D+00 - Leave Link 703 at Thu May 23 00:26:52 2019, MaxMem= 671088640 cpu: 115.6 elap: 5.8 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 87 IFX = 99 IFXYZ = 111 - IFFX = 123 IFFFX = 201 IFLen = 12 - IFFLen= 78 IFFFLn= 0 IEDerv= 201 - LEDerv= 629 IFroze= 1000 ICStrt= 16717 - Dipole =-3.28676337D-04 5.85784731D-02 8.78929222D-01 - DipoleDeriv =-4.61493863D-01-7.99682798D-02 1.71282224D-01 - -2.85413350D-01-4.31400684D-01 2.17850801D-01 - 3.96727512D-01 2.31461790D-01-4.97916402D-01 - -4.61394336D-01-1.02074614D-01-1.58696294D-01 - -3.35883871D-01-4.92084486D-01-2.19022987D-01 - -3.55624619D-01-2.32434226D-01-4.38834892D-01 - 4.61705143D-01 8.68144856D-02-7.44665680D-02 - 2.90304788D-01 4.35664241D-01-1.93519750D-01 - -3.24734203D-01-1.93426008D-01 4.93919674D-01 - 4.61183057D-01 9.52284080D-02 6.18806383D-02 - 3.30992433D-01 4.87820929D-01 1.94691936D-01 - 2.83631310D-01 1.94398444D-01 4.42831620D-01 - Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 - 0.00000000D+00 0.00000000D+00 0.00000000D+00 - Quadrupole = 2.07841101D-01-1.54522825D-01-5.33182756D-02 - 1.92019833D+00-1.27100568D-01 8.74521934D-03 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.108028794 0.003562894 -0.018014422 - 2 8 -0.108305578 -0.006893771 -0.018387158 - 3 1 -0.003381508 -0.015210473 0.018863370 - 4 1 0.003658292 0.018541350 0.017538209 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.108305578 RMS 0.045995034 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-2 LEDeriv= 628 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.101678985 0.040850542 0.000226523 - 2 8 0.088593697 -0.058552248 0.028956884 - 3 1 0.015073311 0.018950231 -0.003507688 - 4 1 -0.001988023 -0.001248525 -0.025675718 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.101678985 RMS 0.045995034 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.654544D+00 - 2 -0.973907D-01 0.455137D+00 - 3 0.111705D-01 -0.416065D-01 0.222063D-01 - 4 -0.384535D+00 0.238553D+00 0.859074D-02 0.490860D+00 - 5 0.281702D+00 -0.204903D+00 -0.166046D-01 -0.295675D+00 0.217342D+00 - 6 -0.331208D-01 0.177032D-01 -0.165448D-01 0.847857D-01 0.176446D-01 - 7 -0.234148D+00 -0.158393D+00 0.176242D-01 -0.514054D-01 -0.162688D-02 - 8 -0.214578D+00 -0.237352D+00 0.225445D-01 0.509859D-01 0.176871D-01 - 9 0.213106D-01 0.220812D-01 -0.211373D-01 0.348352D-02 0.838482D-03 - 10 -0.358612D-01 0.172303D-01 -0.373854D-01 -0.549200D-01 0.155996D-01 - 11 0.302667D-01 -0.128824D-01 0.356667D-01 0.613569D-02 -0.301264D-01 - 12 0.639781D-03 0.182211D-02 0.154759D-01 -0.968599D-01 -0.187841D-02 - 6 7 8 9 10 - 6 0.419753D+00 - 7 -0.131003D-03 0.289192D+00 - 8 -0.187072D-02 0.161128D+00 0.219724D+00 - 9 0.533673D-03 -0.188559D-01 -0.207816D-01 0.203066D-01 - 10 -0.515339D-01 -0.363780D-02 0.246382D-02 -0.593817D-02 0.944190D-01 - 11 -0.334770D-01 -0.110872D-02 -0.594370D-04 -0.213813D-02 -0.352937D-01 - 12 -0.403742D+00 0.136275D-02 0.107824D-03 0.297088D-03 0.948574D-01 - 11 12 - 11 0.430682D-01 - 12 -0.515256D-04 0.387969D+00 - Cartesian forces in FCRed: - I= 1 X= -1.016789847665D-01 Y= 4.085054209908D-02 Z= 2.265225907091D-04 - I= 2 X= 8.859369659177D-02 Y= -5.855224828874D-02 Z= 2.895688361734D-02 - I= 3 X= 1.507331076285D-02 Y= 1.895023147724D-02 Z= -3.507688131665D-03 - I= 4 X= -1.988022588047D-03 Y= -1.248525287588D-03 Z= -2.567571807635D-02 - Cartesian force constants in FCRed: - 1 2 3 4 5 - 1 0.654544D+00 - 2 -0.973907D-01 0.455137D+00 - 3 0.111705D-01 -0.416065D-01 0.222063D-01 - 4 -0.384535D+00 0.238553D+00 0.859074D-02 0.490860D+00 - 5 0.281702D+00 -0.204903D+00 -0.166046D-01 -0.295675D+00 0.217342D+00 - 6 -0.331208D-01 0.177032D-01 -0.165448D-01 0.847857D-01 0.176446D-01 - 7 -0.234148D+00 -0.158393D+00 0.176242D-01 -0.514054D-01 -0.162688D-02 - 8 -0.214578D+00 -0.237352D+00 0.225445D-01 0.509859D-01 0.176871D-01 - 9 0.213106D-01 0.220812D-01 -0.211373D-01 0.348352D-02 0.838482D-03 - 10 -0.358612D-01 0.172303D-01 -0.373854D-01 -0.549200D-01 0.155996D-01 - 11 0.302667D-01 -0.128824D-01 0.356667D-01 0.613569D-02 -0.301264D-01 - 12 0.639781D-03 0.182211D-02 0.154759D-01 -0.968599D-01 -0.187841D-02 - 6 7 8 9 10 - 6 0.419753D+00 - 7 -0.131003D-03 0.289192D+00 - 8 -0.187072D-02 0.161128D+00 0.219724D+00 - 9 0.533673D-03 -0.188559D-01 -0.207816D-01 0.203066D-01 - 10 -0.515339D-01 -0.363780D-02 0.246382D-02 -0.593817D-02 0.944190D-01 - 11 -0.334770D-01 -0.110872D-02 -0.594370D-04 -0.213813D-02 -0.352937D-01 - 12 -0.403742D+00 0.136275D-02 0.107824D-03 0.297088D-03 0.948574D-01 - 11 12 - 11 0.430682D-01 - 12 -0.515256D-04 0.387969D+00 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal forces: - 1 - 1 0.105152D+00 - 2 -0.238420D-01 - 3 -0.251513D-01 - 4 0.982461D-02 - 5 0.101713D-01 - 6 -0.301321D-02 - Internal force constants: - 1 2 3 4 5 - 1 0.672891D+00 - 2 0.125354D-01 0.421173D+00 - 3 0.126868D-01 -0.838012D-03 0.416233D+00 - 4 0.967568D-01 -0.417767D-02 0.836263D-03 0.270565D+00 - 5 0.970519D-01 0.767552D-03 -0.415933D-02 0.106100D-01 0.270819D+00 - 6 -0.231454D-02 -0.241234D-02 -0.222377D-02 -0.111110D-01 -0.109210D-01 - 6 - 6 0.169314D-01 - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.672891D+00 - 2 0.125354D-01 0.421173D+00 - 3 0.126868D-01 -0.838012D-03 0.416233D+00 - 4 0.967568D-01 -0.417767D-02 0.836263D-03 0.270565D+00 - 5 0.970519D-01 0.767552D-03 -0.415933D-02 0.106100D-01 0.270819D+00 - 6 -0.231454D-02 -0.241234D-02 -0.222377D-02 -0.111110D-01 -0.109210D-01 - 6 - 6 0.169314D-01 - Final forces over variables, Energy=-1.51536908D+02: - 1.05151722D-01-2.38419915D-02-2.51512643D-02 9.82461120D-03 - 1.01713019D-02-3.01320731D-03 - Leave Link 716 at Thu May 23 00:26:52 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.105151722 RMS 0.045583201 - Search for a local minimum. - Step number 1 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .45583D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- analytic derivatives used. - The second derivative matrix: - R1 R2 R3 A1 A2 - R1 0.67289 - R2 0.01254 0.42117 - R3 0.01269 -0.00084 0.41623 - A1 0.09676 -0.00418 0.00084 0.27057 - A2 0.09705 0.00077 -0.00416 0.01061 0.27082 - D1 -0.00231 -0.00241 -0.00222 -0.01111 -0.01092 - D1 - D1 0.01693 - ITU= 0 - Eigenvalues --- 0.01593 0.23862 0.25993 0.41585 0.42128 - Eigenvalues --- 0.71701 - RFO step: Lambda=-1.96649660D-02 EMin= 1.59272294D-02 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.06343684 RMS(Int)= 0.00183081 - Iteration 2 RMS(Cart)= 0.00128026 RMS(Int)= 0.00000201 - Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000000 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 8.16D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.46803 0.10515 0.00000 0.16002 0.16002 2.62805 - R2 1.87403 -0.02384 0.00000 -0.05944 -0.05944 1.81459 - R3 1.87715 -0.02515 0.00000 -0.06311 -0.06311 1.81404 - A1 1.81452 0.00982 0.00000 -0.02295 -0.02295 1.79157 - A2 1.81333 0.01017 0.00000 -0.02187 -0.02187 1.79146 - D1 -1.64410 -0.00301 0.00000 -0.09346 -0.09346 -1.73756 - Item Value Threshold Converged? - Maximum Force 0.105152 0.000450 NO - RMS Force 0.045583 0.000300 NO - Maximum Displacement 0.081572 0.001800 NO - RMS Displacement 0.063248 0.001200 NO - Predicted change in Energy=-1.025395D-02 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 00:26:52 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.524741 0.461540 0.003465 - 2 8 0 0.586785 -0.374264 0.001522 - 3 1 0 -1.255617 -0.160620 0.031693 - 4 1 0 0.865697 -0.355087 0.919858 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 - 1 O 0.000000 - 2 O 1.390706 0.000000 - 3 H 0.960239 1.854993 0.000000 - 4 H 1.854716 0.959948 2.307948 0.000000 - Stoichiometry H2O2 - Framework group C1[X(H2O2)] - Deg. of freedom 6 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 9.68D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.687492 0.104257 -0.067126 - 2 8 0 0.687518 -0.104095 -0.067307 - 3 1 0 -1.002595 -0.572199 0.537172 - 4 1 0 1.002388 0.570896 0.538288 - --------------------------------------------------------------------- - Rotational constants (GHZ): 311.9722451 28.2025267 27.8419123 - Leave Link 202 at Thu May 23 00:26:52 2019, MaxMem= 671088640 cpu: 0.0 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 68 were deleted. - There are 100 symmetry adapted cartesian basis functions of A symmetry. - There are 88 symmetry adapted basis functions of A symmetry. - 88 basis functions, 138 primitive gaussians, 100 cartesian basis functions - 9 alpha electrons 9 beta electrons - nuclear repulsion energy 37.9653640629 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 00:26:52 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 88 RedAO= T EigKep= 2.71D-03 NBF= 88 - NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 100 100 100 100 100 MxSgAt= 4 MxSgA2= 4. - Leave Link 302 at Thu May 23 00:26:52 2019, MaxMem= 671088640 cpu: 3.9 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 00:26:52 2019, MaxMem= 671088640 cpu: 3.0 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-18417.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999415 -0.033577 -0.000217 -0.006503 Ang= -3.92 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -151.487643803351 - Leave Link 401 at Thu May 23 00:26:53 2019, MaxMem= 671088640 cpu: 7.0 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=26188250. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 663396154 LenY= 663385713 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -151.542533762926 - DIIS: error= 6.85D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -151.542533762926 IErMin= 1 ErrMin= 6.85D-03 - ErrMax= 6.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-03 BMatP= 4.79D-03 - IDIUse=3 WtCom= 9.32D-01 WtEn= 6.85D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.284 Goal= None Shift= 0.000 - GapD= 1.284 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=6.50D-04 MaxDP=7.64D-03 OVMax= 2.26D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -151.547762287106 Delta-E= -0.005228524180 Rises=F Damp=F - DIIS: error= 1.12D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -151.547762287106 IErMin= 2 ErrMin= 1.12D-03 - ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 4.79D-03 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 - Coeff-Com: -0.712D-01 0.107D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.704D-01 0.107D+01 - Gap= 0.437 Goal= None Shift= 0.000 - RMSDP=1.43D-04 MaxDP=1.39D-03 DE=-5.23D-03 OVMax= 6.68D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -151.547958382061 Delta-E= -0.000196094956 Rises=F Damp=F - DIIS: error= 3.06D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -151.547958382061 IErMin= 3 ErrMin= 3.06D-04 - ErrMax= 3.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 1.25D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 - Coeff-Com: -0.310D-01 0.172D+00 0.859D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.309D-01 0.172D+00 0.859D+00 - Gap= 0.437 Goal= None Shift= 0.000 - RMSDP=3.65D-05 MaxDP=4.53D-04 DE=-1.96D-04 OVMax= 1.66D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -151.547968754337 Delta-E= -0.000010372276 Rises=F Damp=F - DIIS: error= 1.12D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -151.547968754337 IErMin= 4 ErrMin= 1.12D-04 - ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 1.15D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 - Coeff-Com: -0.521D-02-0.136D-01 0.210D+00 0.809D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.521D-02-0.136D-01 0.209D+00 0.809D+00 - Gap= 0.437 Goal= None Shift= 0.000 - RMSDP=1.30D-05 MaxDP=2.28D-04 DE=-1.04D-05 OVMax= 5.27D-04 - - Cycle 5 Pass 0 IDiag 1: - E= -151.547969978249 Delta-E= -0.000001223912 Rises=F Damp=F - DIIS: error= 5.21D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -151.547969978249 IErMin= 5 ErrMin= 5.21D-05 - ErrMax= 5.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-07 BMatP= 1.55D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.161D-02-0.240D-01-0.192D-01 0.367D+00 0.675D+00 - Coeff: 0.161D-02-0.240D-01-0.192D-01 0.367D+00 0.675D+00 - Gap= 0.437 Goal= None Shift= 0.000 - RMSDP=5.24D-06 MaxDP=6.31D-05 DE=-1.22D-06 OVMax= 2.49D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -151.547970941033 Delta-E= -0.000000962785 Rises=F Damp=F - DIIS: error= 2.05D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -151.547970941033 IErMin= 1 ErrMin= 2.05D-05 - ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-08 BMatP= 8.40D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.437 Goal= None Shift= 0.000 - RMSDP=5.24D-06 MaxDP=6.31D-05 DE=-9.63D-07 OVMax= 1.15D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -151.547970962438 Delta-E= -0.000000021405 Rises=F Damp=F - DIIS: error= 2.01D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -151.547970962438 IErMin= 2 ErrMin= 2.01D-05 - ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-08 BMatP= 8.40D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.472D+00 0.528D+00 - Coeff: 0.472D+00 0.528D+00 - Gap= 0.437 Goal= None Shift= 0.000 - RMSDP=1.44D-06 MaxDP=2.56D-05 DE=-2.14D-08 OVMax= 6.47D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -151.547971003630 Delta-E= -0.000000041192 Rises=F Damp=F - DIIS: error= 5.63D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -151.547971003630 IErMin= 3 ErrMin= 5.63D-06 - ErrMax= 5.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-09 BMatP= 7.01D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.396D-01 0.193D+00 0.846D+00 - Coeff: -0.396D-01 0.193D+00 0.846D+00 - Gap= 0.437 Goal= None Shift= 0.000 - RMSDP=4.87D-07 MaxDP=6.64D-06 DE=-4.12D-08 OVMax= 2.61D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -151.547971007930 Delta-E= -0.000000004300 Rises=F Damp=F - DIIS: error= 1.50D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -151.547971007930 IErMin= 4 ErrMin= 1.50D-06 - ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 5.47D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.287D-01 0.465D-01 0.283D+00 0.700D+00 - Coeff: -0.287D-01 0.465D-01 0.283D+00 0.700D+00 - Gap= 0.437 Goal= None Shift= 0.000 - RMSDP=1.46D-07 MaxDP=1.70D-06 DE=-4.30D-09 OVMax= 8.76D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -151.547971008204 Delta-E= -0.000000000274 Rises=F Damp=F - DIIS: error= 6.90D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -151.547971008204 IErMin= 5 ErrMin= 6.90D-07 - ErrMax= 6.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 2.68D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.150D-02-0.362D-01-0.137D+00 0.127D+00 0.104D+01 - Coeff: 0.150D-02-0.362D-01-0.137D+00 0.127D+00 0.104D+01 - Gap= 0.437 Goal= None Shift= 0.000 - RMSDP=1.10D-07 MaxDP=1.06D-06 DE=-2.74D-10 OVMax= 7.16D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -151.547971008279 Delta-E= -0.000000000075 Rises=F Damp=F - DIIS: error= 1.83D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -151.547971008279 IErMin= 6 ErrMin= 1.83D-07 - ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-12 BMatP= 3.85D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.252D-02-0.109D-01-0.494D-01-0.263D-01 0.242D+00 0.842D+00 - Coeff: 0.252D-02-0.109D-01-0.494D-01-0.263D-01 0.242D+00 0.842D+00 - Gap= 0.437 Goal= None Shift= 0.000 - RMSDP=2.44D-08 MaxDP=2.44D-07 DE=-7.54D-11 OVMax= 1.52D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -151.547971008283 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 3.85D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -151.547971008283 IErMin= 7 ErrMin= 3.85D-08 - ErrMax= 3.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-14 BMatP= 2.12D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.672D-03 0.442D-02 0.188D-01-0.204D-02-0.122D+00-0.176D+00 - Coeff-Com: 0.128D+01 - Coeff: -0.672D-03 0.442D-02 0.188D-01-0.204D-02-0.122D+00-0.176D+00 - Coeff: 0.128D+01 - Gap= 0.437 Goal= None Shift= 0.000 - RMSDP=9.46D-09 MaxDP=1.04D-07 DE=-4.06D-12 OVMax= 5.79D-07 - - SCF Done: E(RM062X) = -151.547971008 A.U. after 12 cycles - NFock= 12 Conv=0.95D-08 -V/T= 2.0040 - KE= 1.509378539802D+02 PE=-4.345813117424D+02 EE= 9.413012269093D+01 - Leave Link 502 at Thu May 23 00:26:55 2019, MaxMem= 671088640 cpu: 33.2 elap: 1.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 9.46D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 5. - PRISM was handed 671014379 working-precision words and 528 shell-pairs - IPart= 0 NShTot= 528 NBatch= 41 AvBLen= 12.9 - PrSmSu: NxtVal= 6. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 100 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33535234 working-precision words and 528 shell-pairs - PRISM was handed 33535234 working-precision words and 528 shell-pairs - PRISM was handed 33535234 working-precision words and 528 shell-pairs - PRISM was handed 33535234 working-precision words and 528 shell-pairs - PRISM was handed 33535234 working-precision words and 528 shell-pairs - PRISM was handed 33535234 working-precision words and 528 shell-pairs - PRISM was handed 33535234 working-precision words and 528 shell-pairs - PRISM was handed 33535234 working-precision words and 528 shell-pairs - PRISM was handed 33535234 working-precision words and 528 shell-pairs - PRISM was handed 33535234 working-precision words and 528 shell-pairs - PRISM was handed 33535234 working-precision words and 528 shell-pairs - PRISM was handed 33535234 working-precision words and 528 shell-pairs - PRISM was handed 33535234 working-precision words and 528 shell-pairs - PRISM was handed 33535234 working-precision words and 528 shell-pairs - PRISM was handed 33535234 working-precision words and 528 shell-pairs - PRISM was handed 33535234 working-precision words and 528 shell-pairs - PRISM was handed 33535234 working-precision words and 528 shell-pairs - PRISM was handed 33535234 working-precision words and 528 shell-pairs - PRISM was handed 33535234 working-precision words and 528 shell-pairs - PRISM was handed 33535234 working-precision words and 528 shell-pairs - IPart= 4 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 10 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 19 NShTot= 11 NBatch= 7 AvBLen= 1.6 - IPart= 0 NShTot= 53 NBatch= 42 AvBLen= 1.3 - IPart= 14 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 17 NShTot= 12 NBatch= 8 AvBLen= 1.5 - IPart= 9 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 2 NShTot= 36 NBatch= 26 AvBLen= 1.4 - IPart= 11 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 6 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 7 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 16 NShTot= 13 NBatch= 9 AvBLen= 1.4 - IPart= 5 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 8 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 18 NShTot= 11 NBatch= 7 AvBLen= 1.6 - IPart= 12 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 15 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 13 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 3 NShTot= 34 NBatch= 24 AvBLen= 1.4 - IPart= 1 NShTot= 50 NBatch= 40 AvBLen= 1.3 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 100 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - IPart= 19 NShTot= 44 NBatch= 11 AvBLen= 4.0 - IPart= 10 NShTot= 108 NBatch= 27 AvBLen= 4.0 - IPart= 4 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 0 NShTot= 208 NBatch= 52 AvBLen= 4.0 - IPart= 12 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 15 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 8 NShTot= 108 NBatch= 27 AvBLen= 4.0 - IPart= 16 NShTot= 52 NBatch= 13 AvBLen= 4.0 - IPart= 17 NShTot= 48 NBatch= 12 AvBLen= 4.0 - IPart= 14 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 11 NShTot= 108 NBatch= 27 AvBLen= 4.0 - IPart= 7 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 9 NShTot= 108 NBatch= 27 AvBLen= 4.0 - IPart= 6 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 2 NShTot= 148 NBatch= 37 AvBLen= 4.0 - IPart= 5 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 18 NShTot= 44 NBatch= 11 AvBLen= 4.0 - IPart= 3 NShTot= 144 NBatch= 36 AvBLen= 4.0 - IPart= 13 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 1 NShTot= 192 NBatch= 48 AvBLen= 4.0 - PrSmSu: NxtVal= 21. - Force l701 out - I= 0 X= -1.219024738235D-04 Y= -9.522372064961D-04 Z= 8.351192732838D-01 - I= 1 X= -7.552966810049D+00 Y= 3.259470706586D+00 Z= -2.286160446906D+00 - I= 2 X= 7.553167777543D+00 Y= -3.254629589809D+00 Z= -2.292975005016D+00 - I= 3 X= -1.540558657137D+00 Y= -2.313028987637D+00 Z= 2.286874867025D+00 - I= 4 X= 1.540357689644D+00 Y= 2.308187870861D+00 Z= 2.292260584897D+00 - Leave Link 701 at Thu May 23 00:26:55 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 00:26:55 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 671029417 working-precision words and 528 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 139656 NTPThr= 100 NPartT= 20 Incr= 69 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537093 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33537093 working-precision words and 528 shell-pairs - PrismC: IPart= 10 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537093 working-precision words and 528 shell-pairs - PrismC: IPart= 13 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537093 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537093 working-precision words and 528 shell-pairs - PrismC: IPart= 16 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537093 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33537093 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33537093 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537093 working-precision words and 528 shell-pairs - PrismC: IPart= 3 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537093 working-precision words and 528 shell-pairs - PrismC: IPart= 15 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537093 working-precision words and 528 shell-pairs - PrismC: IPart= 6 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537093 working-precision words and 528 shell-pairs - PrismC: IPart= 2 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537093 working-precision words and 528 shell-pairs - PrismC was handed 33537093 working-precision words and 528 shell-pairs - PrismC was handed 33537093 working-precision words and 528 shell-pairs - PrismC: IPart= 17 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537093 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537093 working-precision words and 528 shell-pairs - PrismC: IPart= 11 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33537093 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537093 working-precision words and 528 shell-pairs - PrismC: IPart= 14 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537093 working-precision words and 528 shell-pairs - IPart= 19 NShTot= 6566 NShNF= 6566 NShFF= 0 MinMC= 7 - NShCPU= 6566 NBCPU= 670 AvBCPU= 9.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 6962 NShNF= 6962 NShFF= 0 MinMC= 7 - NShCPU= 6962 NBCPU= 725 AvBCPU= 9.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 6957 NShNF= 6957 NShFF= 0 MinMC= 7 - NShCPU= 6957 NBCPU= 726 AvBCPU= 9.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 7479 NShNF= 7479 NShFF= 0 MinMC= 7 - NShCPU= 7479 NBCPU= 934 AvBCPU= 8.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 6758 NShNF= 6758 NShFF= 0 MinMC= 7 - NShCPU= 6758 NBCPU= 703 AvBCPU= 9.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 6739 NShNF= 6739 NShFF= 0 MinMC= 7 - NShCPU= 6739 NBCPU= 703 AvBCPU= 9.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 6608 NShNF= 6608 NShFF= 0 MinMC= 7 - NShCPU= 6608 NBCPU= 673 AvBCPU= 9.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 6622 NShNF= 6622 NShFF= 0 MinMC= 7 - NShCPU= 6622 NBCPU= 671 AvBCPU= 9.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 6786 NShNF= 6786 NShFF= 0 MinMC= 7 - NShCPU= 6786 NBCPU= 703 AvBCPU= 9.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 6992 NShNF= 6992 NShFF= 0 MinMC= 7 - NShCPU= 6992 NBCPU= 730 AvBCPU= 9.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 7414 NShNF= 7414 NShFF= 0 MinMC= 7 - NShCPU= 7414 NBCPU= 911 AvBCPU= 8.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 7161 NShNF= 7161 NShFF= 0 MinMC= 7 - NShCPU= 7161 NBCPU= 811 AvBCPU= 8.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 6720 NShNF= 6720 NShFF= 0 MinMC= 7 - NShCPU= 6720 NBCPU= 702 AvBCPU= 9.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 6583 NShNF= 6583 NShFF= 0 MinMC= 7 - NShCPU= 6583 NBCPU= 669 AvBCPU= 9.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 7077 NShNF= 7077 NShFF= 0 MinMC= 7 - NShCPU= 7077 NBCPU= 783 AvBCPU= 9.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 7176 NShNF= 7176 NShFF= 0 MinMC= 7 - NShCPU= 7176 NBCPU= 814 AvBCPU= 8.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 7357 NShNF= 7357 NShFF= 0 MinMC= 7 - NShCPU= 7357 NBCPU= 896 AvBCPU= 8.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 6916 NShNF= 6916 NShFF= 0 MinMC= 7 - NShCPU= 6916 NBCPU= 720 AvBCPU= 9.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 7381 NShNF= 7381 NShFF= 0 MinMC= 7 - NShCPU= 7381 NBCPU= 897 AvBCPU= 8.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 7092 NShNF= 7092 NShFF= 0 MinMC= 7 - NShCPU= 7092 NBCPU= 783 AvBCPU= 9.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 1381 LenVP= 33537094 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.99 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 5050 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 0 4722 of 4768 points in 3 batches and 14 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 10 4663 of 4720 points in 4 batches and 14 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 9 5180 of 5324 points in 5 batches and 13 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 13 5146 of 5408 points in 5 batches and 45 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 11 3915 of 4220 points in 4 batches and 14 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 4 4240 of 4544 points in 5 batches and 33 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 3 3421 of 3554 points in 4 batches and 31 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 17 2834 of 2964 points in 3 batches and 25 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 7 4404 of 4474 points in 3 batches and 13 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 12 3554 of 3730 points in 3 batches and 36 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 14 5557 of 5830 points in 5 batches and 38 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 2 4809 of 5134 points in 6 batches and 50 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 6 3416 of 3568 points in 4 batches and 26 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 18 2917 of 2964 points in 3 batches and 10 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 15 4562 of 4748 points in 5 batches and 35 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 16 3421 of 3568 points in 4 batches and 28 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 5 3944 of 4144 points in 4 batches and 24 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 19 6939 of 7172 points in 5 batches and 46 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 8 4651 of 4804 points in 4 batches and 30 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 1 3716 of 3898 points in 3 batches and 32 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - Force at end of L703 - I= 0 X= -1.219024738235D-04 Y= -9.522372064961D-04 Z= 8.351192732838D-01 - I= 1 X= 1.980870148613D-02 Y= -6.083994653620D-03 Z= 1.273388735498D-03 - I= 2 X= -1.970067723801D-02 Y= 6.284781874064D-03 Z= 1.460423132101D-03 - I= 3 X= 1.689511770778D-03 Y= 3.084280667471D-03 Z= -1.270541129498D-03 - I= 4 X= -1.797536018909D-03 Y= -3.285067887909D-03 Z= -1.463270738100D-03 - Leave Link 703 at Thu May 23 00:26:56 2019, MaxMem= 671088640 cpu: 19.0 elap: 1.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 87 IFX = 99 IFXYZ = 111 - IFFX = 123 IFFFX = 123 IFLen = 12 - IFFLen= 0 IFFFLn= 0 IEDerv= 123 - LEDerv= 629 IFroze= 922 ICStrt= 16639 - Dipole =-1.21902474D-04-9.52237206D-04 8.35119273D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.019808701 -0.006083995 0.001273389 - 2 8 -0.019700677 0.006284782 0.001460423 - 3 1 0.001689512 0.003084281 -0.001270541 - 4 1 -0.001797536 -0.003285068 -0.001463271 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.019808701 RMS 0.008616431 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 628 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.014469574 0.014859264 0.000924596 - 2 8 0.015326691 -0.013587035 -0.003198908 - 3 1 -0.002996258 -0.001971339 -0.001057248 - 4 1 0.002139140 0.000699110 0.003331560 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.015326691 RMS 0.008616431 - Final forces over variables, Energy=-1.51547971D+02: - 1.05151722D-01-2.38419915D-02-2.51512643D-02 9.82461120D-03 - 1.01713019D-02-3.01320731D-03 - Leave Link 716 at Thu May 23 00:26:56 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.021705891 RMS 0.009162841 - Search for a local minimum. - Step number 2 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .91628D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 2 - DE= -1.11D-02 DEPred=-1.03D-02 R= 1.08D+00 - TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 5.0454D-01 6.2111D-01 - Trust test= 1.08D+00 RLast= 2.07D-01 DXMaxT set to 5.05D-01 - The second derivative matrix: - R1 R2 R3 A1 A2 - R1 0.54241 - R2 -0.00310 0.43929 - R3 -0.00437 0.01845 0.43677 - A1 0.08667 -0.00676 -0.00194 0.26988 - A2 0.08685 -0.00196 -0.00710 0.00992 0.27014 - D1 -0.00082 -0.00223 -0.00202 -0.01100 -0.01080 - D1 - D1 0.01691 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.01590 0.23226 0.25993 0.41968 0.45623 - Eigenvalues --- 0.59140 - RFO step: Lambda=-1.05822059D-03 EMin= 1.59006206D-02 - Quartic linear search produced a step of 0.22802. - Iteration 1 RMS(Cart)= 0.07346372 RMS(Int)= 0.00667169 - Iteration 2 RMS(Cart)= 0.00550635 RMS(Int)= 0.00002908 - Iteration 3 RMS(Cart)= 0.00002986 RMS(Int)= 0.00000000 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 9.45D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.62805 0.02171 0.03649 0.01423 0.05072 2.67877 - R2 1.81459 0.00353 -0.01355 0.01833 0.00477 1.81936 - R3 1.81404 0.00382 -0.01439 0.02002 0.00563 1.81967 - A1 1.79157 0.00081 -0.00523 -0.01668 -0.02191 1.76966 - A2 1.79146 0.00083 -0.00499 -0.01663 -0.02161 1.76985 - D1 -1.73756 -0.00205 -0.02131 -0.18747 -0.20878 -1.94634 - Item Value Threshold Converged? - Maximum Force 0.021706 0.000450 NO - RMS Force 0.009163 0.000300 NO - Maximum Displacement 0.094503 0.001800 NO - RMS Displacement 0.077239 0.001200 NO - Predicted change in Energy=-5.972490D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 00:26:56 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.537702 0.466012 0.047334 - 2 8 0 0.571928 -0.415535 0.015335 - 3 1 0 -1.273286 -0.151664 -0.018316 - 4 1 0 0.911182 -0.327243 0.912185 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 - 1 O 0.000000 - 2 O 1.417543 0.000000 - 3 H 0.962766 1.864289 0.000000 - 4 H 1.864534 0.962927 2.380874 0.000000 - Stoichiometry H2O2 - Framework group C1[X(H2O2)] - Deg. of freedom 6 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.38D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.699671 0.113288 -0.059014 - 2 8 0 0.699644 -0.113313 -0.059006 - 3 1 0 -1.012133 -0.626402 0.472157 - 4 1 0 1.012351 0.626603 0.471999 - --------------------------------------------------------------------- - Rotational constants (GHZ): 307.8837400 27.5336378 26.7017970 - Leave Link 202 at Thu May 23 00:26:56 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 68 were deleted. - There are 100 symmetry adapted cartesian basis functions of A symmetry. - There are 88 symmetry adapted basis functions of A symmetry. - 88 basis functions, 138 primitive gaussians, 100 cartesian basis functions - 9 alpha electrons 9 beta electrons - nuclear repulsion energy 37.4486787761 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 00:26:56 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 88 RedAO= T EigKep= 2.89D-03 NBF= 88 - NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 100 100 100 100 100 MxSgAt= 4 MxSgA2= 4. - Leave Link 302 at Thu May 23 00:26:56 2019, MaxMem= 671088640 cpu: 6.4 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 00:26:57 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-18417.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999999 0.000600 -0.000023 -0.000890 Ang= 0.12 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -151.488141121632 - Leave Link 401 at Thu May 23 00:26:57 2019, MaxMem= 671088640 cpu: 6.8 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=26188250. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 663396154 LenY= 663385713 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -151.545912573881 - DIIS: error= 4.20D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -151.545912573881 IErMin= 1 ErrMin= 4.20D-03 - ErrMax= 4.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-03 BMatP= 2.69D-03 - IDIUse=3 WtCom= 9.58D-01 WtEn= 4.20D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.304 Goal= None Shift= 0.000 - GapD= 1.304 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=6.03D-04 MaxDP=7.61D-03 OVMax= 1.94D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -151.548693446357 Delta-E= -0.002780872476 Rises=F Damp=F - DIIS: error= 9.21D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -151.548693446357 IErMin= 2 ErrMin= 9.21D-04 - ErrMax= 9.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-05 BMatP= 2.69D-03 - IDIUse=3 WtCom= 9.91D-01 WtEn= 9.21D-03 - Coeff-Com: -0.117D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.116D+00 0.112D+01 - Gap= 0.433 Goal= None Shift= 0.000 - RMSDP=1.51D-04 MaxDP=2.29D-03 DE=-2.78D-03 OVMax= 6.28D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -151.548819619365 Delta-E= -0.000126173007 Rises=F Damp=F - DIIS: error= 2.49D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -151.548819619365 IErMin= 3 ErrMin= 2.49D-04 - ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-06 BMatP= 7.57D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 - Coeff-Com: -0.339D-01 0.196D+00 0.837D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.338D-01 0.196D+00 0.838D+00 - Gap= 0.432 Goal= None Shift= 0.000 - RMSDP=3.81D-05 MaxDP=5.73D-04 DE=-1.26D-04 OVMax= 1.30D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -151.548827738426 Delta-E= -0.000008119062 Rises=F Damp=F - DIIS: error= 2.12D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -151.548827738426 IErMin= 4 ErrMin= 2.12D-04 - ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 8.18D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 - Coeff-Com: 0.502D-02-0.917D-01 0.331D+00 0.756D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.501D-02-0.915D-01 0.330D+00 0.756D+00 - Gap= 0.433 Goal= None Shift= 0.000 - RMSDP=1.68D-05 MaxDP=1.81D-04 DE=-8.12D-06 OVMax= 7.80D-04 - - Cycle 5 Pass 0 IDiag 1: - E= -151.548830142788 Delta-E= -0.000002404362 Rises=F Damp=F - DIIS: error= 2.33D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -151.548830142788 IErMin= 5 ErrMin= 2.33D-05 - ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-08 BMatP= 2.58D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.350D-02-0.375D-01-0.294D-02 0.130D+00 0.907D+00 - Coeff: 0.350D-02-0.375D-01-0.294D-02 0.130D+00 0.907D+00 - Gap= 0.433 Goal= None Shift= 0.000 - RMSDP=5.02D-06 MaxDP=6.82D-05 DE=-2.40D-06 OVMax= 2.19D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -151.548827155776 Delta-E= 0.000002987012 Rises=F Damp=F - DIIS: error= 3.29D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -151.548827155776 IErMin= 1 ErrMin= 3.29D-05 - ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-08 BMatP= 8.71D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.433 Goal= None Shift= 0.000 - RMSDP=5.02D-06 MaxDP=6.82D-05 DE= 2.99D-06 OVMax= 7.08D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -151.548827193507 Delta-E= -0.000000037732 Rises=F Damp=F - DIIS: error= 1.26D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -151.548827193507 IErMin= 2 ErrMin= 1.26D-05 - ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 8.71D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.269D+00 0.731D+00 - Coeff: 0.269D+00 0.731D+00 - Gap= 0.433 Goal= None Shift= 0.000 - RMSDP=1.22D-06 MaxDP=2.15D-05 DE=-3.77D-08 OVMax= 5.49D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -151.548827199913 Delta-E= -0.000000006406 Rises=F Damp=F - DIIS: error= 1.01D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -151.548827199913 IErMin= 3 ErrMin= 1.01D-05 - ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 2.48D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.398D-01 0.446D+00 0.594D+00 - Coeff: -0.398D-01 0.446D+00 0.594D+00 - Gap= 0.433 Goal= None Shift= 0.000 - RMSDP=5.62D-07 MaxDP=9.77D-06 DE=-6.41D-09 OVMax= 2.48D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -151.548827209867 Delta-E= -0.000000009953 Rises=F Damp=F - DIIS: error= 5.68D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -151.548827209867 IErMin= 4 ErrMin= 5.68D-07 - ErrMax= 5.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-11 BMatP= 1.56D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.512D-03-0.258D-01-0.239D-01 0.105D+01 - Coeff: -0.512D-03-0.258D-01-0.239D-01 0.105D+01 - Gap= 0.433 Goal= None Shift= 0.000 - RMSDP=1.00D-07 MaxDP=1.35D-06 DE=-9.95D-09 OVMax= 5.22D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -151.548827209922 Delta-E= -0.000000000055 Rises=F Damp=F - DIIS: error= 2.90D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -151.548827209922 IErMin= 5 ErrMin= 2.90D-07 - ErrMax= 2.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 2.72D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.508D-02-0.725D-01-0.922D-01 0.425D+00 0.735D+00 - Coeff: 0.508D-02-0.725D-01-0.922D-01 0.425D+00 0.735D+00 - Gap= 0.433 Goal= None Shift= 0.000 - RMSDP=3.80D-08 MaxDP=4.50D-07 DE=-5.53D-11 OVMax= 1.60D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -151.548827209933 Delta-E= -0.000000000011 Rises=F Damp=F - DIIS: error= 1.10D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -151.548827209933 IErMin= 6 ErrMin= 1.10D-07 - ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-13 BMatP= 1.14D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.151D-02-0.177D-01-0.233D-01 0.214D-01 0.180D+00 0.839D+00 - Coeff: 0.151D-02-0.177D-01-0.233D-01 0.214D-01 0.180D+00 0.839D+00 - Gap= 0.433 Goal= None Shift= 0.000 - RMSDP=1.01D-08 MaxDP=1.46D-07 DE=-1.06D-11 OVMax= 4.74D-07 - - Cycle 12 Pass 1 IDiag 1: - E= -151.548827209934 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 8.87D-09 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -151.548827209934 IErMin= 7 ErrMin= 8.87D-09 - ErrMax= 8.87D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-15 BMatP= 4.51D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.126D-03 0.224D-02 0.282D-02-0.148D-01-0.287D-01 0.440D-01 - Coeff-Com: 0.995D+00 - Coeff: -0.126D-03 0.224D-02 0.282D-02-0.148D-01-0.287D-01 0.440D-01 - Coeff: 0.995D+00 - Gap= 0.433 Goal= None Shift= 0.000 - RMSDP=2.55D-09 MaxDP=3.28D-08 DE=-1.19D-12 OVMax= 8.45D-08 - - SCF Done: E(RM062X) = -151.548827210 A.U. after 12 cycles - NFock= 12 Conv=0.25D-08 -V/T= 2.0044 - KE= 1.508836301763D+02 PE=-4.335329734102D+02 EE= 9.365183724786D+01 - Leave Link 502 at Thu May 23 00:26:59 2019, MaxMem= 671088640 cpu: 35.2 elap: 1.9 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 2.55D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 5. - PRISM was handed 671014435 working-precision words and 528 shell-pairs - IPart= 0 NShTot= 528 NBatch= 41 AvBLen= 12.9 - PrSmSu: NxtVal= 6. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 100 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33535250 working-precision words and 528 shell-pairs - PRISM was handed 33535250 working-precision words and 528 shell-pairs - PRISM was handed 33535250 working-precision words and 528 shell-pairs - PRISM was handed 33535250 working-precision words and 528 shell-pairs - PRISM was handed 33535250 working-precision words and 528 shell-pairs - PRISM was handed 33535250 working-precision words and 528 shell-pairs - PRISM was handed 33535250 working-precision words and 528 shell-pairs - PRISM was handed 33535250 working-precision words and 528 shell-pairs - PRISM was handed 33535250 working-precision words and 528 shell-pairs - PRISM was handed 33535250 working-precision words and 528 shell-pairs - PRISM was handed 33535250 working-precision words and 528 shell-pairs - PRISM was handed 33535250 working-precision words and 528 shell-pairs - PRISM was handed 33535250 working-precision words and 528 shell-pairs - PRISM was handed 33535250 working-precision words and 528 shell-pairs - PRISM was handed 33535250 working-precision words and 528 shell-pairs - PRISM was handed 33535250 working-precision words and 528 shell-pairs - PRISM was handed 33535250 working-precision words and 528 shell-pairs - PRISM was handed 33535250 working-precision words and 528 shell-pairs - PRISM was handed 33535250 working-precision words and 528 shell-pairs - PRISM was handed 33535250 working-precision words and 528 shell-pairs - IPart= 8 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 4 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 3 NShTot= 35 NBatch= 25 AvBLen= 1.4 - IPart= 2 NShTot= 37 NBatch= 27 AvBLen= 1.4 - IPart= 14 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 1 NShTot= 49 NBatch= 39 AvBLen= 1.3 - IPart= 0 NShTot= 52 NBatch= 41 AvBLen= 1.3 - IPart= 6 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 11 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 9 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 5 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 16 NShTot= 13 NBatch= 9 AvBLen= 1.4 - IPart= 19 NShTot= 11 NBatch= 7 AvBLen= 1.6 - IPart= 18 NShTot= 11 NBatch= 7 AvBLen= 1.6 - IPart= 10 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 13 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 12 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 17 NShTot= 12 NBatch= 8 AvBLen= 1.5 - IPart= 15 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 7 NShTot= 29 NBatch= 20 AvBLen= 1.5 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 100 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - PRISM was handed 33536633 working-precision words and 528 shell-pairs - IPart= 14 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 4 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 3 NShTot= 144 NBatch= 36 AvBLen= 4.0 - IPart= 2 NShTot= 148 NBatch= 37 AvBLen= 4.0 - IPart= 1 NShTot= 192 NBatch= 48 AvBLen= 4.0 - IPart= 10 NShTot= 108 NBatch= 27 AvBLen= 4.0 - IPart= 9 NShTot= 108 NBatch= 27 AvBLen= 4.0 - IPart= 12 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 13 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 17 NShTot= 48 NBatch= 12 AvBLen= 4.0 - IPart= 18 NShTot= 44 NBatch= 11 AvBLen= 4.0 - IPart= 0 NShTot= 208 NBatch= 52 AvBLen= 4.0 - IPart= 16 NShTot= 52 NBatch= 13 AvBLen= 4.0 - IPart= 19 NShTot= 44 NBatch= 11 AvBLen= 4.0 - IPart= 15 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 5 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 7 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 8 NShTot= 108 NBatch= 27 AvBLen= 4.0 - IPart= 11 NShTot= 108 NBatch= 27 AvBLen= 4.0 - IPart= 6 NShTot= 116 NBatch= 29 AvBLen= 4.0 - PrSmSu: NxtVal= 21. - Force l701 out - I= 0 X= 1.276255360465D-04 Y= 1.369375308460D-04 Z= 7.350360991021D-01 - I= 1 X= -7.395149427678D+00 Y= 3.553823489169D+00 Z= -2.036517706652D+00 - I= 2 X= 7.394519122198D+00 Y= -3.554132611246D+00 Z= -2.035319799665D+00 - I= 3 X= -1.543517226349D+00 Y= -2.545951256811D+00 Z= 2.036483809550D+00 - I= 4 X= 1.544147531829D+00 Y= 2.546260378888D+00 Z= 2.035353696766D+00 - Leave Link 701 at Thu May 23 00:26:59 2019, MaxMem= 671088640 cpu: 4.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 00:26:59 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 671029529 working-precision words and 528 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 139656 NTPThr= 100 NPartT= 20 Incr= 69 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 12 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 15 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 10 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 9 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 5 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - IPart= 16 NShTot= 6627 NShNF= 6627 NShFF= 0 MinMC= 7 - NShCPU= 6627 NBCPU= 693 AvBCPU= 9.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 6735 NShNF= 6735 NShFF= 0 MinMC= 7 - NShCPU= 6735 NBCPU= 711 AvBCPU= 9.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 6901 NShNF= 6901 NShFF= 0 MinMC= 7 - NShCPU= 6901 NBCPU= 729 AvBCPU= 9.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 7114 NShNF= 7114 NShFF= 0 MinMC= 7 - NShCPU= 7114 NBCPU= 808 AvBCPU= 8.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 6700 NShNF= 6700 NShFF= 0 MinMC= 7 - NShCPU= 6700 NBCPU= 711 AvBCPU= 9.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 7050 NShNF= 7050 NShFF= 0 MinMC= 7 - NShCPU= 7050 NBCPU= 791 AvBCPU= 8.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 7103 NShNF= 7103 NShFF= 0 MinMC= 7 - NShCPU= 7103 NBCPU= 805 AvBCPU= 8.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 7182 NShNF= 7182 NShFF= 0 MinMC= 7 - NShCPU= 7182 NBCPU= 827 AvBCPU= 8.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 7411 NShNF= 7411 NShFF= 0 MinMC= 7 - NShCPU= 7411 NBCPU= 935 AvBCPU= 7.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 7347 NShNF= 7347 NShFF= 0 MinMC= 7 - NShCPU= 7347 NBCPU= 914 AvBCPU= 8.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 6746 NShNF= 6746 NShFF= 0 MinMC= 7 - NShCPU= 6746 NBCPU= 723 AvBCPU= 9.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 6780 NShNF= 6780 NShFF= 0 MinMC= 7 - NShCPU= 6780 NBCPU= 723 AvBCPU= 9.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 6579 NShNF= 6579 NShFF= 0 MinMC= 7 - NShCPU= 6579 NBCPU= 678 AvBCPU= 9.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 6583 NShNF= 6583 NShFF= 0 MinMC= 7 - NShCPU= 6583 NBCPU= 687 AvBCPU= 9.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 6976 NShNF= 6976 NShFF= 0 MinMC= 7 - NShCPU= 6976 NBCPU= 741 AvBCPU= 9.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 7416 NShNF= 7416 NShFF= 0 MinMC= 7 - NShCPU= 7416 NBCPU= 936 AvBCPU= 7.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 6940 NShNF= 6940 NShFF= 0 MinMC= 7 - NShCPU= 6940 NBCPU= 726 AvBCPU= 9.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 6533 NShNF= 6533 NShFF= 0 MinMC= 7 - NShCPU= 6533 NBCPU= 677 AvBCPU= 9.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 6999 NShNF= 6999 NShFF= 0 MinMC= 7 - NShCPU= 6999 NBCPU= 743 AvBCPU= 9.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 7524 NShNF= 7524 NShFF= 0 MinMC= 7 - NShCPU= 7524 NBCPU= 976 AvBCPU= 7.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 1381 LenVP= 33537160 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.99 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 5050 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 3 5122 of 5400 points in 5 batches and 39 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 13 4644 of 4790 points in 4 batches and 12 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 8 3628 of 3926 points in 4 batches and 50 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 16 4571 of 4748 points in 5 batches and 40 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 0 2849 of 2964 points in 3 batches and 21 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 11 4507 of 4748 points in 5 batches and 37 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 7 4570 of 4748 points in 5 batches and 33 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 17 3392 of 3616 points in 3 batches and 8 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 14 4498 of 4720 points in 4 batches and 22 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 15 4938 of 5120 points in 5 batches and 17 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 2 4406 of 4474 points in 3 batches and 13 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 4 4573 of 4622 points in 3 batches and 13 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 18 3018 of 3126 points in 2 batches and 26 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 6 4614 of 4678 points in 3 batches and 19 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 10 3404 of 3568 points in 4 batches and 32 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 1 3404 of 3568 points in 4 batches and 33 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 9 3383 of 3568 points in 4 batches and 30 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 12 6826 of 7192 points in 7 batches and 41 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 19 3397 of 3568 points in 4 batches and 35 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 5 6258 of 6392 points in 5 batches and 32 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - Force at end of L703 - I= 0 X= 1.276255360465D-04 Y= 1.369375308460D-04 Z= 7.350360991021D-01 - I= 1 X= 3.649548316716D-03 Y= -7.794126881451D-04 Z= 2.297329957761D-04 - I= 2 X= -3.722347312554D-03 Y= 6.623160413830D-04 Z= 1.596501140506D-04 - I= 3 X= 4.628365845563D-04 Y= 4.052512516042D-04 Z= -2.380243973543D-04 - I= 4 X= -3.900375887465D-04 Y= -2.881546048430D-04 Z= -1.513587124671D-04 - Leave Link 703 at Thu May 23 00:27:00 2019, MaxMem= 671088640 cpu: 16.7 elap: 0.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 87 IFX = 99 IFXYZ = 111 - IFFX = 123 IFFFX = 123 IFLen = 12 - IFFLen= 0 IFFFLn= 0 IEDerv= 123 - LEDerv= 629 IFroze= 922 ICStrt= 16639 - Dipole = 1.27625536D-04 1.36937531D-04 7.35036099D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.003649548 -0.000779413 0.000229733 - 2 8 -0.003722347 0.000662316 0.000159650 - 3 1 0.000462837 0.000405251 -0.000238024 - 4 1 -0.000390038 -0.000288155 -0.000151359 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003722347 RMS 0.001554366 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 628 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.002739236 0.002544728 0.000020166 - 2 8 0.002989570 -0.002306852 -0.000246834 - 3 1 -0.000631788 -0.000161116 -0.000099939 - 4 1 0.000381454 -0.000076761 0.000326607 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002989570 RMS 0.001554366 - Final forces over variables, Energy=-1.51548827D+02: - 2.17058914D-02 3.52617588D-03 3.82191041D-03 8.13517603D-04 - 8.34882269D-04-2.04949888D-03 - Leave Link 716 at Thu May 23 00:27:00 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.004118111 RMS 0.001731639 - Search for a local minimum. - Step number 3 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .17316D-02 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 2 3 - DE= -8.56D-04 DEPred=-5.97D-04 R= 1.43D+00 - TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 8.4853D-01 6.5151D-01 - Trust test= 1.43D+00 RLast= 2.17D-01 DXMaxT set to 6.52D-01 - The second derivative matrix: - R1 R2 R3 A1 A2 - R1 0.47923 - R2 -0.00100 0.44198 - R3 0.00090 0.02151 0.44029 - A1 0.08509 -0.00710 -0.00219 0.26994 - A2 0.08571 -0.00228 -0.00731 0.01000 0.27024 - D1 0.01437 -0.00262 -0.00267 -0.01039 -0.01021 - D1 - D1 0.01472 - ITU= 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.01281 0.22462 0.25993 0.41975 0.46276 - Eigenvalues --- 0.53652 - RFO step: Lambda=-3.37460733D-06 EMin= 1.28137235D-02 - Quartic linear search produced a step of 0.18588. - Iteration 1 RMS(Cart)= 0.01160724 RMS(Int)= 0.00010667 - Iteration 2 RMS(Cart)= 0.00007735 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.40D-02 DCOld= 1.00D+10 DXMaxT= 6.52D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.67877 0.00412 0.00943 0.00101 0.01043 2.68920 - R2 1.81936 0.00059 0.00089 0.00023 0.00111 1.82048 - R3 1.81967 0.00043 0.00105 -0.00037 0.00068 1.82035 - A1 1.76966 0.00051 -0.00407 0.00162 -0.00245 1.76721 - A2 1.76985 0.00047 -0.00402 0.00141 -0.00261 1.76724 - D1 -1.94634 -0.00013 -0.03881 0.00941 -0.02939 -1.97574 - Item Value Threshold Converged? - Maximum Force 0.004118 0.000450 NO - RMS Force 0.001732 0.000300 NO - Maximum Displacement 0.013998 0.001800 NO - RMS Displacement 0.011611 0.001200 NO - Predicted change in Energy=-2.080771D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 00:27:00 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.540511 0.466606 0.053400 - 2 8 0 0.570754 -0.421619 0.017936 - 3 1 0 -1.276538 -0.149879 -0.025723 - 4 1 0 0.918418 -0.323538 0.910925 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 - 1 O 0.000000 - 2 O 1.423064 0.000000 - 3 H 0.963354 1.867682 0.000000 - 4 H 1.867659 0.963286 2.392761 0.000000 - Stoichiometry H2O2 - Framework group C1[X(H2O2)] - Deg. of freedom 6 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 3.89D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.702264 0.114479 -0.057778 - 2 8 0 0.702264 -0.114461 -0.057796 - 3 1 0 -1.014718 -0.633850 0.462248 - 4 1 0 1.014719 0.633701 0.462344 - --------------------------------------------------------------------- - Rotational constants (GHZ): 307.3297892 27.3737945 26.4862758 - Leave Link 202 at Thu May 23 00:27:00 2019, MaxMem= 671088640 cpu: 0.1 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 68 were deleted. - There are 100 symmetry adapted cartesian basis functions of A symmetry. - There are 88 symmetry adapted basis functions of A symmetry. - 88 basis functions, 138 primitive gaussians, 100 cartesian basis functions - 9 alpha electrons 9 beta electrons - nuclear repulsion energy 37.3426370864 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 00:27:00 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 88 RedAO= T EigKep= 2.93D-03 NBF= 88 - NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 100 100 100 100 100 MxSgAt= 4 MxSgA2= 4. - Leave Link 302 at Thu May 23 00:27:00 2019, MaxMem= 671088640 cpu: 4.0 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 00:27:01 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-18417.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 1.000000 -0.000123 0.000011 -0.000149 Ang= -0.02 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Thu May 23 00:27:01 2019, MaxMem= 671088640 cpu: 1.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=26188250. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 663396154 LenY= 663385713 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -151.548786795699 - DIIS: error= 6.71D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -151.548786795699 IErMin= 1 ErrMin= 6.71D-04 - ErrMax= 6.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-05 BMatP= 5.79D-05 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.71D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.309 Goal= None Shift= 0.000 - RMSDP=8.55D-05 MaxDP=1.07D-03 OVMax= 2.88D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -151.548847975674 Delta-E= -0.000061179975 Rises=F Damp=F - DIIS: error= 1.09D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -151.548847975674 IErMin= 2 ErrMin= 1.09D-04 - ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 5.79D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 - Coeff-Com: -0.122D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.121D+00 0.112D+01 - Gap= 0.432 Goal= None Shift= 0.000 - RMSDP=2.21D-05 MaxDP=3.37D-04 DE=-6.12D-05 OVMax= 9.13D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -151.548850771427 Delta-E= -0.000002795753 Rises=F Damp=F - DIIS: error= 2.92D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -151.548850771427 IErMin= 3 ErrMin= 2.92D-05 - ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-08 BMatP= 1.55D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.169D-01 0.463D-01 0.971D+00 - Coeff: -0.169D-01 0.463D-01 0.971D+00 - Gap= 0.432 Goal= None Shift= 0.000 - RMSDP=5.51D-06 MaxDP=7.66D-05 DE=-2.80D-06 OVMax= 2.02D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -151.548850900343 Delta-E= -0.000000128915 Rises=F Damp=F - DIIS: error= 2.46D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -151.548850900343 IErMin= 4 ErrMin= 2.46D-05 - ErrMax= 2.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-08 BMatP= 8.77D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.442D-02-0.881D-01 0.430D+00 0.654D+00 - Coeff: 0.442D-02-0.881D-01 0.430D+00 0.654D+00 - Gap= 0.432 Goal= None Shift= 0.000 - RMSDP=1.85D-06 MaxDP=2.48D-05 DE=-1.29D-07 OVMax= 8.35D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -151.548850937293 Delta-E= -0.000000036950 Rises=F Damp=F - DIIS: error= 4.70D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -151.548850937293 IErMin= 5 ErrMin= 4.70D-06 - ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-09 BMatP= 4.59D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.388D-02-0.446D-01 0.526D-01 0.248D+00 0.740D+00 - Coeff: 0.388D-02-0.446D-01 0.526D-01 0.248D+00 0.740D+00 - Gap= 0.432 Goal= None Shift= 0.000 - RMSDP=7.22D-07 MaxDP=9.01D-06 DE=-3.70D-08 OVMax= 3.10D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -151.548850940987 Delta-E= -0.000000003694 Rises=F Damp=F - DIIS: error= 2.17D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -151.548850940987 IErMin= 6 ErrMin= 2.17D-06 - ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-10 BMatP= 4.07D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.135D-02-0.104D-01-0.379D-01 0.295D-01 0.377D+00 0.640D+00 - Coeff: 0.135D-02-0.104D-01-0.379D-01 0.295D-01 0.377D+00 0.640D+00 - Gap= 0.432 Goal= None Shift= 0.000 - RMSDP=2.70D-07 MaxDP=4.12D-06 DE=-3.69D-09 OVMax= 1.06D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -151.548850941750 Delta-E= -0.000000000763 Rises=F Damp=F - DIIS: error= 5.58D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -151.548850941750 IErMin= 7 ErrMin= 5.58D-07 - ErrMax= 5.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 9.26D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.206D-03 0.396D-02-0.152D-01-0.260D-01-0.928D-02 0.156D+00 - Coeff-Com: 0.891D+00 - Coeff: -0.206D-03 0.396D-02-0.152D-01-0.260D-01-0.928D-02 0.156D+00 - Coeff: 0.891D+00 - Gap= 0.432 Goal= None Shift= 0.000 - RMSDP=7.87D-08 MaxDP=1.27D-06 DE=-7.63D-10 OVMax= 3.40D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -151.548850941790 Delta-E= -0.000000000040 Rises=F Damp=F - DIIS: error= 8.62D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -151.548850941790 IErMin= 8 ErrMin= 8.62D-08 - ErrMax= 8.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-13 BMatP= 3.48D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.396D-04 0.360D-03 0.877D-03-0.141D-02-0.846D-02-0.145D-01 - Coeff-Com: -0.137D-01 0.104D+01 - Coeff: -0.396D-04 0.360D-03 0.877D-03-0.141D-02-0.846D-02-0.145D-01 - Coeff: -0.137D-01 0.104D+01 - Gap= 0.432 Goal= None Shift= 0.000 - RMSDP=1.67D-08 MaxDP=1.80D-07 DE=-4.05D-11 OVMax= 9.14D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -151.548850941791 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 4.05D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -151.548850941791 IErMin= 9 ErrMin= 4.05D-08 - ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-14 BMatP= 5.94D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.150D-04-0.271D-03 0.669D-03 0.181D-02 0.221D-02-0.102D-01 - Coeff-Com: -0.721D-01 0.157D-01 0.106D+01 - Coeff: 0.150D-04-0.271D-03 0.669D-03 0.181D-02 0.221D-02-0.102D-01 - Coeff: -0.721D-01 0.157D-01 0.106D+01 - Gap= 0.432 Goal= None Shift= 0.000 - RMSDP=6.21D-09 MaxDP=7.09D-08 DE=-8.53D-13 OVMax= 4.13D-07 - - SCF Done: E(RM062X) = -151.548850942 A.U. after 9 cycles - NFock= 9 Conv=0.62D-08 -V/T= 2.0045 - KE= 1.508728048509D+02 PE=-4.333171113425D+02 EE= 9.355281846339D+01 - Leave Link 502 at Thu May 23 00:27:02 2019, MaxMem= 671088640 cpu: 34.0 elap: 1.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.21D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 5. - PRISM was handed 671014435 working-precision words and 528 shell-pairs - IPart= 0 NShTot= 528 NBatch= 41 AvBLen= 12.9 - PrSmSu: NxtVal= 6. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 100 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - IPart= 16 NShTot= 13 NBatch= 9 AvBLen= 1.4 - IPart= 17 NShTot= 12 NBatch= 8 AvBLen= 1.5 - IPart= 3 NShTot= 35 NBatch= 25 AvBLen= 1.4 - IPart= 0 NShTot= 53 NBatch= 42 AvBLen= 1.3 - IPart= 18 NShTot= 11 NBatch= 7 AvBLen= 1.6 - IPart= 15 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 9 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 13 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 6 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 5 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 7 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 12 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 8 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 14 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 10 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 4 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 11 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 2 NShTot= 36 NBatch= 26 AvBLen= 1.4 - IPart= 19 NShTot= 11 NBatch= 7 AvBLen= 1.6 - IPart= 1 NShTot= 49 NBatch= 39 AvBLen= 1.3 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 100 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - IPart= 17 NShTot= 48 NBatch= 12 AvBLen= 4.0 - IPart= 16 NShTot= 52 NBatch= 13 AvBLen= 4.0 - IPart= 3 NShTot= 144 NBatch= 36 AvBLen= 4.0 - IPart= 0 NShTot= 212 NBatch= 53 AvBLen= 4.0 - IPart= 12 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 7 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 4 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 10 NShTot= 104 NBatch= 26 AvBLen= 4.0 - IPart= 15 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 5 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 6 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 13 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 1 NShTot= 196 NBatch= 49 AvBLen= 4.0 - IPart= 19 NShTot= 44 NBatch= 11 AvBLen= 4.0 - IPart= 18 NShTot= 44 NBatch= 11 AvBLen= 4.0 - IPart= 8 NShTot= 108 NBatch= 27 AvBLen= 4.0 - IPart= 14 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 9 NShTot= 108 NBatch= 27 AvBLen= 4.0 - IPart= 11 NShTot= 104 NBatch= 26 AvBLen= 4.0 - IPart= 2 NShTot= 148 NBatch= 37 AvBLen= 4.0 - PrSmSu: NxtVal= 21. - Force l701 out - I= 0 X= -4.669667532431D-06 Y= -9.559031696993D-05 Z= 7.200803692683D-01 - I= 1 X= -7.363709200782D+00 Y= 3.584981557909D+00 Z= -1.995422280431D+00 - I= 2 X= 7.363498602570D+00 Y= -3.584493401670D+00 Z= -1.996079994803D+00 - I= 3 X= -1.547622318424D+00 Y= -2.575103705832D+00 Z= 1.995464041169D+00 - I= 4 X= 1.547832916635D+00 Y= 2.574615549593D+00 Z= 1.996038234065D+00 - Leave Link 701 at Thu May 23 00:27:03 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 00:27:03 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 671029529 working-precision words and 528 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 139656 NTPThr= 100 NPartT= 20 Incr= 69 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 13 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 11 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 3 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 12 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 1 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 16 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 18 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 14 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - IPart= 5 NShTot= 7113 NShNF= 7113 NShFF= 0 MinMC= 7 - NShCPU= 7113 NBCPU= 807 AvBCPU= 8.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 7182 NShNF= 7182 NShFF= 0 MinMC= 7 - NShCPU= 7182 NBCPU= 827 AvBCPU= 8.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 7410 NShNF= 7410 NShFF= 0 MinMC= 7 - NShCPU= 7410 NBCPU= 935 AvBCPU= 7.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 7344 NShNF= 7344 NShFF= 0 MinMC= 7 - NShCPU= 7344 NBCPU= 913 AvBCPU= 8.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 7411 NShNF= 7411 NShFF= 0 MinMC= 7 - NShCPU= 7411 NBCPU= 935 AvBCPU= 7.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 6976 NShNF= 6976 NShFF= 0 MinMC= 7 - NShCPU= 6976 NBCPU= 741 AvBCPU= 9.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 6699 NShNF= 6699 NShFF= 0 MinMC= 7 - NShCPU= 6699 NBCPU= 710 AvBCPU= 9.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 6530 NShNF= 6530 NShFF= 0 MinMC= 7 - NShCPU= 6530 NBCPU= 675 AvBCPU= 9.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 6626 NShNF= 6626 NShFF= 0 MinMC= 7 - NShCPU= 6626 NBCPU= 693 AvBCPU= 9.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 6897 NShNF= 6897 NShFF= 0 MinMC= 7 - NShCPU= 6897 NBCPU= 727 AvBCPU= 9.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 6576 NShNF= 6576 NShFF= 0 MinMC= 7 - NShCPU= 6576 NBCPU= 678 AvBCPU= 9.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 6780 NShNF= 6780 NShFF= 0 MinMC= 7 - NShCPU= 6780 NBCPU= 723 AvBCPU= 9.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 6999 NShNF= 6999 NShFF= 0 MinMC= 7 - NShCPU= 6999 NBCPU= 743 AvBCPU= 9.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 6583 NShNF= 6583 NShFF= 0 MinMC= 7 - NShCPU= 6583 NBCPU= 687 AvBCPU= 9.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 7049 NShNF= 7049 NShFF= 0 MinMC= 7 - NShCPU= 7049 NBCPU= 790 AvBCPU= 8.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 6734 NShNF= 6734 NShFF= 0 MinMC= 7 - NShCPU= 6734 NBCPU= 711 AvBCPU= 9.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 6940 NShNF= 6940 NShFF= 0 MinMC= 7 - NShCPU= 6940 NBCPU= 726 AvBCPU= 9.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 7103 NShNF= 7103 NShFF= 0 MinMC= 7 - NShCPU= 7103 NBCPU= 805 AvBCPU= 8.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 6746 NShNF= 6746 NShFF= 0 MinMC= 7 - NShCPU= 6746 NBCPU= 723 AvBCPU= 9.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 7523 NShNF= 7523 NShFF= 0 MinMC= 7 - NShCPU= 7523 NBCPU= 976 AvBCPU= 7.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 1381 LenVP= 33537160 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.99 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 5050 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 0 3351 of 3568 points in 4 batches and 36 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 11 2804 of 2964 points in 3 batches and 22 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 1 5621 of 5942 points in 7 batches and 29 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 12 3414 of 3568 points in 4 batches and 33 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 4 4598 of 4720 points in 4 batches and 16 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 3 4449 of 4474 points in 3 batches and 11 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 5 4589 of 4720 points in 4 batches and 19 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 7 3934 of 4220 points in 4 batches and 18 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 9 3537 of 3730 points in 3 batches and 41 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 13 3411 of 3568 points in 4 batches and 30 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 8 3800 of 3898 points in 3 batches and 29 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 6 5367 of 5724 points in 6 batches and 46 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 18 3405 of 3568 points in 4 batches and 24 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 16 4047 of 4144 points in 4 batches and 17 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 19 5564 of 5830 points in 5 batches and 34 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 15 4136 of 4192 points in 3 batches and 15 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 14 3812 of 3940 points in 4 batches and 26 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 2 4129 of 4200 points in 3 batches and 17 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 10 6874 of 7172 points in 5 batches and 46 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 17 5170 of 5394 points in 5 batches and 35 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - Force at end of L703 - I= 0 X= -4.669667532431D-06 Y= -9.559031696993D-05 Z= 7.200803692683D-01 - I= 1 X= 5.229638793240D-04 Y= 3.659717072058D-05 Z= 2.090552218625D-05 - I= 2 X= -5.043339066608D-04 Y= 1.752593325310D-05 Z= 6.096058210714D-05 - I= 3 X= 3.450588764342D-05 Y= -6.595309360558D-05 Z= -2.231356934956D-05 - I= 4 X= -5.313586028266D-05 Y= 1.182998963500D-05 Z= -5.955253494427D-05 - Leave Link 703 at Thu May 23 00:27:04 2019, MaxMem= 671088640 cpu: 18.3 elap: 0.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 87 IFX = 99 IFXYZ = 111 - IFFX = 123 IFFFX = 123 IFLen = 12 - IFFLen= 0 IFFFLn= 0 IEDerv= 123 - LEDerv= 629 IFroze= 922 ICStrt= 16639 - Dipole =-4.66966753D-06-9.55903170D-05 7.20080369D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000522964 0.000036597 0.000020906 - 2 8 -0.000504334 0.000017526 0.000060961 - 3 1 0.000034506 -0.000065953 -0.000022314 - 4 1 -0.000053136 0.000011830 -0.000059553 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000522964 RMS 0.000213345 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 628 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000450886 0.000256542 -0.000078458 - 2 8 0.000445632 -0.000243658 -0.000020460 - 3 1 -0.000013388 0.000052593 0.000055616 - 4 1 0.000018641 -0.000065477 0.000043303 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000450886 RMS 0.000213345 - Final forces over variables, Energy=-1.51548851D+02: - 4.11811107D-03 5.93779088D-04 4.32427071D-04 5.07783065D-04 - 4.68250587D-04-1.26237797D-04 - Leave Link 716 at Thu May 23 00:27:04 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000554222 RMS 0.000235736 - Search for a local minimum. - Step number 4 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .23574D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 3 4 - DE= -2.37D-05 DEPred=-2.08D-05 R= 1.14D+00 - TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 1.0957D+00 9.4266D-02 - Trust test= 1.14D+00 RLast= 3.14D-02 DXMaxT set to 6.52D-01 - The second derivative matrix: - R1 R2 R3 A1 A2 - R1 0.41608 - R2 0.00726 0.44250 - R3 0.00330 0.02159 0.44060 - A1 0.07601 -0.00611 -0.00187 0.26869 - A2 0.07703 -0.00111 -0.00676 0.00879 0.26904 - D1 0.01361 -0.00070 -0.00039 -0.01063 -0.01053 - D1 - D1 0.01400 - ITU= 1 1 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.01208 0.21984 0.25993 0.41996 0.46299 - Eigenvalues --- 0.47614 - RFO step: Lambda=-9.65728366D-07 EMin= 1.20764138D-02 - Quartic linear search produced a step of 0.06426. - Iteration 1 RMS(Cart)= 0.00203476 RMS(Int)= 0.00000420 - Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.45D-03 DCOld= 1.00D+10 DXMaxT= 6.52D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.68920 0.00055 0.00067 0.00039 0.00106 2.69026 - R2 1.82048 -0.00003 0.00007 -0.00014 -0.00007 1.82040 - R3 1.82035 0.00004 0.00004 0.00005 0.00010 1.82045 - A1 1.76721 0.00009 -0.00016 0.00041 0.00026 1.76747 - A2 1.76724 0.00008 -0.00017 0.00039 0.00023 1.76747 - D1 -1.97574 0.00009 -0.00189 0.00757 0.00568 -1.97006 - Item Value Threshold Converged? - Maximum Force 0.000554 0.000450 NO - RMS Force 0.000236 0.000300 YES - Maximum Displacement 0.002447 0.001800 NO - RMS Displacement 0.002034 0.001200 NO - Predicted change in Energy=-5.821723D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 00:27:04 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.540656 0.466927 0.052137 - 2 8 0 0.571704 -0.420855 0.017443 - 3 1 0 -1.276428 -0.150128 -0.024428 - 4 1 0 0.917503 -0.324375 0.911386 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 - 1 O 0.000000 - 2 O 1.423625 0.000000 - 3 H 0.963317 1.868326 0.000000 - 4 H 1.868340 0.963338 2.391536 0.000000 - Stoichiometry H2O2 - Framework group C1[X(H2O2)] - Deg. of freedom 6 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 7.01D-04 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.702591 0.114208 -0.058035 - 2 8 0 0.702590 -0.114213 -0.058031 - 3 1 0 -1.014701 -0.632621 0.464279 - 4 1 0 1.014709 0.632662 0.464252 - --------------------------------------------------------------------- - Rotational constants (GHZ): 307.3210846 27.3463502 26.4726583 - Leave Link 202 at Thu May 23 00:27:04 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 68 were deleted. - There are 100 symmetry adapted cartesian basis functions of A symmetry. - There are 88 symmetry adapted basis functions of A symmetry. - 88 basis functions, 138 primitive gaussians, 100 cartesian basis functions - 9 alpha electrons 9 beta electrons - nuclear repulsion energy 37.3317032053 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 00:27:04 2019, MaxMem= 671088640 cpu: 1.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 88 RedAO= T EigKep= 2.92D-03 NBF= 88 - NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 100 100 100 100 100 MxSgAt= 4 MxSgA2= 4. - Leave Link 302 at Thu May 23 00:27:04 2019, MaxMem= 671088640 cpu: 3.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 00:27:04 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-18417.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000066 -0.000000 -0.000056 Ang= 0.01 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Thu May 23 00:27:04 2019, MaxMem= 671088640 cpu: 1.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=26188250. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 663396154 LenY= 663385713 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -151.548849690565 - DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -151.548849690565 IErMin= 1 ErrMin= 1.29D-04 - ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 1.88D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.309 Goal= None Shift= 0.000 - RMSDP=1.58D-05 MaxDP=2.07D-04 OVMax= 4.80D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -151.548851607830 Delta-E= -0.000001917266 Rises=F Damp=F - DIIS: error= 2.01D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -151.548851607830 IErMin= 2 ErrMin= 2.01D-05 - ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-08 BMatP= 1.88D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.110D+00 0.111D+01 - Coeff: -0.110D+00 0.111D+01 - Gap= 0.432 Goal= None Shift= 0.000 - RMSDP=3.99D-06 MaxDP=6.23D-05 DE=-1.92D-06 OVMax= 1.34D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -151.548851691839 Delta-E= -0.000000084009 Rises=F Damp=F - DIIS: error= 1.17D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -151.548851691839 IErMin= 3 ErrMin= 1.17D-05 - ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 5.72D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.464D-01 0.315D+00 0.731D+00 - Coeff: -0.464D-01 0.315D+00 0.731D+00 - Gap= 0.432 Goal= None Shift= 0.000 - RMSDP=1.01D-06 MaxDP=1.44D-05 DE=-8.40D-08 OVMax= 4.22D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -151.548851700297 Delta-E= -0.000000008458 Rises=F Damp=F - DIIS: error= 3.49D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -151.548851700297 IErMin= 4 ErrMin= 3.49D-06 - ErrMax= 3.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 1.09D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.256D-02-0.745D-01 0.271D+00 0.801D+00 - Coeff: 0.256D-02-0.745D-01 0.271D+00 0.801D+00 - Gap= 0.432 Goal= None Shift= 0.000 - RMSDP=5.38D-07 MaxDP=8.11D-06 DE=-8.46D-09 OVMax= 1.89D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -151.548851702329 Delta-E= -0.000000002033 Rises=F Damp=F - DIIS: error= 1.25D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -151.548851702329 IErMin= 5 ErrMin= 1.25D-06 - ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 2.23D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.461D-02-0.616D-01 0.736D-01 0.364D+00 0.620D+00 - Coeff: 0.461D-02-0.616D-01 0.736D-01 0.364D+00 0.620D+00 - Gap= 0.432 Goal= None Shift= 0.000 - RMSDP=1.43D-07 MaxDP=1.84D-06 DE=-2.03D-09 OVMax= 5.55D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -151.548851702533 Delta-E= -0.000000000204 Rises=F Damp=F - DIIS: error= 5.10D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -151.548851702533 IErMin= 6 ErrMin= 5.10D-07 - ErrMax= 5.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-11 BMatP= 2.61D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.195D-02-0.181D-01-0.228D-01 0.108D-01 0.289D+00 0.739D+00 - Coeff: 0.195D-02-0.181D-01-0.228D-01 0.108D-01 0.289D+00 0.739D+00 - Gap= 0.432 Goal= None Shift= 0.000 - RMSDP=7.44D-08 MaxDP=1.05D-06 DE=-2.04D-10 OVMax= 3.43D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -151.548851702572 Delta-E= -0.000000000039 Rises=F Damp=F - DIIS: error= 7.81D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -151.548851702572 IErMin= 7 ErrMin= 7.81D-08 - ErrMax= 7.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-13 BMatP= 3.92D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.236D-03 0.419D-02-0.669D-02-0.286D-01-0.361D-01 0.659D-01 - Coeff-Com: 0.100D+01 - Coeff: -0.236D-03 0.419D-02-0.669D-02-0.286D-01-0.361D-01 0.659D-01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - RMSDP=1.98D-08 MaxDP=2.98D-07 DE=-3.91D-11 OVMax= 9.58D-07 - - Cycle 8 Pass 1 IDiag 1: - E= -151.548851702574 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 1.37D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -151.548851702574 IErMin= 8 ErrMin= 1.37D-08 - ErrMax= 1.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-14 BMatP= 7.04D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.487D-04 0.494D-03 0.613D-03-0.234D-03-0.949D-02-0.213D-01 - Coeff-Com: 0.382D-01 0.992D+00 - Coeff: -0.487D-04 0.494D-03 0.613D-03-0.234D-03-0.949D-02-0.213D-01 - Coeff: 0.382D-01 0.992D+00 - Gap= 0.432 Goal= None Shift= 0.000 - RMSDP=3.18D-09 MaxDP=2.95D-08 DE=-1.53D-12 OVMax= 1.92D-07 - - SCF Done: E(RM062X) = -151.548851703 A.U. after 8 cycles - NFock= 8 Conv=0.32D-08 -V/T= 2.0045 - KE= 1.508717063252D+02 PE=-4.332944429539D+02 EE= 9.354218172080D+01 - Leave Link 502 at Thu May 23 00:27:06 2019, MaxMem= 671088640 cpu: 31.4 elap: 1.7 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.18D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 5. - PRISM was handed 671014435 working-precision words and 528 shell-pairs - IPart= 0 NShTot= 528 NBatch= 41 AvBLen= 12.9 - PrSmSu: NxtVal= 6. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 100 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - IPart= 18 NShTot= 11 NBatch= 7 AvBLen= 1.6 - IPart= 16 NShTot= 13 NBatch= 9 AvBLen= 1.4 - IPart= 19 NShTot= 11 NBatch= 7 AvBLen= 1.6 - IPart= 15 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 17 NShTot= 12 NBatch= 8 AvBLen= 1.5 - IPart= 0 NShTot= 53 NBatch= 42 AvBLen= 1.3 - IPart= 3 NShTot= 35 NBatch= 25 AvBLen= 1.4 - IPart= 1 NShTot= 49 NBatch= 39 AvBLen= 1.3 - IPart= 2 NShTot= 36 NBatch= 26 AvBLen= 1.4 - IPart= 6 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 14 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 13 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 4 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 11 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 9 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 7 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 12 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 8 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 10 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 5 NShTot= 29 NBatch= 20 AvBLen= 1.5 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 100 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - IPart= 18 NShTot= 44 NBatch= 11 AvBLen= 4.0 - IPart= 17 NShTot= 48 NBatch= 12 AvBLen= 4.0 - IPart= 0 NShTot= 212 NBatch= 53 AvBLen= 4.0 - IPart= 15 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 16 NShTot= 52 NBatch= 13 AvBLen= 4.0 - IPart= 19 NShTot= 44 NBatch= 11 AvBLen= 4.0 - IPart= 1 NShTot= 196 NBatch= 49 AvBLen= 4.0 - IPart= 4 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 5 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 3 NShTot= 144 NBatch= 36 AvBLen= 4.0 - IPart= 6 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 2 NShTot= 148 NBatch= 37 AvBLen= 4.0 - IPart= 14 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 12 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 9 NShTot= 108 NBatch= 27 AvBLen= 4.0 - IPart= 11 NShTot= 104 NBatch= 26 AvBLen= 4.0 - IPart= 8 NShTot= 108 NBatch= 27 AvBLen= 4.0 - IPart= 13 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 10 NShTot= 104 NBatch= 26 AvBLen= 4.0 - IPart= 7 NShTot= 116 NBatch= 29 AvBLen= 4.0 - PrSmSu: NxtVal= 21. - Force l701 out - I= 0 X= 6.099350352340D-06 Y= 2.655890750192D-05 Z= 7.230781457432D-01 - I= 1 X= -7.364317911961D+00 Y= 3.574117802021D+00 Z= -2.003028849836D+00 - I= 2 X= 7.364339889870D+00 Y= -3.574237783703D+00 Z= -2.002836460780D+00 - I= 3 X= -1.545557779744D+00 Y= -2.568389568914D+00 Z= 2.003018332790D+00 - I= 4 X= 1.545535801835D+00 Y= 2.568509550596D+00 Z= 2.002846977826D+00 - Leave Link 701 at Thu May 23 00:27:06 2019, MaxMem= 671088640 cpu: 4.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 00:27:06 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 671029529 working-precision words and 528 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 139656 NTPThr= 100 NPartT= 20 Incr= 69 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 15 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 9 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 13 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 6 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 3 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 2 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 8 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 7 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - IPart= 8 NShTot= 6999 NShNF= 6999 NShFF= 0 MinMC= 7 - NShCPU= 6999 NBCPU= 743 AvBCPU= 9.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 6897 NShNF= 6897 NShFF= 0 MinMC= 7 - NShCPU= 6897 NBCPU= 727 AvBCPU= 9.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 6940 NShNF= 6940 NShFF= 0 MinMC= 7 - NShCPU= 6940 NBCPU= 726 AvBCPU= 9.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 6976 NShNF= 6976 NShFF= 0 MinMC= 7 - NShCPU= 6976 NBCPU= 741 AvBCPU= 9.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 7103 NShNF= 7103 NShFF= 0 MinMC= 7 - NShCPU= 7103 NBCPU= 805 AvBCPU= 8.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 7049 NShNF= 7049 NShFF= 0 MinMC= 7 - NShCPU= 7049 NBCPU= 790 AvBCPU= 8.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 7182 NShNF= 7182 NShFF= 0 MinMC= 7 - NShCPU= 7182 NBCPU= 827 AvBCPU= 8.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 7409 NShNF= 7409 NShFF= 0 MinMC= 7 - NShCPU= 7409 NBCPU= 935 AvBCPU= 7.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 7410 NShNF= 7410 NShFF= 0 MinMC= 7 - NShCPU= 7410 NBCPU= 935 AvBCPU= 7.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 7113 NShNF= 7113 NShFF= 0 MinMC= 7 - NShCPU= 7113 NBCPU= 807 AvBCPU= 8.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 7343 NShNF= 7343 NShFF= 0 MinMC= 7 - NShCPU= 7343 NBCPU= 913 AvBCPU= 8.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 7523 NShNF= 7523 NShFF= 0 MinMC= 7 - NShCPU= 7523 NBCPU= 976 AvBCPU= 7.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 6583 NShNF= 6583 NShFF= 0 MinMC= 7 - NShCPU= 6583 NBCPU= 687 AvBCPU= 9.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 6699 NShNF= 6699 NShFF= 0 MinMC= 7 - NShCPU= 6699 NBCPU= 710 AvBCPU= 9.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 6529 NShNF= 6529 NShFF= 0 MinMC= 7 - NShCPU= 6529 NBCPU= 675 AvBCPU= 9.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 6626 NShNF= 6626 NShFF= 0 MinMC= 7 - NShCPU= 6626 NBCPU= 693 AvBCPU= 9.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 6746 NShNF= 6746 NShFF= 0 MinMC= 7 - NShCPU= 6746 NBCPU= 723 AvBCPU= 9.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 6576 NShNF= 6576 NShFF= 0 MinMC= 7 - NShCPU= 6576 NBCPU= 678 AvBCPU= 9.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 6734 NShNF= 6734 NShFF= 0 MinMC= 7 - NShCPU= 6734 NBCPU= 711 AvBCPU= 9.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 6780 NShNF= 6780 NShFF= 0 MinMC= 7 - NShCPU= 6780 NBCPU= 723 AvBCPU= 9.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 1381 LenVP= 33537160 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.99 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 5050 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 9 5606 of 6012 points in 6 batches and 44 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 2 5528 of 5956 points in 7 batches and 55 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 7 4250 of 4306 points in 3 batches and 18 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 11 4609 of 4734 points in 5 batches and 32 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 8 4506 of 4748 points in 5 batches and 38 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 14 2792 of 2964 points in 3 batches and 24 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 15 3394 of 3616 points in 3 batches and 8 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 6 4588 of 4748 points in 5 batches and 36 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 18 3140 of 3322 points in 3 batches and 41 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 1 4915 of 5120 points in 5 batches and 20 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 0 4644 of 4768 points in 3 batches and 17 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 10 5036 of 5226 points in 4 batches and 41 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 19 3019 of 3126 points in 2 batches and 27 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 4 4965 of 5106 points in 5 batches and 15 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 5 4416 of 4474 points in 3 batches and 14 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 17 3417 of 3568 points in 4 batches and 15 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 3 5829 of 5984 points in 5 batches and 31 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 13 3406 of 3568 points in 4 batches and 31 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 16 3384 of 3568 points in 4 batches and 29 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 12 4562 of 4622 points in 3 batches and 13 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - Force at end of L703 - I= 0 X= 6.099350352340D-06 Y= 2.655890750192D-05 Z= 7.230781457432D-01 - I= 1 X= 1.040649328896D-04 Y= -2.263237499456D-05 Z= 3.480953489277D-05 - I= 2 X= -1.110386898935D-04 Y= 6.016809214859D-06 Z= 2.318548449187D-05 - I= 3 X= 8.062991409874D-06 Y= 6.816729151371D-06 Z= -3.481243065551D-05 - I= 4 X= -1.089234434870D-06 Y= 9.798836629660D-06 Z= -2.318258873002D-05 - Leave Link 703 at Thu May 23 00:27:07 2019, MaxMem= 671088640 cpu: 17.2 elap: 0.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 87 IFX = 99 IFXYZ = 111 - IFFX = 123 IFFFX = 123 IFLen = 12 - IFFLen= 0 IFFFLn= 0 IEDerv= 123 - LEDerv= 629 IFroze= 922 ICStrt= 16639 - Dipole = 6.09935035D-06 2.65589075D-05 7.23078146D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000104065 -0.000022632 0.000034810 - 2 8 -0.000111039 0.000006017 0.000023185 - 3 1 0.000008063 0.000006817 -0.000034812 - 4 1 -0.000001089 0.000009799 -0.000023183 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000111039 RMS 0.000047797 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 628 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000067278 0.000087065 -0.000021134 - 2 8 0.000100987 -0.000050241 -0.000013446 - 3 1 -0.000022373 -0.000017900 0.000022415 - 4 1 -0.000011336 -0.000018924 0.000012165 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000100987 RMS 0.000047797 - Final forces over variables, Energy=-1.51548852D+02: - 5.54221949D-04-2.74763170D-05 4.07319863D-05 9.15644139D-05 - 8.47786283D-05 9.10086912D-05 - Leave Link 716 at Thu May 23 00:27:07 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000112323 RMS 0.000050406 - Search for a local minimum. - Step number 5 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .50406D-04 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - DE= -7.61D-07 DEPred=-5.82D-07 R= 1.31D+00 - Trust test= 1.31D+00 RLast= 5.79D-03 DXMaxT set to 6.52D-01 - The second derivative matrix: - R1 R2 R3 A1 A2 - R1 0.39842 - R2 -0.01326 0.44473 - R3 0.00106 0.01767 0.43611 - A1 0.08362 -0.01117 -0.00250 0.27184 - A2 0.08414 -0.00551 -0.00696 0.01174 0.27180 - D1 -0.00386 -0.00122 -0.00097 -0.01253 -0.01231 - D1 - D1 0.01026 - ITU= 0 1 1 1 0 - Eigenvalues --- 0.00908 0.20983 0.25992 0.42079 0.44977 - Eigenvalues --- 0.48378 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 - RFO step: Lambda=-2.31000609D-07. - NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -7.61D-07 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.1883513987D-02 NUsed= 2 OKEnD=F EnDIS=F - InvSVX: RCond= 8.37D-06 Info= 0 Equed=N FErr= 3.52D-15 BErr= 2.98D-17 - DidBck=F Rises=F RFO-DIIS coefs: 1.79043 -0.79043 - Iteration 1 RMS(Cart)= 0.00166810 RMS(Int)= 0.00000272 - Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.06D-03 DCOld= 1.00D+10 DXMaxT= 6.52D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.69026 0.00011 0.00084 -0.00056 0.00028 2.69054 - R2 1.82040 0.00003 -0.00006 0.00014 0.00009 1.82049 - R3 1.82045 0.00001 0.00008 -0.00005 0.00002 1.82047 - A1 1.76747 0.00000 0.00020 -0.00007 0.00013 1.76760 - A2 1.76747 0.00000 0.00018 -0.00006 0.00012 1.76759 - D1 -1.97006 0.00004 0.00449 0.00011 0.00460 -1.96546 - Item Value Threshold Converged? - Maximum Force 0.000112 0.000450 YES - RMS Force 0.000050 0.000300 YES - Maximum Displacement 0.002060 0.001800 NO - RMS Displacement 0.001668 0.001200 NO - Predicted change in Energy=-1.155010D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 00:27:08 2019, MaxMem= 671088640 cpu: 1.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.540595 0.467153 0.051149 - 2 8 0 0.572333 -0.420175 0.017021 - 3 1 0 -1.276225 -0.150396 -0.023338 - 4 1 0 0.916610 -0.325013 0.911706 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 - 1 O 0.000000 - 2 O 1.423771 0.000000 - 3 H 0.963362 1.868575 0.000000 - 4 H 1.868563 0.963350 2.390256 0.000000 - Stoichiometry H2O2 - Framework group C1[X(H2O2)] - Deg. of freedom 6 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 4.76D-04 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.702696 0.114009 -0.058234 - 2 8 0 0.702697 -0.114007 -0.058235 - 3 1 0 -1.014520 -0.631745 0.465869 - 4 1 0 1.014511 0.631724 0.465884 - --------------------------------------------------------------------- - Rotational constants (GHZ): 307.2906620 27.3355994 26.4723260 - Leave Link 202 at Thu May 23 00:27:08 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 68 were deleted. - There are 100 symmetry adapted cartesian basis functions of A symmetry. - There are 88 symmetry adapted basis functions of A symmetry. - 88 basis functions, 138 primitive gaussians, 100 cartesian basis functions - 9 alpha electrons 9 beta electrons - nuclear repulsion energy 37.3285455304 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 00:27:08 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 88 RedAO= T EigKep= 2.92D-03 NBF= 88 - NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 100 100 100 100 100 MxSgAt= 4 MxSgA2= 4. - Leave Link 302 at Thu May 23 00:27:08 2019, MaxMem= 671088640 cpu: 3.9 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 00:27:08 2019, MaxMem= 671088640 cpu: 1.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-18417.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000022 0.000001 -0.000040 Ang= -0.01 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Thu May 23 00:27:08 2019, MaxMem= 671088640 cpu: 2.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=26188250. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 663396154 LenY= 663385713 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -151.548850571049 - DIIS: error= 1.03D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -151.548850571049 IErMin= 1 ErrMin= 1.03D-04 - ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 1.18D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.309 Goal= None Shift= 0.000 - RMSDP=1.26D-05 MaxDP=1.68D-04 OVMax= 3.98D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -151.548851765438 Delta-E= -0.000001194389 Rises=F Damp=F - DIIS: error= 1.53D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -151.548851765438 IErMin= 2 ErrMin= 1.53D-05 - ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 1.18D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.117D+00 0.112D+01 - Coeff: -0.117D+00 0.112D+01 - Gap= 0.433 Goal= None Shift= 0.000 - RMSDP=3.21D-06 MaxDP=5.11D-05 DE=-1.19D-06 OVMax= 1.14D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -151.548851819502 Delta-E= -0.000000054065 Rises=F Damp=F - DIIS: error= 7.95D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -151.548851819502 IErMin= 3 ErrMin= 7.95D-06 - ErrMax= 7.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 3.47D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.397D-01 0.259D+00 0.781D+00 - Coeff: -0.397D-01 0.259D+00 0.781D+00 - Gap= 0.433 Goal= None Shift= 0.000 - RMSDP=7.90D-07 MaxDP=1.05D-05 DE=-5.41D-08 OVMax= 3.37D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -151.548851823732 Delta-E= -0.000000004230 Rises=F Damp=F - DIIS: error= 2.85D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -151.548851823732 IErMin= 4 ErrMin= 2.85D-06 - ErrMax= 2.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 4.83D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.503D-02-0.917D-01 0.297D+00 0.789D+00 - Coeff: 0.503D-02-0.917D-01 0.297D+00 0.789D+00 - Gap= 0.433 Goal= None Shift= 0.000 - RMSDP=4.03D-07 MaxDP=5.97D-06 DE=-4.23D-09 OVMax= 1.41D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -151.548851824917 Delta-E= -0.000000001185 Rises=F Damp=F - DIIS: error= 7.38D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -151.548851824917 IErMin= 5 ErrMin= 7.38D-07 - ErrMax= 7.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-11 BMatP= 1.26D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.440D-02-0.536D-01 0.505D-01 0.259D+00 0.740D+00 - Coeff: 0.440D-02-0.536D-01 0.505D-01 0.259D+00 0.740D+00 - Gap= 0.433 Goal= None Shift= 0.000 - RMSDP=1.04D-07 MaxDP=1.36D-06 DE=-1.19D-09 OVMax= 4.40D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -151.548851824985 Delta-E= -0.000000000067 Rises=F Damp=F - DIIS: error= 3.82D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -151.548851824985 IErMin= 6 ErrMin= 3.82D-07 - ErrMax= 3.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 7.30D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.173D-02-0.158D-01-0.233D-01 0.968D-02 0.405D+00 0.623D+00 - Coeff: 0.173D-02-0.158D-01-0.233D-01 0.968D-02 0.405D+00 0.623D+00 - Gap= 0.433 Goal= None Shift= 0.000 - RMSDP=4.35D-08 MaxDP=6.10D-07 DE=-6.74D-11 OVMax= 1.86D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -151.548851825004 Delta-E= -0.000000000019 Rises=F Damp=F - DIIS: error= 5.70D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -151.548851825004 IErMin= 7 ErrMin= 5.70D-08 - ErrMax= 5.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-13 BMatP= 2.38D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.235D-03 0.421D-02-0.910D-02-0.290D-01-0.225D-01 0.127D+00 - Coeff-Com: 0.930D+00 - Coeff: -0.235D-03 0.421D-02-0.910D-02-0.290D-01-0.225D-01 0.127D+00 - Coeff: 0.930D+00 - Gap= 0.433 Goal= None Shift= 0.000 - RMSDP=1.30D-08 MaxDP=2.10D-07 DE=-1.92D-11 OVMax= 5.17D-07 - - Cycle 8 Pass 1 IDiag 1: - E= -151.548851825004 Delta-E= -0.000000000000 Rises=F Damp=F - DIIS: error= 6.23D-09 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -151.548851825004 IErMin= 8 ErrMin= 6.23D-09 - ErrMax= 6.23D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-15 BMatP= 6.38D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.469D-04 0.561D-03-0.182D-03-0.162D-02-0.898D-02-0.577D-02 - Coeff-Com: 0.518D-01 0.964D+00 - Coeff: -0.469D-04 0.561D-03-0.182D-03-0.162D-02-0.898D-02-0.577D-02 - Coeff: 0.518D-01 0.964D+00 - Gap= 0.433 Goal= None Shift= 0.000 - RMSDP=1.61D-09 MaxDP=2.11D-08 DE=-3.41D-13 OVMax= 5.79D-08 - - SCF Done: E(RM062X) = -151.548851825 A.U. after 8 cycles - NFock= 8 Conv=0.16D-08 -V/T= 2.0045 - KE= 1.508713057183D+02 PE=-4.332877335476D+02 EE= 9.353903047390D+01 - Leave Link 502 at Thu May 23 00:27:10 2019, MaxMem= 671088640 cpu: 32.0 elap: 1.7 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 1.61D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 5. - PRISM was handed 671014435 working-precision words and 528 shell-pairs - IPart= 0 NShTot= 528 NBatch= 41 AvBLen= 12.9 - PrSmSu: NxtVal= 6. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 100 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - PRISM was handed 33535267 working-precision words and 528 shell-pairs - IPart= 19 NShTot= 11 NBatch= 7 AvBLen= 1.6 - IPart= 13 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 9 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 0 NShTot= 53 NBatch= 42 AvBLen= 1.3 - IPart= 16 NShTot= 13 NBatch= 9 AvBLen= 1.4 - IPart= 4 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 15 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 8 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 5 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 17 NShTot= 12 NBatch= 8 AvBLen= 1.5 - IPart= 18 NShTot= 11 NBatch= 7 AvBLen= 1.6 - IPart= 10 NShTot= 27 NBatch= 20 AvBLen= 1.4 - IPart= 3 NShTot= 35 NBatch= 25 AvBLen= 1.4 - IPart= 12 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 6 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 7 NShTot= 29 NBatch= 20 AvBLen= 1.5 - IPart= 14 NShTot= 21 NBatch= 15 AvBLen= 1.4 - IPart= 1 NShTot= 49 NBatch= 39 AvBLen= 1.3 - IPart= 2 NShTot= 36 NBatch= 26 AvBLen= 1.4 - IPart= 11 NShTot= 27 NBatch= 20 AvBLen= 1.4 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 100 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - PRISM was handed 33536650 working-precision words and 528 shell-pairs - IPart= 19 NShTot= 44 NBatch= 11 AvBLen= 4.0 - IPart= 9 NShTot= 108 NBatch= 27 AvBLen= 4.0 - IPart= 13 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 0 NShTot= 212 NBatch= 53 AvBLen= 4.0 - IPart= 18 NShTot= 44 NBatch= 11 AvBLen= 4.0 - IPart= 11 NShTot= 104 NBatch= 26 AvBLen= 4.0 - IPart= 15 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 17 NShTot= 48 NBatch= 12 AvBLen= 4.0 - IPart= 4 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 16 NShTot= 52 NBatch= 13 AvBLen= 4.0 - IPart= 6 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 14 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 3 NShTot= 144 NBatch= 36 AvBLen= 4.0 - IPart= 2 NShTot= 148 NBatch= 37 AvBLen= 4.0 - IPart= 8 NShTot= 108 NBatch= 27 AvBLen= 4.0 - IPart= 12 NShTot= 84 NBatch= 21 AvBLen= 4.0 - IPart= 5 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 1 NShTot= 196 NBatch= 49 AvBLen= 4.0 - IPart= 7 NShTot= 116 NBatch= 29 AvBLen= 4.0 - IPart= 10 NShTot= 104 NBatch= 26 AvBLen= 4.0 - PrSmSu: NxtVal= 21. - Force l701 out - I= 0 X= -5.645397605392D-06 Y= -1.377977750527D-05 Z= 7.255047914801D-01 - I= 1 X= -7.366177327670D+00 Y= 3.566947494622D+00 Z= -2.008882627409D+00 - I= 2 X= 7.366184737986D+00 Y= -3.566893312775D+00 Z= -2.008987506378D+00 - I= 3 X= -1.543479957190D+00 Y= -2.563673553400D+00 Z= 2.008887525903D+00 - I= 4 X= 1.543472546873D+00 Y= 2.563619371553D+00 Z= 2.008982607884D+00 - Leave Link 701 at Thu May 23 00:27:10 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 00:27:10 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 671029529 working-precision words and 528 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 139656 NTPThr= 100 NPartT= 20 Incr= 69 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 3 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 11 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 15 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 13 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 16 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 9 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - PrismC: IPart= 12 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=F LinDyn=F Incr= 69 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33537159 working-precision words and 528 shell-pairs - IPart= 5 NShTot= 7113 NShNF= 7113 NShFF= 0 MinMC= 7 - NShCPU= 7113 NBCPU= 807 AvBCPU= 8.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 7182 NShNF= 7182 NShFF= 0 MinMC= 7 - NShCPU= 7182 NBCPU= 827 AvBCPU= 8.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 7410 NShNF= 7410 NShFF= 0 MinMC= 7 - NShCPU= 7410 NBCPU= 935 AvBCPU= 7.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 7343 NShNF= 7343 NShFF= 0 MinMC= 7 - NShCPU= 7343 NBCPU= 913 AvBCPU= 8.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 7409 NShNF= 7409 NShFF= 0 MinMC= 7 - NShCPU= 7409 NBCPU= 935 AvBCPU= 7.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 6746 NShNF= 6746 NShFF= 0 MinMC= 7 - NShCPU= 6746 NBCPU= 723 AvBCPU= 9.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 6940 NShNF= 6940 NShFF= 0 MinMC= 7 - NShCPU= 6940 NBCPU= 726 AvBCPU= 9.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 6780 NShNF= 6780 NShFF= 0 MinMC= 7 - NShCPU= 6780 NBCPU= 723 AvBCPU= 9.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 6626 NShNF= 6626 NShFF= 0 MinMC= 7 - NShCPU= 6626 NBCPU= 693 AvBCPU= 9.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 6699 NShNF= 6699 NShFF= 0 MinMC= 7 - NShCPU= 6699 NBCPU= 710 AvBCPU= 9.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 6529 NShNF= 6529 NShFF= 0 MinMC= 7 - NShCPU= 6529 NBCPU= 675 AvBCPU= 9.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 6583 NShNF= 6583 NShFF= 0 MinMC= 7 - NShCPU= 6583 NBCPU= 687 AvBCPU= 9.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 7523 NShNF= 7523 NShFF= 0 MinMC= 7 - NShCPU= 7523 NBCPU= 976 AvBCPU= 7.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 6897 NShNF= 6897 NShFF= 0 MinMC= 7 - NShCPU= 6897 NBCPU= 727 AvBCPU= 9.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 7049 NShNF= 7049 NShFF= 0 MinMC= 7 - NShCPU= 7049 NBCPU= 790 AvBCPU= 8.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 7103 NShNF= 7103 NShFF= 0 MinMC= 7 - NShCPU= 7103 NBCPU= 805 AvBCPU= 8.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 6976 NShNF= 6976 NShFF= 0 MinMC= 7 - NShCPU= 6976 NBCPU= 741 AvBCPU= 9.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 6999 NShNF= 6999 NShFF= 0 MinMC= 7 - NShCPU= 6999 NBCPU= 743 AvBCPU= 9.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 6734 NShNF= 6734 NShFF= 0 MinMC= 7 - NShCPU= 6734 NBCPU= 711 AvBCPU= 9.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 6576 NShNF= 6576 NShFF= 0 MinMC= 7 - NShCPU= 6576 NBCPU= 678 AvBCPU= 9.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 1381 LenVP= 33537160 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.99 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 5050 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 0 2408 of 2408 points in 1 batches and 5 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 5 4587 of 4720 points in 4 batches and 16 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 1 4593 of 4734 points in 5 batches and 13 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 15 3398 of 3568 points in 4 batches and 26 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 4 5770 of 6118 points in 6 batches and 74 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 10 3648 of 3926 points in 4 batches and 49 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 6 4306 of 4544 points in 5 batches and 26 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 11 3567 of 3730 points in 3 batches and 33 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 14 4582 of 4748 points in 5 batches and 38 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 9 3375 of 3568 points in 4 batches and 40 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 19 4558 of 4748 points in 5 batches and 34 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 2 5070 of 5212 points in 4 batches and 15 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 17 4034 of 4144 points in 4 batches and 15 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 16 3992 of 4144 points in 4 batches and 22 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 8 3937 of 4144 points in 4 batches and 26 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 18 3392 of 3568 points in 4 batches and 31 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 7 4181 of 4270 points in 3 batches and 11 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 13 5810 of 6032 points in 4 batches and 13 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 3 6727 of 7010 points in 6 batches and 37 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - IPart= 12 4073 of 4200 points in 3 batches and 28 microbatches, Max-NSigAt= 4 Max-NSgAt2= 4 - Force at end of L703 - I= 0 X= -5.645397605392D-06 Y= -1.377977750527D-05 Z= 7.255047914801D-01 - I= 1 X= -8.904904618134D-06 Y= 7.711251388542D-07 Z= -1.509115213683D-06 - I= 2 X= 1.345938109498D-05 Y= 8.685491940330D-06 Z= 4.788630863839D-06 - I= 3 X= -6.790124455813D-06 Y= -5.986273164726D-06 Z= 1.715562777616D-06 - I= 4 X= 2.235647996285D-06 Y= -3.470343909129D-06 Z= -4.995078425107D-06 - Leave Link 703 at Thu May 23 00:27:11 2019, MaxMem= 671088640 cpu: 17.4 elap: 0.9 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 87 IFX = 99 IFXYZ = 111 - IFFX = 123 IFFFX = 123 IFLen = 12 - IFFLen= 0 IFFFLn= 0 IEDerv= 123 - LEDerv= 629 IFroze= 922 ICStrt= 16639 - Dipole =-5.64539761D-06-1.37797775D-05 7.25504791D-01 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000008905 0.000000771 -0.000001509 - 2 8 0.000013459 0.000008685 0.000004789 - 3 1 -0.000006790 -0.000005986 0.000001716 - 4 1 0.000002236 -0.000003470 -0.000004995 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000013459 RMS 0.000006381 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 628 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000006736 -0.000005906 0.000001381 - 2 8 -0.000012870 0.000003333 -0.000010138 - 3 1 0.000008626 0.000001492 0.000002873 - 4 1 -0.000002492 0.000001081 0.000005883 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000012870 RMS 0.000006381 - Final forces over variables, Energy=-1.51548852D+02: - 1.12323021D-04 2.74314647D-05 5.98065847D-06 1.13699056D-06 - 1.09722208D-06 4.28628034D-05 - Leave Link 716 at Thu May 23 00:27:11 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000015665 RMS 0.000009262 - Search for a local minimum. - Step number 6 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .92622D-05 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 - DE= -1.22D-07 DEPred=-1.16D-07 R= 1.06D+00 - Trust test= 1.06D+00 RLast= 4.61D-03 DXMaxT set to 6.52D-01 - The second derivative matrix: - R1 R2 R3 A1 A2 - R1 0.38849 - R2 0.00783 0.43973 - R3 0.00274 0.01296 0.43541 - A1 0.08274 -0.00643 0.00016 0.27194 - A2 0.08286 -0.00080 -0.00430 0.01170 0.27162 - D1 -0.00020 -0.00110 -0.00231 -0.01041 -0.01038 - D1 - D1 0.00923 - ITU= 0 0 1 1 1 0 - Eigenvalues --- 0.00831 0.20805 0.25993 0.42452 0.45026 - Eigenvalues --- 0.46535 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 - RFO step: Lambda=-1.17801353D-09. - NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -1.22D-07 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.1345387787D-03 NUsed= 3 OKEnD=F EnDIS=F - InvSVX: RCond= 1.86D-08 Info= 0 Equed=N FErr= 9.14D-14 BErr= 4.68D-17 - DIIS inversion failure, remove point 3. - InvSVX: RCond= 5.32D-06 Info= 0 Equed=N FErr= 1.09D-15 BErr= 9.34D-17 - RFO-DIIS uses 2 points instead of 3 - DidBck=F Rises=F RFO-DIIS coefs: 1.06995 -0.06995 0.00000 - Iteration 1 RMS(Cart)= 0.00012952 RMS(Int)= 0.00000001 - Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.60D-04 DCOld= 1.00D+10 DXMaxT= 6.52D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.69054 -0.00002 0.00002 -0.00005 -0.00004 2.69050 - R2 1.82049 -0.00001 0.00001 -0.00002 -0.00002 1.82048 - R3 1.82047 0.00001 0.00000 0.00001 0.00001 1.82048 - A1 1.76760 -0.00001 0.00001 -0.00002 -0.00001 1.76758 - A2 1.76759 -0.00001 0.00001 -0.00002 -0.00001 1.76758 - D1 -1.96546 0.00000 0.00032 0.00000 0.00033 -1.96513 - Item Value Threshold Converged? - Maximum Force 0.000016 0.000450 YES - RMS Force 0.000009 0.000300 YES - Maximum Displacement 0.000160 0.001800 YES - RMS Displacement 0.000130 0.001200 YES - Predicted change in Energy=-1.005345D-09 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4238 -DE/DX = 0.0 ! - ! R2 R(1,3) 0.9634 -DE/DX = 0.0 ! - ! R3 R(2,4) 0.9634 -DE/DX = 0.0 ! - ! A1 A(2,1,3) 101.2758 -DE/DX = 0.0 ! - ! A2 A(1,2,4) 101.2755 -DE/DX = 0.0 ! - ! D1 D(3,1,2,4) -112.6123 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Lowest energy point so far. Saving SCF results. - Largest change from initial coordinates is atom 3 0.093 Angstoms. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 00:27:11 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.540595 0.467153 0.051149 - 2 8 0 0.572333 -0.420175 0.017021 - 3 1 0 -1.276225 -0.150396 -0.023338 - 4 1 0 0.916610 -0.325013 0.911706 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 - 1 O 0.000000 - 2 O 1.423771 0.000000 - 3 H 0.963362 1.868575 0.000000 - 4 H 1.868563 0.963350 2.390256 0.000000 - Stoichiometry H2O2 - Framework group C1[X(H2O2)] - Deg. of freedom 6 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 2.65D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.702696 0.114009 -0.058234 - 2 8 0 0.702697 -0.114007 -0.058235 - 3 1 0 -1.014520 -0.631745 0.465869 - 4 1 0 1.014511 0.631724 0.465884 - --------------------------------------------------------------------- - Rotational constants (GHZ): 307.2906620 27.3355994 26.4723260 - Leave Link 202 at Thu May 23 00:27:11 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -19.68162 -19.68144 -1.26079 -1.01281 -0.61622 - Alpha occ. eigenvalues -- -0.58646 -0.51251 -0.40342 -0.36727 - Alpha virt. eigenvalues -- 0.06536 0.06765 0.14790 0.43077 0.44566 - Alpha virt. eigenvalues -- 0.54260 0.54343 0.61135 0.64479 0.68235 - Alpha virt. eigenvalues -- 0.70890 0.72766 0.73660 0.86084 0.86549 - Alpha virt. eigenvalues -- 1.11204 1.13707 1.34487 1.42546 1.47874 - Alpha virt. eigenvalues -- 1.56265 1.76925 1.85509 1.86116 1.92526 - Alpha virt. eigenvalues -- 1.97693 2.12215 2.18072 2.26948 2.54528 - Alpha virt. eigenvalues -- 2.65605 3.17085 3.21402 3.28499 3.29628 - Alpha virt. eigenvalues -- 3.39116 3.47119 3.48293 3.58671 3.67530 - Alpha virt. eigenvalues -- 3.70963 3.72189 3.78686 3.86301 3.94868 - Alpha virt. eigenvalues -- 4.06064 4.12895 4.19400 4.35721 4.46451 - Alpha virt. eigenvalues -- 4.50758 4.78588 4.85326 4.98603 5.04283 - Alpha virt. eigenvalues -- 5.16493 5.29441 5.57246 5.88674 5.89317 - Alpha virt. eigenvalues -- 6.15755 6.29908 6.35065 6.35636 6.38450 - Alpha virt. eigenvalues -- 6.40224 6.59165 6.60276 6.60750 6.69771 - Alpha virt. eigenvalues -- 6.72061 6.77472 6.88515 7.06926 7.11254 - Alpha virt. eigenvalues -- 7.49883 7.61694 10.54558 11.16506 - Condensed to atoms (all electrons): - 1 2 3 4 - 1 O 7.920615 0.061566 0.315135 -0.027563 - 2 O 0.061566 7.920607 -0.027563 0.315138 - 3 H 0.315135 -0.027563 0.444905 -0.002230 - 4 H -0.027563 0.315138 -0.002230 0.444907 - Mulliken charges: - 1 - 1 O -0.269753 - 2 O -0.269748 - 3 H 0.269753 - 4 H 0.269748 - Sum of Mulliken charges = 0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.000000 - 2 O 0.000000 - Electronic spatial extent (au): = 64.9838 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.0000 Y= -0.0000 Z= 1.8440 Tot= 1.8440 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -10.2888 YY= -10.5320 ZZ= -11.5711 - XY= 3.0660 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.5085 YY= 0.2653 ZZ= -0.7738 - XY= 3.0660 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -0.0000 YYY= -0.0001 ZZZ= 1.0961 XYY= -0.0001 - XXY= -0.0001 XXZ= 2.4803 XZZ= 0.0000 YZZ= 0.0000 - YYZ= 0.9662 XYZ= 1.5160 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -41.6099 YYYY= -10.8165 ZZZZ= -10.3616 XXXY= 4.0049 - XXXZ= 0.0000 YYYX= 2.5634 YYYZ= -0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -8.3708 XXZZ= -9.2300 YYZZ= -3.2128 - XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.0949 - N-N= 3.732854553040D+01 E-N=-4.332877334575D+02 KE= 1.508713057183D+02 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu May 23 00:27:12 2019, MaxMem= 671088640 cpu: 3.6 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l9999.exe) - - Test job not archived. - 1\1\GINC-C0089\FOpt\RM062X\CC-pVTZ\H2O2\HARMS.N\23-May-2019\0\\#p m062 - x/cc-pVTZ opt=(calcfc,maxcycles=900) freq IOP(7/33=1,2/16=3) scf=(maxc - ycle=900)\\Gaussian input prepared by ASE\\0,1\O,-0.5405945561,0.46715 - 31786,0.0511485883\O,0.5723325876,-0.420175014,0.0170211978\H,-1.27622 - 48649,-0.1503959528,-0.0233384384\H,0.9166095197,-0.3250127002,0.91170 - 59335\\Version=EM64L-G16RevA.03\State=1-A\HF=-151.5488518\RMSD=1.610e- - 09\RMSF=6.381e-06\Dipole=-0.270865,-0.3615578,0.5676841\Quadrupole=1.6 - 49346,-1.588717,-0.0606289,0.6899601,1.5008738,-0.3162299\PG=C01 [X(H2 - O2)]\\@ - - - I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 - WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON - Leave Link 9999 at Thu May 23 00:27:12 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.0 - Job cpu time: 0 days 0 hours 11 minutes 23.2 seconds. - Elapsed time: 0 days 0 hours 0 minutes 36.3 seconds. - File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 32 Scr= 32 - Normal termination of Gaussian 16 at Thu May 23 00:27:12 2019. - (Enter /shared/centos7/gaussian/g16/l1.exe) - Link1: Proceeding to internal job step number 2. - ---------------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RM062X/CC-pVTZ Fr - eq - ---------------------------------------------------------------------- - 1/6=900,10=4,29=7,30=1,38=1,40=1/1,3; - 2/12=2,40=1/2; - 3/5=16,6=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; - 4/5=101/1; - 5/5=2,7=900,38=6,98=1/2; - 8/6=4,10=90,11=11/1; - 11/6=1,8=1,9=11,15=111,16=1/1,2,10; - 10/6=1/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/8=1,10=1,25=1/1,2,3,16; - 1/6=900,10=4,30=1/3; - 99//99; - Leave Link 1 at Thu May 23 00:27:12 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l101.exe) - Structure from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-18417.chk" - ------------------------------ - Gaussian input prepared by ASE - ------------------------------ - Charge = 0 Multiplicity = 1 - Redundant internal coordinates found in file. (old form). - O,0,-0.5405945561,0.4671531786,0.0511485883 - O,0,0.5723325876,-0.420175014,0.0170211978 - H,0,-1.2762248649,-0.1503959528,-0.0233384384 - H,0,0.9166095197,-0.3250127002,0.9117059335 - Recover connectivity data from disk. - ITRead= 0 0 0 0 - MicOpt= -1 -1 -1 -1 - NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 - IAtWgt= 16 16 1 1 - AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250 - NucSpn= 0 0 1 1 - AtZEff= 5.6000000 5.6000000 1.0000000 1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 - AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000 - Leave Link 101 at Thu May 23 00:27:12 2019, MaxMem= 671088640 cpu: 6.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4238 calculate D2E/DX2 analytically ! - ! R2 R(1,3) 0.9634 calculate D2E/DX2 analytically ! - ! R3 R(2,4) 0.9634 calculate D2E/DX2 analytically ! - ! A1 A(2,1,3) 101.2758 calculate D2E/DX2 analytically ! - ! A2 A(1,2,4) 101.2755 calculate D2E/DX2 analytically ! - ! D1 D(3,1,2,4) -112.6123 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 2 maximum allowed number of steps= 2. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 00:27:12 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.540595 0.467153 0.051149 - 2 8 0 0.572333 -0.420175 0.017021 - 3 1 0 -1.276225 -0.150396 -0.023338 - 4 1 0 0.916610 -0.325013 0.911706 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 - 1 O 0.000000 - 2 O 1.423771 0.000000 - 3 H 0.963362 1.868575 0.000000 - 4 H 1.868563 0.963350 2.390256 0.000000 - Stoichiometry H2O2 - Framework group C1[X(H2O2)] - Deg. of freedom 6 - Full point group C1 NOp 1 - RotChk: IX=3 Diff= 3.59D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.702696 0.114009 -0.058234 - 2 8 0 0.702697 -0.114007 -0.058235 - 3 1 0 -1.014520 -0.631745 0.465869 - 4 1 0 1.014511 0.631724 0.465884 - --------------------------------------------------------------------- - Rotational constants (GHZ): 307.2906620 27.3355994 26.4723260 - Leave Link 202 at Thu May 23 00:27:12 2019, MaxMem= 671088640 cpu: 0.0 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 68 were deleted. - There are 100 symmetry adapted cartesian basis functions of A symmetry. - There are 88 symmetry adapted basis functions of A symmetry. - 88 basis functions, 138 primitive gaussians, 100 cartesian basis functions - 9 alpha electrons 9 beta electrons - nuclear repulsion energy 37.3285455304 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Thu May 23 00:27:12 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 88 RedAO= T EigKep= 2.92D-03 NBF= 88 - NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 100 100 100 100 100 MxSgAt= 4 MxSgA2= 4. - Leave Link 302 at Thu May 23 00:27:13 2019, MaxMem= 671088640 cpu: 4.0 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Thu May 23 00:27:13 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-18417.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Thu May 23 00:27:13 2019, MaxMem= 671088640 cpu: 2.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=26188250. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 663396154 LenY= 663385713 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -151.548851825005 - DIIS: error= 1.63D-09 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -151.548851825005 IErMin= 1 ErrMin= 1.63D-09 - ErrMax= 1.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-16 BMatP= 2.39D-16 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.433 Goal= None Shift= 0.000 - RMSDP=3.28D-10 MaxDP=2.98D-09 OVMax= 1.71D-08 - - SCF Done: E(RM062X) = -151.548851825 A.U. after 1 cycles - NFock= 1 Conv=0.33D-09 -V/T= 2.0045 - KE= 1.508713056738D+02 PE=-4.332877334130D+02 EE= 9.353903038378D+01 - Leave Link 502 at Thu May 23 00:27:13 2019, MaxMem= 671088640 cpu: 10.3 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 88 - NBasis= 88 NAE= 9 NBE= 9 NFC= 0 NFV= 0 - NROrb= 88 NOA= 9 NOB= 9 NVA= 79 NVB= 79 - Leave Link 801 at Thu May 23 00:27:14 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l1101.exe) - Using compressed storage, NAtomX= 4. - Will process 5 centers per pass. - Leave Link 1101 at Thu May 23 00:27:14 2019, MaxMem= 671088640 cpu: 3.9 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Thu May 23 00:27:14 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 4. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 671088232. - G2DrvN: will do 5 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Thu May 23 00:27:16 2019, MaxMem= 671088640 cpu: 46.2 elap: 2.3 - (Enter /shared/centos7/gaussian/g16/l1002.exe) - Minotr: Closed shell wavefunction. - IDoAtm=1111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - 1193 words used for storage of precomputed grid. - Keep R1 ints in memory in canonical form, NReq=26121925. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - MDV= 671088640 using IRadAn= 1. - Solving linear equations simultaneously, MaxMat= 0. - There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 12 vectors produced by pass 0 Test12= 4.74D-15 6.67D-09 XBig12= 6.02D+00 1.17D+00. - AX will form 12 AO Fock derivatives at one time. - 12 vectors produced by pass 1 Test12= 4.74D-15 6.67D-09 XBig12= 8.63D-01 3.24D-01. - 12 vectors produced by pass 2 Test12= 4.74D-15 6.67D-09 XBig12= 4.31D-02 8.31D-02. - 12 vectors produced by pass 3 Test12= 4.74D-15 6.67D-09 XBig12= 5.21D-04 4.87D-03. - 12 vectors produced by pass 4 Test12= 4.74D-15 6.67D-09 XBig12= 4.67D-06 6.18D-04. - 12 vectors produced by pass 5 Test12= 4.74D-15 6.67D-09 XBig12= 2.26D-08 3.54D-05. - 9 vectors produced by pass 6 Test12= 4.74D-15 6.67D-09 XBig12= 6.24D-11 1.54D-06. - 3 vectors produced by pass 7 Test12= 4.74D-15 6.67D-09 XBig12= 2.12D-13 1.19D-07. - InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 - Solved reduced A of dimension 84 with 12 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 11.67 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Thu May 23 00:27:20 2019, MaxMem= 671088640 cpu: 69.5 elap: 3.5 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -19.68162 -19.68144 -1.26079 -1.01281 -0.61622 - Alpha occ. eigenvalues -- -0.58646 -0.51251 -0.40342 -0.36727 - Alpha virt. eigenvalues -- 0.06536 0.06765 0.14790 0.43077 0.44566 - Alpha virt. eigenvalues -- 0.54260 0.54343 0.61135 0.64479 0.68235 - Alpha virt. eigenvalues -- 0.70890 0.72766 0.73660 0.86084 0.86549 - Alpha virt. eigenvalues -- 1.11204 1.13707 1.34487 1.42546 1.47874 - Alpha virt. eigenvalues -- 1.56265 1.76925 1.85509 1.86116 1.92526 - Alpha virt. eigenvalues -- 1.97693 2.12215 2.18072 2.26948 2.54528 - Alpha virt. eigenvalues -- 2.65605 3.17085 3.21402 3.28499 3.29628 - Alpha virt. eigenvalues -- 3.39116 3.47119 3.48293 3.58671 3.67530 - Alpha virt. eigenvalues -- 3.70963 3.72189 3.78686 3.86301 3.94868 - Alpha virt. eigenvalues -- 4.06064 4.12895 4.19400 4.35721 4.46451 - Alpha virt. eigenvalues -- 4.50758 4.78588 4.85326 4.98603 5.04283 - Alpha virt. eigenvalues -- 5.16493 5.29441 5.57246 5.88674 5.89317 - Alpha virt. eigenvalues -- 6.15755 6.29908 6.35065 6.35636 6.38450 - Alpha virt. eigenvalues -- 6.40224 6.59165 6.60276 6.60750 6.69771 - Alpha virt. eigenvalues -- 6.72061 6.77472 6.88515 7.06926 7.11254 - Alpha virt. eigenvalues -- 7.49883 7.61694 10.54558 11.16506 - Condensed to atoms (all electrons): - 1 2 3 4 - 1 O 7.920615 0.061566 0.315135 -0.027563 - 2 O 0.061566 7.920607 -0.027563 0.315138 - 3 H 0.315135 -0.027563 0.444905 -0.002230 - 4 H -0.027563 0.315138 -0.002230 0.444907 - Mulliken charges: - 1 - 1 O -0.269753 - 2 O -0.269748 - 3 H 0.269753 - 4 H 0.269748 - Sum of Mulliken charges = -0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.000000 - 2 O 0.000000 - APT charges: - 1 - 1 O -0.267946 - 2 O -0.267951 - 3 H 0.267948 - 4 H 0.267949 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 O 0.000002 - 2 O -0.000002 - Electronic spatial extent (au): = 64.9838 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.0000 Y= -0.0000 Z= 1.8440 Tot= 1.8440 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -10.2888 YY= -10.5320 ZZ= -11.5711 - XY= 3.0660 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.5085 YY= 0.2653 ZZ= -0.7738 - XY= 3.0660 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -0.0000 YYY= -0.0001 ZZZ= 1.0961 XYY= -0.0001 - XXY= -0.0001 XXZ= 2.4803 XZZ= 0.0000 YZZ= 0.0000 - YYZ= 0.9662 XYZ= 1.5160 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -41.6099 YYYY= -10.8165 ZZZZ= -10.3616 XXXY= 4.0049 - XXXZ= 0.0000 YYYX= 2.5634 YYYZ= -0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -8.3708 XXZZ= -9.2300 YYZZ= -3.2128 - XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.0949 - N-N= 3.732854553040D+01 E-N=-4.332877333664D+02 KE= 1.508713056738D+02 - Exact polarizability: 16.052 1.071 10.225 -0.000 -0.000 8.731 - Approx polarizability: 17.925 0.640 11.555 -0.000 -0.000 9.614 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Thu May 23 00:27:20 2019, MaxMem= 671088640 cpu: 3.3 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral second derivatives. - Leave Link 701 at Thu May 23 00:27:20 2019, MaxMem= 671088640 cpu: 6.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Thu May 23 00:27:20 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Thu May 23 00:27:26 2019, MaxMem= 671088640 cpu: 119.0 elap: 6.0 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-5.64851890D-06-1.37825467D-05 7.25504786D-01 - Polarizability= 1.60517635D+01 1.07064041D+00 1.02246270D+01 - -2.41847293D-05-3.30215146D-05 8.73055484D+00 - Full mass-weighted force constant matrix: - Low frequencies --- -51.5108 -20.8967 -15.7372 -0.0014 -0.0013 -0.0013 - Low frequencies --- 381.2836 1046.7581 1356.6358 - Diagonal vibrational polarizability: - 1.5766954 0.1441084 33.0391899 - Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering - activities (A**4/AMU), depolarization ratios for plane and unpolarized - incident light, reduced masses (AMU), force constants (mDyne/A), - and normal coordinates: - 1 2 3 - A A A - Frequencies -- 381.2790 1046.7581 1356.6340 - Red. masses -- 1.0833 14.5854 1.1083 - Frc consts -- 0.0928 9.4159 1.2018 - IR Inten -- 178.1089 1.0013 108.5640 - Atom AN X Y Z X Y Z X Y Z - 1 8 0.00 -0.03 -0.04 -0.66 0.12 -0.01 -0.04 0.01 -0.04 - 2 8 -0.00 0.03 -0.04 0.66 -0.12 -0.01 -0.04 0.01 0.04 - 3 1 0.04 0.39 0.59 0.05 -0.06 0.20 0.67 -0.21 0.06 - 4 1 -0.04 -0.39 0.59 -0.05 0.06 0.20 0.67 -0.21 -0.06 - 4 5 6 - A A A - Frequencies -- 1467.4489 3845.6346 3847.4456 - Red. masses -- 1.0900 1.0675 1.0697 - Frc consts -- 1.3829 9.3012 9.3298 - IR Inten -- 0.4445 73.1886 20.9980 - Atom AN X Y Z X Y Z X Y Z - 1 8 0.01 0.05 -0.01 -0.01 -0.04 0.03 0.02 0.03 -0.02 - 2 8 -0.01 -0.05 -0.01 -0.01 -0.03 -0.02 -0.02 -0.04 -0.03 - 3 1 0.68 -0.15 0.09 0.23 0.57 -0.40 -0.21 -0.53 0.36 - 4 1 -0.68 0.15 0.09 0.21 0.52 0.37 0.23 0.58 0.40 - - ------------------- - - Thermochemistry - - ------------------- - Temperature 298.150 Kelvin. Pressure 1.00000 Atm. - Atom 1 has atomic number 8 and mass 15.99491 - Atom 2 has atomic number 8 and mass 15.99491 - Atom 3 has atomic number 1 and mass 1.00783 - Atom 4 has atomic number 1 and mass 1.00783 - Molecular mass: 34.00548 amu. - Principal axes and moments of inertia in atomic units: - 1 2 3 - Eigenvalues -- 5.87308 66.02164 68.17464 - X 0.99713 0.07568 0.00000 - Y -0.07568 0.99713 -0.00000 - Z -0.00000 0.00000 1.00000 - This molecule is an asymmetric top. - Rotational symmetry number 1. - Rotational temperatures (Kelvin) 14.74763 1.31190 1.27047 - Rotational constants (GHZ): 307.29066 27.33560 26.47233 - Zero-point vibrational energy 71448.2 (Joules/Mol) - 17.07652 (Kcal/Mol) - Warning -- explicit consideration of 1 degrees of freedom as - vibrations may cause significant error - Vibrational temperatures: 548.58 1506.05 1951.89 2111.33 5533.01 - (Kelvin) 5535.62 - - Zero-point correction= 0.027213 (Hartree/Particle) - Thermal correction to Energy= 0.030419 - Thermal correction to Enthalpy= 0.031363 - Thermal correction to Gibbs Free Energy= 0.004960 - Sum of electronic and zero-point Energies= -151.521639 - Sum of electronic and thermal Energies= -151.518433 - Sum of electronic and thermal Enthalpies= -151.517489 - Sum of electronic and thermal Free Energies= -151.543892 - - E (Thermal) CV S - KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin - Total 19.088 8.007 55.570 - Electronic 0.000 0.000 0.000 - Translational 0.889 2.981 36.503 - Rotational 0.889 2.981 17.920 - Vibrational 17.311 2.045 1.147 - Vibration 1 0.751 1.510 1.034 - Q Log10(Q) Ln(Q) - Total Bot 0.522909D-02 -2.281574 -5.253519 - Total V=0 0.172030D+11 10.235603 23.568347 - Vib (Bot) 0.364515D-12 -12.438284 -28.640208 - Vib (Bot) 1 0.473783D+00 -0.324421 -0.747006 - Vib (V=0) 0.119920D+01 0.078893 0.181658 - Vib (V=0) 1 0.118882D+01 0.075115 0.172960 - Electronic 0.100000D+01 0.000000 0.000000 - Translational 0.779430D+07 6.891777 15.868904 - Rotational 0.184049D+04 3.264933 7.517786 - - Gaussian input prepared by AS - E - IR Spectrum - - 33 1 1 1 - 88 4 3 0 3 - 44 6 5 4 8 - 76 7 7 7 1 - - XX X X X X - XX X X - X X X - X X X - X X X - X X X - X X X - X X X - X X - X X - X X - X X - X - X - X - X - X - X - X - X - - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000006735 -0.000005909 0.000001381 - 2 8 -0.000012870 0.000003334 -0.000010136 - 3 1 0.000008627 0.000001495 0.000002874 - 4 1 -0.000002491 0.000001080 0.000005881 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000012870 RMS 0.000006381 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.541873D+00 - 2 0.107830D+00 0.409574D+00 - 3 0.537496D-01 0.281199D-01 0.309348D-01 - 4 -0.215791D+00 0.106781D+00 0.258773D-02 0.324334D+00 - 5 0.139455D+00 -0.133452D+00 -0.242741D-01 -0.135306D+00 0.148075D+00 - 6 -0.304243D-01 0.144791D-03 -0.366003D-01 0.167450D+00 0.808659D-01 - 7 -0.299708D+00 -0.216882D+00 -0.280019D-01 -0.320958D-01 -0.943541D-02 - 8 -0.274808D+00 -0.268372D+00 -0.318835D-01 0.448884D-01 0.100017D-01 - 9 -0.341473D-01 -0.252934D-01 -0.465058D-02 0.587215D-02 -0.105163D-02 - 10 -0.263739D-01 0.227152D-02 -0.283355D-01 -0.764478D-01 0.528640D-02 - 11 0.275229D-01 -0.775006D-02 0.280377D-01 -0.163629D-01 -0.246242D-01 - 12 0.108221D-01 -0.297130D-02 0.103161D-01 -0.175910D+00 -0.555402D-01 - 6 7 8 9 10 - 6 0.510004D+00 - 7 -0.565243D-02 0.336097D+00 - 8 0.590764D-02 0.225703D+00 0.260033D+00 - 9 -0.171269D-02 0.321494D-01 0.269677D-01 0.602836D-02 - 10 -0.131373D+00 -0.429296D-02 0.421638D-02 -0.387425D-02 0.107115D+00 - 11 -0.869184D-01 0.614348D-03 -0.166269D-02 -0.622689D-03 -0.117743D-01 - 12 -0.471691D+00 0.150486D-02 -0.991799D-03 0.334909D-03 0.163583D+00 - 11 12 - 11 0.340370D-01 - 12 0.595033D-01 0.461040D+00 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.375000D+00 - 2 -0.396391D-02 0.530297D+00 - 3 -0.396469D-02 -0.137629D-03 0.530343D+00 - 4 0.729879D-01 -0.299706D-02 0.577418D-03 0.228831D+00 - 5 0.729891D-01 0.577466D-03 -0.299670D-02 0.188378D-01 0.228831D+00 - 6 0.136485D-02 -0.215795D-02 -0.215759D-02 -0.886988D-02 -0.886965D-02 - 6 - 6 0.908629D-02 - Leave Link 716 at Thu May 23 00:27:27 2019, MaxMem= 671088640 cpu: 1.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.000015665 RMS 0.000009262 - Search for a local minimum. - Step number 1 out of a maximum of 2 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Second derivative matrix not updated -- analytic derivatives used. - The second derivative matrix: - R1 R2 R3 A1 A2 - R1 0.37500 - R2 -0.00396 0.53030 - R3 -0.00396 -0.00014 0.53034 - A1 0.07299 -0.00300 0.00058 0.22883 - A2 0.07299 0.00058 -0.00300 0.01884 0.22883 - D1 0.00136 -0.00216 -0.00216 -0.00887 -0.00887 - D1 - D1 0.00909 - ITU= 0 - Eigenvalues --- 0.00827 0.19080 0.20995 0.43230 0.53049 - Eigenvalues --- 0.53058 - Angle between quadratic step and forces= 73.98 degrees. - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.00013309 RMS(Int)= 0.00000001 - Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.67D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.69054 -0.00002 0.00000 -0.00004 -0.00004 2.69050 - R2 1.82049 -0.00001 0.00000 -0.00001 -0.00001 1.82048 - R3 1.82047 0.00001 0.00000 0.00001 0.00001 1.82048 - A1 1.76760 -0.00001 0.00000 -0.00002 -0.00002 1.76758 - A2 1.76759 -0.00001 0.00000 -0.00001 -0.00001 1.76758 - D1 -1.96546 0.00000 0.00000 0.00033 0.00033 -1.96512 - Item Value Threshold Converged? - Maximum Force 0.000016 0.000450 YES - RMS Force 0.000009 0.000300 YES - Maximum Displacement 0.000167 0.001800 YES - RMS Displacement 0.000133 0.001200 YES - Predicted change in Energy=-1.047691D-09 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4238 -DE/DX = 0.0 ! - ! R2 R(1,3) 0.9634 -DE/DX = 0.0 ! - ! R3 R(2,4) 0.9634 -DE/DX = 0.0 ! - ! A1 A(2,1,3) 101.2758 -DE/DX = 0.0 ! - ! A2 A(1,2,4) 101.2755 -DE/DX = 0.0 ! - ! D1 D(3,1,2,4) -112.6123 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Thu May 23 00:27:27 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l9999.exe) - - ---------------------------------------------------------------------- - - Electric dipole moment (input orientation): - (Debye = 10**-18 statcoulomb cm , SI units = C m) - (au) (Debye) (10**-30 SI) - Tot 0.725505D+00 0.184405D+01 0.615109D+01 - x -0.270865D+00 -0.688470D+00 -0.229649D+01 - y -0.361558D+00 -0.918988D+00 -0.306542D+01 - z 0.567684D+00 0.144291D+01 0.481303D+01 - - Dipole polarizability, Alpha (input orientation). - (esu units = cm**3 , SI units = C**2 m**2 J**-1) - Alpha(0;0): - (au) (10**-24 esu) (10**-40 SI) - iso 0.116690D+02 0.172916D+01 0.192396D+01 - aniso 0.695218D+01 0.103021D+01 0.114626D+01 - xx 0.149134D+02 0.220993D+01 0.245888D+01 - yx -0.242264D+01 -0.358999D+00 -0.399440D+00 - yy 0.106496D+02 0.157810D+01 0.175588D+01 - zx 0.140694D+01 0.208487D+00 0.231973D+00 - zy 0.662846D-01 0.982236D-02 0.109288D-01 - zz 0.944401D+01 0.139946D+01 0.155711D+01 - - ---------------------------------------------------------------------- - - Dipole orientation: - 8 -0.99775064 0.91459383 0.01709076 - 8 1.09186545 -0.78024882 0.01707479 - 1 -2.20992022 -0.01484548 1.00753289 - 1 2.30402877 0.14918613 1.00748550 - - Electric dipole moment (dipole orientation): - (Debye = 10**-18 statcoulomb cm , SI units = C m) - (au) (Debye) (10**-30 SI) - Tot 0.725505D+00 0.184405D+01 0.615109D+01 - x 0.000000D+00 0.000000D+00 0.000000D+00 - y 0.000000D+00 0.000000D+00 0.000000D+00 - z 0.725505D+00 0.184405D+01 0.615109D+01 - - Dipole polarizability, Alpha (dipole orientation). - (esu units = cm**3 , SI units = C**2 m**2 J**-1) - Alpha(0;0): - (au) (10**-24 esu) (10**-40 SI) - iso 0.116690D+02 0.172916D+01 0.192396D+01 - aniso 0.695218D+01 0.103021D+01 0.114626D+01 - xx 0.155340D+02 0.230190D+01 0.256121D+01 - yx -0.197366D+01 -0.292465D+00 -0.325412D+00 - yy 0.107424D+02 0.159186D+01 0.177118D+01 - zx -0.122763D-03 -0.181917D-04 -0.202409D-04 - zy -0.100008D-04 -0.148196D-05 -0.164891D-05 - zz 0.873055D+01 0.129373D+01 0.143947D+01 - - ---------------------------------------------------------------------- - - Test job not archived. - 1\1\GINC-C0089\Freq\RM062X\CC-pVTZ\H2O2\HARMS.N\23-May-2019\0\\#P Geom - =AllCheck Guess=TCheck SCRF=Check Test GenChk RM062X/CC-pVTZ Freq\\Gau - ssian input prepared by ASE\\0,1\O,-0.5405945561,0.4671531786,0.051148 - 5883\O,0.5723325876,-0.420175014,0.0170211978\H,-1.2762248649,-0.15039 - 59528,-0.0233384384\H,0.9166095197,-0.3250127002,0.9117059335\\Version - =EM64L-G16RevA.03\State=1-A\HF=-151.5488518\RMSD=3.279e-10\RMSF=6.381e - -06\ZeroPoint=0.0272132\Thermal=0.030419\Dipole=-0.270865,-0.3615578,0 - .5676841\DipoleDeriv=-0.2681605,0.0715157,-0.011042,-0.0144757,-0.1458 - 377,0.0088396,0.0517576,-0.0391395,-0.3898401,-0.2843316,-0.0859316,0. - 0261931,-0.0282278,-0.3455803,0.0421675,-0.0546257,0.1036439,-0.173940 - 8,0.2577726,-0.0293012,-0.0028831,-0.0091143,0.1892233,-0.0070664,-0.0 - 003104,-0.0097399,0.356847,0.2947195,0.0437172,-0.012268,0.0518178,0.3 - 021947,-0.0439407,0.0031785,-0.0547646,0.206934\Polar=14.9133599,-2.42 - 26444,10.6495707,1.406941,0.0662846,9.4440149\Quadrupole=1.649346,-1.5 - 887171,-0.0606289,0.6899601,1.5008739,-0.3162299\PG=C01 [X(H2O2)]\NIma - g=0\\0.54187263,0.10782991,0.40957429,0.05374962,0.02811986,0.03093480 - ,-0.21579075,0.10678071,0.00258773,0.32433438,0.13945522,-0.13345231,- - 0.02427406,-0.13530622,0.14807489,-0.03042434,0.00014479,-0.03660033,0 - .16744976,0.08086593,0.51000443,-0.29970798,-0.21688214,-0.02800186,-0 - .03209580,-0.00943541,-0.00565243,0.33609674,-0.27480800,-0.26837193,- - 0.03188351,0.04488841,0.01000165,0.00590764,0.22570320,0.26003297,-0.0 - 3414733,-0.02529335,-0.00465058,0.00587215,-0.00105163,-0.00171269,0.0 - 3214943,0.02696767,0.00602836,-0.02637389,0.00227152,-0.02833550,-0.07 - 644783,0.00528640,-0.13137299,-0.00429296,0.00421638,-0.00387425,0.107 - 11468,0.02752287,-0.00775006,0.02803771,-0.01636291,-0.02462424,-0.086 - 91836,0.00061435,-0.00166269,-0.00062269,-0.01177431,0.03403699,0.0108 - 2205,-0.00297130,0.01031611,-0.17590964,-0.05554024,-0.47169141,0.0015 - 0486,-0.00099180,0.00033491,0.16358273,0.05950334,0.46104040\\-0.00000 - 673,0.00000591,-0.00000138,0.00001287,-0.00000333,0.00001014,-0.000008 - 63,-0.00000149,-0.00000287,0.00000249,-0.00000108,-0.00000588\\\@ - - - BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. - Job cpu time: 0 days 0 hours 4 minutes 44.7 seconds. - Elapsed time: 0 days 0 hours 0 minutes 14.6 seconds. - File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 32 Scr= 32 - Normal termination of Gaussian 16 at Thu May 23 00:27:27 2019. diff --git a/test/bin/log-files/[CH3]+CC(F)(F)F_C+[CH2]C(F)(F)F.log b/test/bin/log-files/[CH3]+CC(F)(F)F_C+[CH2]C(F)(F)F.log deleted file mode 100644 index 3255f378..00000000 --- a/test/bin/log-files/[CH3]+CC(F)(F)F_C+[CH2]C(F)(F)F.log +++ /dev/null @@ -1,17946 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Input=[CH3]+CC(F)(F)F_C+[CH2]C(F)(F)F_forward_2.com - Output=[CH3]+CC(F)(F)F_C+[CH2]C(F)(F)F_forward_2.log - Initial command: - /shared/centos7/gaussian/g16/l1.exe "./Gau-35215.inp" -scrdir="./" - Entering Link 1 = /shared/centos7/gaussian/g16/l1.exe PID= 35216. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, - Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision A.03, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. - - ****************************************** - Gaussian 16: EM64L-G16RevA.03 25-Dec-2016 - 18-Aug-2019 - ****************************************** - %nprocshared=20 - Will use up to 20 processors via shared memory. - %mem=5GB - ---------------------------------------------------------------------- - #p m062x/cc-pVTZ opt=(ts,calcfc,noeigentest,maxcycles=900) freq scf=(m - axcycle=900) IOP(7/33=1,2/16=3) - ---------------------------------------------------------------------- - 1/5=1,6=900,10=4,11=1,18=20,26=3,38=1/1,3; - 2/9=110,12=2,16=3,17=6,18=5,40=1/2; - 3/5=16,6=1,11=2,25=1,30=1,71=2,74=-55,140=1/1,2,3; - 4//1; - 5/5=2,7=900,38=5/2; - 8/6=4,10=90,11=11/1; - 11/6=1,8=1,9=11,15=111,16=1/1,2,10; - 10/6=1,13=1/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/10=1,18=20,25=1,33=1/1,2,3,16; - 1/5=1,6=900,10=4,11=1,18=20,26=3/3(2); - 2/9=110,16=3/2; - 99//99; - 2/9=110,16=3/2; - 3/5=16,6=1,11=2,25=1,30=1,71=1,74=-55/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=900,38=5/2; - 7/33=1/1,2,3,16; - 1/5=1,6=900,11=1,18=20,26=3/3(-5); - 2/9=110,16=3/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Sun Aug 18 23:06:47 2019, MaxMem= 671088640 cpu: 24.4 elap: 1.3 - (Enter /shared/centos7/gaussian/g16/l101.exe) - ------------------------------ - Gaussian input prepared by ASE - ------------------------------ - Symbolic Z-matrix: - Charge = 0 Multiplicity = 2 - F -0.20353 -0.82499 -0.97315 - F -1.86702 0.30254 -0.19838 - F -0.49031 -0.65213 1.15836 - C 0.28266 1.24448 0.01867 - C -0.56898 0.02333 0.0012 - C 2.49308 -0.10908 0.00198 - H 1.49597 0.8228 0.2278 - H 0.01174 1.90465 0.83636 - H 0.28894 1.74148 -0.94454 - H 2.11194 -0.99669 0.49183 - H 3.38115 0.31813 0.45479 - H 2.51749 -0.17147 -1.07877 - - Add virtual bond connecting atoms H7 and C4 Dist= 2.46D+00. - Add virtual bond connecting atoms H7 and C6 Dist= 2.61D+00. - ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 12 NQM= 12 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 19 19 19 12 12 12 1 1 1 1 - AtmWgt= 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 1 1 1 0 0 0 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.6288670 2.6288670 2.6288670 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 9.0000000 9.0000000 9.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 11 12 - IAtWgt= 1 1 - AtmWgt= 1.0078250 1.0078250 - NucSpn= 1 1 - AtZEff= -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 - NMagM= 2.7928460 2.7928460 - AtZNuc= 1.0000000 1.0000000 - Leave Link 101 at Sun Aug 18 23:06:47 2019, MaxMem= 671088640 cpu: 3.2 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,5) 1.3426 calculate D2E/DX2 analytically ! - ! R2 R(2,5) 1.3426 calculate D2E/DX2 analytically ! - ! R3 R(3,5) 1.3422 calculate D2E/DX2 analytically ! - ! R4 R(4,5) 1.4889 calculate D2E/DX2 analytically ! - ! R5 R(4,7) 1.3014 calculate D2E/DX2 analytically ! - ! R6 R(4,8) 1.0853 calculate D2E/DX2 analytically ! - ! R7 R(4,9) 1.0839 calculate D2E/DX2 analytically ! - ! R8 R(6,7) 1.3833 calculate D2E/DX2 analytically ! - ! R9 R(6,10) 1.0831 calculate D2E/DX2 analytically ! - ! R10 R(6,11) 1.0845 calculate D2E/DX2 analytically ! - ! R11 R(6,12) 1.0828 calculate D2E/DX2 analytically ! - ! A1 A(5,4,7) 105.6288 calculate D2E/DX2 analytically ! - ! A2 A(5,4,8) 111.4054 calculate D2E/DX2 analytically ! - ! A3 A(5,4,9) 111.6514 calculate D2E/DX2 analytically ! - ! A4 A(7,4,8) 107.9842 calculate D2E/DX2 analytically ! - ! A5 A(7,4,9) 106.6169 calculate D2E/DX2 analytically ! - ! A6 A(8,4,9) 113.0838 calculate D2E/DX2 analytically ! - ! A7 A(1,5,2) 106.6592 calculate D2E/DX2 analytically ! - ! A8 A(1,5,3) 106.9625 calculate D2E/DX2 analytically ! - ! A9 A(1,5,4) 111.7803 calculate D2E/DX2 analytically ! - ! A10 A(2,5,3) 106.8267 calculate D2E/DX2 analytically ! - ! A11 A(2,5,4) 112.5926 calculate D2E/DX2 analytically ! - ! A12 A(3,5,4) 111.6605 calculate D2E/DX2 analytically ! - ! A13 A(7,6,10) 102.9784 calculate D2E/DX2 analytically ! - ! A14 A(7,6,11) 104.875 calculate D2E/DX2 analytically ! - ! A15 A(7,6,12) 102.5911 calculate D2E/DX2 analytically ! - ! A16 A(10,6,11) 114.9702 calculate D2E/DX2 analytically ! - ! A17 A(10,6,12) 114.3385 calculate D2E/DX2 analytically ! - ! A18 A(11,6,12) 114.8944 calculate D2E/DX2 analytically ! - ! A19 A(4,7,6) 149.7739 calculate D2E/DX2 analytically ! - ! D1 D(7,4,5,1) -60.391 calculate D2E/DX2 analytically ! - ! D2 D(7,4,5,2) 179.5665 calculate D2E/DX2 analytically ! - ! D3 D(7,4,5,3) 59.3931 calculate D2E/DX2 analytically ! - ! D4 D(8,4,5,1) -177.3931 calculate D2E/DX2 analytically ! - ! D5 D(8,4,5,2) 62.5643 calculate D2E/DX2 analytically ! - ! D6 D(8,4,5,3) -57.609 calculate D2E/DX2 analytically ! - ! D7 D(9,4,5,1) 55.1109 calculate D2E/DX2 analytically ! - ! D8 D(9,4,5,2) -64.9316 calculate D2E/DX2 analytically ! - ! D9 D(9,4,5,3) 174.895 calculate D2E/DX2 analytically ! - ! D10 D(5,4,7,6) 39.3466 calculate D2E/DX2 analytically ! - ! D11 D(8,4,7,6) 158.6381 calculate D2E/DX2 analytically ! - ! D12 D(9,4,7,6) -79.555 calculate D2E/DX2 analytically ! - ! D13 D(10,6,7,4) -67.9814 calculate D2E/DX2 analytically ! - ! D14 D(11,6,7,4) 171.3914 calculate D2E/DX2 analytically ! - ! D15 D(12,6,7,4) 51.0201 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 100 maximum allowed number of steps= 100. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:06:47 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.203534 -0.824985 -0.973152 - 2 9 0 -1.867022 0.302535 -0.198378 - 3 9 0 -0.490305 -0.652134 1.158358 - 4 6 0 0.282656 1.244484 0.018672 - 5 6 0 -0.568984 0.023326 0.001195 - 6 6 0 2.493081 -0.109084 0.001981 - 7 1 0 1.495966 0.822801 0.227803 - 8 1 0 0.011738 1.904654 0.836364 - 9 1 0 0.288940 1.741479 -0.944540 - 10 1 0 2.111941 -0.996689 0.491829 - 11 1 0 3.381148 0.318129 0.454788 - 12 1 0 2.517494 -0.171467 -1.078773 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.153780 0.000000 - 3 F 2.157649 2.155800 0.000000 - 4 C 2.345804 2.357010 2.343824 0.000000 - 5 C 1.342586 1.342643 1.342186 1.488900 0.000000 - 6 C 2.955526 4.384070 3.245413 2.591988 3.064927 - 7 H 2.654391 3.429577 2.643225 1.301412 2.225877 - 8 H 3.282015 2.677166 2.625432 1.085284 2.138724 - 9 H 2.613443 2.697312 3.280059 1.083892 2.140677 - 10 H 2.745374 4.242230 2.708258 2.931385 2.910071 - 11 H 4.024384 5.288682 4.052724 3.263278 3.987004 - 12 H 2.800399 4.497083 3.779239 2.864228 3.275763 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.383345 0.000000 - 8 H 3.302787 1.934861 0.000000 - 9 H 3.029641 1.917099 1.809720 0.000000 - 10 H 1.083080 1.938989 3.598242 3.589436 0.000000 - 11 H 1.084531 1.964721 3.743740 3.680461 1.827842 - 12 H 1.082828 1.933709 3.775823 2.940040 1.819960 - 11 12 - 11 H 0.000000 - 12 H 1.826858 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.203534 -0.824985 -0.973152 - 2 9 0 -1.867022 0.302535 -0.198378 - 3 9 0 -0.490305 -0.652134 1.158358 - 4 6 0 0.282656 1.244484 0.018672 - 5 6 0 -0.568984 0.023326 0.001195 - 6 6 0 2.493081 -0.109084 0.001981 - 7 1 0 1.495966 0.822801 0.227803 - 8 1 0 0.011738 1.904654 0.836364 - 9 1 0 0.288940 1.741479 -0.944540 - 10 1 0 2.111941 -0.996689 0.491829 - 11 1 0 3.381148 0.318129 0.454788 - 12 1 0 2.517494 -0.171467 -1.078773 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.1944851 2.2790324 2.2560695 - Leave Link 202 at Sun Aug 18 23:06:47 2019, MaxMem= 671088640 cpu: 0.2 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 18 primitive shells out of 204 were deleted. - There are 300 symmetry adapted cartesian basis functions of A symmetry. - There are 264 symmetry adapted basis functions of A symmetry. - 264 basis functions, 414 primitive gaussians, 300 cartesian basis functions - 26 alpha electrons 25 beta electrons - nuclear repulsion energy 273.5535431264 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Aug 18 23:06:48 2019, MaxMem= 671088640 cpu: 1.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 264 RedAO= T EigKep= 9.66D-04 NBF= 264 - NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 300 300 300 300 300 MxSgAt= 12 MxSgA2= 12. - Leave Link 302 at Sun Aug 18 23:06:48 2019, MaxMem= 671088640 cpu: 6.5 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Aug 18 23:06:48 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -417.156012340703 - JPrj=0 DoOrth=F DoCkMO=F. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Leave Link 401 at Sun Aug 18 23:06:49 2019, MaxMem= 671088640 cpu: 21.8 elap: 1.1 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 670899936 LenY= 670809495 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -417.232102349164 - DIIS: error= 2.96D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.232102349164 IErMin= 1 ErrMin= 2.96D-02 - ErrMax= 2.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-01 BMatP= 8.62D-01 - IDIUse=3 WtCom= 7.04D-01 WtEn= 2.96D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.258 Goal= None Shift= 0.000 - Gap= 0.544 Goal= None Shift= 0.000 - GapD= 0.258 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=1.91D-03 MaxDP=1.36D-01 OVMax= 1.45D-01 - - Cycle 2 Pass 0 IDiag 1: - RMSU= 9.55D-04 CP: 9.99D-01 - E= -417.310899217110 Delta-E= -0.078796867946 Rises=F Damp=T - DIIS: error= 5.59D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.310899217110 IErMin= 2 ErrMin= 5.59D-03 - ErrMax= 5.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-02 BMatP= 8.62D-01 - IDIUse=3 WtCom= 9.44D-01 WtEn= 5.59D-02 - Coeff-Com: -0.125D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.118D+00 0.112D+01 - Gap= 0.333 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=3.94D-04 MaxDP=1.87D-02 DE=-7.88D-02 OVMax= 7.70D-02 - - Cycle 3 Pass 0 IDiag 1: - RMSU= 3.85D-04 CP: 1.00D+00 1.09D+00 - E= -417.382249124048 Delta-E= -0.071349906937 Rises=F Damp=F - DIIS: error= 3.88D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.382249124048 IErMin= 3 ErrMin= 3.88D-03 - ErrMax= 3.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-02 BMatP= 7.08D-02 - IDIUse=3 WtCom= 9.61D-01 WtEn= 3.88D-02 - Coeff-Com: -0.818D-01 0.281D+00 0.800D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.786D-01 0.270D+00 0.808D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.396 Goal= None Shift= 0.000 - RMSDP=1.39D-04 MaxDP=7.29D-03 DE=-7.13D-02 OVMax= 1.48D-02 - - Cycle 4 Pass 0 IDiag 1: - RMSU= 1.36D-04 CP: 1.00D+00 1.07D+00 1.04D+00 - E= -417.383588154041 Delta-E= -0.001339029993 Rises=F Damp=F - DIIS: error= 1.84D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.383588154041 IErMin= 4 ErrMin= 1.84D-03 - ErrMax= 1.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-03 BMatP= 1.11D-02 - IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02 - Coeff-Com: -0.250D-01 0.429D-01 0.385D+00 0.597D+00 - Coeff-En: 0.000D+00 0.000D+00 0.145D+00 0.855D+00 - Coeff: -0.245D-01 0.421D-01 0.381D+00 0.602D+00 - Gap= 0.337 Goal= None Shift= 0.000 - Gap= 0.399 Goal= None Shift= 0.000 - RMSDP=5.66D-05 MaxDP=2.55D-03 DE=-1.34D-03 OVMax= 4.78D-03 - - Cycle 5 Pass 0 IDiag 1: - RMSU= 3.34D-05 CP: 1.00D+00 1.09D+00 1.07D+00 7.10D-01 - E= -417.384173947357 Delta-E= -0.000585793316 Rises=F Damp=F - DIIS: error= 2.75D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.384173947357 IErMin= 5 ErrMin= 2.75D-04 - ErrMax= 2.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-05 BMatP= 3.17D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03 - Coeff-Com: 0.300D-02-0.105D-01-0.321D-01 0.239D-01 0.102D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.299D-02-0.105D-01-0.320D-01 0.239D-01 0.102D+01 - Gap= 0.338 Goal= None Shift= 0.000 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=2.14D-05 MaxDP=1.26D-03 DE=-5.86D-04 OVMax= 2.89D-03 - - Cycle 6 Pass 0 IDiag 1: - RMSU= 1.26D-05 CP: 1.00D+00 1.08D+00 1.10D+00 7.65D-01 1.32D+00 - E= -417.384200370563 Delta-E= -0.000026423206 Rises=F Damp=F - DIIS: error= 1.31D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -417.384200370563 IErMin= 6 ErrMin= 1.31D-04 - ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 5.57D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 - Coeff-Com: 0.466D-02-0.999D-02-0.758D-01-0.974D-01 0.227D+00 0.952D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.465D-02-0.998D-02-0.757D-01-0.973D-01 0.227D+00 0.952D+00 - Gap= 0.338 Goal= None Shift= 0.000 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=1.09D-05 MaxDP=4.48D-04 DE=-2.64D-05 OVMax= 1.15D-03 - - Cycle 7 Pass 0 IDiag 1: - RMSU= 4.51D-06 CP: 1.00D+00 1.08D+00 1.11D+00 7.89D-01 1.55D+00 - CP: 1.13D+00 - E= -417.384205688694 Delta-E= -0.000005318130 Rises=F Damp=F - DIIS: error= 5.39D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -417.384205688694 IErMin= 7 ErrMin= 5.39D-05 - ErrMax= 5.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 1.13D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.755D-03-0.115D-02-0.147D-01-0.261D-01-0.206D-01 0.246D+00 - Coeff-Com: 0.816D+00 - Coeff: 0.755D-03-0.115D-02-0.147D-01-0.261D-01-0.206D-01 0.246D+00 - Coeff: 0.816D+00 - Gap= 0.338 Goal= None Shift= 0.000 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=2.31D-06 MaxDP=1.20D-04 DE=-5.32D-06 OVMax= 3.51D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 8 Pass 1 IDiag 1: - E= -417.384216854045 Delta-E= -0.000011165351 Rises=F Damp=F - DIIS: error= 3.70D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.384216854045 IErMin= 1 ErrMin= 3.70D-05 - ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-06 BMatP= 1.97D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.338 Goal= None Shift= 0.000 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=2.31D-06 MaxDP=1.20D-04 DE=-1.12D-05 OVMax= 1.98D-04 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 7.48D-06 CP: 1.00D+00 - E= -417.384217220340 Delta-E= -0.000000366295 Rises=F Damp=F - DIIS: error= 1.54D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.384217220340 IErMin= 2 ErrMin= 1.54D-05 - ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-07 BMatP= 1.97D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.124D+00 0.876D+00 - Coeff: 0.124D+00 0.876D+00 - Gap= 0.338 Goal= None Shift= 0.000 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=1.14D-06 MaxDP=8.31D-05 DE=-3.66D-07 OVMax= 1.32D-04 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 9.92D-07 CP: 1.00D+00 1.07D+00 - E= -417.384217245808 Delta-E= -0.000000025468 Rises=F Damp=F - DIIS: error= 1.51D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.384217245808 IErMin= 3 ErrMin= 1.51D-05 - ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 2.43D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.471D-01 0.467D+00 0.581D+00 - Coeff: -0.471D-01 0.467D+00 0.581D+00 - Gap= 0.338 Goal= None Shift= 0.000 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=5.36D-07 MaxDP=2.34D-05 DE=-2.55D-08 OVMax= 5.37D-05 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 4.40D-07 CP: 1.00D+00 1.10D+00 7.85D-01 - E= -417.384217276460 Delta-E= -0.000000030652 Rises=F Damp=F - DIIS: error= 2.74D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.384217276460 IErMin= 4 ErrMin= 2.74D-06 - ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-09 BMatP= 1.82D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.434D-02-0.655D-01-0.316D-01 0.110D+01 - Coeff: -0.434D-02-0.655D-01-0.316D-01 0.110D+01 - Gap= 0.338 Goal= None Shift= 0.000 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=2.38D-07 MaxDP=1.32D-05 DE=-3.07D-08 OVMax= 2.45D-05 - - Cycle 12 Pass 1 IDiag 1: - RMSU= 1.23D-07 CP: 1.00D+00 1.11D+00 8.30D-01 1.42D+00 - E= -417.384217278131 Delta-E= -0.000000001671 Rises=F Damp=F - DIIS: error= 1.54D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.384217278131 IErMin= 5 ErrMin= 1.54D-06 - ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-10 BMatP= 2.79D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.683D-02-0.110D+00-0.118D+00 0.400D+00 0.821D+00 - Coeff: 0.683D-02-0.110D+00-0.118D+00 0.400D+00 0.821D+00 - Gap= 0.338 Goal= None Shift= 0.000 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=9.33D-08 MaxDP=5.77D-06 DE=-1.67D-09 OVMax= 1.42D-05 - - Cycle 13 Pass 1 IDiag 1: - RMSU= 4.33D-08 CP: 1.00D+00 1.12D+00 8.58D-01 1.58D+00 1.22D+00 - E= -417.384217278543 Delta-E= -0.000000000412 Rises=F Damp=F - DIIS: error= 8.35D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -417.384217278543 IErMin= 6 ErrMin= 8.35D-07 - ErrMax= 8.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 9.31D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.224D-02-0.197D-01-0.286D-01-0.459D-01 0.238D+00 0.854D+00 - Coeff: 0.224D-02-0.197D-01-0.286D-01-0.459D-01 0.238D+00 0.854D+00 - Gap= 0.338 Goal= None Shift= 0.000 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=3.92D-08 MaxDP=2.24D-06 DE=-4.12D-10 OVMax= 4.94D-06 - - Cycle 14 Pass 1 IDiag 1: - RMSU= 1.74D-08 CP: 1.00D+00 1.12D+00 8.59D-01 1.64D+00 1.40D+00 - CP: 1.15D+00 - E= -417.384217278593 Delta-E= -0.000000000050 Rises=F Damp=F - DIIS: error= 1.77D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -417.384217278593 IErMin= 7 ErrMin= 1.77D-07 - ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 1.17D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.587D-03 0.142D-01 0.123D-01-0.790D-01-0.767D-01 0.182D+00 - Coeff-Com: 0.948D+00 - Coeff: -0.587D-03 0.142D-01 0.123D-01-0.790D-01-0.767D-01 0.182D+00 - Coeff: 0.948D+00 - Gap= 0.338 Goal= None Shift= 0.000 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=1.46D-08 MaxDP=6.78D-07 DE=-4.98D-11 OVMax= 2.10D-06 - - Cycle 15 Pass 1 IDiag 1: - RMSU= 4.83D-09 CP: 1.00D+00 1.12D+00 8.56D-01 1.65D+00 1.48D+00 - CP: 1.29D+00 1.11D+00 - E= -417.384217278603 Delta-E= -0.000000000010 Rises=F Damp=F - DIIS: error= 5.64D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -417.384217278603 IErMin= 8 ErrMin= 5.64D-08 - ErrMax= 5.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-13 BMatP= 1.08D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.203D-03 0.292D-02 0.310D-02-0.791D-02-0.212D-01-0.286D-01 - Coeff-Com: 0.117D+00 0.935D+00 - Coeff: -0.203D-03 0.292D-02 0.310D-02-0.791D-02-0.212D-01-0.286D-01 - Coeff: 0.117D+00 0.935D+00 - Gap= 0.338 Goal= None Shift= 0.000 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=3.04D-09 MaxDP=1.51D-07 DE=-1.03D-11 OVMax= 3.66D-07 - - SCF Done: E(UM062X) = -417.384217279 A.U. after 15 cycles - NFock= 15 Conv=0.30D-08 -V/T= 2.0047 - = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 - = 0.000000000000E+00 - KE= 4.154139222826D+02 PE=-1.534279216282D+03 EE= 4.279275335940D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7586, after 0.7500 - Leave Link 502 at Sun Aug 18 23:07:50 2019, MaxMem= 671088640 cpu: 1214.0 elap: 60.8 - (Enter /shared/centos7/gaussian/g16/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 264 - NBasis= 264 NAE= 26 NBE= 25 NFC= 0 NFV= 0 - NROrb= 264 NOA= 26 NOB= 25 NVA= 238 NVB= 239 - - **** Warning!!: The largest alpha MO coefficient is 0.11574120D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.11582979D+02 - - Leave Link 801 at Sun Aug 18 23:07:50 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l1101.exe) - Using compressed storage, NAtomX= 12. - Will process 13 centers per pass. - Leave Link 1101 at Sun Aug 18 23:07:50 2019, MaxMem= 671088640 cpu: 7.6 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Sun Aug 18 23:07:51 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 12. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 671087640. - G2DrvN: will do 13 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Sun Aug 18 23:09:59 2019, MaxMem= 671088640 cpu: 2567.1 elap: 128.4 - (Enter /shared/centos7/gaussian/g16/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=111111111111 - Direct CPHF calculation. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - 3577 words used for storage of precomputed grid. - Two-electron integrals replicated using symmetry. - MDV= 671088640 using IRadAn= 1. - Solving linear equations simultaneously, MaxMat= 380. - FoF2E skips out because all densities are zero. - CalDSu exits because no D1Ps are significant. - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 36 IRICut= 90 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 - Integrals replicated using symmetry in FoFCou. - Raff kept on since 94.87% of shell-pairs survive, threshold= 0.20 IRatSp=95. - There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. - 33 vectors produced by pass 0 Test12= 3.12D-14 2.56D-09 XBig12= 1.16D-01 1.42D-01. - AX will form 33 AO Fock derivatives at one time. - 33 vectors produced by pass 1 Test12= 3.12D-14 2.56D-09 XBig12= 7.25D-03 1.16D-02. - 33 vectors produced by pass 2 Test12= 3.12D-14 2.56D-09 XBig12= 1.97D-04 1.79D-03. - 33 vectors produced by pass 3 Test12= 3.12D-14 2.56D-09 XBig12= 3.33D-06 2.73D-04. - 33 vectors produced by pass 4 Test12= 3.12D-14 2.56D-09 XBig12= 4.87D-08 3.78D-05. - 33 vectors produced by pass 5 Test12= 3.12D-14 2.56D-09 XBig12= 7.17D-10 3.96D-06. - 33 vectors produced by pass 6 Test12= 3.12D-14 2.56D-09 XBig12= 7.05D-12 3.10D-07. - 18 vectors produced by pass 7 Test12= 3.12D-14 2.56D-09 XBig12= 6.21D-14 2.44D-08. - InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 - Solved reduced A of dimension 249 with 33 vectors. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Sun Aug 18 23:13:36 2019, MaxMem= 671088640 cpu: 4348.3 elap: 217.5 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -25.27144 -25.27118 -25.26946 -10.79070 -10.56622 - Alpha occ. eigenvalues -- -10.54975 -1.46154 -1.36934 -1.36817 -0.89745 - Alpha occ. eigenvalues -- -0.80687 -0.76659 -0.68973 -0.68865 -0.64127 - Alpha occ. eigenvalues -- -0.57302 -0.57200 -0.53705 -0.53568 -0.50931 - Alpha occ. eigenvalues -- -0.49946 -0.49458 -0.48769 -0.48611 -0.46658 - Alpha occ. eigenvalues -- -0.26654 - Alpha virt. eigenvalues -- 0.07165 0.10981 0.11872 0.14648 0.14791 - Alpha virt. eigenvalues -- 0.16730 0.18790 0.20789 0.23732 0.25074 - Alpha virt. eigenvalues -- 0.26478 0.29465 0.31682 0.33191 0.33967 - Alpha virt. eigenvalues -- 0.35403 0.38786 0.40299 0.44529 0.47460 - Alpha virt. eigenvalues -- 0.47631 0.48076 0.50448 0.50756 0.51322 - Alpha virt. eigenvalues -- 0.51825 0.58286 0.58863 0.59973 0.67444 - Alpha virt. eigenvalues -- 0.72486 0.73466 0.76266 0.79809 0.80805 - Alpha virt. eigenvalues -- 0.85006 0.87143 0.88259 0.88671 0.90692 - Alpha virt. eigenvalues -- 0.95283 0.95683 0.96569 0.96831 0.99896 - Alpha virt. eigenvalues -- 1.01292 1.02080 1.03197 1.05352 1.08360 - Alpha virt. eigenvalues -- 1.11935 1.12368 1.14304 1.18745 1.20810 - Alpha virt. eigenvalues -- 1.22743 1.24677 1.26540 1.30252 1.31788 - Alpha virt. eigenvalues -- 1.34293 1.35879 1.37563 1.41029 1.43882 - Alpha virt. eigenvalues -- 1.46390 1.52975 1.56139 1.57742 1.67398 - Alpha virt. eigenvalues -- 1.76591 1.81106 1.87043 1.94051 2.00416 - Alpha virt. eigenvalues -- 2.01071 2.03952 2.06823 2.08128 2.09261 - Alpha virt. eigenvalues -- 2.10725 2.16702 2.18781 2.25759 2.30720 - Alpha virt. eigenvalues -- 2.35074 2.37272 2.42395 2.44688 2.46772 - Alpha virt. eigenvalues -- 2.48126 2.52011 2.53261 2.57930 2.59357 - Alpha virt. eigenvalues -- 2.61647 2.64156 2.68150 2.71304 2.75508 - Alpha virt. eigenvalues -- 2.77445 2.80923 2.84140 2.84883 2.85813 - Alpha virt. eigenvalues -- 2.90996 2.92455 2.93554 2.96494 2.97067 - Alpha virt. eigenvalues -- 3.00903 3.03391 3.05295 3.07059 3.08933 - Alpha virt. eigenvalues -- 3.10180 3.11887 3.12617 3.14734 3.17102 - Alpha virt. eigenvalues -- 3.22114 3.24684 3.25545 3.27739 3.32518 - Alpha virt. eigenvalues -- 3.34890 3.37330 3.37569 3.39256 3.42184 - Alpha virt. eigenvalues -- 3.43567 3.44673 3.45698 3.52474 3.54483 - Alpha virt. eigenvalues -- 3.56852 3.57756 3.62556 3.62903 3.69018 - Alpha virt. eigenvalues -- 3.73304 3.77547 3.78654 3.81109 3.82587 - Alpha virt. eigenvalues -- 3.83943 3.85795 3.87522 3.88250 3.90566 - Alpha virt. eigenvalues -- 3.92946 3.95120 3.97860 4.01365 4.04304 - Alpha virt. eigenvalues -- 4.06405 4.07757 4.11953 4.17370 4.18855 - Alpha virt. eigenvalues -- 4.25305 4.31901 4.37269 4.42796 4.58861 - Alpha virt. eigenvalues -- 4.63116 4.63747 4.71662 4.80570 4.82146 - Alpha virt. eigenvalues -- 4.84838 4.89840 4.91561 4.93194 4.96356 - Alpha virt. eigenvalues -- 4.97457 4.99883 5.02746 5.06236 5.07740 - Alpha virt. eigenvalues -- 5.09057 5.11906 5.12864 5.18747 5.23694 - Alpha virt. eigenvalues -- 5.28008 5.41493 5.42554 5.49084 5.59706 - Alpha virt. eigenvalues -- 5.63349 5.66206 5.71503 5.82736 6.07528 - Alpha virt. eigenvalues -- 6.13292 6.84248 6.88634 6.88932 6.89110 - Alpha virt. eigenvalues -- 6.89459 6.89502 6.89703 6.89954 6.90121 - Alpha virt. eigenvalues -- 7.00000 7.00885 7.01438 7.06036 7.09934 - Alpha virt. eigenvalues -- 7.10109 7.30082 7.39506 7.39976 7.49876 - Alpha virt. eigenvalues -- 7.57167 7.58680 8.30804 8.31144 8.33697 - Alpha virt. eigenvalues -- 8.42758 8.43798 8.46541 8.54625 8.70325 - Alpha virt. eigenvalues -- 8.76845 8.77217 8.88759 9.07801 9.08060 - Alpha virt. eigenvalues -- 9.09719 9.09986 10.54107 11.61649 11.72577 - Alpha virt. eigenvalues -- 12.22498 12.88977 13.26369 - Beta occ. eigenvalues -- -25.27143 -25.27116 -25.26880 -10.79096 -10.56072 - Beta occ. eigenvalues -- -10.54339 -1.46095 -1.36929 -1.36679 -0.88647 - Beta occ. eigenvalues -- -0.78667 -0.75617 -0.68901 -0.68590 -0.63499 - Beta occ. eigenvalues -- -0.57215 -0.56951 -0.53505 -0.53105 -0.50874 - Beta occ. eigenvalues -- -0.49021 -0.47767 -0.47594 -0.46527 -0.45499 - Beta virt. eigenvalues -- -0.05455 0.07128 0.10866 0.11984 0.14715 - Beta virt. eigenvalues -- 0.14988 0.17246 0.19064 0.20841 0.23924 - Beta virt. eigenvalues -- 0.25069 0.25997 0.29558 0.31448 0.33047 - Beta virt. eigenvalues -- 0.34035 0.35655 0.39058 0.40738 0.46181 - Beta virt. eigenvalues -- 0.47754 0.48134 0.48635 0.51078 0.51645 - Beta virt. eigenvalues -- 0.52099 0.53198 0.58492 0.59428 0.60408 - Beta virt. eigenvalues -- 0.67904 0.72752 0.73740 0.76681 0.80109 - Beta virt. eigenvalues -- 0.81011 0.85220 0.87322 0.88637 0.88851 - Beta virt. eigenvalues -- 0.90871 0.95415 0.95755 0.96743 0.97004 - Beta virt. eigenvalues -- 0.99877 1.01310 1.02129 1.03266 1.05645 - Beta virt. eigenvalues -- 1.08146 1.12219 1.12592 1.14309 1.19471 - Beta virt. eigenvalues -- 1.21165 1.23218 1.24689 1.26754 1.30554 - Beta virt. eigenvalues -- 1.32356 1.35417 1.36722 1.38037 1.41357 - Beta virt. eigenvalues -- 1.44263 1.46884 1.53679 1.57018 1.59434 - Beta virt. eigenvalues -- 1.70289 1.76577 1.81176 1.87387 1.94104 - Beta virt. eigenvalues -- 2.00433 2.01105 2.04252 2.07251 2.08240 - Beta virt. eigenvalues -- 2.09207 2.11436 2.18009 2.18805 2.27185 - Beta virt. eigenvalues -- 2.31367 2.35876 2.38353 2.43174 2.45433 - Beta virt. eigenvalues -- 2.47677 2.49329 2.53352 2.55290 2.58578 - Beta virt. eigenvalues -- 2.59728 2.62981 2.66061 2.69688 2.73727 - Beta virt. eigenvalues -- 2.76922 2.79713 2.83300 2.86688 2.87156 - Beta virt. eigenvalues -- 2.87341 2.92319 2.94933 2.95390 2.97731 - Beta virt. eigenvalues -- 2.98742 3.03103 3.06038 3.06622 3.09024 - Beta virt. eigenvalues -- 3.09898 3.12575 3.13813 3.14708 3.16866 - Beta virt. eigenvalues -- 3.19114 3.23621 3.25555 3.26401 3.28941 - Beta virt. eigenvalues -- 3.33792 3.36082 3.38364 3.39003 3.40502 - Beta virt. eigenvalues -- 3.43362 3.44334 3.46222 3.47181 3.52775 - Beta virt. eigenvalues -- 3.55480 3.57995 3.58586 3.63245 3.63603 - Beta virt. eigenvalues -- 3.70096 3.74274 3.78760 3.79825 3.81785 - Beta virt. eigenvalues -- 3.83629 3.84683 3.86719 3.88624 3.89417 - Beta virt. eigenvalues -- 3.91693 3.93403 3.95727 3.98653 4.02238 - Beta virt. eigenvalues -- 4.04656 4.07518 4.08507 4.12518 4.18173 - Beta virt. eigenvalues -- 4.19576 4.26135 4.32873 4.38621 4.44972 - Beta virt. eigenvalues -- 4.60644 4.64617 4.64834 4.73258 4.81361 - Beta virt. eigenvalues -- 4.83546 4.86018 4.91013 4.93366 4.94760 - Beta virt. eigenvalues -- 4.97777 4.99192 5.01076 5.04391 5.07736 - Beta virt. eigenvalues -- 5.09225 5.11413 5.13797 5.14433 5.20475 - Beta virt. eigenvalues -- 5.25329 5.30066 5.44439 5.46272 5.52444 - Beta virt. eigenvalues -- 5.64184 5.69595 5.71369 5.76278 5.88995 - Beta virt. eigenvalues -- 6.07731 6.13655 6.84246 6.88636 6.88934 - Beta virt. eigenvalues -- 6.89116 6.89467 6.89506 6.89713 6.89960 - Beta virt. eigenvalues -- 6.90132 7.00011 7.00908 7.01448 7.06121 - Beta virt. eigenvalues -- 7.09950 7.10124 7.30210 7.39583 7.40051 - Beta virt. eigenvalues -- 7.49901 7.57204 7.58707 8.30843 8.31165 - Beta virt. eigenvalues -- 8.33719 8.42811 8.43838 8.46601 8.54884 - Beta virt. eigenvalues -- 8.70370 8.76897 8.77303 8.88800 9.07834 - Beta virt. eigenvalues -- 9.08112 9.09759 9.10007 10.54564 11.61666 - Beta virt. eigenvalues -- 11.72722 12.22719 12.90241 13.27575 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 F 8.944194 -0.050556 -0.048312 -0.055606 0.383726 0.001494 - 2 F -0.050556 8.922706 -0.050383 -0.055491 0.401524 -0.000636 - 3 F -0.048312 -0.050383 8.939345 -0.053700 0.386426 -0.002187 - 4 C -0.055606 -0.055491 -0.053700 5.383051 0.397434 -0.169835 - 5 C 0.383726 0.401524 0.386426 0.397434 3.984868 -0.002368 - 6 C 0.001494 -0.000636 -0.002187 -0.169835 -0.002368 5.271431 - 7 H -0.002521 0.002520 -0.000830 0.223944 -0.016846 0.181518 - 8 H 0.003276 0.000013 0.000058 0.372316 -0.016729 0.005601 - 9 H -0.000016 0.000119 0.003451 0.373720 -0.023346 0.000959 - 10 H -0.000119 0.000098 0.004666 -0.003167 0.005035 0.382581 - 11 H 0.000474 0.000004 -0.000057 0.004499 0.000444 0.374987 - 12 H 0.002221 0.000049 0.000289 0.005936 -0.002239 0.384541 - 7 8 9 10 11 12 - 1 F -0.002521 0.003276 -0.000016 -0.000119 0.000474 0.002221 - 2 F 0.002520 0.000013 0.000119 0.000098 0.000004 0.000049 - 3 F -0.000830 0.000058 0.003451 0.004666 -0.000057 0.000289 - 4 C 0.223944 0.372316 0.373720 -0.003167 0.004499 0.005936 - 5 C -0.016846 -0.016729 -0.023346 0.005035 0.000444 -0.002239 - 6 C 0.181518 0.005601 0.000959 0.382581 0.374987 0.384541 - 7 H 0.498147 -0.012668 -0.013274 -0.011661 -0.004275 -0.022251 - 8 H -0.012668 0.522615 -0.023022 -0.000236 -0.000183 0.000384 - 9 H -0.013274 -0.023022 0.529356 0.000347 0.000032 -0.000568 - 10 H -0.011661 -0.000236 0.000347 0.540081 -0.026805 -0.031519 - 11 H -0.004275 -0.000183 0.000032 -0.026805 0.555501 -0.026961 - 12 H -0.022251 0.000384 -0.000568 -0.031519 -0.026961 0.556069 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 F -0.000077 0.000032 0.000105 -0.002484 0.002049 0.000424 - 2 F 0.000032 0.028430 0.000063 -0.010456 -0.004786 -0.000593 - 3 F 0.000105 0.000063 0.000485 -0.003313 0.001892 0.001182 - 4 C -0.002484 -0.010456 -0.003313 0.720524 0.004095 -0.211168 - 5 C 0.002049 -0.004786 0.001892 0.004095 -0.019000 0.001099 - 6 C 0.000424 -0.000593 0.001182 -0.211168 0.001099 0.905419 - 7 H 0.000307 -0.000442 0.000230 -0.017387 0.004810 0.034852 - 8 H -0.000031 -0.001236 0.000272 -0.016280 0.002122 0.007428 - 9 H 0.000195 -0.000748 -0.000025 -0.012721 0.001827 0.006464 - 10 H 0.000075 0.000044 -0.000011 0.007900 -0.000240 -0.015240 - 11 H -0.000037 0.000005 -0.000031 0.007839 -0.000077 -0.017378 - 12 H 0.000101 0.000030 -0.000042 0.008364 -0.000055 -0.015233 - 7 8 9 10 11 12 - 1 F 0.000307 -0.000031 0.000195 0.000075 -0.000037 0.000101 - 2 F -0.000442 -0.001236 -0.000748 0.000044 0.000005 0.000030 - 3 F 0.000230 0.000272 -0.000025 -0.000011 -0.000031 -0.000042 - 4 C -0.017387 -0.016280 -0.012721 0.007900 0.007839 0.008364 - 5 C 0.004810 0.002122 0.001827 -0.000240 -0.000077 -0.000055 - 6 C 0.034852 0.007428 0.006464 -0.015240 -0.017378 -0.015233 - 7 H -0.099827 0.003510 0.004614 0.001893 0.001181 0.001954 - 8 H 0.003510 -0.017072 0.004211 -0.000278 -0.000269 -0.000256 - 9 H 0.004614 0.004211 -0.023655 -0.000264 -0.000256 -0.000444 - 10 H 0.001893 -0.000278 -0.000264 -0.031329 0.005129 0.004995 - 11 H 0.001181 -0.000269 -0.000256 0.005129 -0.021729 0.005313 - 12 H 0.001954 -0.000256 -0.000444 0.004995 0.005313 -0.031823 - Mulliken charges and spin densities: - 1 2 - 1 F -0.178255 0.000658 - 2 F -0.169966 0.010343 - 3 F -0.178764 0.000808 - 4 C -0.423101 0.474913 - 5 C 0.502072 -0.006264 - 6 C -0.428087 0.697257 - 7 H 0.178196 -0.064304 - 8 H 0.148574 -0.017879 - 9 H 0.152243 -0.020802 - 10 H 0.140698 -0.027325 - 11 H 0.122340 -0.020310 - 12 H 0.134049 -0.027095 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 F -0.178255 0.000658 - 2 F -0.169966 0.010343 - 3 F -0.178764 0.000808 - 4 C 0.055911 0.371928 - 5 C 0.502072 -0.006264 - 6 C -0.031000 0.622527 - APT charges: - 1 - 1 F -0.042176 - 2 F 0.055982 - 3 F -0.029246 - 4 C -0.821886 - 5 C -0.103894 - 6 C -1.041131 - 7 H 0.212328 - 8 H 0.398222 - 9 H 0.380915 - 10 H 0.176438 - 11 H 0.538004 - 12 H 0.276442 - Sum of APT charges = -0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 F -0.042176 - 2 F 0.055982 - 3 F -0.029246 - 4 C 0.169580 - 5 C -0.103894 - 6 C -0.050246 - Electronic spatial extent (au): = 618.0768 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 1.6976 Y= 1.6025 Z= -0.0321 Tot= 2.3347 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -36.0098 YY= -34.3061 ZZ= -35.7751 - XY= 0.4599 XZ= -0.0656 YZ= -0.0811 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.6461 YY= 1.0575 ZZ= -0.4114 - XY= 0.4599 XZ= -0.0656 YZ= -0.0811 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -12.7415 YYY= -6.5093 ZZZ= -1.9302 XYY= -6.9056 - XXY= -2.6240 XXZ= 1.3048 XZZ= -5.4695 YZZ= -0.2876 - YYZ= 0.8268 XYZ= -0.6170 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -464.5164 YYYY= -147.9430 ZZZZ= -111.0744 XXXY= 10.1278 - XXXZ= 4.8734 YYYX= -0.6832 YYYZ= 0.0086 ZZZX= -2.3376 - ZZZY= -0.4480 XXYY= -105.9395 XXZZ= -94.5746 YYZZ= -40.9696 - XXYZ= 1.0609 YYXZ= 0.2666 ZZXY= -0.9781 - N-N= 2.735535431264D+02 E-N=-1.534279212450D+03 KE= 4.154139222826D+02 - Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 - Approx polarizability: 56.217 -7.180 47.055 0.084 0.067 45.322 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 F(19) -0.00043 -1.82318 -0.65055 -0.60815 - 2 F(19) 0.02241 94.28456 33.64308 31.44994 - 3 F(19) -0.00040 -1.69215 -0.60380 -0.56444 - 4 C(13) 0.24932 280.28446 100.01247 93.49283 - 5 C(13) -0.01717 -19.30275 -6.88770 -6.43870 - 6 C(13) 0.25120 282.40192 100.76803 94.19914 - 7 H(1) -0.03505 -156.66754 -55.90288 -52.25867 - 8 H(1) -0.00432 -19.31257 -6.89121 -6.44198 - 9 H(1) -0.00654 -29.23518 -10.43184 -9.75181 - 10 H(1) -0.00867 -38.75539 -13.82889 -12.92741 - 11 H(1) -0.00569 -25.44611 -9.07980 -8.48791 - 12 H(1) -0.00910 -40.68007 -14.51566 -13.56941 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.003358 -0.006354 0.002996 - 2 Atom 0.072409 -0.006298 -0.066112 - 3 Atom 0.005322 -0.006394 0.001071 - 4 Atom 0.447817 -0.192702 -0.255115 - 5 Atom 0.001182 0.009718 -0.010900 - 6 Atom 0.211007 0.137470 -0.348477 - 7 Atom 0.119999 -0.014664 -0.105335 - 8 Atom -0.003952 -0.004991 0.008943 - 9 Atom -0.006876 -0.016032 0.022908 - 10 Atom -0.011239 0.038712 -0.027473 - 11 Atom 0.036740 -0.007688 -0.029052 - 12 Atom -0.025483 -0.029280 0.054763 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.004273 0.007380 0.006410 - 2 Atom 0.093673 0.012717 0.008936 - 3 Atom 0.007054 -0.011414 -0.006058 - 4 Atom -0.246514 0.119279 -0.041279 - 5 Atom -0.002044 0.000902 -0.001239 - 6 Atom -0.551698 -0.130260 0.120853 - 7 Atom -0.139208 -0.001199 0.008351 - 8 Atom -0.018768 -0.006400 0.033554 - 9 Atom -0.010489 0.004393 -0.032214 - 10 Atom 0.009153 -0.022169 -0.033283 - 11 Atom 0.014557 0.030136 0.025626 - 12 Atom -0.021863 -0.007039 0.011212 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.0096 -4.841 -1.727 -1.615 -0.0549 0.9030 -0.4261 - 1 F(19) Bbb -0.0038 -1.913 -0.683 -0.638 0.7620 -0.2378 -0.6023 - Bcc 0.0134 6.754 2.410 2.253 0.6452 0.3578 0.6750 - - Baa -0.0687 -34.486 -12.306 -11.503 -0.5126 0.8105 -0.2833 - 2 F(19) Bbb -0.0672 -33.743 -12.040 -11.256 -0.2185 0.1959 0.9560 - Bcc 0.1359 68.230 24.346 22.759 0.8303 0.5520 0.0767 - - Baa -0.0099 -4.975 -1.775 -1.660 -0.2093 0.9318 0.2966 - 3 F(19) Bbb -0.0084 -4.219 -1.505 -1.407 0.6632 -0.0876 0.7433 - Bcc 0.0183 9.194 3.281 3.067 0.7185 0.3523 -0.5997 - - Baa -0.2768 -37.144 -13.254 -12.390 0.2596 0.9140 0.3117 - 4 C(13) Bbb -0.2747 -36.856 -13.151 -12.294 -0.2406 -0.2514 0.9375 - Bcc 0.5515 74.000 26.405 24.684 0.9353 -0.3184 0.1546 - - Baa -0.0110 -1.479 -0.528 -0.493 -0.0647 0.0531 0.9965 - 5 C(13) Bbb 0.0007 0.100 0.036 0.034 0.9722 0.2286 0.0510 - Bcc 0.0103 1.379 0.492 0.460 -0.2251 0.9721 -0.0664 - - Baa -0.3790 -50.853 -18.146 -16.963 0.6791 0.6423 0.3553 - 6 C(13) Bbb -0.3768 -50.561 -18.042 -16.865 -0.1376 -0.3641 0.9211 - Bcc 0.7558 101.415 36.187 33.828 0.7210 -0.6744 -0.1589 - - Baa -0.1104 -58.885 -21.012 -19.642 -0.3117 -0.5227 0.7935 - 7 H(1) Bbb -0.0970 -51.773 -18.474 -17.270 0.4309 0.6665 0.6083 - Bcc 0.2074 110.658 39.486 36.912 0.8469 -0.5315 -0.0174 - - Baa -0.0362 -19.313 -6.891 -6.442 0.3468 0.7756 -0.5274 - 8 H(1) Bbb -0.0063 -3.376 -1.205 -1.126 0.8704 -0.0566 0.4891 - Bcc 0.0425 22.689 8.096 7.568 -0.3495 0.6286 0.6947 - - Baa -0.0359 -19.176 -6.843 -6.397 0.2416 0.8587 0.4520 - 9 H(1) Bbb -0.0068 -3.620 -1.292 -1.208 0.9535 -0.1235 -0.2750 - Bcc 0.0427 22.796 8.134 7.604 0.1803 -0.4974 0.8486 - - Baa -0.0494 -26.379 -9.413 -8.799 0.4310 0.2792 0.8580 - 10 H(1) Bbb -0.0075 -4.014 -1.432 -1.339 0.8666 -0.3929 -0.3075 - Bcc 0.0570 30.393 10.845 10.138 0.2513 0.8762 -0.4113 - - Baa -0.0501 -26.731 -9.538 -8.917 -0.2258 -0.4458 0.8662 - 11 H(1) Bbb -0.0069 -3.681 -1.314 -1.228 -0.4812 0.8241 0.2987 - Bcc 0.0570 30.412 10.852 10.144 0.8470 0.3493 0.4007 - - Baa -0.0494 -26.383 -9.414 -8.801 0.6679 0.7434 -0.0349 - 12 H(1) Bbb -0.0080 -4.279 -1.527 -1.427 0.7337 -0.6499 0.1983 - Bcc 0.0575 30.662 10.941 10.228 -0.1248 0.1580 0.9795 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sun Aug 18 23:13:37 2019, MaxMem= 671088640 cpu: 9.6 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.04D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral second derivatives. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 300 MinDer = 2 MaxDer = 2 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 2. - PRISM was handed 33410404 working-precision words and 4637 shell-pairs - PRISM was handed 33410404 working-precision words and 4637 shell-pairs - PRISM was handed 33410404 working-precision words and 4637 shell-pairs - PRISM was handed 33410404 working-precision words and 4637 shell-pairs - PRISM was handed 33410404 working-precision words and 4637 shell-pairs - PRISM was handed 33410404 working-precision words and 4637 shell-pairs - PRISM was handed 33410404 working-precision words and 4637 shell-pairs - PRISM was handed 33410404 working-precision words and 4637 shell-pairs - PRISM was handed 33410404 working-precision words and 4637 shell-pairs - PRISM was handed 33410404 working-precision words and 4637 shell-pairs - PRISM was handed 33410404 working-precision words and 4637 shell-pairs - PRISM was handed 33410404 working-precision words and 4637 shell-pairs - PRISM was handed 33410404 working-precision words and 4637 shell-pairs - PRISM was handed 33410404 working-precision words and 4637 shell-pairs - PRISM was handed 33410404 working-precision words and 4637 shell-pairs - PRISM was handed 33410404 working-precision words and 4637 shell-pairs - PRISM was handed 33410404 working-precision words and 4637 shell-pairs - PRISM was handed 33410404 working-precision words and 4637 shell-pairs - PRISM was handed 33410404 working-precision words and 4637 shell-pairs - PRISM was handed 33410404 working-precision words and 4637 shell-pairs - IPart= 10 NShTot= 223 NBatch= 32 AvBLen= 7.0 - IPart= 18 NShTot= 212 NBatch= 28 AvBLen= 7.6 - IPart= 16 NShTot= 213 NBatch= 29 AvBLen= 7.3 - IPart= 12 NShTot= 220 NBatch= 31 AvBLen= 7.1 - IPart= 17 NShTot= 212 NBatch= 28 AvBLen= 7.6 - IPart= 8 NShTot= 229 NBatch= 35 AvBLen= 6.5 - IPart= 15 NShTot= 213 NBatch= 29 AvBLen= 7.3 - IPart= 13 NShTot= 218 NBatch= 30 AvBLen= 7.3 - IPart= 3 NShTot= 256 NBatch= 53 AvBLen= 4.8 - IPart= 0 NShTot= 279 NBatch= 71 AvBLen= 3.9 - IPart= 9 NShTot= 228 NBatch= 34 AvBLen= 6.7 - IPart= 2 NShTot= 263 NBatch= 59 AvBLen= 4.5 - IPart= 6 NShTot= 234 NBatch= 37 AvBLen= 6.3 - IPart= 4 NShTot= 244 NBatch= 46 AvBLen= 5.3 - IPart= 5 NShTot= 241 NBatch= 44 AvBLen= 5.5 - IPart= 19 NShTot= 212 NBatch= 28 AvBLen= 7.6 - IPart= 11 NShTot= 222 NBatch= 32 AvBLen= 6.9 - IPart= 7 NShTot= 233 NBatch= 37 AvBLen= 6.3 - IPart= 1 NShTot= 267 NBatch= 62 AvBLen= 4.3 - IPart= 14 NShTot= 218 NBatch= 30 AvBLen= 7.3 - PrSmSu: NxtVal= 41. - Entering OneElI... - Calculate potential energy integrals - NBasis = 300 MinDer = 2 MaxDer = 2 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 26. - PRISM was handed 33434186 working-precision words and 4375 shell-pairs - PRISM was handed 33434186 working-precision words and 4375 shell-pairs - PRISM was handed 33434186 working-precision words and 4375 shell-pairs - PRISM was handed 33434186 working-precision words and 4375 shell-pairs - PRISM was handed 33434186 working-precision words and 4375 shell-pairs - PRISM was handed 33434186 working-precision words and 4375 shell-pairs - PRISM was handed 33434186 working-precision words and 4375 shell-pairs - PRISM was handed 33434186 working-precision words and 4375 shell-pairs - PRISM was handed 33434186 working-precision words and 4375 shell-pairs - PRISM was handed 33434186 working-precision words and 4375 shell-pairs - PRISM was handed 33434186 working-precision words and 4375 shell-pairs - PRISM was handed 33434186 working-precision words and 4375 shell-pairs - PRISM was handed 33434186 working-precision words and 4375 shell-pairs - PRISM was handed 33434186 working-precision words and 4375 shell-pairs - PRISM was handed 33434186 working-precision words and 4375 shell-pairs - PRISM was handed 33434186 working-precision words and 4375 shell-pairs - PRISM was handed 33434186 working-precision words and 4375 shell-pairs - PRISM was handed 33434186 working-precision words and 4375 shell-pairs - PRISM was handed 33434186 working-precision words and 4375 shell-pairs - PRISM was handed 33434186 working-precision words and 4375 shell-pairs - IPart= 14 NShTot= 2460 NBatch= 205 AvBLen= 12.0 - IPart= 13 NShTot= 2472 NBatch= 206 AvBLen= 12.0 - IPart= 19 NShTot= 2376 NBatch= 198 AvBLen= 12.0 - IPart= 15 NShTot= 2448 NBatch= 204 AvBLen= 12.0 - IPart= 16 NShTot= 2448 NBatch= 204 AvBLen= 12.0 - IPart= 10 NShTot= 2544 NBatch= 212 AvBLen= 12.0 - IPart= 17 NShTot= 2436 NBatch= 203 AvBLen= 12.0 - IPart= 5 NShTot= 2760 NBatch= 230 AvBLen= 12.0 - IPart= 4 NShTot= 2820 NBatch= 235 AvBLen= 12.0 - IPart= 2 NShTot= 2928 NBatch= 244 AvBLen= 12.0 - IPart= 6 NShTot= 2652 NBatch= 221 AvBLen= 12.0 - IPart= 9 NShTot= 2556 NBatch= 213 AvBLen= 12.0 - IPart= 1 NShTot= 3000 NBatch= 250 AvBLen= 12.0 - IPart= 18 NShTot= 2412 NBatch= 201 AvBLen= 12.0 - IPart= 3 NShTot= 2844 NBatch= 237 AvBLen= 12.0 - IPart= 8 NShTot= 2592 NBatch= 216 AvBLen= 12.0 - IPart= 12 NShTot= 2472 NBatch= 206 AvBLen= 12.0 - IPart= 11 NShTot= 2544 NBatch= 212 AvBLen= 12.0 - IPart= 0 NShTot= 3084 NBatch= 257 AvBLen= 12.0 - IPart= 7 NShTot= 2652 NBatch= 221 AvBLen= 12.0 - PrSmSu: NxtVal= 521. - Polarizability after L701: - 1 2 3 - 1 0.000000D+00 - 2 0.000000D+00 0.000000D+00 - 3 0.000000D+00 0.000000D+00 0.000000D+00 - Dipole Derivatives after L701: - 1 2 3 4 5 - 1 -0.167057D+00 0.754830D-01 0.103404D+00 0.441188D+00 -0.110459D+00 - 2 -0.494853D-01 0.126045D-02 0.171724D+00 -0.749702D-01 -0.139772D+00 - 3 -0.408311D-01 0.170573D+00 0.392679D-01 0.551966D-01 -0.841844D-02 - 6 7 8 9 10 - 1 0.889094D-01 -0.145548D+00 0.997517D-01 -0.180548D+00 -0.360804D+00 - 2 -0.100491D-01 -0.263857D-03 -0.576538D-01 -0.164801D+00 0.423503D-01 - 3 -0.133470D+00 -0.933909D-02 -0.165743D+00 0.115463D+00 0.901447D-01 - 11 12 13 14 15 - 1 -0.214398D+00 0.674488D-01 -0.194041D+00 0.462744D-01 -0.185357D-01 - 2 -0.113286D+01 -0.140605D-01 0.118840D+00 0.289464D-01 -0.114488D-01 - 3 -0.291419D-01 -0.971993D+00 -0.198458D-01 -0.840078D-02 -0.146587D+00 - 16 17 18 19 20 - 1 -0.122781D+01 0.893878D-01 0.199071D-02 0.278164D+00 0.807445D-01 - 2 -0.357534D+00 -0.802367D+00 0.504140D-01 0.108773D+00 0.183426D+00 - 3 -0.705193D-01 0.539899D-01 -0.109321D+01 0.511514D-02 0.402352D-01 - 21 22 23 24 25 - 1 0.690572D-01 0.985446D-01 -0.112118D-01 -0.166422D-01 0.122786D+00 - 2 0.779759D-01 -0.167205D+00 0.668273D+00 0.630657D+00 0.520124D-01 - 3 0.175394D+00 -0.853460D-01 0.265859D+00 0.427849D+00 -0.283538D-01 - 26 27 28 29 30 - 1 0.489510D-01 -0.971097D-01 -0.191503D+00 -0.615385D+00 0.337263D+00 - 2 0.489168D+00 -0.650235D+00 0.164466D+00 0.497047D+00 -0.213999D+00 - 3 -0.226512D+00 0.530792D+00 -0.731193D-01 -0.200452D+00 0.223770D+00 - 31 32 33 34 35 - 1 0.126539D+01 0.558769D+00 0.592878D+00 0.806905D-01 -0.479079D-01 - 2 0.156801D+00 0.153353D+00 0.681641D-01 0.621508D-02 0.111178D+00 - 3 0.186763D+00 0.843993D-01 0.195271D+00 -0.986535D-02 0.236108D-01 - 36 - 1 -0.948115D+00 - 2 0.656586D-01 - 3 0.637458D+00 - Hessian after L701: - 1 2 3 4 5 - 1 0.105837D+02 - 2 0.257332D+01 0.731721D+01 - 3 0.340346D+01 -0.732649D+01 0.409173D+01 - 4 0.667506D+00 -0.926201D+00 -0.668543D+00 -0.256254D+01 - 5 -0.858934D+00 0.216911D-03 0.413141D+00 0.406467D+01 0.115687D+02 - 6 -0.564116D+00 0.372274D+00 -0.320192D+00 -0.240586D+01 0.670864D+00 - 7 -0.552686D+00 -0.277906D-01 -0.249436D+00 0.240838D+00 -0.596578D+00 - 8 -0.179181D-01 -0.633698D+00 0.127446D+00 -0.655741D+00 -0.169352D+00 - 9 -0.311561D+00 0.243143D+00 0.153851D+01 0.935948D+00 -0.606465D+00 - 10 -0.479438D-01 0.336394D+00 0.190474D+00 0.280271D+00 0.375503D+00 - 11 0.278210D+00 0.346241D+00 0.484520D-01 0.322892D+00 -0.574083D-02 - 12 0.153686D+00 0.941730D-01 -0.215971D+00 0.145080D-01 0.406985D-01 - 13 -0.111875D+02 -0.234883D+01 -0.312542D+01 0.910156D+00 -0.307190D+01 - 14 -0.232804D+01 -0.685907D+01 0.649783D+01 -0.300066D+01 -0.112671D+02 - 15 -0.307290D+01 0.645265D+01 -0.473054D+01 0.208233D+01 -0.526905D+00 - 16 0.407255D+00 0.205521D+00 0.304686D+00 0.170099D+00 -0.320086D-01 - 17 0.254675D+00 -0.276950D+00 0.110130D+00 -0.351758D-02 -0.103836D+00 - 18 0.307837D+00 0.876172D-01 -0.249602D+00 0.161304D-01 -0.552767D-03 - 19 0.354918D-01 0.744718D-01 0.372794D-01 0.133290D+00 -0.315026D-02 - 20 0.594870D-01 0.165387D-02 0.205842D-01 0.851833D-02 -0.444468D-01 - 21 0.322734D-01 0.264025D-01 -0.371893D-01 0.292860D-01 0.117707D-02 - 22 -0.524051D-01 -0.551999D-02 -0.926371D-03 0.207390D-01 0.624101D-01 - 23 -0.453733D-02 0.102271D+00 0.122584D+00 0.117356D+00 0.289338D-01 - 24 -0.113984D-02 0.122153D+00 0.478677D-01 0.803983D-01 0.647678D-01 - 25 -0.549871D-01 0.406829D-01 0.385685D-02 0.530371D-01 0.780667D-01 - 26 0.344901D-01 0.125231D+00 0.900856D-02 0.112052D+00 0.142844D-01 - 27 -0.865837D-02 -0.672420D-01 -0.595576D-01 -0.812648D-01 -0.540556D-01 - 28 0.371193D-01 0.707391D-02 0.552544D-01 0.212584D-01 -0.127533D-01 - 29 -0.473337D-01 -0.557042D-01 -0.371870D-01 -0.414709D-01 -0.164810D-02 - 30 0.928685D-01 0.131544D-02 0.188697D-02 0.221639D-01 -0.745462D-02 - 31 0.505109D-01 0.318784D-01 0.372399D-01 0.363823D-01 -0.112763D-03 - 32 0.243769D-01 -0.916663D-02 0.126750D-01 0.774552D-02 -0.760634D-02 - 33 0.299375D-01 0.132111D-01 -0.393035D-02 0.120880D-01 0.270992D-03 - 34 0.113958D+00 0.389996D-01 0.120786D-01 0.289658D-01 -0.522022D-02 - 35 0.322014D-01 -0.582289D-01 0.181905D-02 -0.564718D-02 -0.123834D-01 - 36 -0.616837D-01 -0.192126D-01 -0.630177D-01 -0.371842D-01 0.451285D-02 - 6 7 8 9 10 - 6 0.126058D+02 - 7 0.822168D+00 0.121605D+02 - 8 -0.584654D+00 0.393272D+00 0.951210D+01 - 9 0.268939D+00 -0.994126D+00 0.673242D+01 0.278150D+00 - 10 0.162138D-01 0.136104D-01 0.293694D+00 -0.146674D+00 0.136327D+02 - 11 0.341473D-01 0.233032D+00 0.328802D+00 -0.830311D-01 -0.289914D+01 - 12 -0.134142D+00 -0.118263D+00 -0.126780D+00 -0.265870D+00 0.105089D+00 - 13 0.208764D+01 -0.123232D+02 -0.262597D+00 0.966227D+00 -0.555636D+01 - 14 -0.512725D+00 -0.245462D+00 -0.889237D+01 -0.604987D+01 0.305373D+01 - 15 -0.122031D+02 0.922676D+00 -0.600094D+01 -0.157130D+01 0.187768D-01 - 16 0.152569D-01 0.347545D+00 0.923483D-01 -0.234562D+00 0.203661D+00 - 17 0.203479D-02 0.155238D+00 -0.226221D+00 -0.630495D-01 0.322223D-01 - 18 -0.106481D+00 -0.242634D+00 -0.370544D-01 -0.170373D+00 -0.266567D-01 - 19 0.216281D-01 0.302656D-01 0.729042D-01 -0.489802D-01 -0.267040D+00 - 20 0.169041D-02 0.632863D-01 -0.187023D-02 -0.330737D-01 -0.647075D+00 - 21 -0.343824D-01 -0.264107D-01 -0.203979D-01 -0.384176D-01 0.405546D+00 - 22 0.282353D-01 -0.555080D-01 0.242366D-01 -0.728859D-02 -0.411932D+01 - 23 0.527882D-01 0.459727D-01 0.133362D+00 -0.334178D-01 -0.433843D+00 - 24 -0.208094D-01 0.298020D-02 0.439265D-01 -0.664692D-01 -0.452040D+00 - 25 -0.256926D-01 -0.436966D-01 0.275308D-01 -0.348287D-01 -0.426181D+01 - 26 -0.308060D-01 0.247836D-01 0.580340D-01 -0.122372D+00 0.884561D-02 - 27 -0.313496D-01 -0.312100D-01 -0.121839D+00 0.832423D-01 -0.627988D-01 - 28 0.637455D-02 0.106139D+00 -0.154889D-02 -0.676022D-01 -0.129708D-01 - 29 -0.777291D-02 -0.727950D-01 -0.763834D-01 0.254483D-01 -0.291841D-01 - 30 -0.121745D-01 -0.309735D-01 -0.483031D-03 -0.710729D-01 0.400521D-02 - 31 0.645029D-02 0.546563D-01 0.243754D-01 -0.166288D-01 0.933031D-01 - 32 0.125883D-02 0.216009D-01 -0.104758D-01 -0.477764D-02 -0.296199D-01 - 33 -0.622709D-02 0.270325D-02 0.191160D-02 -0.190058D-01 0.244704D-01 - 34 -0.830230D-02 0.215116D-01 0.944423D-02 -0.399240D-01 0.418711D-01 - 35 0.899907D-03 0.544083D-02 -0.219271D-01 -0.495612D-02 -0.615192D-01 - 36 -0.587490D-02 -0.574730D-01 -0.135579D-01 0.336707D-01 -0.764059D-01 - 11 12 13 14 15 - 11 0.115129D+02 - 12 -0.116207D+00 0.153070D+02 - 13 0.311348D+01 0.131646D-01 0.276837D+02 - 14 -0.320167D+01 0.961464D-01 0.260022D+01 0.305105D+02 - 15 0.103249D+00 -0.747123D+01 -0.687305D-02 -0.644702D-01 0.262527D+02 - 16 0.211038D+00 -0.270149D-01 0.342696D+00 -0.764790D-01 0.506134D-02 - 17 0.176466D+00 0.237108D-01 -0.188992D-01 -0.190672D+00 -0.298896D-02 - 18 0.259726D-01 0.231744D+00 0.719414D-02 -0.190325D-02 -0.206153D+00 - 19 -0.876144D+00 0.400507D+00 -0.415777D-01 0.370257D-01 0.101164D-02 - 20 -0.230311D+01 -0.122107D+00 -0.650734D-02 0.260105D-01 0.870661D-04 - 21 -0.167449D+00 -0.242759D+01 0.121878D-01 0.815149D-02 -0.558193D-02 - 22 -0.322927D+00 -0.369387D+00 0.226057D-01 0.884523D-02 -0.292437D-01 - 23 -0.320148D+01 0.128455D+01 0.609756D-01 -0.319295D-01 -0.474779D-01 - 24 0.110705D+01 -0.273964D+01 0.103610D-01 0.826398D-02 -0.931569D-02 - 25 0.335083D-01 -0.144265D+00 0.375733D-01 -0.930458D-02 0.518973D-01 - 26 -0.363728D+01 -0.118977D+01 0.634595D-02 -0.476638D-01 0.999132D-01 - 27 -0.982163D+00 -0.223131D+01 0.107438D-01 0.331085D-01 0.615289D-03 - 28 -0.454033D-02 -0.205107D-02 0.639062D-01 -0.436833D-01 0.218740D-01 - 29 0.244150D-01 -0.102843D-01 -0.802093D-01 -0.136366D-01 -0.162265D-01 - 30 -0.984513D-02 -0.164663D-01 0.395716D-01 -0.191304D-01 -0.416025D-01 - 31 -0.319262D-01 0.220495D-01 0.465588D-01 0.408157D-02 0.934746D-02 - 32 -0.237089D-01 -0.378933D-02 0.961191D-02 -0.172056D-01 0.193011D-02 - 33 -0.293076D-02 -0.332181D-01 0.120202D-01 -0.498810D-03 -0.130355D-01 - 34 -0.574819D-01 -0.480224D-01 0.141531D-02 -0.274473D-03 -0.395176D-02 - 35 -0.158860D-01 0.296565D-01 -0.169965D-02 -0.151554D-01 0.117511D-02 - 36 0.427526D-01 -0.333566D-02 -0.268161D-01 0.509344D-02 -0.141756D-02 - 16 17 18 19 20 - 16 0.882847D+01 - 17 -0.787204D+00 0.105876D+02 - 18 -0.110891D+00 0.179747D+00 0.100961D+02 - 19 -0.820462D+00 -0.884596D+00 -0.196338D+00 0.966502D+00 - 20 -0.107109D+01 -0.893467D+00 0.197645D+00 0.138158D+01 0.327752D+01 - 21 -0.244003D+00 0.205538D+00 -0.175716D+01 -0.236893D+00 -0.391206D-01 - 22 0.435280D-01 -0.697397D-01 -0.327312D-01 -0.389193D-01 0.586443D-01 - 23 -0.829312D-01 0.242061D-01 0.328933D-01 0.566720D-01 -0.345751D-02 - 24 -0.404031D-01 0.331746D-01 -0.221401D-01 0.252484D-01 -0.123031D-01 - 25 0.668394D-02 -0.359031D-01 0.224905D-01 -0.272207D-01 0.603019D-01 - 26 -0.434217D-01 0.873292D-02 -0.304163D-01 0.627867D-01 0.550351D-02 - 27 0.370390D-01 -0.356977D-01 -0.245912D-02 -0.728785D-01 0.461725D-01 - 28 -0.366109D+01 0.611857D+00 -0.323857D+00 0.215752D-01 0.496577D-01 - 29 0.896808D+00 -0.222945D+01 -0.944926D+00 0.195307D-01 -0.730684D-01 - 30 -0.488301D+00 -0.940345D+00 -0.337713D+01 -0.407670D-02 0.888671D-02 - 31 -0.206411D+01 0.742966D+00 0.756393D+00 0.266521D-02 -0.178331D-01 - 32 0.675001D+00 -0.312138D+01 0.347429D+00 0.115628D-01 -0.299373D-02 - 33 0.700750D+00 0.353376D+00 -0.307840D+01 0.105867D-01 -0.175423D-02 - 34 -0.380427D+01 0.290110D-02 -0.176937D+00 0.542983D-02 0.610278D-01 - 35 0.124163D-01 -0.375506D+01 0.143548D+00 0.473570D-01 0.117294D-01 - 36 0.823826D-01 0.134370D+00 -0.135794D+01 0.629045D-01 -0.667074D-01 - 21 22 23 24 25 - 21 0.429384D+01 - 22 0.453208D-01 0.407366D+01 - 23 -0.271074D-01 0.254730D+00 0.281047D+01 - 24 0.266199D-01 0.323991D+00 -0.135203D+01 0.304703D+01 - 25 -0.860978D-01 0.986881D-01 0.274719D-02 0.656250D-01 0.419051D+01 - 26 0.592810D-01 -0.348420D-03 0.126989D+00 -0.280773D-01 -0.190042D+00 - 27 -0.185279D-01 0.482195D-01 -0.397048D-01 -0.264779D+00 0.142490D+00 - 28 -0.122904D-01 -0.173776D-02 -0.120649D-02 -0.509954D-03 -0.119784D-02 - 29 0.193940D-01 -0.545189D-02 0.987702D-02 0.680766D-02 -0.611608D-02 - 30 0.278716D-01 0.100856D-02 -0.240201D-02 -0.325639D-02 0.366388D-02 - 31 -0.540988D-02 0.604371D-02 -0.883919D-02 -0.756846D-02 0.542017D-02 - 32 0.618527D-02 0.222577D-03 -0.204360D-02 0.833163D-04 -0.106813D-02 - 33 -0.640919D-02 0.156596D-02 -0.175184D-02 -0.328920D-02 0.401096D-02 - 34 0.864910D-01 0.262731D-02 -0.709599D-02 -0.694224D-02 -0.300121D-02 - 35 -0.720551D-01 -0.510166D-02 0.279998D-02 0.617836D-02 -0.403694D-03 - 36 -0.230770D-01 -0.876370D-02 0.110741D-01 0.817806D-02 -0.315065D-02 - 26 27 28 29 30 - 26 0.333558D+01 - 27 0.123870D+01 0.252580D+01 - 28 -0.546687D-02 0.305815D-02 0.336972D+01 - 29 0.122209D-01 -0.130869D-01 -0.412024D+00 0.242741D+01 - 30 -0.869047D-02 0.349160D-02 0.243622D+00 0.804705D+00 0.356587D+01 - 31 -0.804808D-02 0.117362D-01 -0.518138D-01 -0.171511D+00 0.925113D-02 - 32 -0.198536D-02 -0.492072D-03 -0.160798D+00 -0.750263D-01 -0.632529D-02 - 33 -0.400518D-02 0.315395D-02 0.195504D-01 0.483666D-02 0.106868D+00 - 34 -0.197696D-02 0.352364D-02 0.109096D+00 -0.502420D-01 0.107197D+00 - 35 0.351257D-03 -0.369845D-02 -0.265675D-01 0.509953D-01 0.179769D+00 - 36 0.723156D-02 -0.831508D-02 0.565777D-01 0.168292D+00 -0.184285D+00 - 31 32 33 34 35 - 31 0.177830D+01 - 32 -0.528060D+00 0.320134D+01 - 33 -0.685987D+00 -0.281508D+00 0.318921D+01 - 34 0.420884D-01 -0.305745D-01 -0.131696D+00 0.344031D+01 - 35 -0.369699D-01 0.702578D-01 -0.811576D-01 0.404932D-01 0.374251D+01 - 36 -0.136874D+00 -0.726696D-01 -0.135716D+00 0.206486D+00 -0.201178D+00 - 36 - 36 0.174113D+01 - Leave Link 701 at Sun Aug 18 23:13:37 2019, MaxMem= 671088640 cpu: 7.3 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Aug 18 23:13:37 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 100147. - Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100147 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-08 IAcrcy= 12. - PrismS was handed 670558614 working-precision words and 4522 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 10226503 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33428205 working-precision words and 4522 shell-pairs - Enter PrismC: IPart= 6 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=22 DoJE=F Cont=F. - PrismC was handed 33428205 working-precision words and 4522 shell-pairs - Enter PrismC: IPart= 18 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33428205 working-precision words and 4522 shell-pairs - Enter PrismC: IPart= 13 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33428205 working-precision words and 4522 shell-pairs - Enter PrismC: IPart= 19 JobTyp=22 DoJE=F Cont=F. - PrismC was handed 33428205 working-precision words and 4522 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33428205 working-precision words and 4522 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33428205 working-precision words and 4522 shell-pairs - Enter PrismC: IPart= 8 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33428205 working-precision words and 4522 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=22 DoJE=F Cont=F. - PrismC was handed 33428205 working-precision words and 4522 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33428205 working-precision words and 4522 shell-pairs - Enter PrismC: IPart= 2 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33428205 working-precision words and 4522 shell-pairs - Enter PrismC: IPart= 16 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33428205 working-precision words and 4522 shell-pairs - PrismC was handed 33428205 working-precision words and 4522 shell-pairs - PrismC was handed 33428205 working-precision words and 4522 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33428205 working-precision words and 4522 shell-pairs - Enter PrismC: IPart= 4 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33428205 working-precision words and 4522 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=22 DoJE=F Cont=F. - PrismC was handed 33428205 working-precision words and 4522 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33428205 working-precision words and 4522 shell-pairs - Enter PrismC: IPart= 1 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33428205 working-precision words and 4522 shell-pairs - Enter PrismC: IPart= 17 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33428205 working-precision words and 4522 shell-pairs - IPart= 12 NShTot= 308241 NShNF= 308241 NShFF= 0 MinMC= 7 - NShCPU= 308241 NBCPU= 13697 AvBCPU= 22.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 312055 NShNF= 312055 NShFF= 0 MinMC= 7 - NShCPU= 312055 NBCPU= 13326 AvBCPU= 23.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 303413 NShNF= 303413 NShFF= 0 MinMC= 7 - NShCPU= 303413 NBCPU= 13038 AvBCPU= 23.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 310431 NShNF= 310431 NShFF= 0 MinMC= 7 - NShCPU= 310431 NBCPU= 12534 AvBCPU= 24.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 307983 NShNF= 307983 NShFF= 0 MinMC= 7 - NShCPU= 307983 NBCPU= 12942 AvBCPU= 23.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 310227 NShNF= 310227 NShFF= 0 MinMC= 7 - NShCPU= 310227 NBCPU= 13135 AvBCPU= 23.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 312448 NShNF= 312448 NShFF= 0 MinMC= 7 - NShCPU= 312448 NBCPU= 13176 AvBCPU= 23.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 292753 NShNF= 292753 NShFF= 0 MinMC= 7 - NShCPU= 292753 NBCPU= 12848 AvBCPU= 22.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 296548 NShNF= 296548 NShFF= 0 MinMC= 7 - NShCPU= 296548 NBCPU= 12778 AvBCPU= 23.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 308970 NShNF= 308970 NShFF= 0 MinMC= 7 - NShCPU= 308970 NBCPU= 13119 AvBCPU= 23.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 306782 NShNF= 306782 NShFF= 0 MinMC= 7 - NShCPU= 306782 NBCPU= 13297 AvBCPU= 23.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 313121 NShNF= 313121 NShFF= 0 MinMC= 7 - NShCPU= 313121 NBCPU= 13059 AvBCPU= 24.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 299464 NShNF= 299464 NShFF= 0 MinMC= 7 - NShCPU= 299464 NBCPU= 12836 AvBCPU= 23.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 307448 NShNF= 307448 NShFF= 0 MinMC= 7 - NShCPU= 307448 NBCPU= 13443 AvBCPU= 22.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 319459 NShNF= 319459 NShFF= 0 MinMC= 7 - NShCPU= 319459 NBCPU= 13421 AvBCPU= 23.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 307972 NShNF= 307972 NShFF= 0 MinMC= 7 - NShCPU= 307972 NBCPU= 13394 AvBCPU= 23.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 303670 NShNF= 303670 NShFF= 0 MinMC= 7 - NShCPU= 303670 NBCPU= 12835 AvBCPU= 23.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 298910 NShNF= 298910 NShFF= 0 MinMC= 7 - NShCPU= 298910 NBCPU= 13355 AvBCPU= 22.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 304096 NShNF= 304096 NShFF= 0 MinMC= 7 - NShCPU= 304096 NBCPU= 13047 AvBCPU= 23.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 299882 NShNF= 299882 NShFF= 0 MinMC= 7 - NShCPU= 299882 NBCPU= 13131 AvBCPU= 22.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 10881025 LenVP= 33428206 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.83 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 45150 LenD1P= 0 GPUOK=F - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 18 12588 of 14306 points in 15 batches and 77 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 6 15342 of 17788 points in 18 batches and 53 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 12 10868 of 11876 points in 13 batches and 62 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 7 10288 of 11610 points in 13 batches and 91 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 17 11562 of 11912 points in 11 batches and 50 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 13 12536 of 14548 points in 16 batches and 84 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 8 10860 of 11476 points in 11 batches and 51 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 1 12202 of 14008 points in 16 batches and 71 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 5 11315 of 11854 points in 12 batches and 52 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 19 11000 of 12072 points in 13 batches and 85 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 0 14418 of 16384 points in 16 batches and 61 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 10 12358 of 12940 points in 12 batches and 58 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 4 11890 of 13140 points in 14 batches and 78 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 14 12888 of 14050 points in 14 batches and 72 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 16 11876 of 12440 points in 12 batches and 51 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 3 12576 of 13720 points in 14 batches and 100 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 11 12121 of 13488 points in 14 batches and 63 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 15 11869 of 12952 points in 14 batches and 85 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 2 12367 of 13604 points in 13 batches and 78 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 9 12835 of 15044 points in 17 batches and 76 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - Polarizability after L703: - 1 2 3 - 1 0.000000D+00 - 2 0.000000D+00 0.000000D+00 - 3 0.000000D+00 0.000000D+00 0.000000D+00 - Dipole Derivatives after L703: - 1 2 3 4 5 - 1 -0.167057D+00 0.754830D-01 0.103404D+00 0.441188D+00 -0.110459D+00 - 2 -0.494853D-01 0.126045D-02 0.171724D+00 -0.749702D-01 -0.139772D+00 - 3 -0.408311D-01 0.170573D+00 0.392679D-01 0.551966D-01 -0.841844D-02 - 6 7 8 9 10 - 1 0.889094D-01 -0.145548D+00 0.997517D-01 -0.180548D+00 -0.360804D+00 - 2 -0.100491D-01 -0.263857D-03 -0.576538D-01 -0.164801D+00 0.423503D-01 - 3 -0.133470D+00 -0.933909D-02 -0.165743D+00 0.115463D+00 0.901447D-01 - 11 12 13 14 15 - 1 -0.214398D+00 0.674488D-01 -0.194041D+00 0.462744D-01 -0.185357D-01 - 2 -0.113286D+01 -0.140605D-01 0.118840D+00 0.289464D-01 -0.114488D-01 - 3 -0.291419D-01 -0.971993D+00 -0.198458D-01 -0.840078D-02 -0.146587D+00 - 16 17 18 19 20 - 1 -0.122781D+01 0.893878D-01 0.199071D-02 0.278164D+00 0.807445D-01 - 2 -0.357534D+00 -0.802367D+00 0.504140D-01 0.108773D+00 0.183426D+00 - 3 -0.705193D-01 0.539899D-01 -0.109321D+01 0.511514D-02 0.402352D-01 - 21 22 23 24 25 - 1 0.690572D-01 0.985446D-01 -0.112118D-01 -0.166422D-01 0.122786D+00 - 2 0.779759D-01 -0.167205D+00 0.668273D+00 0.630657D+00 0.520124D-01 - 3 0.175394D+00 -0.853460D-01 0.265859D+00 0.427849D+00 -0.283538D-01 - 26 27 28 29 30 - 1 0.489510D-01 -0.971097D-01 -0.191503D+00 -0.615385D+00 0.337263D+00 - 2 0.489168D+00 -0.650235D+00 0.164466D+00 0.497047D+00 -0.213999D+00 - 3 -0.226512D+00 0.530792D+00 -0.731193D-01 -0.200452D+00 0.223770D+00 - 31 32 33 34 35 - 1 0.126539D+01 0.558769D+00 0.592878D+00 0.806905D-01 -0.479079D-01 - 2 0.156801D+00 0.153353D+00 0.681641D-01 0.621508D-02 0.111178D+00 - 3 0.186763D+00 0.843993D-01 0.195271D+00 -0.986535D-02 0.236108D-01 - 36 - 1 -0.948115D+00 - 2 0.656586D-01 - 3 0.637458D+00 - Hessian after L703: - 1 2 3 4 5 - 1 0.108854D+00 - 2 -0.592728D-01 0.208337D+00 - 3 -0.655246D-01 0.152035D+00 0.256607D+00 - 4 -0.425080D-01 0.375292D-01 0.256784D-01 0.383014D+00 - 5 0.500723D-01 -0.128225D-01 -0.148188D-01 -0.729415D-01 0.908841D-01 - 6 0.381778D-01 -0.172661D-01 0.383580D-02 0.469333D-01 -0.105639D-01 - 7 0.107334D-01 -0.144961D-02 0.137540D-01 -0.213255D-01 0.366668D-01 - 8 0.805923D-03 0.229905D-01 -0.172117D-01 0.260693D-01 -0.565023D-02 - 9 0.123106D-01 -0.491203D-03 -0.833805D-01 -0.368455D-01 0.261640D-01 - 10 0.934647D-02 0.109637D-01 0.476589D-02 -0.484212D-01 -0.275489D-01 - 11 -0.105910D-01 -0.320467D-01 -0.171753D-01 -0.104745D-02 0.696831D-02 - 12 -0.104787D-01 -0.404961D-01 -0.989265D-02 -0.830314D-02 -0.395135D-02 - 13 -0.844332D-01 0.176977D-01 0.234631D-01 -0.271931D+00 0.142888D-01 - 14 0.224834D-01 -0.181915D+00 -0.987222D-01 0.149525D-01 -0.799602D-01 - 15 0.265509D-01 -0.941088D-01 -0.169626D+00 -0.279567D-01 0.275209D-02 - 16 -0.298545D-02 0.131658D-02 0.626967D-03 0.650679D-03 0.128745D-02 - 17 -0.325065D-03 -0.115319D-02 0.187552D-03 0.160720D-03 -0.106483D-02 - 18 -0.913674D-03 0.320941D-04 -0.915403D-03 -0.291254D-03 -0.380076D-03 - 19 0.161687D-02 0.320219D-03 0.110298D-02 -0.622944D-03 -0.269584D-02 - 20 0.540722D-03 0.254563D-03 0.872958D-04 -0.554717D-02 -0.204033D-02 - 21 0.195779D-03 -0.237360D-03 -0.321729D-03 0.183528D-03 0.146935D-03 - 22 -0.767814D-03 -0.625750D-02 -0.166333D-02 0.105016D-02 0.139849D-02 - 23 -0.313730D-02 -0.653624D-02 -0.268908D-02 -0.230231D-03 0.126201D-02 - 24 0.117720D-03 0.577297D-03 0.202595D-02 -0.360358D-03 0.493249D-03 - 25 -0.127053D-03 0.994988D-03 -0.652624D-03 0.839190D-03 0.105534D-02 - 26 0.285345D-03 0.169785D-02 -0.153251D-02 0.190411D-03 0.922493D-03 - 27 0.158384D-04 0.177904D-03 0.101130D-02 0.570395D-03 -0.133694D-03 - 28 0.134056D-03 -0.808880D-03 -0.387708D-03 -0.160525D-03 -0.831467D-03 - 29 -0.480467D-03 0.434911D-03 -0.251726D-03 0.192356D-03 0.553993D-03 - 30 0.701538D-03 -0.590634D-03 -0.459147D-03 0.290048D-03 -0.255997D-04 - 31 -0.155591D-03 0.329800D-04 0.223806D-05 -0.377102D-03 -0.172018D-03 - 32 -0.474508D-03 0.843903D-03 0.162742D-03 0.322709D-03 0.668879D-03 - 33 -0.313250D-03 0.265179D-03 0.673079D-03 0.159002D-03 0.252304D-03 - 34 0.292720D-03 -0.106649D-02 -0.116532D-02 -0.206993D-03 -0.579608D-03 - 35 0.934488D-04 -0.850644D-04 -0.713559D-04 0.349051D-03 0.278242D-03 - 36 -0.840024D-03 0.102673D-03 0.442081D-03 -0.576446D-04 0.648283D-04 - 6 7 8 9 10 - 6 0.870289D-01 - 7 -0.512601D-01 0.837008D-01 - 8 0.257209D-01 -0.116292D-01 0.160288D+00 - 9 -0.240572D-01 0.166256D-01 -0.143968D+00 0.329547D+00 - 10 -0.556463D-02 0.559072D-02 -0.180039D-02 0.811895D-03 0.263003D+00 - 11 -0.182027D-03 -0.132602D-01 -0.223408D-01 0.160076D-01 0.566623D-01 - 12 0.914888D-02 0.184166D-01 0.444136D-01 -0.158829D-01 -0.682971D-01 - 13 -0.280390D-01 -0.781313D-01 -0.896951D-02 0.521896D-02 -0.113550D+00 - 14 0.273946D-02 -0.589156D-02 -0.151114D+00 0.979673D-01 -0.768247D-01 - 15 -0.778471D-01 0.183742D-02 0.918238D-01 -0.208342D+00 0.177117D-02 - 16 0.158529D-03 -0.466460D-03 0.108509D-02 0.528211D-04 -0.866128D-01 - 17 0.228847D-03 0.954245D-03 -0.131474D-02 0.582099D-03 0.806791D-01 - 18 -0.999902D-04 -0.181311D-04 -0.173728D-03 0.242901D-03 0.176380D-01 - 19 -0.166356D-04 0.197069D-02 0.286869D-03 -0.728549D-03 0.371287D-01 - 20 -0.402630D-03 0.375986D-03 0.824959D-04 0.286475D-03 -0.553085D-01 - 21 0.969730D-03 0.375602D-03 0.573318D-03 -0.605729D-03 -0.106182D-01 - 22 0.128392D-02 -0.236239D-03 0.106742D-02 -0.269038D-04 -0.482851D-01 - 23 0.140070D-02 -0.261632D-03 0.182107D-02 0.163266D-02 0.339662D-01 - 24 0.507884D-03 -0.396016D-03 -0.156243D-03 0.688145D-03 0.568928D-01 - 25 -0.153903D-02 -0.888904D-03 -0.546835D-02 0.163756D-02 -0.292206D-01 - 26 -0.152433D-02 -0.402704D-02 -0.634870D-02 0.313748D-02 -0.931659D-02 - 27 0.489233D-03 -0.250653D-03 -0.938611D-03 0.213240D-02 0.625513D-02 - 28 0.146105D-03 -0.448799D-03 -0.122891D-02 0.122843D-02 0.454586D-02 - 29 -0.924746D-04 -0.897618D-03 0.619896D-03 -0.636274D-03 -0.287877D-02 - 30 -0.211855D-03 0.489900D-03 0.160646D-03 -0.879358D-03 -0.156178D-02 - 31 -0.155804D-04 -0.164360D-03 -0.114303D-03 0.167111D-03 0.275103D-02 - 32 0.217884D-04 -0.258685D-03 0.673378D-03 -0.299605D-03 -0.493760D-02 - 33 0.118067D-03 0.298566D-03 -0.168305D-04 0.122313D-03 -0.164000D-02 - 34 -0.264670D-03 -0.334103D-03 -0.103959D-03 -0.451902D-03 0.372420D-02 - 35 -0.801752D-04 -0.321468D-03 0.293589D-03 -0.382795D-03 -0.365592D-02 - 36 0.117655D-03 0.127274D-03 -0.227420D-03 0.415152D-03 -0.453181D-03 - 11 12 13 14 15 - 11 0.528885D+00 - 12 0.179561D-01 0.615046D+00 - 13 -0.834680D-01 0.295521D-02 0.563834D+00 - 14 -0.177415D+00 -0.173301D-02 0.528596D-01 0.606879D+00 - 15 -0.317790D-02 -0.814847D-01 -0.175182D-02 0.657094D-03 0.542629D+00 - 16 0.345232D-01 -0.132243D-01 0.152448D-02 -0.501030D-02 -0.822467D-03 - 17 -0.233688D-01 0.133976D-01 -0.400865D-02 0.499154D-02 -0.190741D-02 - 18 -0.604690D-02 0.748393D-02 -0.419460D-03 0.104257D-02 0.155603D-03 - 19 -0.225179D-01 0.128158D-01 -0.227554D-01 0.715503D-02 -0.370982D-02 - 20 -0.197449D-01 -0.956368D-02 -0.864232D-02 0.622615D-02 -0.248089D-02 - 21 0.364652D-02 -0.349068D-01 -0.828252D-03 -0.309528D-03 -0.152599D-02 - 22 0.445498D-01 0.684688D-01 0.561910D-02 -0.108150D-01 -0.161265D-01 - 23 -0.155186D+00 -0.131734D+00 0.129500D-01 -0.123031D-01 -0.217451D-01 - 24 -0.132340D+00 -0.209817D+00 0.142279D-02 0.132312D-02 -0.231411D-02 - 25 -0.268720D-02 -0.595013D-02 0.625867D-03 -0.625305D-02 0.194823D-01 - 26 -0.109640D+00 0.115510D+00 0.525177D-02 -0.872313D-02 0.259230D-01 - 27 0.119452D+00 -0.279508D+00 -0.160443D-02 -0.245302D-02 -0.130097D-02 - 28 -0.125519D-02 0.576804D-03 -0.999681D-03 0.432366D-02 -0.133349D-02 - 29 0.165502D-02 -0.109803D-02 0.131302D-02 -0.248037D-02 0.123289D-02 - 30 0.322805D-03 -0.601855D-03 -0.102905D-02 0.591125D-03 0.173616D-02 - 31 0.363385D-03 0.130463D-02 0.814426D-03 0.575133D-03 -0.178036D-03 - 32 0.120278D-02 -0.101331D-02 0.593067D-03 -0.310399D-02 0.154917D-03 - 33 0.109242D-02 -0.542364D-03 0.191338D-03 -0.919592D-03 -0.943024D-03 - 34 -0.127174D-02 0.171543D-02 -0.617022D-03 0.244523D-02 0.223697D-02 - 35 0.103179D-02 -0.168713D-02 0.134508D-03 -0.108089D-02 0.876454D-03 - 36 0.445468D-03 0.957816D-03 0.420554D-03 -0.183257D-03 -0.113714D-02 - 16 17 18 19 20 - 16 0.362559D+00 - 17 0.220023D+00 0.362414D+00 - 18 0.594938D-01 -0.596637D-01 0.566752D+00 - 19 0.563402D-01 -0.705077D-01 -0.167793D-01 -0.314597D-01 - 20 -0.356746D-01 0.123210D-01 0.805120D-02 0.621075D-01 0.275494D-01 - 21 0.665143D-02 -0.585650D-02 -0.227210D-01 0.525076D-02 0.322286D-02 - 22 0.352856D-02 -0.466209D-02 -0.181861D-02 -0.105271D-01 0.142719D-01 - 23 -0.328649D-03 0.657174D-03 0.876535D-03 0.197018D-02 -0.386609D-02 - 24 0.251609D-02 -0.227581D-02 -0.520427D-03 -0.422276D-02 0.497870D-02 - 25 0.445090D-02 -0.467701D-02 -0.123804D-02 -0.743828D-02 0.127166D-01 - 26 -0.116793D-02 0.986996D-03 0.409738D-03 0.164997D-02 -0.394478D-02 - 27 -0.175960D-03 -0.265703D-03 0.634934D-03 0.476490D-03 0.219625D-03 - 28 -0.683793D-01 -0.925498D-01 0.406469D-01 -0.472435D-02 0.120863D-01 - 29 -0.101587D+00 -0.239483D+00 0.116325D+00 0.181413D-02 -0.110350D-01 - 30 0.417349D-01 0.110732D+00 -0.108191D+00 0.161384D-02 -0.389349D-02 - 31 -0.234855D+00 -0.112497D+00 -0.106067D+00 -0.118898D-01 -0.141247D-02 - 32 -0.100656D+00 -0.773713D-01 -0.399073D-01 0.136669D-01 -0.601117D-03 - 33 -0.100115D+00 -0.427348D-01 -0.992760D-01 0.422832D-02 -0.454841D-03 - 34 -0.357542D-01 -0.125899D-01 0.976642D-02 -0.763902D-02 0.448605D-02 - 35 -0.138112D-01 -0.376149D-01 -0.205657D-01 0.675065D-02 -0.520134D-02 - 36 0.310308D-02 -0.124243D-01 -0.343546D+00 -0.311224D-04 -0.506317D-04 - 21 22 23 24 25 - 21 0.600431D-01 - 22 0.126354D-01 0.516784D-01 - 23 -0.317448D-02 -0.407836D-01 0.162544D+00 - 24 0.263444D-02 -0.615136D-01 0.144008D+00 0.221268D+00 - 25 -0.151079D-01 0.682967D-04 -0.436176D-02 0.652961D-02 0.333529D-01 - 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31 0.977402D-04 0.437198D-04 -0.427619D-02 -0.525225D-03 -0.427350D-02 - 32 -0.120480D-03 -0.433235D-04 -0.200840D-01 -0.495099D-02 -0.118698D-01 - 33 -0.164508D-03 0.216163D-04 0.118896D-01 0.470268D-02 0.756865D-02 - 34 0.300427D-03 -0.210803D-03 0.871229D-03 0.156568D-02 0.936485D-02 - 35 -0.191874D-03 0.234547D-03 -0.728625D-03 0.508101D-02 0.254610D-01 - 36 -0.181612D-03 0.107465D-03 -0.516761D-03 -0.371926D-02 -0.898448D-02 - 31 32 33 34 35 - 31 0.245040D+00 - 32 0.111810D+00 0.823126D-01 - 33 0.110151D+00 0.486370D-01 0.985632D-01 - 34 0.438939D-02 -0.167049D-02 -0.252519D-01 0.362765D-01 - 35 0.158760D-02 0.601893D-03 -0.105900D-01 0.862265D-02 0.368683D-01 - 36 0.299147D-02 0.193096D-03 -0.710265D-02 -0.482102D-02 0.159433D-01 - 36 - 36 0.361271D+00 - Leave Link 703 at Sun Aug 18 23:16:10 2019, MaxMem= 671088640 cpu: 3041.9 elap: 152.1 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 469 IFX = 514 IFXYZ = 550 - IFFX = 586 IFFFX = 1252 IFLen = 45 - IFFLen= 666 IFFFLn= 0 IEDerv= 1252 - LEDerv= 1781 IFroze= 3475 ICStrt= 143536 - Dipole = 6.67877442D-01 6.30453168D-01-1.26225759D-02 - DipoleDeriv =-1.67056616D-01-4.94852826D-02-4.08310632D-02 - 7.54829544D-02 1.26044623D-03 1.70573184D-01 - 1.03403993D-01 1.71723994D-01 3.92679427D-02 - 4.41188084D-01-7.49702193D-02 5.51965637D-02 - -1.10458771D-01-1.39771721D-01-8.41844098D-03 - 8.89093915D-02-1.00491323D-02-1.33469648D-01 - -1.45548064D-01-2.63856562D-04-9.33908593D-03 - 9.97516894D-02-5.76537919D-02-1.65742745D-01 - -1.80548457D-01-1.64800871D-01 1.15462817D-01 - -3.60803544D-01 4.23502654D-02 9.01447292D-02 - -2.14398449D-01-1.13286079D+00-2.91419236D-02 - 6.74488093D-02-1.40604767D-02-9.71992939D-01 - -1.94041016D-01 1.18840165D-01-1.98457914D-02 - 4.62744026D-02 2.89464176D-02-8.40078129D-03 - -1.85357480D-02-1.14488177D-02-1.46587251D-01 - -1.22781088D+00-3.57533941D-01-7.05192579D-02 - 8.93878473D-02-8.02366599D-01 5.39898981D-02 - 1.99070699D-03 5.04139573D-02-1.09321454D+00 - 2.78163841D-01 1.08772790D-01 5.11514243D-03 - 8.07444654D-02 1.83426098D-01 4.02351943D-02 - 6.90572316D-02 7.79758926D-02 1.75394227D-01 - 9.85446134D-02-1.67204724D-01-8.53459863D-02 - -1.12117987D-02 6.68273329D-01 2.65859322D-01 - -1.66421801D-02 6.30656753D-01 4.27849271D-01 - 1.22786047D-01 5.20124325D-02-2.83538154D-02 - 4.89509567D-02 4.89168097D-01-2.26512251D-01 - -9.71096897D-02-6.50234670D-01 5.30791715D-01 - -1.91502802D-01 1.64466204D-01-7.31192574D-02 - -6.15384861D-01 4.97047399D-01-2.00451581D-01 - 3.37263427D-01-2.13999350D-01 2.23769976D-01 - 1.26538980D+00 1.56801083D-01 1.86763170D-01 - 5.58769475D-01 1.53352638D-01 8.43992961D-02 - 5.92877935D-01 6.81641480D-02 1.95270707D-01 - 8.06905292D-02 6.21508494D-03-9.86534798D-03 - -4.79079111D-02 1.11178474D-01 2.36108284D-02 - -9.48115419D-01 6.56585732D-02 6.37457726D-01 - Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 - 0.00000000D+00 0.00000000D+00 0.00000000D+00 - Quadrupole =-4.80382054D-01 7.86253519D-01-3.05871465D-01 - 3.41933023D-01-4.87954865D-02-6.02718410D-02 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 0.000359111 -0.000143063 -0.000038398 - 2 9 -0.000160105 0.000173942 -0.000243477 - 3 9 0.000352562 -0.000097318 0.000344413 - 4 6 -0.002619278 -0.004211589 -0.004895171 - 5 6 -0.000571674 -0.000380283 0.000003610 - 6 6 -0.011224516 0.003035181 -0.002083507 - 7 1 0.013588556 0.001929339 0.006687096 - 8 1 0.000195664 -0.000056841 -0.000032691 - 9 1 -0.000036732 -0.000201126 0.000427817 - 10 1 -0.000025757 -0.000075674 -0.000161679 - 11 1 0.000225732 -0.000136925 0.000016626 - 12 1 -0.000083562 0.000164357 -0.000024639 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013588556 RMS 0.003426153 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-2 LEDeriv= 1780 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 -0.000359111 0.000143063 0.000038398 - 2 9 0.000160105 -0.000173942 0.000243477 - 3 9 -0.000352562 0.000097318 -0.000344413 - 4 6 0.002619278 0.004211589 0.004895171 - 5 6 0.000571674 0.000380283 -0.000003610 - 6 6 0.011224516 -0.003035180 0.002083507 - 7 1 -0.013588555 -0.001929340 -0.006687096 - 8 1 -0.000195664 0.000056841 0.000032691 - 9 1 0.000036732 0.000201126 -0.000427817 - 10 1 0.000025757 0.000075674 0.000161679 - 11 1 -0.000225732 0.000136925 -0.000016626 - 12 1 0.000083562 -0.000164357 0.000024639 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013588555 RMS 0.003426153 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.108854D+00 - 2 -0.592728D-01 0.208337D+00 - 3 -0.655246D-01 0.152035D+00 0.256607D+00 - 4 -0.425080D-01 0.375292D-01 0.256784D-01 0.383014D+00 - 5 0.500723D-01 -0.128225D-01 -0.148188D-01 -0.729414D-01 0.908841D-01 - 6 0.381778D-01 -0.172661D-01 0.383580D-02 0.469333D-01 -0.105639D-01 - 7 0.107334D-01 -0.144962D-02 0.137540D-01 -0.213255D-01 0.366668D-01 - 8 0.805922D-03 0.229905D-01 -0.172117D-01 0.260693D-01 -0.565022D-02 - 9 0.123106D-01 -0.491202D-03 -0.833805D-01 -0.368455D-01 0.261640D-01 - 10 0.934647D-02 0.109637D-01 0.476590D-02 -0.484212D-01 -0.275489D-01 - 11 -0.105910D-01 -0.320467D-01 -0.171753D-01 -0.104745D-02 0.696831D-02 - 12 -0.104787D-01 -0.404961D-01 -0.989265D-02 -0.830314D-02 -0.395135D-02 - 13 -0.844332D-01 0.176977D-01 0.234631D-01 -0.271931D+00 0.142888D-01 - 14 0.224834D-01 -0.181915D+00 -0.987222D-01 0.149525D-01 -0.799602D-01 - 15 0.265509D-01 -0.941088D-01 -0.169626D+00 -0.279567D-01 0.275209D-02 - 16 -0.298545D-02 0.131658D-02 0.626967D-03 0.650679D-03 0.128745D-02 - 17 -0.325065D-03 -0.115319D-02 0.187552D-03 0.160720D-03 -0.106483D-02 - 18 -0.913674D-03 0.320940D-04 -0.915403D-03 -0.291254D-03 -0.380076D-03 - 19 0.161687D-02 0.320219D-03 0.110298D-02 -0.622943D-03 -0.269584D-02 - 20 0.540722D-03 0.254563D-03 0.872959D-04 -0.554717D-02 -0.204033D-02 - 21 0.195779D-03 -0.237360D-03 -0.321729D-03 0.183528D-03 0.146935D-03 - 22 -0.767813D-03 -0.625750D-02 -0.166333D-02 0.105016D-02 0.139849D-02 - 23 -0.313730D-02 -0.653624D-02 -0.268908D-02 -0.230231D-03 0.126201D-02 - 24 0.117720D-03 0.577297D-03 0.202595D-02 -0.360358D-03 0.493249D-03 - 25 -0.127053D-03 0.994988D-03 -0.652624D-03 0.839190D-03 0.105534D-02 - 26 0.285345D-03 0.169785D-02 -0.153251D-02 0.190411D-03 0.922493D-03 - 27 0.158383D-04 0.177904D-03 0.101130D-02 0.570395D-03 -0.133694D-03 - 28 0.134056D-03 -0.808880D-03 -0.387708D-03 -0.160525D-03 -0.831467D-03 - 29 -0.480467D-03 0.434911D-03 -0.251726D-03 0.192355D-03 0.553993D-03 - 30 0.701538D-03 -0.590634D-03 -0.459147D-03 0.290048D-03 -0.255997D-04 - 31 -0.155591D-03 0.329799D-04 0.223804D-05 -0.377102D-03 -0.172018D-03 - 32 -0.474508D-03 0.843903D-03 0.162742D-03 0.322709D-03 0.668879D-03 - 33 -0.313250D-03 0.265179D-03 0.673079D-03 0.159002D-03 0.252304D-03 - 34 0.292720D-03 -0.106649D-02 -0.116532D-02 -0.206993D-03 -0.579608D-03 - 35 0.934489D-04 -0.850645D-04 -0.713560D-04 0.349051D-03 0.278242D-03 - 36 -0.840024D-03 0.102673D-03 0.442081D-03 -0.576446D-04 0.648283D-04 - 6 7 8 9 10 - 6 0.870289D-01 - 7 -0.512601D-01 0.837008D-01 - 8 0.257209D-01 -0.116292D-01 0.160288D+00 - 9 -0.240572D-01 0.166256D-01 -0.143968D+00 0.329547D+00 - 10 -0.556463D-02 0.559072D-02 -0.180039D-02 0.811894D-03 0.263003D+00 - 11 -0.182028D-03 -0.132602D-01 -0.223408D-01 0.160076D-01 0.566623D-01 - 12 0.914888D-02 0.184166D-01 0.444136D-01 -0.158829D-01 -0.682971D-01 - 13 -0.280390D-01 -0.781313D-01 -0.896950D-02 0.521895D-02 -0.113550D+00 - 14 0.273946D-02 -0.589155D-02 -0.151114D+00 0.979673D-01 -0.768247D-01 - 15 -0.778471D-01 0.183741D-02 0.918238D-01 -0.208342D+00 0.177117D-02 - 16 0.158529D-03 -0.466460D-03 0.108509D-02 0.528210D-04 -0.866128D-01 - 17 0.228847D-03 0.954245D-03 -0.131474D-02 0.582099D-03 0.806791D-01 - 18 -0.999902D-04 -0.181311D-04 -0.173728D-03 0.242901D-03 0.176380D-01 - 19 -0.166356D-04 0.197069D-02 0.286869D-03 -0.728549D-03 0.371287D-01 - 20 -0.402630D-03 0.375986D-03 0.824959D-04 0.286474D-03 -0.553085D-01 - 21 0.969730D-03 0.375602D-03 0.573318D-03 -0.605729D-03 -0.106182D-01 - 22 0.128392D-02 -0.236239D-03 0.106742D-02 -0.269040D-04 -0.482851D-01 - 23 0.140070D-02 -0.261632D-03 0.182107D-02 0.163266D-02 0.339662D-01 - 24 0.507884D-03 -0.396016D-03 -0.156243D-03 0.688145D-03 0.568928D-01 - 25 -0.153903D-02 -0.888903D-03 -0.546835D-02 0.163756D-02 -0.292206D-01 - 26 -0.152433D-02 -0.402704D-02 -0.634870D-02 0.313748D-02 -0.931658D-02 - 27 0.489233D-03 -0.250653D-03 -0.938612D-03 0.213240D-02 0.625512D-02 - 28 0.146105D-03 -0.448799D-03 -0.122891D-02 0.122843D-02 0.454586D-02 - 29 -0.924746D-04 -0.897618D-03 0.619896D-03 -0.636274D-03 -0.287877D-02 - 30 -0.211855D-03 0.489900D-03 0.160646D-03 -0.879358D-03 -0.156178D-02 - 31 -0.155804D-04 -0.164360D-03 -0.114303D-03 0.167111D-03 0.275103D-02 - 32 0.217884D-04 -0.258685D-03 0.673378D-03 -0.299605D-03 -0.493760D-02 - 33 0.118067D-03 0.298566D-03 -0.168305D-04 0.122313D-03 -0.164000D-02 - 34 -0.264670D-03 -0.334103D-03 -0.103959D-03 -0.451902D-03 0.372420D-02 - 35 -0.801752D-04 -0.321468D-03 0.293589D-03 -0.382795D-03 -0.365592D-02 - 36 0.117655D-03 0.127274D-03 -0.227420D-03 0.415152D-03 -0.453181D-03 - 11 12 13 14 15 - 11 0.528885D+00 - 12 0.179561D-01 0.615046D+00 - 13 -0.834680D-01 0.295521D-02 0.563834D+00 - 14 -0.177415D+00 -0.173301D-02 0.528596D-01 0.606879D+00 - 15 -0.317790D-02 -0.814847D-01 -0.175182D-02 0.657094D-03 0.542629D+00 - 16 0.345232D-01 -0.132243D-01 0.152448D-02 -0.501030D-02 -0.822467D-03 - 17 -0.233688D-01 0.133976D-01 -0.400865D-02 0.499154D-02 -0.190741D-02 - 18 -0.604690D-02 0.748393D-02 -0.419460D-03 0.104257D-02 0.155603D-03 - 19 -0.225179D-01 0.128158D-01 -0.227554D-01 0.715502D-02 -0.370982D-02 - 20 -0.197449D-01 -0.956368D-02 -0.864232D-02 0.622615D-02 -0.248089D-02 - 21 0.364652D-02 -0.349068D-01 -0.828252D-03 -0.309528D-03 -0.152599D-02 - 22 0.445498D-01 0.684689D-01 0.561910D-02 -0.108150D-01 -0.161265D-01 - 23 -0.155186D+00 -0.131734D+00 0.129500D-01 -0.123031D-01 -0.217451D-01 - 24 -0.132340D+00 -0.209817D+00 0.142279D-02 0.132312D-02 -0.231411D-02 - 25 -0.268720D-02 -0.595015D-02 0.625867D-03 -0.625305D-02 0.194823D-01 - 26 -0.109640D+00 0.115510D+00 0.525177D-02 -0.872313D-02 0.259230D-01 - 27 0.119452D+00 -0.279508D+00 -0.160443D-02 -0.245302D-02 -0.130097D-02 - 28 -0.125519D-02 0.576804D-03 -0.999682D-03 0.432366D-02 -0.133350D-02 - 29 0.165502D-02 -0.109803D-02 0.131302D-02 -0.248037D-02 0.123289D-02 - 30 0.322805D-03 -0.601855D-03 -0.102905D-02 0.591125D-03 0.173616D-02 - 31 0.363385D-03 0.130463D-02 0.814426D-03 0.575133D-03 -0.178036D-03 - 32 0.120278D-02 -0.101331D-02 0.593068D-03 -0.310399D-02 0.154917D-03 - 33 0.109242D-02 -0.542364D-03 0.191338D-03 -0.919592D-03 -0.943024D-03 - 34 -0.127174D-02 0.171543D-02 -0.617022D-03 0.244523D-02 0.223697D-02 - 35 0.103179D-02 -0.168713D-02 0.134508D-03 -0.108089D-02 0.876454D-03 - 36 0.445468D-03 0.957816D-03 0.420555D-03 -0.183257D-03 -0.113714D-02 - 16 17 18 19 20 - 16 0.362558D+00 - 17 0.220023D+00 0.362414D+00 - 18 0.594938D-01 -0.596637D-01 0.566752D+00 - 19 0.563402D-01 -0.705077D-01 -0.167793D-01 -0.314597D-01 - 20 -0.356746D-01 0.123210D-01 0.805120D-02 0.621075D-01 0.275494D-01 - 21 0.665143D-02 -0.585649D-02 -0.227210D-01 0.525076D-02 0.322286D-02 - 22 0.352856D-02 -0.466209D-02 -0.181861D-02 -0.105271D-01 0.142719D-01 - 23 -0.328648D-03 0.657173D-03 0.876535D-03 0.197018D-02 -0.386608D-02 - 24 0.251609D-02 -0.227581D-02 -0.520427D-03 -0.422276D-02 0.497870D-02 - 25 0.445091D-02 -0.467701D-02 -0.123804D-02 -0.743828D-02 0.127166D-01 - 26 -0.116793D-02 0.986995D-03 0.409738D-03 0.164996D-02 -0.394478D-02 - 27 -0.175960D-03 -0.265703D-03 0.634934D-03 0.476490D-03 0.219625D-03 - 28 -0.683793D-01 -0.925498D-01 0.406469D-01 -0.472435D-02 0.120863D-01 - 29 -0.101587D+00 -0.239483D+00 0.116325D+00 0.181413D-02 -0.110350D-01 - 30 0.417349D-01 0.110732D+00 -0.108191D+00 0.161384D-02 -0.389349D-02 - 31 -0.234855D+00 -0.112497D+00 -0.106067D+00 -0.118898D-01 -0.141247D-02 - 32 -0.100656D+00 -0.773713D-01 -0.399073D-01 0.136669D-01 -0.601116D-03 - 33 -0.100115D+00 -0.427348D-01 -0.992760D-01 0.422832D-02 -0.454841D-03 - 34 -0.357542D-01 -0.125899D-01 0.976642D-02 -0.763902D-02 0.448605D-02 - 35 -0.138112D-01 -0.376149D-01 -0.205657D-01 0.675065D-02 -0.520134D-02 - 36 0.310308D-02 -0.124243D-01 -0.343546D+00 -0.311223D-04 -0.506317D-04 - 21 22 23 24 25 - 21 0.600431D-01 - 22 0.126354D-01 0.516784D-01 - 23 -0.317448D-02 -0.407836D-01 0.162544D+00 - 24 0.263444D-02 -0.615137D-01 0.144008D+00 0.221268D+00 - 25 -0.151079D-01 0.682972D-04 -0.436177D-02 0.652961D-02 0.333529D-01 - 26 0.370510D-02 -0.583094D-03 0.118180D-01 -0.174785D-01 0.717439D-02 - 27 -0.219836D-02 -0.131613D-02 0.116282D-01 -0.148484D-01 -0.402859D-02 - 28 -0.438334D-02 -0.613271D-03 0.101448D-03 -0.296548D-03 -0.897949D-03 - 29 0.410722D-02 0.438097D-03 -0.747037D-04 0.221365D-03 0.214611D-03 - 30 0.587564D-03 0.183538D-03 -0.170587D-03 0.164014D-03 0.280664D-03 - 31 -0.391534D-02 -0.888449D-03 0.253238D-03 -0.211009D-03 -0.388334D-03 - 32 0.374233D-02 0.876607D-03 -0.155580D-03 0.221509D-03 0.811027D-03 - 33 0.643250D-03 0.240301D-03 -0.690592D-04 0.153899D-03 0.161984D-03 - 34 0.956058D-02 -0.626616D-03 -0.137861D-03 -0.478629D-03 -0.376129D-03 - 35 -0.956642D-02 0.498928D-03 0.192063D-04 0.428205D-03 0.480428D-03 - 36 -0.259847D-02 -0.346918D-03 0.370575D-04 0.577448D-04 0.424295D-03 - 26 27 28 29 30 - 26 0.113518D+00 - 27 -0.127685D+00 0.293439D+00 - 28 0.144605D-03 0.225005D-03 0.749489D-01 - 29 0.254508D-04 -0.192923D-03 0.100831D+00 0.249654D+00 - 30 -0.118776D-03 0.198549D-04 -0.477949D-01 -0.120599D+00 0.109251D+00 - 31 0.977402D-04 0.437198D-04 -0.427619D-02 -0.525225D-03 -0.427350D-02 - 32 -0.120480D-03 -0.433235D-04 -0.200840D-01 -0.495100D-02 -0.118698D-01 - 33 -0.164508D-03 0.216163D-04 0.118896D-01 0.470268D-02 0.756865D-02 - 34 0.300427D-03 -0.210803D-03 0.871229D-03 0.156568D-02 0.936485D-02 - 35 -0.191874D-03 0.234547D-03 -0.728625D-03 0.508101D-02 0.254610D-01 - 36 -0.181612D-03 0.107465D-03 -0.516760D-03 -0.371926D-02 -0.898448D-02 - 31 32 33 34 35 - 31 0.245040D+00 - 32 0.111811D+00 0.823126D-01 - 33 0.110151D+00 0.486370D-01 0.985632D-01 - 34 0.438939D-02 -0.167049D-02 -0.252519D-01 0.362765D-01 - 35 0.158760D-02 0.601893D-03 -0.105900D-01 0.862265D-02 0.368683D-01 - 36 0.299147D-02 0.193097D-03 -0.710265D-02 -0.482103D-02 0.159433D-01 - 36 - 36 0.361271D+00 - Cartesian forces in FCRed: - I= 1 X= -3.591106735890D-04 Y= 1.430632962767D-04 Z= 3.839806556627D-05 - I= 2 X= 1.601053139486D-04 Y= -1.739423234897D-04 Z= 2.434767851756D-04 - I= 3 X= -3.525623313557D-04 Y= 9.731773372488D-05 Z= -3.444131215815D-04 - I= 4 X= 2.619278025476D-03 Y= 4.211589487670D-03 Z= 4.895170896922D-03 - I= 5 X= 5.716739504710D-04 Y= 3.802831649304D-04 Z= -3.609630598957D-06 - I= 6 X= 1.122451604141D-02 Y= -3.035180012487D-03 Z= 2.083506673402D-03 - I= 7 X= -1.358855543893D-02 Y= -1.929339948070D-03 Z= -6.687096141969D-03 - I= 8 X= -1.956644674395D-04 Y= 5.684112245468D-05 Z= 3.269145661866D-05 - I= 9 X= 3.673210300817D-05 Y= 2.011264582216D-04 Z= -4.278168107712D-04 - I= 10 X= 2.575715107143D-05 Y= 7.567353628443D-05 Z= 1.616794663188D-04 - I= 11 X= -2.257317778595D-04 Y= 1.369247927468D-04 Z= -1.662642007427D-05 - I= 12 X= 8.356210397617D-05 Y= -1.643573088061D-04 Z= 2.463878118997D-05 - Cartesian force constants in FCRed: - 1 2 3 4 5 - 1 0.108854D+00 - 2 -0.592728D-01 0.208337D+00 - 3 -0.655246D-01 0.152035D+00 0.256607D+00 - 4 -0.425080D-01 0.375292D-01 0.256784D-01 0.383014D+00 - 5 0.500723D-01 -0.128225D-01 -0.148188D-01 -0.729414D-01 0.908841D-01 - 6 0.381778D-01 -0.172661D-01 0.383580D-02 0.469333D-01 -0.105639D-01 - 7 0.107334D-01 -0.144962D-02 0.137540D-01 -0.213255D-01 0.366668D-01 - 8 0.805922D-03 0.229905D-01 -0.172117D-01 0.260693D-01 -0.565022D-02 - 9 0.123106D-01 -0.491202D-03 -0.833805D-01 -0.368455D-01 0.261640D-01 - 10 0.934647D-02 0.109637D-01 0.476590D-02 -0.484212D-01 -0.275489D-01 - 11 -0.105910D-01 -0.320467D-01 -0.171753D-01 -0.104745D-02 0.696831D-02 - 12 -0.104787D-01 -0.404961D-01 -0.989265D-02 -0.830314D-02 -0.395135D-02 - 13 -0.844332D-01 0.176977D-01 0.234631D-01 -0.271931D+00 0.142888D-01 - 14 0.224834D-01 -0.181915D+00 -0.987222D-01 0.149525D-01 -0.799602D-01 - 15 0.265509D-01 -0.941088D-01 -0.169626D+00 -0.279567D-01 0.275209D-02 - 16 -0.298545D-02 0.131658D-02 0.626967D-03 0.650679D-03 0.128745D-02 - 17 -0.325065D-03 -0.115319D-02 0.187552D-03 0.160720D-03 -0.106483D-02 - 18 -0.913674D-03 0.320940D-04 -0.915403D-03 -0.291254D-03 -0.380076D-03 - 19 0.161687D-02 0.320219D-03 0.110298D-02 -0.622943D-03 -0.269584D-02 - 20 0.540722D-03 0.254563D-03 0.872959D-04 -0.554717D-02 -0.204033D-02 - 21 0.195779D-03 -0.237360D-03 -0.321729D-03 0.183528D-03 0.146935D-03 - 22 -0.767813D-03 -0.625750D-02 -0.166333D-02 0.105016D-02 0.139849D-02 - 23 -0.313730D-02 -0.653624D-02 -0.268908D-02 -0.230231D-03 0.126201D-02 - 24 0.117720D-03 0.577297D-03 0.202595D-02 -0.360358D-03 0.493249D-03 - 25 -0.127053D-03 0.994988D-03 -0.652624D-03 0.839190D-03 0.105534D-02 - 26 0.285345D-03 0.169785D-02 -0.153251D-02 0.190411D-03 0.922493D-03 - 27 0.158383D-04 0.177904D-03 0.101130D-02 0.570395D-03 -0.133694D-03 - 28 0.134056D-03 -0.808880D-03 -0.387708D-03 -0.160525D-03 -0.831467D-03 - 29 -0.480467D-03 0.434911D-03 -0.251726D-03 0.192355D-03 0.553993D-03 - 30 0.701538D-03 -0.590634D-03 -0.459147D-03 0.290048D-03 -0.255997D-04 - 31 -0.155591D-03 0.329799D-04 0.223804D-05 -0.377102D-03 -0.172018D-03 - 32 -0.474508D-03 0.843903D-03 0.162742D-03 0.322709D-03 0.668879D-03 - 33 -0.313250D-03 0.265179D-03 0.673079D-03 0.159002D-03 0.252304D-03 - 34 0.292720D-03 -0.106649D-02 -0.116532D-02 -0.206993D-03 -0.579608D-03 - 35 0.934489D-04 -0.850645D-04 -0.713560D-04 0.349051D-03 0.278242D-03 - 36 -0.840024D-03 0.102673D-03 0.442081D-03 -0.576446D-04 0.648283D-04 - 6 7 8 9 10 - 6 0.870289D-01 - 7 -0.512601D-01 0.837008D-01 - 8 0.257209D-01 -0.116292D-01 0.160288D+00 - 9 -0.240572D-01 0.166256D-01 -0.143968D+00 0.329547D+00 - 10 -0.556463D-02 0.559072D-02 -0.180039D-02 0.811894D-03 0.263003D+00 - 11 -0.182028D-03 -0.132602D-01 -0.223408D-01 0.160076D-01 0.566623D-01 - 12 0.914888D-02 0.184166D-01 0.444136D-01 -0.158829D-01 -0.682971D-01 - 13 -0.280390D-01 -0.781313D-01 -0.896950D-02 0.521895D-02 -0.113550D+00 - 14 0.273946D-02 -0.589155D-02 -0.151114D+00 0.979673D-01 -0.768247D-01 - 15 -0.778471D-01 0.183741D-02 0.918238D-01 -0.208342D+00 0.177117D-02 - 16 0.158529D-03 -0.466460D-03 0.108509D-02 0.528210D-04 -0.866128D-01 - 17 0.228847D-03 0.954245D-03 -0.131474D-02 0.582099D-03 0.806791D-01 - 18 -0.999902D-04 -0.181311D-04 -0.173728D-03 0.242901D-03 0.176380D-01 - 19 -0.166356D-04 0.197069D-02 0.286869D-03 -0.728549D-03 0.371287D-01 - 20 -0.402630D-03 0.375986D-03 0.824959D-04 0.286474D-03 -0.553085D-01 - 21 0.969730D-03 0.375602D-03 0.573318D-03 -0.605729D-03 -0.106182D-01 - 22 0.128392D-02 -0.236239D-03 0.106742D-02 -0.269040D-04 -0.482851D-01 - 23 0.140070D-02 -0.261632D-03 0.182107D-02 0.163266D-02 0.339662D-01 - 24 0.507884D-03 -0.396016D-03 -0.156243D-03 0.688145D-03 0.568928D-01 - 25 -0.153903D-02 -0.888903D-03 -0.546835D-02 0.163756D-02 -0.292206D-01 - 26 -0.152433D-02 -0.402704D-02 -0.634870D-02 0.313748D-02 -0.931658D-02 - 27 0.489233D-03 -0.250653D-03 -0.938612D-03 0.213240D-02 0.625512D-02 - 28 0.146105D-03 -0.448799D-03 -0.122891D-02 0.122843D-02 0.454586D-02 - 29 -0.924746D-04 -0.897618D-03 0.619896D-03 -0.636274D-03 -0.287877D-02 - 30 -0.211855D-03 0.489900D-03 0.160646D-03 -0.879358D-03 -0.156178D-02 - 31 -0.155804D-04 -0.164360D-03 -0.114303D-03 0.167111D-03 0.275103D-02 - 32 0.217884D-04 -0.258685D-03 0.673378D-03 -0.299605D-03 -0.493760D-02 - 33 0.118067D-03 0.298566D-03 -0.168305D-04 0.122313D-03 -0.164000D-02 - 34 -0.264670D-03 -0.334103D-03 -0.103959D-03 -0.451902D-03 0.372420D-02 - 35 -0.801752D-04 -0.321468D-03 0.293589D-03 -0.382795D-03 -0.365592D-02 - 36 0.117655D-03 0.127274D-03 -0.227420D-03 0.415152D-03 -0.453181D-03 - 11 12 13 14 15 - 11 0.528885D+00 - 12 0.179561D-01 0.615046D+00 - 13 -0.834680D-01 0.295521D-02 0.563834D+00 - 14 -0.177415D+00 -0.173301D-02 0.528596D-01 0.606879D+00 - 15 -0.317790D-02 -0.814847D-01 -0.175182D-02 0.657094D-03 0.542629D+00 - 16 0.345232D-01 -0.132243D-01 0.152448D-02 -0.501030D-02 -0.822467D-03 - 17 -0.233688D-01 0.133976D-01 -0.400865D-02 0.499154D-02 -0.190741D-02 - 18 -0.604690D-02 0.748393D-02 -0.419460D-03 0.104257D-02 0.155603D-03 - 19 -0.225179D-01 0.128158D-01 -0.227554D-01 0.715502D-02 -0.370982D-02 - 20 -0.197449D-01 -0.956368D-02 -0.864232D-02 0.622615D-02 -0.248089D-02 - 21 0.364652D-02 -0.349068D-01 -0.828252D-03 -0.309528D-03 -0.152599D-02 - 22 0.445498D-01 0.684689D-01 0.561910D-02 -0.108150D-01 -0.161265D-01 - 23 -0.155186D+00 -0.131734D+00 0.129500D-01 -0.123031D-01 -0.217451D-01 - 24 -0.132340D+00 -0.209817D+00 0.142279D-02 0.132312D-02 -0.231411D-02 - 25 -0.268720D-02 -0.595015D-02 0.625867D-03 -0.625305D-02 0.194823D-01 - 26 -0.109640D+00 0.115510D+00 0.525177D-02 -0.872313D-02 0.259230D-01 - 27 0.119452D+00 -0.279508D+00 -0.160443D-02 -0.245302D-02 -0.130097D-02 - 28 -0.125519D-02 0.576804D-03 -0.999682D-03 0.432366D-02 -0.133350D-02 - 29 0.165502D-02 -0.109803D-02 0.131302D-02 -0.248037D-02 0.123289D-02 - 30 0.322805D-03 -0.601855D-03 -0.102905D-02 0.591125D-03 0.173616D-02 - 31 0.363385D-03 0.130463D-02 0.814426D-03 0.575133D-03 -0.178036D-03 - 32 0.120278D-02 -0.101331D-02 0.593068D-03 -0.310399D-02 0.154917D-03 - 33 0.109242D-02 -0.542364D-03 0.191338D-03 -0.919592D-03 -0.943024D-03 - 34 -0.127174D-02 0.171543D-02 -0.617022D-03 0.244523D-02 0.223697D-02 - 35 0.103179D-02 -0.168713D-02 0.134508D-03 -0.108089D-02 0.876454D-03 - 36 0.445468D-03 0.957816D-03 0.420555D-03 -0.183257D-03 -0.113714D-02 - 16 17 18 19 20 - 16 0.362558D+00 - 17 0.220023D+00 0.362414D+00 - 18 0.594938D-01 -0.596637D-01 0.566752D+00 - 19 0.563402D-01 -0.705077D-01 -0.167793D-01 -0.314597D-01 - 20 -0.356746D-01 0.123210D-01 0.805120D-02 0.621075D-01 0.275494D-01 - 21 0.665143D-02 -0.585649D-02 -0.227210D-01 0.525076D-02 0.322286D-02 - 22 0.352856D-02 -0.466209D-02 -0.181861D-02 -0.105271D-01 0.142719D-01 - 23 -0.328648D-03 0.657173D-03 0.876535D-03 0.197018D-02 -0.386608D-02 - 24 0.251609D-02 -0.227581D-02 -0.520427D-03 -0.422276D-02 0.497870D-02 - 25 0.445091D-02 -0.467701D-02 -0.123804D-02 -0.743828D-02 0.127166D-01 - 26 -0.116793D-02 0.986995D-03 0.409738D-03 0.164996D-02 -0.394478D-02 - 27 -0.175960D-03 -0.265703D-03 0.634934D-03 0.476490D-03 0.219625D-03 - 28 -0.683793D-01 -0.925498D-01 0.406469D-01 -0.472435D-02 0.120863D-01 - 29 -0.101587D+00 -0.239483D+00 0.116325D+00 0.181413D-02 -0.110350D-01 - 30 0.417349D-01 0.110732D+00 -0.108191D+00 0.161384D-02 -0.389349D-02 - 31 -0.234855D+00 -0.112497D+00 -0.106067D+00 -0.118898D-01 -0.141247D-02 - 32 -0.100656D+00 -0.773713D-01 -0.399073D-01 0.136669D-01 -0.601116D-03 - 33 -0.100115D+00 -0.427348D-01 -0.992760D-01 0.422832D-02 -0.454841D-03 - 34 -0.357542D-01 -0.125899D-01 0.976642D-02 -0.763902D-02 0.448605D-02 - 35 -0.138112D-01 -0.376149D-01 -0.205657D-01 0.675065D-02 -0.520134D-02 - 36 0.310308D-02 -0.124243D-01 -0.343546D+00 -0.311223D-04 -0.506317D-04 - 21 22 23 24 25 - 21 0.600431D-01 - 22 0.126354D-01 0.516784D-01 - 23 -0.317448D-02 -0.407836D-01 0.162544D+00 - 24 0.263444D-02 -0.615137D-01 0.144008D+00 0.221268D+00 - 25 -0.151079D-01 0.682972D-04 -0.436177D-02 0.652961D-02 0.333529D-01 - 26 0.370510D-02 -0.583094D-03 0.118180D-01 -0.174785D-01 0.717439D-02 - 27 -0.219836D-02 -0.131613D-02 0.116282D-01 -0.148484D-01 -0.402859D-02 - 28 -0.438334D-02 -0.613271D-03 0.101448D-03 -0.296548D-03 -0.897949D-03 - 29 0.410722D-02 0.438097D-03 -0.747037D-04 0.221365D-03 0.214611D-03 - 30 0.587564D-03 0.183538D-03 -0.170587D-03 0.164014D-03 0.280664D-03 - 31 -0.391534D-02 -0.888449D-03 0.253238D-03 -0.211009D-03 -0.388334D-03 - 32 0.374233D-02 0.876607D-03 -0.155580D-03 0.221509D-03 0.811027D-03 - 33 0.643250D-03 0.240301D-03 -0.690592D-04 0.153899D-03 0.161984D-03 - 34 0.956058D-02 -0.626616D-03 -0.137861D-03 -0.478629D-03 -0.376129D-03 - 35 -0.956642D-02 0.498928D-03 0.192063D-04 0.428205D-03 0.480428D-03 - 36 -0.259847D-02 -0.346918D-03 0.370575D-04 0.577448D-04 0.424295D-03 - 26 27 28 29 30 - 26 0.113518D+00 - 27 -0.127685D+00 0.293439D+00 - 28 0.144605D-03 0.225005D-03 0.749489D-01 - 29 0.254508D-04 -0.192923D-03 0.100831D+00 0.249654D+00 - 30 -0.118776D-03 0.198549D-04 -0.477949D-01 -0.120599D+00 0.109251D+00 - 31 0.977402D-04 0.437198D-04 -0.427619D-02 -0.525225D-03 -0.427350D-02 - 32 -0.120480D-03 -0.433235D-04 -0.200840D-01 -0.495100D-02 -0.118698D-01 - 33 -0.164508D-03 0.216163D-04 0.118896D-01 0.470268D-02 0.756865D-02 - 34 0.300427D-03 -0.210803D-03 0.871229D-03 0.156568D-02 0.936485D-02 - 35 -0.191874D-03 0.234547D-03 -0.728625D-03 0.508101D-02 0.254610D-01 - 36 -0.181612D-03 0.107465D-03 -0.516760D-03 -0.371926D-02 -0.898448D-02 - 31 32 33 34 35 - 31 0.245040D+00 - 32 0.111811D+00 0.823126D-01 - 33 0.110151D+00 0.486370D-01 0.985632D-01 - 34 0.438939D-02 -0.167049D-02 -0.252519D-01 0.362765D-01 - 35 0.158760D-02 0.601893D-03 -0.105900D-01 0.862265D-02 0.368683D-01 - 36 0.299147D-02 0.193097D-03 -0.710265D-02 -0.482103D-02 0.159433D-01 - 36 - 36 0.361271D+00 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal forces: - 1 - 1 -0.216358D-03 - 2 -0.226933D-03 - 3 -0.366866D-03 - 4 -0.378590D-03 - 5 -0.143164D-02 - 6 0.108092D-03 - 7 0.472695D-03 - 8 0.965235D-02 - 9 0.264423D-05 - 10 -0.138234D-03 - 11 -0.132101D-04 - 12 0.870319D-03 - 13 -0.227797D-03 - 14 -0.212119D-03 - 15 -0.235050D-03 - 16 -0.236707D-03 - 17 0.966884D-04 - 18 -0.220544D-03 - 19 -0.143137D-03 - 20 0.259951D-03 - 21 -0.402108D-03 - 22 0.312532D-04 - 23 0.413621D-03 - 24 -0.102332D-03 - 25 -0.435269D-03 - 26 0.394395D-03 - 27 0.114491D-04 - 28 0.511460D-04 - 29 0.498697D-04 - 30 0.180540D-01 - 31 -0.191647D-03 - 32 -0.113933D-03 - 33 0.884168D-04 - 34 -0.301740D-03 - 35 -0.224026D-03 - 36 -0.216763D-04 - 37 -0.794027D-04 - 38 -0.168856D-05 - 39 0.200661D-03 - 40 -0.123683D-03 - 41 -0.468462D-04 - 42 -0.196101D-03 - 43 -0.301395D-03 - 44 -0.836252D-04 - 45 -0.131815D-03 - Internal force constants: - 1 2 3 4 5 - 1 0.412062D+00 - 2 0.561389D-01 0.407302D+00 - 3 0.558916D-01 0.557948D-01 0.413122D+00 - 4 0.268501D-01 0.291874D-01 0.273870D-01 0.327866D+00 - 5 -0.756411D-04 -0.133918D-02 0.378065D-03 0.582752D-02 0.830645D-01 - 6 0.575826D-03 0.675419D-03 0.927134D-03 0.813705D-03 0.162638D-02 - 7 0.815736D-03 0.686428D-03 0.574402D-03 0.108181D-02 0.102856D-02 - 8 0.469124D-03 0.612506D-03 0.123416D-02 -0.865705D-03 0.103956D+00 - 9 0.307414D-03 -0.645605D-04 -0.208138D-03 -0.585527D-03 -0.113582D-02 - 10 -0.677737D-03 0.162631D-03 -0.321991D-04 0.446559D-04 0.534766D-03 - 11 0.647576D-03 -0.359252D-04 -0.457913D-03 -0.418240D-03 -0.716811D-03 - 12 -0.296859D-02 0.598681D-02 -0.106187D-02 0.126347D-01 0.200052D-01 - 13 0.896095D-02 -0.166336D-02 -0.265920D-02 0.637367D-02 -0.999999D-02 - 14 -0.231730D-02 -0.152336D-02 0.852734D-02 0.761201D-02 -0.773175D-02 - 15 -0.262366D-02 -0.145449D-02 0.107241D-02 -0.101909D-01 -0.346741D-03 - 16 0.136121D-02 -0.167064D-02 -0.328090D-02 -0.925974D-02 -0.596021D-03 - 17 -0.286135D-02 0.715090D-03 -0.278348D-02 -0.727382D-02 0.881972D-03 - 18 0.228250D-01 0.241958D-01 0.646151D-02 -0.228393D-01 -0.218458D-02 - 19 0.215256D-01 0.564995D-02 0.213154D-01 -0.211572D-01 -0.221010D-03 - 20 0.151072D-01 -0.297147D-01 -0.294823D-01 0.223003D-01 0.114586D-02 - 21 0.664274D-02 0.239735D-01 0.216034D-01 -0.222702D-01 -0.757482D-03 - 22 -0.323034D-01 0.981586D-02 -0.320362D-01 0.170893D-01 0.361480D-02 - 23 -0.295044D-01 -0.297275D-01 0.162488D-01 0.214815D-01 -0.185436D-02 - 24 0.782557D-03 -0.137149D-04 0.325979D-02 -0.578894D-03 -0.277871D-02 - 25 0.656031D-03 0.564397D-03 0.639828D-03 -0.109130D-02 -0.488102D-02 - 26 0.168645D-02 0.312102D-03 -0.322876D-03 -0.249713D-03 -0.420982D-02 - 27 -0.112544D-02 -0.326079D-04 -0.117717D-02 0.716691D-03 0.274948D-02 - 28 0.384202D-03 -0.366690D-03 -0.134041D-02 0.384661D-03 0.331230D-02 - 29 -0.157370D-02 -0.253178D-03 -0.166328D-03 0.340029D-03 0.284722D-02 - 30 0.695529D-03 -0.164642D-02 0.937941D-03 0.663214D-02 0.278775D-01 - 31 0.527327D-04 0.168885D-01 -0.174838D-01 -0.213581D-02 -0.803412D-04 - 32 -0.174791D-01 -0.874274D-04 0.176572D-01 -0.527377D-03 -0.614426D-03 - 33 0.176181D-01 -0.167329D-01 0.676126D-03 0.924257D-03 -0.851406D-03 - 34 0.302292D-03 0.159873D-01 -0.167760D-01 -0.636567D-03 -0.618359D-02 - 35 -0.172295D-01 -0.988572D-03 0.183650D-01 0.971868D-03 -0.671767D-02 - 36 0.178676D-01 -0.176341D-01 0.138395D-02 0.242350D-02 -0.695465D-02 - 37 -0.119152D-02 0.175783D-01 -0.177263D-01 -0.207531D-02 0.682041D-02 - 38 -0.187233D-01 0.602375D-03 0.174147D-01 -0.466873D-03 0.628633D-02 - 39 0.163738D-01 -0.160431D-01 0.433580D-03 0.984762D-03 0.604935D-02 - 40 -0.393995D-02 -0.233119D-03 0.402830D-02 0.113836D-02 0.146137D-02 - 41 0.361335D-02 0.264770D-03 0.906573D-03 0.101274D-01 0.218127D-03 - 42 -0.462734D-03 -0.636874D-03 -0.366734D-02 -0.939297D-02 0.736088D-03 - 43 -0.810949D-03 0.176898D-03 0.209626D-03 0.221517D-03 -0.690517D-03 - 44 -0.179240D-03 -0.204389D-04 -0.196574D-03 0.141403D-03 -0.454357D-03 - 45 0.562959D-03 -0.109144D-03 -0.134755D-03 0.324354D-03 0.242551D-03 - 6 7 8 9 10 - 6 0.356492D+00 - 7 0.700491D-03 0.359746D+00 - 8 0.453608D-03 -0.365761D-03 0.452656D-01 - 9 -0.135152D-04 -0.138858D-03 0.117673D-03 0.362083D+00 - 10 0.128055D-03 -0.400895D-04 0.153520D-02 0.342823D-03 0.357701D+00 - 11 -0.173241D-03 0.197755D-03 0.389308D-03 0.450399D-03 0.433514D-03 - 12 -0.350189D-02 -0.327785D-02 0.695185D-02 -0.257570D-02 -0.222836D-03 - 13 0.699379D-02 -0.455756D-02 -0.336599D-03 0.454757D-03 -0.114969D-03 - 14 -0.463502D-02 0.685676D-02 0.115140D-02 0.633986D-03 0.109438D-03 - 15 -0.137467D-02 -0.163085D-03 -0.423152D-02 0.850811D-03 0.243616D-03 - 16 -0.101396D-03 -0.129215D-02 -0.467250D-02 0.686067D-03 0.129235D-04 - 17 0.195894D-02 0.194632D-02 0.111471D-02 -0.201965D-03 -0.288953D-04 - 18 -0.993390D-03 0.390682D-03 -0.113753D-02 0.215712D-03 -0.251221D-04 - 19 -0.790266D-03 -0.776300D-03 -0.143312D-03 0.232066D-04 0.106334D-03 - 20 0.537549D-02 -0.250569D-02 0.117909D-02 -0.500732D-03 0.351425D-03 - 21 0.323964D-03 -0.115233D-02 -0.910719D-03 0.625978D-03 0.928990D-04 - 22 -0.182464D-02 -0.168827D-02 0.522318D-03 0.809776D-03 -0.447361D-03 - 23 -0.220074D-02 0.560505D-02 0.317858D-03 -0.110887D-02 -0.618953D-04 - 24 -0.161697D-04 -0.401755D-03 0.165637D-01 -0.297265D-02 -0.601148D-02 - 25 0.482643D-03 0.206427D-04 0.125236D-01 -0.552697D-02 -0.284635D-02 - 26 -0.646290D-03 0.753332D-03 0.159443D-01 -0.551199D-02 -0.593076D-02 - 27 -0.232966D-04 0.498830D-04 -0.113026D-01 0.683307D-02 0.739564D-02 - 28 0.617530D-04 -0.132025D-03 -0.111610D-01 0.727253D-02 -0.383851D-02 - 29 0.901275D-04 -0.195643D-03 -0.112476D-01 -0.354705D-02 0.735701D-02 - 30 0.132406D-02 -0.347510D-03 0.228809D-01 -0.288751D-02 0.208709D-02 - 31 0.154823D-02 -0.274266D-02 -0.432147D-03 0.497820D-03 -0.130515D-03 - 32 0.285735D-03 -0.277918D-03 -0.169813D-03 0.712306D-05 -0.340689D-04 - 33 0.271478D-02 -0.159905D-02 0.412633D-03 -0.578752D-03 0.203883D-03 - 34 0.163194D-02 0.170225D-02 0.729355D-03 0.751592D-03 -0.231702D-03 - 35 0.369448D-03 0.416700D-02 0.991689D-03 0.260895D-03 -0.135256D-03 - 36 0.279849D-02 0.284587D-02 0.157413D-02 -0.324980D-03 0.102696D-03 - 37 -0.289382D-02 -0.273076D-02 -0.141419D-02 0.151583D-03 -0.188286D-03 - 38 -0.415631D-02 -0.266016D-03 -0.115185D-02 -0.339115D-03 -0.918401D-04 - 39 -0.172727D-02 -0.158715D-02 -0.569408D-03 -0.924990D-03 0.146112D-03 - 40 -0.433350D-02 0.443346D-02 0.967542D-03 0.552342D-05 0.855276D-04 - 41 0.127307D-02 -0.269453D-02 0.212587D-02 -0.399544D-03 -0.438668D-04 - 42 0.278271D-02 -0.120572D-02 -0.153769D-02 0.219693D-03 0.637391D-04 - 43 0.125201D-03 -0.396277D-04 -0.307912D-03 0.261304D-03 0.438650D-02 - 44 -0.467071D-04 0.746273D-04 -0.361303D-03 -0.370949D-02 0.000000D+00 - 45 -0.636795D-04 -0.463898D-04 -0.116944D-04 0.495376D-02 -0.441868D-02 - 11 12 13 14 15 - 11 0.362055D+00 - 12 -0.109153D-02 0.111136D+00 - 13 0.633991D-03 -0.304418D-01 0.581506D-01 - 14 -0.217886D-03 -0.251662D-01 -0.129834D-01 0.567339D-01 - 15 0.213186D-03 -0.365814D-01 -0.124898D-01 0.154009D-01 0.306309D-01 - 16 0.582015D-03 -0.353779D-01 0.164786D-01 -0.145451D-01 0.567817D-02 - 17 -0.174169D-03 0.222087D-01 -0.217151D-01 -0.213179D-01 -0.335292D-02 - 18 0.446596D-03 -0.849402D-02 -0.145293D-02 0.394497D-02 0.425971D-02 - 19 0.314604D-03 0.341772D-03 -0.224704D-02 -0.263671D-02 0.182874D-02 - 20 -0.125107D-02 0.406136D-02 0.146485D-01 -0.948731D-02 -0.897461D-02 - 21 -0.123451D-03 -0.543395D-02 0.398760D-02 -0.261808D-02 0.432899D-03 - 22 0.371260D-03 0.109953D-01 -0.604354D-02 -0.597686D-02 -0.537864D-03 - 23 0.292201D-03 -0.255073D-02 -0.885597D-02 0.166478D-01 0.350703D-02 - 24 -0.566718D-02 0.363080D-02 -0.116590D-02 -0.122829D-02 -0.552984D-03 - 25 -0.564144D-02 -0.265870D-02 -0.253141D-03 -0.185227D-03 0.210409D-02 - 26 -0.337326D-02 0.876698D-03 -0.954747D-03 -0.348122D-03 0.428918D-03 - 27 -0.375121D-02 -0.167803D-03 0.628190D-03 0.474559D-03 -0.604357D-03 - 28 0.768672D-02 -0.212385D-03 0.391459D-03 0.417664D-03 -0.384380D-03 - 29 0.717122D-02 -0.967868D-03 0.749512D-03 0.423548D-03 -0.507690D-03 - 30 -0.239078D-02 0.326395D-01 -0.103844D-01 -0.434617D-02 -0.966447D-02 - 31 0.183444D-03 -0.262180D-02 0.174321D-02 -0.213005D-02 0.573515D-02 - 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39 0.160154D-01 -0.408140D-02 -0.383479D-02 0.244366D-01 - 40 -0.370572D-04 0.368428D-05 0.336902D-02 0.743849D-03 0.158361D-01 - 41 0.683264D-03 -0.152278D-04 -0.845789D-03 0.206684D-02 -0.618150D-02 - 42 0.981275D-04 0.744327D-03 -0.173796D-02 -0.586425D-03 -0.712837D-02 - 43 0.198510D-03 -0.449558D-04 -0.174108D-03 0.988285D-04 0.511265D-03 - 44 0.920856D-04 0.679292D-04 -0.126714D-03 -0.128979D-03 0.709939D-03 - 45 0.101032D-03 0.848208D-04 0.147242D-03 0.192899D-03 0.672448D-03 - 41 42 43 44 45 - 41 0.179937D-01 - 42 -0.938846D-02 0.175143D-01 - 43 0.193850D-03 0.351855D-03 0.152526D-01 - 44 0.159948D-03 0.515019D-03 -0.680948D-02 0.157457D-01 - 45 0.461125D-03 0.231534D-03 -0.677949D-02 -0.683445D-02 0.150684D-01 - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.412062D+00 - 2 0.561389D-01 0.407302D+00 - 3 0.558916D-01 0.557948D-01 0.413122D+00 - 4 0.268501D-01 0.291874D-01 0.273870D-01 0.327866D+00 - 5 -0.756411D-04 -0.133918D-02 0.378065D-03 0.582752D-02 0.830645D-01 - 6 0.575826D-03 0.675419D-03 0.927134D-03 0.813705D-03 0.162638D-02 - 7 0.815736D-03 0.686428D-03 0.574402D-03 0.108181D-02 0.102856D-02 - 8 0.469124D-03 0.612506D-03 0.123416D-02 -0.865705D-03 0.103956D+00 - 9 0.307414D-03 -0.645605D-04 -0.208138D-03 -0.585527D-03 -0.113582D-02 - 10 -0.677737D-03 0.162631D-03 -0.321991D-04 0.446559D-04 0.534766D-03 - 11 0.647576D-03 -0.359252D-04 -0.457913D-03 -0.418240D-03 -0.716811D-03 - 12 -0.296859D-02 0.598681D-02 -0.106187D-02 0.126347D-01 0.200052D-01 - 13 0.896095D-02 -0.166336D-02 -0.265920D-02 0.637367D-02 -0.999999D-02 - 14 -0.231730D-02 -0.152336D-02 0.852734D-02 0.761201D-02 -0.773175D-02 - 15 -0.262366D-02 -0.145449D-02 0.107241D-02 -0.101909D-01 -0.346741D-03 - 16 0.136121D-02 -0.167064D-02 -0.328090D-02 -0.925974D-02 -0.596021D-03 - 17 -0.286135D-02 0.715090D-03 -0.278348D-02 -0.727382D-02 0.881972D-03 - 18 0.228250D-01 0.241958D-01 0.646151D-02 -0.228393D-01 -0.218458D-02 - 19 0.215256D-01 0.564995D-02 0.213154D-01 -0.211572D-01 -0.221010D-03 - 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41 0.683264D-03 -0.152278D-04 -0.845789D-03 0.206684D-02 -0.618150D-02 - 42 0.981275D-04 0.744327D-03 -0.173796D-02 -0.586425D-03 -0.712837D-02 - 43 0.198510D-03 -0.449558D-04 -0.174108D-03 0.988285D-04 0.511265D-03 - 44 0.920856D-04 0.679292D-04 -0.126714D-03 -0.128979D-03 0.709939D-03 - 45 0.101032D-03 0.848208D-04 0.147242D-03 0.192899D-03 0.672448D-03 - 41 42 43 44 45 - 41 0.179937D-01 - 42 -0.938846D-02 0.175143D-01 - 43 0.193850D-03 0.351855D-03 0.152526D-01 - 44 0.159948D-03 0.515019D-03 -0.680948D-02 0.157457D-01 - 45 0.461125D-03 0.231534D-03 -0.677949D-02 -0.683445D-02 0.150684D-01 - Final forces over variables, Energy=-4.17384217D+02: - -2.16358149D-04-2.26933120D-04-3.66865590D-04-3.78589963D-04 - -1.43164192D-03 1.08091538D-04 4.72694948D-04 9.65235404D-03 - 2.64422612D-06-1.38233560D-04-1.32100946D-05 8.70319211D-04 - -2.27796601D-04-2.12119496D-04-2.35050400D-04-2.36707225D-04 - 9.66884197D-05-2.20543831D-04-1.43137419D-04 2.59951134D-04 - -4.02107989D-04 3.12531524D-05 4.13621042D-04-1.02332078D-04 - -4.35269468D-04 3.94394972D-04 1.14490781D-05 5.11460226D-05 - 4.98697452D-05 1.80539799D-02-1.91646650D-04-1.13932542D-04 - 8.84167806D-05-3.01739745D-04-2.24025636D-04-2.16763135D-05 - -7.94026729D-05-1.68856423D-06 2.00660758D-04-1.23683257D-04 - -4.68461897D-05-1.96101267D-04-3.01395082D-04-8.36252382D-05 - -1.31815452D-04 - Leave Link 716 at Sun Aug 18 23:16:10 2019, MaxMem= 671088640 cpu: 1.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.018053980 RMS 0.003069627 - Search for a saddle point. - Step number 1 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.05099 0.00035 0.00259 0.00425 0.02969 - Eigenvalues --- 0.03417 0.05383 0.05602 0.06120 0.07669 - Eigenvalues --- 0.08335 0.08632 0.08743 0.10193 0.10925 - Eigenvalues --- 0.11453 0.14308 0.20681 0.23759 0.25433 - Eigenvalues --- 0.27412 0.35698 0.35854 0.36030 0.36228 - Eigenvalues --- 0.36380 0.37469 0.38183 0.41368 0.55518 - Eigenvectors required to have negative eigenvalues: - R8 R5 A15 A13 A14 - 1 -0.74080 0.61570 0.09505 0.09455 0.08861 - A17 A16 A18 D6 D7 - 1 -0.07010 -0.06929 -0.06902 0.06375 -0.05922 - RFO step: Lambda0=1.233321201D-03 Lambda=-4.67444148D-03. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.990 - Iteration 1 RMS(Cart)= 0.07736614 RMS(Int)= 0.01505165 - Iteration 2 RMS(Cart)= 0.03516287 RMS(Int)= 0.00167137 - Iteration 3 RMS(Cart)= 0.00221094 RMS(Int)= 0.00027430 - Iteration 4 RMS(Cart)= 0.00002007 RMS(Int)= 0.00027386 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027386 - ITry= 1 IFail=0 DXMaxC= 2.66D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53712 -0.00022 0.00000 -0.00056 -0.00056 2.53656 - R2 2.53723 -0.00023 0.00000 0.00117 0.00117 2.53840 - R3 2.53636 -0.00037 0.00000 -0.00089 -0.00089 2.53547 - R4 2.81361 -0.00038 0.00000 -0.00590 -0.00590 2.80771 - R5 2.45931 -0.00143 0.00000 0.07558 0.07558 2.53489 - R6 2.05089 0.00011 0.00000 -0.00310 -0.00310 2.04779 - R7 2.04826 0.00047 0.00000 -0.00026 -0.00026 2.04800 - R8 2.61414 0.00965 0.00000 -0.11109 -0.11109 2.50305 - R9 2.04672 0.00000 0.00000 0.00259 0.00259 2.04931 - R10 2.04947 -0.00014 0.00000 -0.00063 -0.00063 2.04884 - R11 2.04625 -0.00001 0.00000 0.00213 0.00213 2.04838 - A1 1.84357 0.00087 0.00000 -0.05294 -0.05294 1.79063 - A2 1.94439 -0.00023 0.00000 0.02801 0.02727 1.97166 - A3 1.94868 -0.00021 0.00000 0.01368 0.01272 1.96141 - A4 1.88468 -0.00024 0.00000 -0.00853 -0.00810 1.87658 - A5 1.86082 -0.00024 0.00000 -0.01063 -0.01066 1.85016 - A6 1.97368 0.00010 0.00000 0.02191 0.02106 1.99475 - A7 1.86155 -0.00022 0.00000 0.00221 0.00223 1.86379 - A8 1.86685 -0.00014 0.00000 0.00087 0.00085 1.86770 - A9 1.95093 0.00026 0.00000 -0.00887 -0.00887 1.94207 - A10 1.86448 -0.00040 0.00000 -0.00243 -0.00244 1.86204 - A11 1.96511 0.00003 0.00000 0.00823 0.00824 1.97335 - A12 1.94884 0.00041 0.00000 0.00001 -0.00001 1.94884 - A13 1.79731 -0.00010 0.00000 0.00961 0.00952 1.80683 - A14 1.83041 -0.00044 0.00000 0.00883 0.00873 1.83914 - A15 1.79055 0.00039 0.00000 0.01906 0.01895 1.80950 - A16 2.00661 0.00001 0.00000 -0.01023 -0.01033 1.99628 - A17 1.99558 0.00005 0.00000 -0.01013 -0.01028 1.98531 - A18 2.00529 0.00005 0.00000 -0.00769 -0.00784 1.99744 - A19 2.61405 0.01805 0.00000 0.25736 0.25736 2.87140 - D1 -1.05402 -0.00019 0.00000 0.03047 0.03034 -1.02369 - D2 3.13403 -0.00011 0.00000 0.02814 0.02803 -3.12113 - D3 1.03661 0.00009 0.00000 0.02550 0.02538 1.06198 - D4 -3.09609 -0.00030 0.00000 0.05707 0.05743 -3.03867 - D5 1.09195 -0.00022 0.00000 0.05474 0.05512 1.14707 - D6 -1.00547 -0.00002 0.00000 0.05210 0.05247 -0.95300 - D7 0.96187 -0.00008 0.00000 -0.00565 -0.00590 0.95597 - D8 -1.13327 -0.00000 0.00000 -0.00798 -0.00821 -1.14148 - D9 3.05249 0.00020 0.00000 -0.01062 -0.01086 3.04164 - D10 0.68673 -0.00012 0.00000 -0.07390 -0.07385 0.61288 - D11 2.76876 -0.00005 0.00000 -0.07356 -0.07319 2.69556 - D12 -1.38850 -0.00020 0.00000 -0.05827 -0.05868 -1.44718 - D13 -1.18650 -0.00030 0.00000 -0.00533 -0.00538 -1.19188 - D14 2.99135 -0.00008 0.00000 -0.00192 -0.00187 2.98947 - D15 0.89047 -0.00013 0.00000 -0.00537 -0.00537 0.88510 - Item Value Threshold Converged? - Maximum Force 0.018054 0.000450 NO - RMS Force 0.003070 0.000300 NO - Maximum Displacement 0.266346 0.001800 NO - RMS Displacement 0.110741 0.001200 NO - Predicted change in Energy=-1.922228D-03 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:16:10 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.320709 -0.774647 -1.035331 - 2 9 0 -1.929207 0.354377 -0.148974 - 3 9 0 -0.520213 -0.678487 1.110985 - 4 6 0 0.256424 1.234258 0.007547 - 5 6 0 -0.629632 0.041822 -0.015684 - 6 6 0 2.536142 -0.100340 0.020973 - 7 1 0 1.477228 0.689443 0.117926 - 8 1 0 0.099078 1.861110 0.877367 - 9 1 0 0.252272 1.769851 -0.934601 - 10 1 0 2.245641 -0.983651 0.579003 - 11 1 0 3.353354 0.459073 0.462227 - 12 1 0 2.632743 -0.269760 -1.045292 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.155827 0.000000 - 3 F 2.157712 2.153966 0.000000 - 4 C 2.335888 2.361286 2.340797 0.000000 - 5 C 1.342287 1.343262 1.341715 1.485779 0.000000 - 6 C 3.119626 4.491658 3.296011 2.641675 3.169177 - 7 H 2.589621 3.433264 2.616710 1.341406 2.208195 - 8 H 3.283572 2.727189 2.624434 1.083646 2.153687 - 9 H 2.610157 2.716547 3.282608 1.083753 2.146683 - 10 H 3.039064 4.444055 2.833033 3.033589 3.110055 - 11 H 4.154935 5.318832 4.088943 3.224689 4.033197 - 12 H 2.996312 4.690876 3.841578 3.002904 3.435152 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.324559 0.000000 - 8 H 3.243451 1.961849 0.000000 - 9 H 3.102708 1.943093 1.820721 0.000000 - 10 H 1.084448 1.897971 3.576229 3.721060 0.000000 - 11 H 1.084197 1.921318 3.567683 3.644993 1.822668 - 12 H 1.083954 1.899569 3.828405 3.136703 1.815991 - 11 12 - 11 H 0.000000 - 12 H 1.822936 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.63D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.292355 -0.787196 -1.023326 - 2 9 0 -1.894522 0.335232 -0.117345 - 3 9 0 -0.468686 -0.695595 1.125217 - 4 6 0 0.289983 1.221559 0.016941 - 5 6 0 -0.592617 0.026442 0.001159 - 6 6 0 2.573790 -0.106023 0.002971 - 7 1 0 1.513584 0.680311 0.112961 - 8 1 0 0.140232 1.846325 0.889599 - 9 1 0 0.273895 1.758867 -0.924102 - 10 1 0 2.292111 -0.991249 0.562488 - 11 1 0 3.394057 0.455096 0.436319 - 12 1 0 2.659251 -0.273187 -1.064601 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.2228986 2.1876229 2.1717583 - Leave Link 202 at Sun Aug 18 23:16:10 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 18 primitive shells out of 204 were deleted. - There are 300 symmetry adapted cartesian basis functions of A symmetry. - There are 264 symmetry adapted basis functions of A symmetry. - 264 basis functions, 414 primitive gaussians, 300 cartesian basis functions - 26 alpha electrons 25 beta electrons - nuclear repulsion energy 271.7949820949 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Aug 18 23:16:10 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 264 RedAO= T EigKep= 8.08D-04 NBF= 264 - NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 300 300 300 300 300 MxSgAt= 12 MxSgA2= 12. - Leave Link 302 at Sun Aug 18 23:16:10 2019, MaxMem= 671088640 cpu: 6.8 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Aug 18 23:16:10 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "./Gau-35216.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999850 -0.014333 -0.009105 0.003526 Ang= -1.99 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -417.161040626772 - Leave Link 401 at Sun Aug 18 23:16:11 2019, MaxMem= 671088640 cpu: 18.4 elap: 1.0 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 670899936 LenY= 670809495 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -417.375677684554 - DIIS: error= 4.64D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.375677684554 IErMin= 1 ErrMin= 4.64D-03 - ErrMax= 4.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-02 BMatP= 3.13D-02 - IDIUse=3 WtCom= 9.54D-01 WtEn= 4.64D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.764 Goal= None Shift= 0.000 - Gap= 0.977 Goal= None Shift= 0.000 - GapD= 0.764 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.49D-04 MaxDP=1.13D-02 OVMax= 4.11D-02 - - Cycle 2 Pass 0 IDiag 1: - RMSU= 3.49D-04 CP: 9.99D-01 - E= -417.385582167532 Delta-E= -0.009904482978 Rises=F Damp=F - DIIS: error= 1.97D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.385582167532 IErMin= 2 ErrMin= 1.97D-03 - ErrMax= 1.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 3.13D-02 - IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02 - Coeff-Com: -0.935D-01 0.109D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.917D-01 0.109D+01 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.393 Goal= None Shift= 0.000 - RMSDP=1.21D-04 MaxDP=4.59D-03 DE=-9.90D-03 OVMax= 1.78D-02 - - Cycle 3 Pass 0 IDiag 1: - RMSU= 1.02D-04 CP: 9.99D-01 1.19D+00 - E= -417.386234589451 Delta-E= -0.000652421919 Rises=F Damp=F - DIIS: error= 1.40D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386234589451 IErMin= 3 ErrMin= 1.40D-03 - ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-04 BMatP= 1.19D-03 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 - Coeff-Com: -0.582D-01 0.407D+00 0.651D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.574D-01 0.401D+00 0.656D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.392 Goal= None Shift= 0.000 - RMSDP=3.06D-05 MaxDP=1.25D-03 DE=-6.52D-04 OVMax= 7.96D-03 - - Cycle 4 Pass 0 IDiag 1: - RMSU= 2.74D-05 CP: 9.99D-01 1.23D+00 9.86D-01 - E= -417.386372454772 Delta-E= -0.000137865321 Rises=F Damp=F - DIIS: error= 6.76D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.386372454772 IErMin= 4 ErrMin= 6.76D-04 - ErrMax= 6.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-05 BMatP= 4.37D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.76D-03 - Coeff-Com: 0.113D-01-0.183D+00 0.153D+00 0.102D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.112D-01-0.182D+00 0.152D+00 0.102D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.392 Goal= None Shift= 0.000 - RMSDP=3.28D-05 MaxDP=1.89D-03 DE=-1.38D-04 OVMax= 4.24D-03 - - Cycle 5 Pass 0 IDiag 1: - RMSU= 1.13D-05 CP: 9.99D-01 1.25D+00 1.27D+00 1.23D+00 - E= -417.386407169759 Delta-E= -0.000034714986 Rises=F Damp=F - DIIS: error= 1.53D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.386407169759 IErMin= 5 ErrMin= 1.53D-04 - ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-06 BMatP= 6.31D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 - Coeff-Com: 0.538D-02-0.518D-01-0.122D-01 0.109D+00 0.950D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.537D-02-0.517D-01-0.122D-01 0.108D+00 0.950D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.392 Goal= None Shift= 0.000 - RMSDP=8.77D-06 MaxDP=5.31D-04 DE=-3.47D-05 OVMax= 1.34D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -417.386395299364 Delta-E= 0.000011870395 Rises=F Damp=F - DIIS: error= 6.91D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386395299364 IErMin= 1 ErrMin= 6.91D-05 - ErrMax= 6.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-06 BMatP= 2.85D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.392 Goal= None Shift= 0.000 - RMSDP=8.77D-06 MaxDP=5.31D-04 DE= 1.19D-05 OVMax= 4.13D-04 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 7.37D-06 CP: 1.00D+00 - E= -417.386395849324 Delta-E= -0.000000549960 Rises=F Damp=F - DIIS: error= 4.02D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386395849324 IErMin= 2 ErrMin= 4.02D-05 - ErrMax= 4.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 2.85D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.357D+00 0.643D+00 - Coeff: 0.357D+00 0.643D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.392 Goal= None Shift= 0.000 - RMSDP=1.53D-06 MaxDP=7.06D-05 DE=-5.50D-07 OVMax= 2.28D-04 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.45D-06 CP: 1.00D+00 1.06D+00 - E= -417.386396059188 Delta-E= -0.000000209864 Rises=F Damp=F - DIIS: error= 2.62D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386396059188 IErMin= 3 ErrMin= 2.62D-05 - ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 1.25D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.712D-01 0.259D+00 0.812D+00 - Coeff: -0.712D-01 0.259D+00 0.812D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.392 Goal= None Shift= 0.000 - RMSDP=1.25D-06 MaxDP=8.41D-05 DE=-2.10D-07 OVMax= 1.25D-04 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 8.39D-07 CP: 1.00D+00 1.19D+00 1.11D+00 - E= -417.386396125115 Delta-E= -0.000000065927 Rises=F Damp=F - DIIS: error= 8.41D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.386396125115 IErMin= 4 ErrMin= 8.41D-06 - ErrMax= 8.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 2.34D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.197D-01-0.638D-01-0.918D-01 0.118D+01 - Coeff: -0.197D-01-0.638D-01-0.918D-01 0.118D+01 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.392 Goal= None Shift= 0.000 - RMSDP=6.82D-07 MaxDP=4.60D-05 DE=-6.59D-08 OVMax= 9.65D-05 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 2.32D-07 CP: 1.00D+00 1.25D+00 1.24D+00 1.52D+00 - E= -417.386396136715 Delta-E= -0.000000011601 Rises=F Damp=F - DIIS: error= 3.20D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.386396136715 IErMin= 5 ErrMin= 3.20D-06 - ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-09 BMatP= 1.25D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.111D-01-0.882D-01-0.245D+00 0.430D+00 0.892D+00 - Coeff: 0.111D-01-0.882D-01-0.245D+00 0.430D+00 0.892D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.392 Goal= None Shift= 0.000 - RMSDP=3.33D-07 MaxDP=2.14D-05 DE=-1.16D-08 OVMax= 4.78D-05 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 8.05D-08 CP: 1.00D+00 1.27D+00 1.33D+00 1.79D+00 1.05D+00 - E= -417.386396138952 Delta-E= -0.000000002236 Rises=F Damp=F - DIIS: error= 5.06D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -417.386396138952 IErMin= 6 ErrMin= 5.06D-07 - ErrMax= 5.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 3.77D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.348D-02-0.156D-01-0.494D-01 0.299D-01 0.196D+00 0.836D+00 - Coeff: 0.348D-02-0.156D-01-0.494D-01 0.299D-01 0.196D+00 0.836D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.392 Goal= None Shift= 0.000 - RMSDP=3.67D-08 MaxDP=1.90D-06 DE=-2.24D-09 OVMax= 4.16D-06 - - Cycle 12 Pass 1 IDiag 1: - RMSU= 1.78D-08 CP: 1.00D+00 1.27D+00 1.33D+00 1.82D+00 1.11D+00 - CP: 1.09D+00 - E= -417.386396138993 Delta-E= -0.000000000041 Rises=F Damp=F - DIIS: error= 1.18D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -417.386396138993 IErMin= 7 ErrMin= 1.18D-07 - ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-11 BMatP= 1.31D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.105D-05 0.457D-02 0.101D-01-0.383D-01-0.291D-01 0.315D+00 - Coeff-Com: 0.738D+00 - Coeff: -0.105D-05 0.457D-02 0.101D-01-0.383D-01-0.291D-01 0.315D+00 - Coeff: 0.738D+00 - Gap= 0.341 Goal= None Shift= 0.000 - Gap= 0.392 Goal= None Shift= 0.000 - RMSDP=8.57D-09 MaxDP=3.18D-07 DE=-4.10D-11 OVMax= 1.01D-06 - - SCF Done: E(UM062X) = -417.386396139 A.U. after 12 cycles - NFock= 12 Conv=0.86D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 - = 0.000000000000E+00 - KE= 4.154107809521D+02 PE=-1.530764682173D+03 EE= 4.261725229875D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7587, after 0.7500 - Leave Link 502 at Sun Aug 18 23:17:01 2019, MaxMem= 671088640 cpu: 987.0 elap: 49.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 8.57D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 45. - PRISM was handed 670530997 working-precision words and 4512 shell-pairs - IPart= 0 NShTot= 4512 NBatch= 67 AvBLen= 67.3 - PrSmSu: NxtVal= 46. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 2. - PRISM was handed 33414196 working-precision words and 4619 shell-pairs - PRISM was handed 33414196 working-precision words and 4619 shell-pairs - PRISM was handed 33414196 working-precision words and 4619 shell-pairs - PRISM was handed 33414196 working-precision words and 4619 shell-pairs - PRISM was handed 33414196 working-precision words and 4619 shell-pairs - PRISM was handed 33414196 working-precision words and 4619 shell-pairs - PRISM was handed 33414196 working-precision words and 4619 shell-pairs - PRISM was handed 33414196 working-precision words and 4619 shell-pairs - PRISM was handed 33414196 working-precision words and 4619 shell-pairs - PRISM was handed 33414196 working-precision words and 4619 shell-pairs - PRISM was handed 33414196 working-precision words and 4619 shell-pairs - PRISM was handed 33414196 working-precision words and 4619 shell-pairs - PRISM was handed 33414196 working-precision words and 4619 shell-pairs - PRISM was handed 33414196 working-precision words and 4619 shell-pairs - PRISM was handed 33414196 working-precision words and 4619 shell-pairs - PRISM was handed 33414196 working-precision words and 4619 shell-pairs - PRISM was handed 33414196 working-precision words and 4619 shell-pairs - PRISM was handed 33414196 working-precision words and 4619 shell-pairs - PRISM was handed 33414196 working-precision words and 4619 shell-pairs - PRISM was handed 33414196 working-precision words and 4619 shell-pairs - IPart= 8 NShTot= 229 NBatch= 33 AvBLen= 6.9 - IPart= 11 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 19 NShTot= 208 NBatch= 26 AvBLen= 8.0 - IPart= 0 NShTot= 273 NBatch= 65 AvBLen= 4.2 - IPart= 13 NShTot= 216 NBatch= 27 AvBLen= 8.0 - IPart= 1 NShTot= 266 NBatch= 62 AvBLen= 4.3 - IPart= 7 NShTot= 233 NBatch= 35 AvBLen= 6.7 - IPart= 6 NShTot= 239 NBatch= 39 AvBLen= 6.1 - IPart= 4 NShTot= 250 NBatch= 49 AvBLen= 5.1 - IPart= 14 NShTot= 215 NBatch= 27 AvBLen= 8.0 - IPart= 12 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 17 NShTot= 208 NBatch= 26 AvBLen= 8.0 - IPart= 2 NShTot= 260 NBatch= 57 AvBLen= 4.6 - IPart= 16 NShTot= 211 NBatch= 26 AvBLen= 8.1 - IPart= 10 NShTot= 222 NBatch= 29 AvBLen= 7.7 - IPart= 9 NShTot= 225 NBatch= 30 AvBLen= 7.5 - IPart= 18 NShTot= 208 NBatch= 26 AvBLen= 8.0 - IPart= 5 NShTot= 247 NBatch= 47 AvBLen= 5.3 - IPart= 3 NShTot= 256 NBatch= 54 AvBLen= 4.7 - IPart= 15 NShTot= 213 NBatch= 27 AvBLen= 7.9 - PrSmSu: NxtVal= 41. - Entering OneElI... - Calculate potential energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 25. - PRISM was handed 33439136 working-precision words and 4308 shell-pairs - PRISM was handed 33439136 working-precision words and 4308 shell-pairs - PRISM was handed 33439136 working-precision words and 4308 shell-pairs - PRISM was handed 33439136 working-precision words and 4308 shell-pairs - PRISM was handed 33439136 working-precision words and 4308 shell-pairs - PRISM was handed 33439136 working-precision words and 4308 shell-pairs - PRISM was handed 33439136 working-precision words and 4308 shell-pairs - PRISM was handed 33439136 working-precision words and 4308 shell-pairs - PRISM was handed 33439136 working-precision words and 4308 shell-pairs - PRISM was handed 33439136 working-precision words and 4308 shell-pairs - PRISM was handed 33439136 working-precision words and 4308 shell-pairs - PRISM was handed 33439136 working-precision words and 4308 shell-pairs - PRISM was handed 33439136 working-precision words and 4308 shell-pairs - PRISM was handed 33439136 working-precision words and 4308 shell-pairs - PRISM was handed 33439136 working-precision words and 4308 shell-pairs - PRISM was handed 33439136 working-precision words and 4308 shell-pairs - PRISM was handed 33439136 working-precision words and 4308 shell-pairs - PRISM was handed 33439136 working-precision words and 4308 shell-pairs - PRISM was handed 33439136 working-precision words and 4308 shell-pairs - PRISM was handed 33439136 working-precision words and 4308 shell-pairs - IPart= 18 NShTot= 2352 NBatch= 196 AvBLen= 12.0 - IPart= 13 NShTot= 2424 NBatch= 202 AvBLen= 12.0 - IPart= 15 NShTot= 2400 NBatch= 200 AvBLen= 12.0 - IPart= 12 NShTot= 2448 NBatch= 204 AvBLen= 12.0 - IPart= 11 NShTot= 2484 NBatch= 207 AvBLen= 12.0 - IPart= 9 NShTot= 2532 NBatch= 211 AvBLen= 12.0 - IPart= 17 NShTot= 2364 NBatch= 197 AvBLen= 12.0 - IPart= 3 NShTot= 2844 NBatch= 237 AvBLen= 12.0 - IPart= 10 NShTot= 2484 NBatch= 207 AvBLen= 12.0 - IPart= 16 NShTot= 2376 NBatch= 198 AvBLen= 12.0 - IPart= 5 NShTot= 2748 NBatch= 229 AvBLen= 12.0 - IPart= 7 NShTot= 2568 NBatch= 214 AvBLen= 12.0 - IPart= 8 NShTot= 2532 NBatch= 211 AvBLen= 12.0 - IPart= 0 NShTot= 3060 NBatch= 255 AvBLen= 12.0 - IPart= 1 NShTot= 3000 NBatch= 250 AvBLen= 12.0 - IPart= 19 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 14 NShTot= 2424 NBatch= 202 AvBLen= 12.0 - IPart= 2 NShTot= 2964 NBatch= 247 AvBLen= 12.0 - IPart= 4 NShTot= 2784 NBatch= 232 AvBLen= 12.0 - IPart= 6 NShTot= 2580 NBatch= 215 AvBLen= 12.0 - PrSmSu: NxtVal= 501. - Force l701 out - I= 0 X= 6.903964666459D-01 Y= 6.324661158109D-01 Z= -2.532211460000D-03 - I= 1 X= 3.134727481906D+00 Y= -1.295009565887D+01 Z= -1.755196025295D+01 - I= 2 X= -2.186971407177D+01 Y= 6.085874632288D+00 Z= -1.942110843062D+00 - I= 3 X= 4.922135125652D-01 Y= -1.131408608360D+01 Z= 1.916777257065D+01 - I= 4 X= 5.745926956508D+00 Y= 8.055679739188D+00 Z= 2.637120184006D-01 - I= 5 X= 1.943600182287D+00 Y= 4.568003008649D+00 Z= 4.272322684256D-03 - I= 6 X= 5.298484989337D+00 Y= 5.845770031657D-01 Z= 1.785317095818D-01 - I= 7 X= 9.896966322147D-01 Y= 7.725212274221D-01 Z= 3.151247999935D-01 - I= 8 X= -7.637746533541D-02 Y= 3.233508924262D+00 Z= 3.210339931605D+00 - I= 9 X= 4.678042292238D-01 Y= 2.877943814753D+00 Z= -3.416770386097D+00 - I= 10 X= 2.042521643001D-02 Y= -2.886904606517D+00 Z= 1.772559035939D+00 - I= 11 X= 2.904411036640D+00 Y= 1.525003021974D+00 Z= 1.245537266960D+00 - I= 12 X= 9.488012999907D-01 Y= -5.520250227114D-01 Z= -3.247008173712D+00 - Leave Link 701 at Sun Aug 18 23:17:01 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Aug 18 23:17:01 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670563779 working-precision words and 4516 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 10199386 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33430680 working-precision words and 4516 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33430680 working-precision words and 4516 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33430680 working-precision words and 4516 shell-pairs - PrismC was handed 33430680 working-precision words and 4516 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33430680 working-precision words and 4516 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33430680 working-precision words and 4516 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33430680 working-precision words and 4516 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33430680 working-precision words and 4516 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33430680 working-precision words and 4516 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33430680 working-precision words and 4516 shell-pairs - PrismC was handed 33430680 working-precision words and 4516 shell-pairs - PrismC was handed 33430680 working-precision words and 4516 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33430680 working-precision words and 4516 shell-pairs - PrismC was handed 33430680 working-precision words and 4516 shell-pairs - PrismC was handed 33430680 working-precision words and 4516 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33430680 working-precision words and 4516 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33430680 working-precision words and 4516 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33430680 working-precision words and 4516 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33430680 working-precision words and 4516 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33430680 working-precision words and 4516 shell-pairs - IPart= 17 NShTot= 403400 NShNF= 403400 NShFF= 0 MinMC= 7 - NShCPU= 403400 NBCPU= 10143 AvBCPU= 39.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 409167 NShNF= 409167 NShFF= 0 MinMC= 7 - NShCPU= 409167 NBCPU= 11056 AvBCPU= 37.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 413031 NShNF= 413031 NShFF= 0 MinMC= 7 - NShCPU= 413031 NBCPU= 10760 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 379015 NShNF= 379015 NShFF= 0 MinMC= 7 - NShCPU= 379015 NBCPU= 10510 AvBCPU= 36.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 398645 NShNF= 398645 NShFF= 0 MinMC= 7 - NShCPU= 398645 NBCPU= 10897 AvBCPU= 36.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 411262 NShNF= 411262 NShFF= 0 MinMC= 7 - NShCPU= 411262 NBCPU= 10464 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 403812 NShNF= 403812 NShFF= 0 MinMC= 7 - NShCPU= 403812 NBCPU= 10868 AvBCPU= 37.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 403815 NShNF= 403815 NShFF= 0 MinMC= 7 - NShCPU= 403815 NBCPU= 10676 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 404983 NShNF= 404983 NShFF= 0 MinMC= 7 - NShCPU= 404983 NBCPU= 10749 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 388496 NShNF= 388496 NShFF= 0 MinMC= 7 - NShCPU= 388496 NBCPU= 10569 AvBCPU= 36.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 396712 NShNF= 396712 NShFF= 0 MinMC= 7 - NShCPU= 396712 NBCPU= 10484 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 416935 NShNF= 416935 NShFF= 0 MinMC= 7 - NShCPU= 416935 NBCPU= 11069 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 403236 NShNF= 403236 NShFF= 0 MinMC= 7 - NShCPU= 403236 NBCPU= 10740 AvBCPU= 37.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 417248 NShNF= 417248 NShFF= 0 MinMC= 7 - NShCPU= 417248 NBCPU= 10542 AvBCPU= 39.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 398887 NShNF= 398887 NShFF= 0 MinMC= 7 - NShCPU= 398887 NBCPU= 10504 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 401625 NShNF= 401625 NShFF= 0 MinMC= 7 - NShCPU= 401625 NBCPU= 10471 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 409420 NShNF= 409420 NShFF= 0 MinMC= 7 - NShCPU= 409420 NBCPU= 10762 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 401609 NShNF= 401609 NShFF= 0 MinMC= 7 - NShCPU= 401609 NBCPU= 10597 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 380742 NShNF= 380742 NShFF= 0 MinMC= 7 - NShCPU= 380742 NBCPU= 10837 AvBCPU= 35.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 411320 NShNF= 411320 NShFF= 0 MinMC= 7 - NShCPU= 411320 NBCPU= 10130 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 10852353 LenVP= 33430681 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.83 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 45150 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 3 12347 of 13704 points in 12 batches and 74 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 17 10990 of 12536 points in 13 batches and 90 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 16 13068 of 15676 points in 15 batches and 81 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 4 11512 of 12846 points in 14 batches and 70 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 0 12401 of 13160 points in 9 batches and 38 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 14 11826 of 13436 points in 14 batches and 73 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 18 13603 of 15718 points in 14 batches and 67 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 11 10438 of 11020 points in 11 batches and 59 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 12 10743 of 11308 points in 10 batches and 54 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 6 11013 of 11884 points in 13 batches and 75 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 7 11644 of 12628 points in 13 batches and 62 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 1 12995 of 15198 points in 16 batches and 94 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 2 13006 of 14146 points in 13 batches and 86 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 15 12419 of 13464 points in 12 batches and 63 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 10 11962 of 13008 points in 10 batches and 71 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 19 13939 of 15256 points in 13 batches and 78 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 9 10303 of 11006 points in 10 batches and 54 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 5 13502 of 14308 points in 10 batches and 72 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 8 12914 of 14448 points in 13 batches and 64 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 13 13402 of 14462 points in 13 batches and 83 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - Force at end of L703 - I= 0 X= 6.903964666459D-01 Y= 6.324661158109D-01 Z= -2.532211460000D-03 - I= 1 X= 5.498597092393D-04 Y= 1.080807896123D-04 Z= 4.270995504640D-05 - I= 2 X= -1.503958361866D-04 Y= -3.416216702945D-05 Z= 1.580811122963D-04 - I= 3 X= 1.295490039094D-04 Y= -7.553616514500D-05 Z= -6.632463706424D-05 - I= 4 X= 1.245823710155D-03 Y= -1.922653530881D-03 Z= -8.683486553845D-04 - I= 5 X= 4.810003615296D-05 Y= 2.747434633648D-04 Z= -8.404894583551D-05 - I= 6 X= -2.741900600859D-03 Y= 8.091919894216D-04 Z= -1.146333514183D-03 - I= 7 X= 1.867880525954D-03 Y= 7.093856134650D-04 Z= 2.384905755981D-03 - I= 8 X= -8.894080453585D-05 Y= 2.714467571590D-04 Z= -3.440995309991D-04 - I= 9 X= -1.591801458833D-04 Y= -1.079094613865D-04 Z= -4.249194703032D-05 - I= 10 X= -3.318873804033D-04 Y= -9.154245342691D-05 Z= 5.971479795464D-05 - I= 11 X= -4.843605597671D-05 Y= -4.302243257648D-06 Z= 6.473567548282D-05 - I= 12 X= -3.204721614403D-04 Y= 6.325740805746D-05 Z= -1.585000661817D-04 - Leave Link 703 at Sun Aug 18 23:17:14 2019, MaxMem= 671088640 cpu: 252.1 elap: 12.6 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 469 IFX = 514 IFXYZ = 550 - IFFX = 586 IFFFX = 586 IFLen = 45 - IFFLen= 0 IFFFLn= 0 IEDerv= 586 - LEDerv= 1781 IFroze= 2809 ICStrt= 142870 - Dipole = 6.90396467D-01 6.32466116D-01-2.53221146D-03 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 0.000549860 0.000108081 0.000042710 - 2 9 -0.000150396 -0.000034162 0.000158081 - 3 9 0.000129549 -0.000075536 -0.000066325 - 4 6 0.001245824 -0.001922654 -0.000868349 - 5 6 0.000048100 0.000274743 -0.000084049 - 6 6 -0.002741901 0.000809192 -0.001146334 - 7 1 0.001867881 0.000709386 0.002384906 - 8 1 -0.000088941 0.000271447 -0.000344100 - 9 1 -0.000159180 -0.000107909 -0.000042492 - 10 1 -0.000331887 -0.000091542 0.000059715 - 11 1 -0.000048436 -0.000004302 0.000064736 - 12 1 -0.000320472 0.000063257 -0.000158500 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002741901 RMS 0.000852207 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1780 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 -0.000549691 -0.000106475 -0.000048518 - 2 9 0.000152218 0.000033406 -0.000156491 - 3 9 -0.000130032 0.000076057 0.000064766 - 4 6 -0.001249298 0.001928082 0.000851150 - 5 6 -0.000049862 -0.000274437 0.000084023 - 6 6 0.002726708 -0.000815443 0.001177712 - 7 1 -0.001843900 -0.000708119 -0.002403868 - 8 1 0.000084340 -0.000271074 0.000345549 - 9 1 0.000159039 0.000107501 0.000044031 - 10 1 0.000332801 0.000090413 -0.000056252 - 11 1 0.000049153 0.000004033 -0.000064210 - 12 1 0.000318525 -0.000063942 0.000162109 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002726708 RMS 0.000852207 - Final forces over variables, Energy=-4.17386396D+02: - -2.16358149D-04-2.26933120D-04-3.66865590D-04-3.78589963D-04 - -1.43164192D-03 1.08091538D-04 4.72694948D-04 9.65235404D-03 - 2.64422612D-06-1.38233560D-04-1.32100946D-05 8.70319211D-04 - -2.27796601D-04-2.12119496D-04-2.35050400D-04-2.36707225D-04 - 9.66884197D-05-2.20543831D-04-1.43137419D-04 2.59951134D-04 - -4.02107989D-04 3.12531524D-05 4.13621042D-04-1.02332078D-04 - -4.35269468D-04 3.94394972D-04 1.14490781D-05 5.11460226D-05 - 4.98697452D-05 1.80539799D-02-1.91646650D-04-1.13932542D-04 - 8.84167806D-05-3.01739745D-04-2.24025636D-04-2.16763135D-05 - -7.94026729D-05-1.68856423D-06 2.00660758D-04-1.23683257D-04 - -4.68461897D-05-1.96101267D-04-3.01395082D-04-8.36252382D-05 - -1.31815452D-04 - Leave Link 716 at Sun Aug 18 23:17:14 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.005638424 RMS 0.001070821 - Search for a saddle point. - Step number 2 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 - ITU= 0 0 - Eigenvalues --- -0.04843 0.00078 0.00351 0.00430 0.02967 - Eigenvalues --- 0.03338 0.04936 0.05408 0.06119 0.07628 - Eigenvalues --- 0.08334 0.08630 0.08735 0.10178 0.10891 - Eigenvalues --- 0.11446 0.14298 0.19975 0.23744 0.25396 - Eigenvalues --- 0.27410 0.35698 0.35854 0.36030 0.36228 - Eigenvalues --- 0.36377 0.37469 0.38183 0.41342 0.55517 - Eigenvectors required to have negative eigenvalues: - R8 R5 A13 A15 A14 - 1 0.73112 -0.62689 -0.09632 -0.09612 -0.08681 - A18 A17 A16 D7 D8 - 1 0.07346 0.07260 0.07226 0.06522 0.05994 - RFO step: Lambda0=1.842204033D-05 Lambda=-6.95842623D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.03945891 RMS(Int)= 0.00952595 - Iteration 2 RMS(Cart)= 0.02141602 RMS(Int)= 0.00112428 - Iteration 3 RMS(Cart)= 0.00140884 RMS(Int)= 0.00002013 - Iteration 4 RMS(Cart)= 0.00001269 RMS(Int)= 0.00001878 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001878 - ITry= 1 IFail=0 DXMaxC= 1.55D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53656 -0.00002 0.00000 -0.00104 -0.00104 2.53551 - R2 2.53840 -0.00012 0.00000 0.00068 0.00068 2.53908 - R3 2.53547 0.00000 0.00000 -0.00036 -0.00036 2.53511 - R4 2.80771 0.00056 0.00000 0.00021 0.00021 2.80793 - R5 2.53489 0.00195 0.00000 0.02379 0.02379 2.55868 - R6 2.04779 0.00011 0.00000 -0.00045 -0.00045 2.04734 - R7 2.04800 0.00002 0.00000 -0.00037 -0.00037 2.04763 - R8 2.50305 0.00312 0.00000 -0.00882 -0.00882 2.49423 - R9 2.04931 -0.00019 0.00000 -0.00005 -0.00005 2.04926 - R10 2.04884 0.00001 0.00000 -0.00006 -0.00006 2.04878 - R11 2.04838 -0.00012 0.00000 0.00027 0.00027 2.04864 - A1 1.79063 0.00163 0.00000 -0.00321 -0.00321 1.78742 - A2 1.97166 -0.00052 0.00000 0.00178 0.00171 1.97337 - A3 1.96141 -0.00004 0.00000 0.00674 0.00671 1.96812 - A4 1.87658 -0.00068 0.00000 -0.01351 -0.01352 1.86307 - A5 1.85016 -0.00054 0.00000 -0.00174 -0.00173 1.84843 - A6 1.99475 0.00025 0.00000 0.00704 0.00697 2.00172 - A7 1.86379 -0.00042 0.00000 -0.00084 -0.00084 1.86295 - A8 1.86770 -0.00015 0.00000 0.00104 0.00104 1.86874 - A9 1.94207 0.00084 0.00000 0.00253 0.00253 1.94460 - A10 1.86204 0.00007 0.00000 0.00024 0.00023 1.86227 - A11 1.97335 -0.00037 0.00000 -0.00200 -0.00200 1.97135 - A12 1.94884 -0.00000 0.00000 -0.00090 -0.00091 1.94793 - A13 1.80683 0.00042 0.00000 0.00645 0.00643 1.81326 - A14 1.83914 -0.00012 0.00000 -0.00386 -0.00386 1.83529 - A15 1.80950 0.00049 0.00000 0.00770 0.00769 1.81719 - A16 1.99628 -0.00021 0.00000 -0.00349 -0.00350 1.99278 - A17 1.98531 -0.00012 0.00000 -0.00046 -0.00049 1.98482 - A18 1.99744 -0.00029 0.00000 -0.00397 -0.00398 1.99347 - A19 2.87140 0.00564 0.00000 0.10672 0.10672 2.97812 - D1 -1.02369 -0.00030 0.00000 0.02017 0.02017 -1.00351 - D2 -3.12113 -0.00011 0.00000 0.02083 0.02084 -3.10030 - D3 1.06198 0.00007 0.00000 0.02260 0.02260 1.08458 - D4 -3.03867 -0.00021 0.00000 0.03709 0.03711 -3.00156 - D5 1.14707 -0.00002 0.00000 0.03775 0.03777 1.18484 - D6 -0.95300 0.00016 0.00000 0.03952 0.03953 -0.91347 - D7 0.95597 -0.00006 0.00000 0.01925 0.01923 0.97520 - D8 -1.14148 0.00014 0.00000 0.01991 0.01989 -1.12158 - D9 3.04164 0.00032 0.00000 0.02167 0.02166 3.06329 - D10 0.61288 0.00006 0.00000 -0.11843 -0.11846 0.49442 - D11 2.69556 -0.00003 0.00000 -0.12383 -0.12381 2.57175 - D12 -1.44718 -0.00040 0.00000 -0.12383 -0.12382 -1.57100 - D13 -1.19188 -0.00015 0.00000 0.05044 0.05041 -1.14147 - D14 2.98947 -0.00006 0.00000 0.05311 0.05311 3.04258 - D15 0.88510 0.00009 0.00000 0.05574 0.05577 0.94087 - Item Value Threshold Converged? - Maximum Force 0.005638 0.000450 NO - RMS Force 0.001071 0.000300 NO - Maximum Displacement 0.154973 0.001800 NO - RMS Displacement 0.061827 0.001200 NO - Predicted change in Energy=-3.638306D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:17:14 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.386382 -0.758899 -1.062771 - 2 9 0 -1.957263 0.394881 -0.143444 - 3 9 0 -0.561875 -0.691374 1.086966 - 4 6 0 0.248829 1.219870 0.007336 - 5 6 0 -0.664316 0.048196 -0.027586 - 6 6 0 2.565831 -0.096615 0.026558 - 7 1 0 1.468920 0.636173 0.070361 - 8 1 0 0.140937 1.815475 0.905881 - 9 1 0 0.238376 1.787252 -0.915740 - 10 1 0 2.327649 -0.958773 0.639686 - 11 1 0 3.345967 0.536310 0.434247 - 12 1 0 2.686446 -0.329449 -1.025346 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.155002 0.000000 - 3 F 2.157945 2.154290 0.000000 - 4 C 2.337551 2.360123 2.340021 0.000000 - 5 C 1.341737 1.343624 1.341523 1.485891 0.000000 - 6 C 3.215714 4.552894 3.355704 2.664958 3.233845 - 7 H 2.583091 3.441317 2.630589 1.353993 2.214951 - 8 H 3.283452 2.742556 2.609796 1.083406 2.154778 - 9 H 2.625799 2.712188 3.285547 1.083559 2.151275 - 10 H 3.210027 4.561374 2.936139 3.076986 3.226622 - 11 H 4.224815 5.336476 4.147829 3.200277 4.066192 - 12 H 3.102918 4.781886 3.891586 3.067376 3.516496 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.319890 0.000000 - 8 H 3.210827 1.962749 0.000000 - 9 H 3.139096 1.952336 1.824444 0.000000 - 10 H 1.084423 1.898789 3.542459 3.784846 0.000000 - 11 H 1.084167 1.914600 3.482947 3.611709 1.820563 - 12 H 1.084095 1.901413 3.848370 3.238129 1.815796 - 11 12 - 11 H 0.000000 - 12 H 1.820692 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.29D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.341214 -0.793777 -1.028632 - 2 9 0 -1.901034 0.365907 -0.097971 - 3 9 0 -0.480605 -0.698658 1.122705 - 4 6 0 0.303896 1.201342 0.004556 - 5 6 0 -0.604905 0.025784 0.000467 - 6 6 0 2.626261 -0.105796 0.001703 - 7 1 0 1.527257 0.623253 0.054511 - 8 1 0 0.208777 1.808295 0.896930 - 9 1 0 0.275513 1.756486 -0.925556 - 10 1 0 2.402013 -0.960729 0.630014 - 11 1 0 3.410583 0.535453 0.387781 - 12 1 0 2.730024 -0.351980 -1.048958 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.2238296 2.1336067 2.1192293 - Leave Link 202 at Sun Aug 18 23:17:14 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 18 primitive shells out of 204 were deleted. - There are 300 symmetry adapted cartesian basis functions of A symmetry. - There are 264 symmetry adapted basis functions of A symmetry. - 264 basis functions, 414 primitive gaussians, 300 cartesian basis functions - 26 alpha electrons 25 beta electrons - nuclear repulsion energy 270.6719948171 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Aug 18 23:17:14 2019, MaxMem= 671088640 cpu: 1.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 264 RedAO= T EigKep= 7.30D-04 NBF= 264 - NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 300 300 300 300 300 MxSgAt= 12 MxSgA2= 12. - Leave Link 302 at Sun Aug 18 23:17:15 2019, MaxMem= 671088640 cpu: 9.8 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Aug 18 23:17:15 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "./Gau-35216.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999987 0.001848 -0.003063 0.003623 Ang= 0.58 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5044 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -417.162003511323 - Leave Link 401 at Sun Aug 18 23:17:16 2019, MaxMem= 671088640 cpu: 20.5 elap: 1.1 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 670899936 LenY= 670809495 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -417.384151949861 - DIIS: error= 3.02D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.384151949861 IErMin= 1 ErrMin= 3.02D-03 - ErrMax= 3.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-03 BMatP= 8.65D-03 - IDIUse=3 WtCom= 9.70D-01 WtEn= 3.02D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.761 Goal= None Shift= 0.000 - Gap= 0.978 Goal= None Shift= 0.000 - GapD= 0.761 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.89D-04 MaxDP=5.47D-03 OVMax= 1.87D-02 - - Cycle 2 Pass 0 IDiag 1: - RMSU= 1.89D-04 CP: 1.00D+00 - E= -417.386711534105 Delta-E= -0.002559584244 Rises=F Damp=F - DIIS: error= 6.85D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386711534105 IErMin= 2 ErrMin= 6.85D-04 - ErrMax= 6.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-04 BMatP= 8.65D-03 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.85D-03 - Coeff-Com: -0.115D+00 0.111D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.114D+00 0.111D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=4.57D-05 MaxDP=1.52D-03 DE=-2.56D-03 OVMax= 7.59D-03 - - Cycle 3 Pass 0 IDiag 1: - RMSU= 3.22D-05 CP: 1.00D+00 1.17D+00 - E= -417.386849202768 Delta-E= -0.000137668663 Rises=F Damp=F - DIIS: error= 3.95D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386849202768 IErMin= 3 ErrMin= 3.95D-04 - ErrMax= 3.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-05 BMatP= 2.16D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.95D-03 - Coeff-Com: -0.385D-01 0.254D+00 0.785D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.383D-01 0.253D+00 0.786D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.14D-05 MaxDP=3.48D-04 DE=-1.38D-04 OVMax= 1.96D-03 - - Cycle 4 Pass 0 IDiag 1: - RMSU= 9.85D-06 CP: 1.00D+00 1.20D+00 1.10D+00 - E= -417.386859970504 Delta-E= -0.000010767736 Rises=F Damp=F - DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.386859970504 IErMin= 4 ErrMin= 1.59D-04 - ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 3.42D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 - Coeff-Com: 0.107D-01-0.162D+00 0.340D+00 0.811D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.107D-01-0.162D+00 0.340D+00 0.811D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=8.51D-06 MaxDP=3.59D-04 DE=-1.08D-05 OVMax= 1.31D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -417.386846310130 Delta-E= 0.000013660374 Rises=F Damp=F - DIIS: error= 4.61D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386846310130 IErMin= 1 ErrMin= 4.61D-05 - ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 1.73D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=8.51D-06 MaxDP=3.59D-04 DE= 1.37D-05 OVMax= 2.72D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 5.52D-06 CP: 1.00D+00 - E= -417.386846698063 Delta-E= -0.000000387933 Rises=F Damp=F - DIIS: error= 1.84D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386846698063 IErMin= 2 ErrMin= 1.84D-05 - ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.73D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.259D-01 0.974D+00 - Coeff: 0.259D-01 0.974D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.06D-06 MaxDP=5.89D-05 DE=-3.88D-07 OVMax= 1.06D-04 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 9.54D-07 CP: 1.00D+00 1.08D+00 - E= -417.386846733619 Delta-E= -0.000000035556 Rises=F Damp=F - DIIS: error= 1.01D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386846733619 IErMin= 3 ErrMin= 1.01D-05 - ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-08 BMatP= 1.19D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.488D-01 0.478D+00 0.571D+00 - Coeff: -0.488D-01 0.478D+00 0.571D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=3.89D-07 MaxDP=1.56D-05 DE=-3.56D-08 OVMax= 4.83D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 3.47D-07 CP: 1.00D+00 1.12D+00 1.05D+00 - E= -417.386846751551 Delta-E= -0.000000017931 Rises=F Damp=F - DIIS: error= 5.49D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.386846751551 IErMin= 4 ErrMin= 5.49D-06 - ErrMax= 5.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-09 BMatP= 9.29D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.291D-02-0.139D+00 0.515D-02 0.114D+01 - Coeff: -0.291D-02-0.139D+00 0.515D-02 0.114D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=3.53D-07 MaxDP=2.27D-05 DE=-1.79D-08 OVMax= 4.78D-05 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.21D-07 CP: 1.00D+00 1.14D+00 1.32D+00 1.46D+00 - E= -417.386846755293 Delta-E= -0.000000003742 Rises=F Damp=F - DIIS: error= 1.63D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.386846755293 IErMin= 5 ErrMin= 1.63D-06 - ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 4.81D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.801D-02-0.141D+00-0.101D+00 0.413D+00 0.821D+00 - Coeff: 0.801D-02-0.141D+00-0.101D+00 0.413D+00 0.821D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.47D-07 MaxDP=9.57D-06 DE=-3.74D-09 OVMax= 2.05D-05 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 5.35D-08 CP: 1.00D+00 1.15D+00 1.44D+00 1.65D+00 1.13D+00 - E= -417.386846755925 Delta-E= -0.000000000632 Rises=F Damp=F - DIIS: error= 5.23D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -417.386846755925 IErMin= 6 ErrMin= 5.23D-07 - ErrMax= 5.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-11 BMatP= 1.17D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.125D-02-0.240D-02-0.115D-01-0.710D-01 0.945D-01 0.989D+00 - Coeff: 0.125D-02-0.240D-02-0.115D-01-0.710D-01 0.945D-01 0.989D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=4.11D-08 MaxDP=2.59D-06 DE=-6.32D-10 OVMax= 6.58D-06 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 1.35D-08 CP: 1.00D+00 1.15D+00 1.46D+00 1.70D+00 1.30D+00 - CP: 1.20D+00 - E= -417.386846755959 Delta-E= -0.000000000033 Rises=F Damp=F - DIIS: error= 1.55D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -417.386846755959 IErMin= 7 ErrMin= 1.55D-07 - ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-12 BMatP= 6.79D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.796D-03 0.175D-01 0.105D-01-0.657D-01-0.889D-01 0.187D+00 - Coeff-Com: 0.940D+00 - Coeff: -0.796D-03 0.175D-01 0.105D-01-0.657D-01-0.889D-01 0.187D+00 - Coeff: 0.940D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.42D-08 MaxDP=8.33D-07 DE=-3.34D-11 OVMax= 1.57D-06 - - Cycle 12 Pass 1 IDiag 1: - RMSU= 5.40D-09 CP: 1.00D+00 1.15D+00 1.47D+00 1.72D+00 1.35D+00 - CP: 1.33D+00 1.17D+00 - E= -417.386846755972 Delta-E= -0.000000000014 Rises=F Damp=F - DIIS: error= 5.86D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -417.386846755972 IErMin= 8 ErrMin= 5.86D-08 - ErrMax= 5.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 9.71D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.304D-03 0.439D-02 0.371D-02-0.841D-02-0.278D-01-0.419D-01 - Coeff-Com: 0.217D+00 0.854D+00 - Coeff: -0.304D-03 0.439D-02 0.371D-02-0.841D-02-0.278D-01-0.419D-01 - Coeff: 0.217D+00 0.854D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=2.46D-09 MaxDP=1.06D-07 DE=-1.36D-11 OVMax= 5.90D-07 - - SCF Done: E(UM062X) = -417.386846756 A.U. after 12 cycles - NFock= 12 Conv=0.25D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - = 0.000000000000E+00 - KE= 4.154014741498D+02 PE=-1.528515329835D+03 EE= 4.250550141124D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7588, after 0.7500 - Leave Link 502 at Sun Aug 18 23:18:07 2019, MaxMem= 671088640 cpu: 1029.5 elap: 51.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 2.46D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 45. - PRISM was handed 670532019 working-precision words and 4505 shell-pairs - IPart= 0 NShTot= 4505 NBatch= 67 AvBLen= 67.2 - PrSmSu: NxtVal= 46. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 2. - PRISM was handed 33414438 working-precision words and 4617 shell-pairs - PRISM was handed 33414438 working-precision words and 4617 shell-pairs - PRISM was handed 33414438 working-precision words and 4617 shell-pairs - PRISM was handed 33414438 working-precision words and 4617 shell-pairs - PRISM was handed 33414438 working-precision words and 4617 shell-pairs - PRISM was handed 33414438 working-precision words and 4617 shell-pairs - PRISM was handed 33414438 working-precision words and 4617 shell-pairs - PRISM was handed 33414438 working-precision words and 4617 shell-pairs - PRISM was handed 33414438 working-precision words and 4617 shell-pairs - PRISM was handed 33414438 working-precision words and 4617 shell-pairs - PRISM was handed 33414438 working-precision words and 4617 shell-pairs - PRISM was handed 33414438 working-precision words and 4617 shell-pairs - PRISM was handed 33414438 working-precision words and 4617 shell-pairs - PRISM was handed 33414438 working-precision words and 4617 shell-pairs - PRISM was handed 33414438 working-precision words and 4617 shell-pairs - PRISM was handed 33414438 working-precision words and 4617 shell-pairs - PRISM was handed 33414438 working-precision words and 4617 shell-pairs - PRISM was handed 33414438 working-precision words and 4617 shell-pairs - PRISM was handed 33414438 working-precision words and 4617 shell-pairs - PRISM was handed 33414438 working-precision words and 4617 shell-pairs - IPart= 6 NShTot= 239 NBatch= 39 AvBLen= 6.1 - IPart= 7 NShTot= 236 NBatch= 37 AvBLen= 6.4 - IPart= 18 NShTot= 208 NBatch= 26 AvBLen= 8.0 - IPart= 19 NShTot= 208 NBatch= 26 AvBLen= 8.0 - IPart= 5 NShTot= 246 NBatch= 46 AvBLen= 5.3 - IPart= 0 NShTot= 274 NBatch= 66 AvBLen= 4.2 - IPart= 1 NShTot= 264 NBatch= 61 AvBLen= 4.3 - IPart= 13 NShTot= 217 NBatch= 28 AvBLen= 7.8 - IPart= 17 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 15 NShTot= 212 NBatch= 27 AvBLen= 7.9 - IPart= 10 NShTot= 221 NBatch= 29 AvBLen= 7.6 - IPart= 16 NShTot= 210 NBatch= 26 AvBLen= 8.1 - IPart= 14 NShTot= 213 NBatch= 27 AvBLen= 7.9 - IPart= 3 NShTot= 255 NBatch= 54 AvBLen= 4.7 - IPart= 9 NShTot= 226 NBatch= 31 AvBLen= 7.3 - IPart= 11 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 2 NShTot= 261 NBatch= 58 AvBLen= 4.5 - IPart= 8 NShTot= 229 NBatch= 33 AvBLen= 6.9 - IPart= 12 NShTot= 219 NBatch= 28 AvBLen= 7.8 - IPart= 4 NShTot= 250 NBatch= 49 AvBLen= 5.1 - PrSmSu: NxtVal= 41. - Entering OneElI... - Calculate potential energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 25. - PRISM was handed 33439675 working-precision words and 4294 shell-pairs - PRISM was handed 33439675 working-precision words and 4294 shell-pairs - PRISM was handed 33439675 working-precision words and 4294 shell-pairs - PRISM was handed 33439675 working-precision words and 4294 shell-pairs - PRISM was handed 33439675 working-precision words and 4294 shell-pairs - PRISM was handed 33439675 working-precision words and 4294 shell-pairs - PRISM was handed 33439675 working-precision words and 4294 shell-pairs - PRISM was handed 33439675 working-precision words and 4294 shell-pairs - PRISM was handed 33439675 working-precision words and 4294 shell-pairs - PRISM was handed 33439675 working-precision words and 4294 shell-pairs - PRISM was handed 33439675 working-precision words and 4294 shell-pairs - PRISM was handed 33439675 working-precision words and 4294 shell-pairs - PRISM was handed 33439675 working-precision words and 4294 shell-pairs - PRISM was handed 33439675 working-precision words and 4294 shell-pairs - PRISM was handed 33439675 working-precision words and 4294 shell-pairs - PRISM was handed 33439675 working-precision words and 4294 shell-pairs - PRISM was handed 33439675 working-precision words and 4294 shell-pairs - PRISM was handed 33439675 working-precision words and 4294 shell-pairs - PRISM was handed 33439675 working-precision words and 4294 shell-pairs - PRISM was handed 33439675 working-precision words and 4294 shell-pairs - IPart= 18 NShTot= 2352 NBatch= 196 AvBLen= 12.0 - IPart= 12 NShTot= 2436 NBatch= 203 AvBLen= 12.0 - IPart= 9 NShTot= 2496 NBatch= 208 AvBLen= 12.0 - IPart= 11 NShTot= 2460 NBatch= 205 AvBLen= 12.0 - IPart= 19 NShTot= 2340 NBatch= 195 AvBLen= 12.0 - IPart= 15 NShTot= 2412 NBatch= 201 AvBLen= 12.0 - IPart= 16 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 14 NShTot= 2424 NBatch= 202 AvBLen= 12.0 - IPart= 8 NShTot= 2520 NBatch= 210 AvBLen= 12.0 - IPart= 4 NShTot= 2748 NBatch= 229 AvBLen= 12.0 - IPart= 0 NShTot= 3072 NBatch= 256 AvBLen= 12.0 - IPart= 2 NShTot= 2952 NBatch= 246 AvBLen= 12.0 - IPart= 7 NShTot= 2544 NBatch= 212 AvBLen= 12.0 - IPart= 10 NShTot= 2484 NBatch= 207 AvBLen= 12.0 - IPart= 6 NShTot= 2580 NBatch= 215 AvBLen= 12.0 - IPart= 3 NShTot= 2808 NBatch= 234 AvBLen= 12.0 - IPart= 17 NShTot= 2376 NBatch= 198 AvBLen= 12.0 - IPart= 5 NShTot= 2712 NBatch= 226 AvBLen= 12.0 - IPart= 13 NShTot= 2436 NBatch= 203 AvBLen= 12.0 - IPart= 1 NShTot= 2988 NBatch= 249 AvBLen= 12.0 - PrSmSu: NxtVal= 501. - Force l701 out - I= 0 X= 7.136931639915D-01 Y= 6.266970692465D-01 Z= -4.031939510004D-03 - I= 1 X= 2.696608847642D+00 Y= -1.304555461552D+01 Z= -1.759178873239D+01 - I= 2 X= -2.169325224627D+01 Y= 6.570689238500D+00 Z= -1.615335620472D+00 - I= 3 X= 5.954856452512D-01 Y= -1.137659142950D+01 Z= 1.908643086765D+01 - I= 4 X= 5.956563937879D+00 Y= 7.945410934991D+00 Z= 1.117034668898D-01 - I= 5 X= 2.082352798854D+00 Y= 4.483711619838D+00 Z= -1.645721706309D-02 - I= 6 X= 5.078191618070D+00 Y= 4.972248789245D-01 Z= 1.104120106345D-01 - I= 7 X= 7.838704009666D-01 Y= 6.550856960758D-01 Z= 1.337140246571D-01 - I= 8 X= 1.525253864386D-01 Y= 3.122508186175D+00 Z= 3.274128271636D+00 - I= 9 X= 4.274138031383D-01 Y= 2.925852434233D+00 Z= -3.390205620224D+00 - I= 10 X= 1.462971059637D-01 Y= -2.744404662910D+00 Z= 1.965353578037D+00 - I= 11 X= 2.791297651794D+00 Y= 1.747812617731D+00 Z= 1.107521495432D+00 - I= 12 X= 9.826450502717D-01 Y= -7.817448985385D-01 Z= -3.175476524793D+00 - Leave Link 701 at Sun Aug 18 23:18:08 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Aug 18 23:18:08 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670564724 working-precision words and 4509 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 10167795 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431191 working-precision words and 4509 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431191 working-precision words and 4509 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431191 working-precision words and 4509 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431191 working-precision words and 4509 shell-pairs - PrismC was handed 33431191 working-precision words and 4509 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431191 working-precision words and 4509 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431191 working-precision words and 4509 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431191 working-precision words and 4509 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431191 working-precision words and 4509 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431191 working-precision words and 4509 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431191 working-precision words and 4509 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431191 working-precision words and 4509 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431191 working-precision words and 4509 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431191 working-precision words and 4509 shell-pairs - PrismC was handed 33431191 working-precision words and 4509 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431191 working-precision words and 4509 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431191 working-precision words and 4509 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431191 working-precision words and 4509 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431191 working-precision words and 4509 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431191 working-precision words and 4509 shell-pairs - IPart= 8 NShTot= 391192 NShNF= 391192 NShFF= 0 MinMC= 7 - NShCPU= 391192 NBCPU= 10634 AvBCPU= 36.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 374428 NShNF= 374428 NShFF= 0 MinMC= 7 - NShCPU= 374428 NBCPU= 10546 AvBCPU= 35.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 411715 NShNF= 411715 NShFF= 0 MinMC= 7 - NShCPU= 411715 NBCPU= 10503 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 390432 NShNF= 390432 NShFF= 0 MinMC= 7 - NShCPU= 390432 NBCPU= 10630 AvBCPU= 36.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 392617 NShNF= 392617 NShFF= 0 MinMC= 7 - NShCPU= 392617 NBCPU= 10447 AvBCPU= 37.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 399080 NShNF= 399080 NShFF= 0 MinMC= 7 - NShCPU= 399080 NBCPU= 10682 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 422887 NShNF= 422887 NShFF= 0 MinMC= 7 - NShCPU= 422887 NBCPU= 10498 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 388666 NShNF= 388666 NShFF= 0 MinMC= 7 - NShCPU= 388666 NBCPU= 10259 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 402916 NShNF= 402916 NShFF= 0 MinMC= 7 - NShCPU= 402916 NBCPU= 10275 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 397794 NShNF= 397794 NShFF= 0 MinMC= 7 - NShCPU= 397794 NBCPU= 10825 AvBCPU= 36.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 413443 NShNF= 413443 NShFF= 0 MinMC= 7 - NShCPU= 413443 NBCPU= 10016 AvBCPU= 41.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 396388 NShNF= 396388 NShFF= 0 MinMC= 7 - NShCPU= 396388 NBCPU= 10972 AvBCPU= 36.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 394299 NShNF= 394299 NShFF= 0 MinMC= 7 - NShCPU= 394299 NBCPU= 9999 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 402926 NShNF= 402926 NShFF= 0 MinMC= 7 - NShCPU= 402926 NBCPU= 10314 AvBCPU= 39.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 402205 NShNF= 402205 NShFF= 0 MinMC= 7 - NShCPU= 402205 NBCPU= 10619 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 381554 NShNF= 381554 NShFF= 0 MinMC= 7 - NShCPU= 381554 NBCPU= 10420 AvBCPU= 36.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 389078 NShNF= 389078 NShFF= 0 MinMC= 7 - NShCPU= 389078 NBCPU= 10482 AvBCPU= 37.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 387335 NShNF= 387335 NShFF= 0 MinMC= 7 - NShCPU= 387335 NBCPU= 10359 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 413797 NShNF= 413797 NShFF= 0 MinMC= 7 - NShCPU= 413797 NBCPU= 10645 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 407208 NShNF= 407208 NShFF= 0 MinMC= 7 - NShCPU= 407208 NBCPU= 10731 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 10820609 LenVP= 33431192 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.83 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 45150 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 8 11833 of 12860 points in 12 batches and 78 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 16 11877 of 13226 points in 13 batches and 74 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 17 11786 of 12678 points in 11 batches and 75 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 0 10581 of 11314 points in 11 batches and 67 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 10 15069 of 17888 points in 16 batches and 50 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 11 12222 of 13808 points in 14 batches and 72 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 5 12327 of 13430 points in 10 batches and 70 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 9 10719 of 11624 points in 12 batches and 85 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 12 11256 of 12362 points in 12 batches and 76 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 2 12427 of 14692 points in 15 batches and 88 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 6 10251 of 11020 points in 11 batches and 58 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 7 10613 of 11322 points in 11 batches and 60 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 18 11667 of 12186 points in 11 batches and 58 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 4 14603 of 16422 points in 14 batches and 82 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 3 14504 of 16716 points in 14 batches and 83 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 1 12715 of 14292 points in 14 batches and 70 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 15 10805 of 11856 points in 12 batches and 75 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 14 12526 of 13442 points in 12 batches and 52 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 13 13316 of 14476 points in 13 batches and 80 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 19 13071 of 13598 points in 10 batches and 49 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - Force at end of L703 - I= 0 X= 7.136931639915D-01 Y= 6.266970692465D-01 Z= -4.031939510004D-03 - I= 1 X= 2.840756764533D-04 Y= 3.312210369799D-05 Z= 1.058605698709D-04 - I= 2 X= 4.262896561258D-05 Y= 1.878326970139D-05 Z= 7.251409659026D-05 - I= 3 X= -5.242662752003D-05 Y= -5.605228297156D-05 Z= 7.085431506937D-05 - I= 4 X= 5.297004329217D-04 Y= -3.224531719823D-04 Z= -4.236579022035D-04 - I= 5 X= 1.410807111402D-04 Y= -6.265042483111D-05 Z= -1.722731059959D-04 - I= 6 X= -8.798182480074D-05 Y= -1.828901267704D-04 Z= -5.776010574273D-04 - I= 7 X= -5.086496490132D-04 Y= 5.599809036415D-04 Z= 1.131494787998D-03 - I= 8 X= 5.346950009585D-05 Y= 5.770530302174D-05 Z= -6.412653283672D-05 - I= 9 X= -6.884294531490D-05 Y= -3.027731984817D-05 Z= -6.484999382250D-05 - I= 10 X= -1.516907394053D-04 Y= -4.484722178288D-05 Z= 1.180707416371D-05 - I= 11 X= -6.884565278531D-05 Y= 4.849525612860D-06 Z= 4.119240116118D-06 - I= 12 X= -1.125178474252D-04 Y= 2.472944246368D-05 Z= -9.414149151699D-05 - Leave Link 703 at Sun Aug 18 23:18:20 2019, MaxMem= 671088640 cpu: 248.1 elap: 12.4 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 469 IFX = 514 IFXYZ = 550 - IFFX = 586 IFFFX = 586 IFLen = 45 - IFFLen= 0 IFFFLn= 0 IEDerv= 586 - LEDerv= 1781 IFroze= 2809 ICStrt= 142870 - Dipole = 7.13693164D-01 6.26697069D-01-4.03193951D-03 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 0.000284076 0.000033122 0.000105861 - 2 9 0.000042629 0.000018783 0.000072514 - 3 9 -0.000052427 -0.000056052 0.000070854 - 4 6 0.000529700 -0.000322453 -0.000423658 - 5 6 0.000141081 -0.000062650 -0.000172273 - 6 6 -0.000087982 -0.000182890 -0.000577601 - 7 1 -0.000508650 0.000559981 0.001131495 - 8 1 0.000053470 0.000057705 -0.000064127 - 9 1 -0.000068843 -0.000030277 -0.000064850 - 10 1 -0.000151691 -0.000044847 0.000011807 - 11 1 -0.000068846 0.000004850 0.000004119 - 12 1 -0.000112518 0.000024729 -0.000094141 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001131495 RMS 0.000290044 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1780 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 -0.000282365 -0.000030571 -0.000111076 - 2 9 -0.000041465 -0.000017658 -0.000073465 - 3 9 0.000053838 0.000056760 -0.000069214 - 4 6 -0.000535558 0.000319046 0.000418845 - 5 6 -0.000143739 0.000060967 0.000170672 - 6 6 0.000078879 0.000174953 0.000581362 - 7 1 0.000525598 -0.000547201 -0.001130001 - 8 1 -0.000054773 -0.000058320 0.000062448 - 9 1 0.000067850 0.000029144 0.000066398 - 10 1 0.000152042 0.000044377 -0.000008649 - 11 1 0.000068886 -0.000005077 -0.000003018 - 12 1 0.000110808 -0.000026420 0.000095697 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001130001 RMS 0.000290044 - Final forces over variables, Energy=-4.17386847D+02: - -2.46941877D-05-1.23863493D-04 2.52654009D-06 5.62615730D-04 - 1.95061308D-03 1.06760097D-04 1.59975297D-05 3.11838302D-03 - -1.90653829D-04 1.35607225D-05-1.22790243D-04 1.63160453D-03 - -5.22526945D-04-3.55072433D-05-6.76836250D-04-5.40449586D-04 - 2.49646680D-04-4.18779225D-04-1.49366113D-04 8.41471225D-04 - 6.79249156D-05-3.73262587D-04-4.85508314D-06 4.19256226D-04 - -1.17114779D-04 4.93819570D-04-2.08243917D-04-1.15998523D-04 - -2.92174370D-04 5.63842435D-03-3.02884192D-04-1.06395475D-04 - 7.36816778D-05-2.12010025D-04-1.55213077D-05 1.64555845D-04 - -5.50918165D-05 1.41396901D-04 3.21474053D-04 6.46809404D-05 - -2.61527073D-05-4.00679360D-04-1.54427643D-04-6.11286826D-05 - 9.20380777D-05 - Leave Link 716 at Sun Aug 18 23:18:20 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001850448 RMS 0.000372177 - Search for a saddle point. - Step number 3 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - ITU= 0 0 0 - Eigenvalues --- -0.04907 0.00153 0.00327 0.00465 0.02962 - Eigenvalues --- 0.03291 0.04627 0.05402 0.06119 0.07611 - Eigenvalues --- 0.08334 0.08630 0.08733 0.10172 0.10883 - Eigenvalues --- 0.11443 0.14290 0.19694 0.23735 0.25372 - Eigenvalues --- 0.27409 0.35698 0.35853 0.36030 0.36228 - Eigenvalues --- 0.36375 0.37468 0.38181 0.41329 0.55517 - Eigenvectors required to have negative eigenvalues: - R8 R5 A15 A13 A14 - 1 -0.72988 0.62830 0.09666 0.09642 0.08561 - A18 A17 A16 D7 D6 - 1 -0.07411 -0.07320 -0.07302 -0.06380 0.05954 - RFO step: Lambda0=5.669794157D-06 Lambda=-1.32429473D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.03049503 RMS(Int)= 0.00491260 - Iteration 2 RMS(Cart)= 0.01352451 RMS(Int)= 0.00048848 - Iteration 3 RMS(Cart)= 0.00055021 RMS(Int)= 0.00000317 - Iteration 4 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000301 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 - ITry= 1 IFail=0 DXMaxC= 1.09D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53551 0.00005 0.00000 -0.00030 -0.00030 2.53522 - R2 2.53908 0.00004 0.00000 0.00028 0.00028 2.53936 - R3 2.53511 -0.00008 0.00000 -0.00024 -0.00024 2.53488 - R4 2.80793 0.00020 0.00000 0.00049 0.00049 2.80842 - R5 2.55868 0.00098 0.00000 -0.00396 -0.00396 2.55472 - R6 2.04734 0.00002 0.00000 0.00015 0.00015 2.04749 - R7 2.04763 -0.00004 0.00000 0.00006 0.00006 2.04769 - R8 2.49423 0.00022 0.00000 0.00968 0.00968 2.50391 - R9 2.04926 -0.00007 0.00000 -0.00021 -0.00021 2.04906 - R10 2.04878 0.00005 0.00000 -0.00001 -0.00001 2.04876 - R11 2.04864 -0.00008 0.00000 -0.00025 -0.00025 2.04839 - A1 1.78742 0.00098 0.00000 0.00661 0.00661 1.79402 - A2 1.97337 -0.00026 0.00000 -0.00224 -0.00224 1.97114 - A3 1.96812 -0.00009 0.00000 0.00065 0.00064 1.96876 - A4 1.86307 -0.00037 0.00000 -0.00389 -0.00388 1.85918 - A5 1.84843 -0.00028 0.00000 0.00073 0.00071 1.84914 - A6 2.00172 0.00010 0.00000 -0.00102 -0.00103 2.00069 - A7 1.86295 -0.00025 0.00000 -0.00049 -0.00048 1.86246 - A8 1.86874 -0.00003 0.00000 0.00036 0.00036 1.86910 - A9 1.94460 0.00035 0.00000 0.00135 0.00135 1.94595 - A10 1.86227 0.00006 0.00000 0.00017 0.00017 1.86244 - A11 1.97135 -0.00003 0.00000 -0.00099 -0.00099 1.97037 - A12 1.94793 -0.00011 0.00000 -0.00039 -0.00039 1.94754 - A13 1.81326 0.00018 0.00000 0.00067 0.00067 1.81393 - A14 1.83529 0.00001 0.00000 -0.00386 -0.00386 1.83143 - A15 1.81719 0.00019 0.00000 0.00138 0.00138 1.81857 - A16 1.99278 -0.00012 0.00000 -0.00056 -0.00056 1.99222 - A17 1.98482 -0.00006 0.00000 0.00195 0.00194 1.98676 - A18 1.99347 -0.00011 0.00000 0.00008 0.00008 1.99354 - A19 2.97812 0.00185 0.00000 0.05061 0.05061 3.02873 - D1 -1.00351 -0.00018 0.00000 -0.00438 -0.00438 -1.00789 - D2 -3.10030 -0.00008 0.00000 -0.00402 -0.00403 -3.10432 - D3 1.08458 -0.00006 0.00000 -0.00326 -0.00327 1.08131 - D4 -3.00156 -0.00019 0.00000 -0.00260 -0.00260 -3.00416 - D5 1.18484 -0.00009 0.00000 -0.00225 -0.00225 1.18259 - D6 -0.91347 -0.00007 0.00000 -0.00149 -0.00149 -0.91496 - D7 0.97520 -0.00000 0.00000 0.00039 0.00039 0.97559 - D8 -1.12158 0.00009 0.00000 0.00074 0.00075 -1.12084 - D9 3.06329 0.00012 0.00000 0.00150 0.00151 3.06480 - D10 0.49442 -0.00002 0.00000 -0.09079 -0.09079 0.40364 - D11 2.57175 -0.00001 0.00000 -0.09186 -0.09186 2.47989 - D12 -1.57100 -0.00024 0.00000 -0.09473 -0.09474 -1.66574 - D13 -1.14147 -0.00008 0.00000 0.02188 0.02188 -1.11960 - D14 3.04258 -0.00003 0.00000 0.02391 0.02391 3.06649 - D15 0.94087 0.00000 0.00000 0.02492 0.02492 0.96579 - Item Value Threshold Converged? - Maximum Force 0.001850 0.000450 NO - RMS Force 0.000372 0.000300 NO - Maximum Displacement 0.109114 0.001800 NO - RMS Displacement 0.044460 0.001200 NO - Predicted change in Energy=-6.536647D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:18:20 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.432508 -0.739394 -1.093524 - 2 9 0 -1.971654 0.423443 -0.133751 - 3 9 0 -0.582844 -0.712341 1.059070 - 4 6 0 0.249709 1.206377 0.010169 - 5 6 0 -0.683947 0.051172 -0.039190 - 6 6 0 2.584621 -0.093905 0.032997 - 7 1 0 1.462050 0.609721 0.053267 - 8 1 0 0.158243 1.784586 0.921897 - 9 1 0 0.239248 1.793965 -0.900215 - 10 1 0 2.382755 -0.926683 0.697427 - 11 1 0 3.347467 0.586644 0.393997 - 12 1 0 2.699978 -0.380535 -1.005997 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.154605 0.000000 - 3 F 2.158007 2.154442 0.000000 - 4 C 2.338714 2.359693 2.339833 0.000000 - 5 C 1.341580 1.343770 1.341399 1.486152 0.000000 - 6 C 3.284627 4.588583 3.386461 2.672652 3.272582 - 7 H 2.593182 3.443835 2.634593 1.351898 2.219421 - 8 H 3.283502 2.739264 2.608193 1.083485 2.153531 - 9 H 2.628028 2.711805 3.285757 1.083590 2.151971 - 10 H 3.341899 4.634067 2.995247 3.093890 3.302040 - 11 H 4.273091 5.347728 4.192496 3.182373 4.089826 - 12 H 3.154189 4.819890 3.892495 3.091068 3.545706 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.325015 0.000000 - 8 H 3.194712 1.958249 0.000000 - 9 H 3.152096 1.951104 1.823935 0.000000 - 10 H 1.084313 1.903464 3.514232 3.814316 0.000000 - 11 H 1.084159 1.916096 3.447447 3.576818 1.820136 - 12 H 1.083962 1.906597 3.855508 3.285549 1.816744 - 11 12 - 11 H 0.000000 - 12 H 1.820620 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.77D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.381244 -0.789685 -1.040242 - 2 9 0 -1.902896 0.390427 -0.073684 - 3 9 0 -0.482479 -0.711182 1.113959 - 4 6 0 0.317894 1.184634 0.000360 - 5 6 0 -0.611824 0.025207 0.000248 - 6 6 0 2.658115 -0.106270 0.000916 - 7 1 0 1.533379 0.593578 0.029988 - 8 1 0 0.244870 1.784365 0.899765 - 9 1 0 0.284192 1.750016 -0.923422 - 10 1 0 2.474952 -0.923478 0.689652 - 11 1 0 3.426167 0.585554 0.327838 - 12 1 0 2.750902 -0.417497 -1.033251 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.2243931 2.1023743 2.0886314 - Leave Link 202 at Sun Aug 18 23:18:20 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 18 primitive shells out of 204 were deleted. - There are 300 symmetry adapted cartesian basis functions of A symmetry. - There are 264 symmetry adapted basis functions of A symmetry. - 264 basis functions, 414 primitive gaussians, 300 cartesian basis functions - 26 alpha electrons 25 beta electrons - nuclear repulsion energy 270.0420440398 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Aug 18 23:18:21 2019, MaxMem= 671088640 cpu: 1.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 264 RedAO= T EigKep= 7.02D-04 NBF= 264 - NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 300 300 300 300 300 MxSgAt= 12 MxSgA2= 12. - Leave Link 302 at Sun Aug 18 23:18:21 2019, MaxMem= 671088640 cpu: 6.9 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Aug 18 23:18:21 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "./Gau-35216.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999990 -0.001710 -0.003115 0.002831 Ang= -0.52 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -417.162210328760 - Leave Link 401 at Sun Aug 18 23:18:22 2019, MaxMem= 671088640 cpu: 17.7 elap: 0.9 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 670899936 LenY= 670809495 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -417.385380715735 - DIIS: error= 3.16D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.385380715735 IErMin= 1 ErrMin= 3.16D-03 - ErrMax= 3.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-03 BMatP= 5.20D-03 - IDIUse=3 WtCom= 9.68D-01 WtEn= 3.16D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.759 Goal= None Shift= 0.000 - Gap= 0.977 Goal= None Shift= 0.000 - GapD= 0.759 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.26D-04 MaxDP=3.84D-03 OVMax= 1.43D-02 - - Cycle 2 Pass 0 IDiag 1: - RMSU= 1.26D-04 CP: 1.00D+00 - E= -417.386883960104 Delta-E= -0.001503244370 Rises=F Damp=F - DIIS: error= 5.61D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386883960104 IErMin= 2 ErrMin= 5.61D-04 - ErrMax= 5.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 5.20D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.61D-03 - Coeff-Com: -0.123D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.122D+00 0.112D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=2.92D-05 MaxDP=1.06D-03 DE=-1.50D-03 OVMax= 4.90D-03 - - Cycle 3 Pass 0 IDiag 1: - RMSU= 1.77D-05 CP: 1.00D+00 1.18D+00 - E= -417.386953083125 Delta-E= -0.000069123020 Rises=F Damp=F - DIIS: error= 1.38D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386953083125 IErMin= 3 ErrMin= 1.38D-04 - ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 1.17D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 - Coeff-Com: -0.252D-01 0.138D+00 0.888D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.252D-01 0.137D+00 0.888D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=7.12D-06 MaxDP=2.07D-04 DE=-6.91D-05 OVMax= 1.13D-03 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -417.386921806992 Delta-E= 0.000031276133 Rises=F Damp=F - DIIS: error= 8.66D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386921806992 IErMin= 1 ErrMin= 8.66D-05 - ErrMax= 8.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-06 BMatP= 8.56D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=7.12D-06 MaxDP=2.07D-04 DE= 3.13D-05 OVMax= 6.12D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 8.07D-06 CP: 1.00D+00 - E= -417.386922062264 Delta-E= -0.000000255272 Rises=F Damp=F - DIIS: error= 9.13D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386922062264 IErMin= 1 ErrMin= 8.66D-05 - ErrMax= 9.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-06 BMatP= 8.56D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.505D+00 0.495D+00 - Coeff: 0.505D+00 0.495D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=2.58D-06 MaxDP=8.48D-05 DE=-2.55D-07 OVMax= 3.73D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 2.17D-06 CP: 1.00D+00 8.27D-01 - E= -417.386923499915 Delta-E= -0.000001437650 Rises=F Damp=F - DIIS: error= 1.37D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386923499915 IErMin= 3 ErrMin= 1.37D-05 - ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-08 BMatP= 8.56D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.727D-01 0.239D-01 0.105D+01 - Coeff: -0.727D-01 0.239D-01 0.105D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=9.76D-07 MaxDP=4.52D-05 DE=-1.44D-06 OVMax= 1.61D-04 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 6.67D-07 CP: 1.00D+00 9.11D-01 1.10D+00 - E= -417.386923542860 Delta-E= -0.000000042945 Rises=F Damp=F - DIIS: error= 4.50D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.386923542860 IErMin= 4 ErrMin= 4.50D-06 - ErrMax= 4.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-09 BMatP= 9.65D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.211D-01-0.139D-01 0.516D-01 0.983D+00 - Coeff: -0.211D-01-0.139D-01 0.516D-01 0.983D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=3.41D-07 MaxDP=1.75D-05 DE=-4.29D-08 OVMax= 5.19D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.60D-07 CP: 1.00D+00 9.34D-01 1.13D+00 1.34D+00 - E= -417.386923547067 Delta-E= -0.000000004208 Rises=F Damp=F - DIIS: error= 3.15D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.386923547067 IErMin= 5 ErrMin= 3.15D-06 - ErrMax= 3.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 6.49D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.757D-02-0.109D-01-0.216D+00 0.412D+00 0.808D+00 - Coeff: 0.757D-02-0.109D-01-0.216D+00 0.412D+00 0.808D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.48D-07 MaxDP=7.16D-06 DE=-4.21D-09 OVMax= 2.56D-05 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 6.29D-08 CP: 1.00D+00 9.41D-01 1.15D+00 1.51D+00 9.97D-01 - E= -417.386923548156 Delta-E= -0.000000001089 Rises=F Damp=F - DIIS: error= 7.57D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -417.386923548156 IErMin= 6 ErrMin= 7.57D-07 - ErrMax= 7.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 2.39D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.321D-02-0.173D-02-0.597D-01 0.448D-01 0.208D+00 0.806D+00 - Coeff: 0.321D-02-0.173D-02-0.597D-01 0.448D-01 0.208D+00 0.806D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=4.08D-08 MaxDP=2.56D-06 DE=-1.09D-09 OVMax= 4.77D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.99D-08 CP: 1.00D+00 9.43D-01 1.15D+00 1.55D+00 1.08D+00 - CP: 1.28D+00 - E= -417.386923548208 Delta-E= -0.000000000052 Rises=F Damp=F - DIIS: error= 2.91D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -417.386923548208 IErMin= 7 ErrMin= 2.91D-07 - ErrMax= 2.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-11 BMatP= 1.42D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.874D-03 0.230D-02 0.350D-01-0.909D-01-0.128D+00 0.269D+00 - Coeff-Com: 0.913D+00 - Coeff: -0.874D-03 0.230D-02 0.350D-01-0.909D-01-0.128D+00 0.269D+00 - Coeff: 0.913D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=2.26D-08 MaxDP=1.37D-06 DE=-5.18D-11 OVMax= 3.70D-06 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 8.17D-09 CP: 1.00D+00 9.44D-01 1.15D+00 1.56D+00 1.14D+00 - CP: 1.51D+00 1.21D+00 - E= -417.386923548223 Delta-E= -0.000000000015 Rises=F Damp=F - DIIS: error= 1.03D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -417.386923548223 IErMin= 8 ErrMin= 1.03D-07 - ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-12 BMatP= 3.34D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.511D-03 0.706D-03 0.135D-01-0.234D-01-0.448D-01-0.446D-01 - Coeff-Com: 0.203D+00 0.896D+00 - Coeff: -0.511D-03 0.706D-03 0.135D-01-0.234D-01-0.448D-01-0.446D-01 - Coeff: 0.203D+00 0.896D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=6.87D-09 MaxDP=3.83D-07 DE=-1.52D-11 OVMax= 1.07D-06 - - SCF Done: E(UM062X) = -417.386923548 A.U. after 11 cycles - NFock= 11 Conv=0.69D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5044 - = 0.000000000000E+00 - KE= 4.153977129087D+02 PE=-1.527256796149D+03 EE= 4.244301156520D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7589, after 0.7500 - Leave Link 502 at Sun Aug 18 23:19:11 2019, MaxMem= 671088640 cpu: 978.8 elap: 49.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.87D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 45. - PRISM was handed 670532543 working-precision words and 4501 shell-pairs - IPart= 0 NShTot= 4501 NBatch= 67 AvBLen= 67.2 - PrSmSu: NxtVal= 46. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 2. - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - IPart= 4 NShTot= 250 NBatch= 49 AvBLen= 5.1 - IPart= 19 NShTot= 208 NBatch= 26 AvBLen= 8.0 - IPart= 18 NShTot= 208 NBatch= 26 AvBLen= 8.0 - IPart= 0 NShTot= 271 NBatch= 64 AvBLen= 4.2 - IPart= 9 NShTot= 227 NBatch= 32 AvBLen= 7.1 - IPart= 16 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 10 NShTot= 221 NBatch= 29 AvBLen= 7.6 - IPart= 2 NShTot= 261 NBatch= 58 AvBLen= 4.5 - IPart= 3 NShTot= 255 NBatch= 54 AvBLen= 4.7 - IPart= 6 NShTot= 238 NBatch= 38 AvBLen= 6.3 - IPart= 15 NShTot= 211 NBatch= 27 AvBLen= 7.8 - IPart= 13 NShTot= 217 NBatch= 28 AvBLen= 7.8 - IPart= 14 NShTot= 214 NBatch= 27 AvBLen= 7.9 - IPart= 1 NShTot= 264 NBatch= 61 AvBLen= 4.3 - IPart= 17 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 7 NShTot= 235 NBatch= 36 AvBLen= 6.5 - IPart= 12 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 8 NShTot= 229 NBatch= 33 AvBLen= 6.9 - IPart= 5 NShTot= 247 NBatch= 46 AvBLen= 5.4 - IPart= 11 NShTot= 220 NBatch= 28 AvBLen= 7.9 - PrSmSu: NxtVal= 41. - Entering OneElI... - Calculate potential energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 25. - PRISM was handed 33440025 working-precision words and 4278 shell-pairs - PRISM was handed 33440025 working-precision words and 4278 shell-pairs - PRISM was handed 33440025 working-precision words and 4278 shell-pairs - PRISM was handed 33440025 working-precision words and 4278 shell-pairs - PRISM was handed 33440025 working-precision words and 4278 shell-pairs - PRISM was handed 33440025 working-precision words and 4278 shell-pairs - PRISM was handed 33440025 working-precision words and 4278 shell-pairs - PRISM was handed 33440025 working-precision words and 4278 shell-pairs - PRISM was handed 33440025 working-precision words and 4278 shell-pairs - PRISM was handed 33440025 working-precision words and 4278 shell-pairs - PRISM was handed 33440025 working-precision words and 4278 shell-pairs - PRISM was handed 33440025 working-precision words and 4278 shell-pairs - PRISM was handed 33440025 working-precision words and 4278 shell-pairs - PRISM was handed 33440025 working-precision words and 4278 shell-pairs - PRISM was handed 33440025 working-precision words and 4278 shell-pairs - PRISM was handed 33440025 working-precision words and 4278 shell-pairs - PRISM was handed 33440025 working-precision words and 4278 shell-pairs - PRISM was handed 33440025 working-precision words and 4278 shell-pairs - PRISM was handed 33440025 working-precision words and 4278 shell-pairs - PRISM was handed 33440025 working-precision words and 4278 shell-pairs - IPart= 16 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 12 NShTot= 2436 NBatch= 203 AvBLen= 12.0 - IPart= 10 NShTot= 2460 NBatch= 205 AvBLen= 12.0 - IPart= 17 NShTot= 2376 NBatch= 198 AvBLen= 12.0 - IPart= 14 NShTot= 2400 NBatch= 200 AvBLen= 12.0 - IPart= 7 NShTot= 2532 NBatch= 211 AvBLen= 12.0 - IPart= 2 NShTot= 2916 NBatch= 243 AvBLen= 12.0 - IPart= 8 NShTot= 2508 NBatch= 209 AvBLen= 12.0 - IPart= 9 NShTot= 2496 NBatch= 208 AvBLen= 12.0 - IPart= 18 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 0 NShTot= 3048 NBatch= 254 AvBLen= 12.0 - IPart= 11 NShTot= 2448 NBatch= 204 AvBLen= 12.0 - IPart= 5 NShTot= 2724 NBatch= 227 AvBLen= 12.0 - IPart= 1 NShTot= 2976 NBatch= 248 AvBLen= 12.0 - IPart= 13 NShTot= 2436 NBatch= 203 AvBLen= 12.0 - IPart= 19 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 15 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 4 NShTot= 2772 NBatch= 231 AvBLen= 12.0 - IPart= 6 NShTot= 2568 NBatch= 214 AvBLen= 12.0 - IPart= 3 NShTot= 2808 NBatch= 234 AvBLen= 12.0 - PrSmSu: NxtVal= 501. - Force l701 out - I= 0 X= 7.334995398177D-01 Y= 6.200730450546D-01 Z= -3.489504327888D-03 - I= 1 X= 2.264552820879D+00 Y= -1.296025952724D+01 Z= -1.774844047535D+01 - I= 2 X= -2.156577016710D+01 Y= 6.961839241316D+00 Z= -1.214796368361D+00 - I= 3 X= 7.346754516740D-01 Y= -1.159366202970D+01 Z= 1.891963254546D+01 - I= 4 X= 6.088487944237D+00 Y= 7.835566129461D+00 Z= 5.146758049802D-02 - I= 5 X= 2.190333766398D+00 Y= 4.416235149768D+00 Z= -1.667058423861D-02 - I= 6 X= 4.905138405792D+00 Y= 4.633751599548D-01 Z= 6.627102255722D-02 - I= 7 X= 7.811828861003D-01 Y= 5.495772844191D-01 Z= 6.439842809965D-02 - I= 8 X= 2.536693669545D-01 Y= 3.072077512654D+00 Z= 3.291671873257D+00 - I= 9 X= 4.168933133908D-01 Y= 2.945013993522D+00 Z= -3.367656592691D+00 - I= 10 X= 2.429217100460D-01 Y= -2.598989387171D+00 Z= 2.139238004532D+00 - I= 11 X= 2.739259308647D+00 Y= 1.885277937206D+00 Z= 9.374114206261D-01 - I= 12 X= 9.486551929856D-01 Y= -9.760514641907D-01 Z= -3.122526854394D+00 - Leave Link 701 at Sun Aug 18 23:19:11 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Aug 18 23:19:11 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670565350 working-precision words and 4505 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 10149765 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431534 working-precision words and 4505 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431534 working-precision words and 4505 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431534 working-precision words and 4505 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431534 working-precision words and 4505 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431534 working-precision words and 4505 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431534 working-precision words and 4505 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431534 working-precision words and 4505 shell-pairs - PrismC was handed 33431534 working-precision words and 4505 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431534 working-precision words and 4505 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431534 working-precision words and 4505 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431534 working-precision words and 4505 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431534 working-precision words and 4505 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431534 working-precision words and 4505 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431534 working-precision words and 4505 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431534 working-precision words and 4505 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431534 working-precision words and 4505 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431534 working-precision words and 4505 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431534 working-precision words and 4505 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431534 working-precision words and 4505 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431534 working-precision words and 4505 shell-pairs - IPart= 6 NShTot= 389541 NShNF= 389541 NShFF= 0 MinMC= 7 - NShCPU= 389541 NBCPU= 10404 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 397103 NShNF= 397103 NShFF= 0 MinMC= 7 - NShCPU= 397103 NBCPU= 10637 AvBCPU= 37.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 388509 NShNF= 388509 NShFF= 0 MinMC= 7 - NShCPU= 388509 NBCPU= 10093 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 390235 NShNF= 390235 NShFF= 0 MinMC= 7 - NShCPU= 390235 NBCPU= 10151 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 386771 NShNF= 386771 NShFF= 0 MinMC= 7 - NShCPU= 386771 NBCPU= 10369 AvBCPU= 37.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 398066 NShNF= 398066 NShFF= 0 MinMC= 7 - NShCPU= 398066 NBCPU= 10076 AvBCPU= 39.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 407664 NShNF= 407664 NShFF= 0 MinMC= 7 - NShCPU= 407664 NBCPU= 10798 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 406381 NShNF= 406381 NShFF= 0 MinMC= 7 - NShCPU= 406381 NBCPU= 10188 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 394838 NShNF= 394838 NShFF= 0 MinMC= 7 - NShCPU= 394838 NBCPU= 10284 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 396319 NShNF= 396319 NShFF= 0 MinMC= 7 - NShCPU= 396319 NBCPU= 10249 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 399167 NShNF= 399167 NShFF= 0 MinMC= 7 - NShCPU= 399167 NBCPU= 10691 AvBCPU= 37.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 400765 NShNF= 400765 NShFF= 0 MinMC= 7 - NShCPU= 400765 NBCPU= 10896 AvBCPU= 36.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 398879 NShNF= 398879 NShFF= 0 MinMC= 7 - NShCPU= 398879 NBCPU= 10143 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 398075 NShNF= 398075 NShFF= 0 MinMC= 7 - NShCPU= 398075 NBCPU= 10737 AvBCPU= 37.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 394747 NShNF= 394747 NShFF= 0 MinMC= 7 - NShCPU= 394747 NBCPU= 10569 AvBCPU= 37.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 371582 NShNF= 371582 NShFF= 0 MinMC= 7 - NShCPU= 371582 NBCPU= 10622 AvBCPU= 35.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 399362 NShNF= 399362 NShFF= 0 MinMC= 7 - NShCPU= 399362 NBCPU= 10335 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 402473 NShNF= 402473 NShFF= 0 MinMC= 7 - NShCPU= 402473 NBCPU= 10588 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 390555 NShNF= 390555 NShFF= 0 MinMC= 7 - NShCPU= 390555 NBCPU= 10156 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 400328 NShNF= 400328 NShFF= 0 MinMC= 7 - NShCPU= 400328 NBCPU= 10234 AvBCPU= 39.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 10802177 LenVP= 33431535 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.83 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 45150 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 16 12599 of 14308 points in 13 batches and 73 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 10 11019 of 11912 points in 12 batches and 72 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 14 10170 of 10662 points in 11 batches and 52 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 17 10964 of 12074 points in 10 batches and 83 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 0 12882 of 15000 points in 13 batches and 72 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 5 10329 of 11294 points in 13 batches and 75 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 7 11786 of 12952 points in 13 batches and 75 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 9 11228 of 12046 points in 12 batches and 75 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 15 11556 of 12790 points in 12 batches and 68 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 1 13013 of 14300 points in 12 batches and 64 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 8 12632 of 13794 points in 14 batches and 76 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 2 10722 of 11006 points in 10 batches and 44 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 12 13906 of 15746 points in 14 batches and 74 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 19 10733 of 11378 points in 10 batches and 53 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 11 14381 of 16120 points in 13 batches and 80 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 6 14616 of 17410 points in 17 batches and 96 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 18 13081 of 13648 points in 10 batches and 49 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 3 11096 of 11842 points in 12 batches and 62 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 13 12503 of 13240 points in 10 batches and 67 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 4 15033 of 17690 points in 17 batches and 97 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - Force at end of L703 - I= 0 X= 7.334995398177D-01 Y= 6.200730450546D-01 Z= -3.489504327888D-03 - I= 1 X= 1.016906643962D-04 Y= -2.221591502760D-05 Z= 5.296028558277D-05 - I= 2 X= 6.565078626153D-05 Y= 2.732858775722D-05 Z= 7.350607241774D-06 - I= 3 X= -8.514647417646D-05 Y= -1.582133465838D-05 Z= 6.260399644376D-05 - I= 4 X= -2.233553535458D-04 Y= 3.729033163902D-04 Z= -2.569403321849D-04 - I= 5 X= 8.355101636903D-05 Y= -1.287490082342D-04 Z= -5.564078058601D-05 - I= 6 X= 2.173489939841D-04 Y= -4.257196121421D-05 Z= -4.418901337957D-04 - I= 7 X= -2.154822017986D-04 Y= -1.725629741534D-04 Z= 6.139286246006D-04 - I= 8 X= 5.931897026507D-05 Y= 1.521457595466D-06 Z= 1.107861359984D-06 - I= 9 X= 9.381021602195D-06 Y= 2.463752379001D-06 Z= -4.179267117888D-05 - I= 10 X= -1.701670041598D-06 Y= -7.928250824740D-06 Z= 2.356075397048D-05 - I= 11 X= -3.481689471840D-06 Y= -2.970097362853D-05 Z= 2.945315022262D-05 - I= 12 X= -7.774063972010D-06 Y= 1.533330367676D-05 Z= 5.298638543927D-06 - Leave Link 703 at Sun Aug 18 23:19:24 2019, MaxMem= 671088640 cpu: 246.1 elap: 12.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 469 IFX = 514 IFXYZ = 550 - IFFX = 586 IFFFX = 586 IFLen = 45 - IFFLen= 0 IFFFLn= 0 IEDerv= 586 - LEDerv= 1781 IFroze= 2809 ICStrt= 142870 - Dipole = 7.33499540D-01 6.20073045D-01-3.48950433D-03 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 0.000101691 -0.000022216 0.000052960 - 2 9 0.000065651 0.000027329 0.000007351 - 3 9 -0.000085146 -0.000015821 0.000062604 - 4 6 -0.000223355 0.000372903 -0.000256940 - 5 6 0.000083551 -0.000128749 -0.000055641 - 6 6 0.000217349 -0.000042572 -0.000441890 - 7 1 -0.000215482 -0.000172563 0.000613929 - 8 1 0.000059319 0.000001521 0.000001108 - 9 1 0.000009381 0.000002464 -0.000041793 - 10 1 -0.000001702 -0.000007928 0.000023561 - 11 1 -0.000003482 -0.000029701 0.000029453 - 12 1 -0.000007774 0.000015333 0.000005299 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000613929 RMS 0.000168102 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1780 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 -0.000100368 0.000023908 -0.000054717 - 2 9 -0.000065563 -0.000026870 -0.000009506 - 3 9 0.000086617 0.000016969 -0.000060242 - 4 6 0.000216054 -0.000379907 0.000252892 - 5 6 -0.000084339 0.000127720 0.000056812 - 6 6 -0.000227272 0.000032829 0.000437709 - 7 1 0.000230130 0.000186390 -0.000604498 - 8 1 -0.000059283 -0.000001247 -0.000002499 - 9 1 -0.000010346 -0.000003430 0.000041496 - 10 1 0.000002270 0.000008486 -0.000023317 - 11 1 0.000004264 0.000030386 -0.000028640 - 12 1 0.000007838 -0.000015234 -0.000005489 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000604498 RMS 0.000168102 - Final forces over variables, Energy=-4.17386924D+02: - 4.52766273D-05 4.17995407D-05-8.47245064D-05 2.00566582D-04 - 9.77448589D-04 2.43621132D-05-4.09900945D-05 2.15340565D-04 - -7.29119813D-05 4.53968198D-05-7.53446945D-05 9.80215846D-04 - -2.55948843D-04-9.00585881D-05-3.70396472D-04-2.83485004D-04 - 9.98434190D-05-2.49564838D-04-3.31038941D-05 3.46189518D-04 - 6.21062997D-05-3.39096157D-05-1.08574341D-04 1.78745235D-04 - 9.20816225D-06 1.89068313D-04-1.20777400D-04-6.09883931D-05 - -1.14994481D-04 1.85044751D-03-1.76986377D-04-7.92508318D-05 - -5.74925145D-05-1.88603475D-04-9.08679297D-05-6.91096123D-05 - -3.37888830D-06 9.43566568D-05 1.16114974D-04-2.32537696D-05 - -9.29481749D-06-2.42082785D-04-8.42837249D-05-3.40769130D-05 - 4.39481203D-06 - Leave Link 716 at Sun Aug 18 23:19:24 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000347761 RMS 0.000093097 - Search for a saddle point. - Step number 4 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 2 3 4 - ITU= 0 0 0 0 - Eigenvalues --- -0.04907 0.00138 0.00270 0.00494 0.02960 - Eigenvalues --- 0.03298 0.04582 0.05401 0.06119 0.07609 - Eigenvalues --- 0.08334 0.08630 0.08734 0.10170 0.10883 - Eigenvalues --- 0.11444 0.14251 0.19685 0.23732 0.25363 - Eigenvalues --- 0.27409 0.35698 0.35853 0.36029 0.36228 - Eigenvalues --- 0.36375 0.37466 0.38179 0.41328 0.55517 - Eigenvectors required to have negative eigenvalues: - R8 R5 A15 A13 A14 - 1 -0.72992 0.62825 0.09679 0.09654 0.08559 - A18 A17 A16 D7 D6 - 1 -0.07399 -0.07324 -0.07284 -0.06358 0.05959 - RFO step: Lambda0=1.407225647D-07 Lambda=-2.24094498D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.02263841 RMS(Int)= 0.00141603 - Iteration 2 RMS(Cart)= 0.00309518 RMS(Int)= 0.00000596 - Iteration 3 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000174 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 - ITry= 1 IFail=0 DXMaxC= 6.98D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53522 0.00001 0.00000 -0.00018 -0.00018 2.53504 - R2 2.53936 0.00006 0.00000 0.00014 0.00014 2.53950 - R3 2.53488 -0.00005 0.00000 0.00007 0.00007 2.53495 - R4 2.80842 -0.00001 0.00000 -0.00002 -0.00002 2.80840 - R5 2.55472 -0.00010 0.00000 -0.00265 -0.00265 2.55207 - R6 2.04749 0.00000 0.00000 0.00019 0.00019 2.04768 - R7 2.04769 -0.00004 0.00000 0.00001 0.00001 2.04769 - R8 2.50391 -0.00022 0.00000 -0.00036 -0.00036 2.50355 - R9 2.04906 -0.00002 0.00000 -0.00014 -0.00014 2.04891 - R10 2.04876 0.00001 0.00000 0.00004 0.00004 2.04880 - R11 2.04839 0.00001 0.00000 0.00006 0.00006 2.04845 - A1 1.79402 0.00035 0.00000 0.00556 0.00556 1.79958 - A2 1.97114 -0.00008 0.00000 -0.00172 -0.00172 1.96941 - A3 1.96876 -0.00008 0.00000 -0.00048 -0.00048 1.96827 - A4 1.85918 -0.00014 0.00000 -0.00177 -0.00177 1.85742 - A5 1.84914 -0.00005 0.00000 0.00099 0.00098 1.85013 - A6 2.00069 0.00003 0.00000 -0.00159 -0.00160 1.99909 - A7 1.86246 -0.00010 0.00000 -0.00004 -0.00004 1.86242 - A8 1.86910 0.00001 0.00000 0.00014 0.00014 1.86924 - A9 1.94595 0.00007 0.00000 0.00032 0.00032 1.94627 - A10 1.86244 0.00004 0.00000 -0.00020 -0.00020 1.86224 - A11 1.97037 0.00008 0.00000 -0.00011 -0.00011 1.97025 - A12 1.94754 -0.00011 0.00000 -0.00011 -0.00011 1.94743 - A13 1.81393 0.00001 0.00000 0.00063 0.00063 1.81456 - A14 1.83143 -0.00003 0.00000 -0.00135 -0.00135 1.83008 - A15 1.81857 0.00002 0.00000 0.00052 0.00052 1.81908 - A16 1.99222 0.00003 0.00000 0.00024 0.00024 1.99246 - A17 1.98676 -0.00001 0.00000 0.00035 0.00035 1.98710 - A18 1.99354 -0.00001 0.00000 -0.00041 -0.00041 1.99313 - A19 3.02873 0.00028 0.00000 0.01511 0.01511 3.04384 - D1 -1.00789 -0.00009 0.00000 -0.01485 -0.01485 -1.02275 - D2 -3.10432 -0.00007 0.00000 -0.01495 -0.01495 -3.11928 - D3 1.08131 -0.00009 0.00000 -0.01453 -0.01453 1.06678 - D4 -3.00416 -0.00009 0.00000 -0.01518 -0.01517 -3.01934 - D5 1.18259 -0.00006 0.00000 -0.01528 -0.01527 1.16732 - D6 -0.91496 -0.00009 0.00000 -0.01486 -0.01486 -0.92981 - D7 0.97559 0.00002 0.00000 -0.01080 -0.01080 0.96479 - D8 -1.12084 0.00004 0.00000 -0.01090 -0.01090 -1.13174 - D9 3.06480 0.00001 0.00000 -0.01048 -0.01048 3.05432 - D10 0.40364 -0.00005 0.00000 -0.05317 -0.05317 0.35047 - D11 2.47989 -0.00003 0.00000 -0.05327 -0.05327 2.42661 - D12 -1.66574 -0.00010 0.00000 -0.05554 -0.05555 -1.72129 - D13 -1.11960 -0.00001 0.00000 0.01009 0.01009 -1.10951 - D14 3.06649 -0.00004 0.00000 0.01013 0.01013 3.07662 - D15 0.96579 -0.00002 0.00000 0.01097 0.01097 0.97676 - Item Value Threshold Converged? - Maximum Force 0.000348 0.000450 YES - RMS Force 0.000093 0.000300 YES - Maximum Displacement 0.069771 0.001800 NO - RMS Displacement 0.025700 0.001200 NO - Predicted change in Energy=-1.125940D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:19:24 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.457686 -0.722330 -1.117334 - 2 9 0 -1.976954 0.435148 -0.120249 - 3 9 0 -0.582918 -0.730424 1.037084 - 4 6 0 0.251546 1.199696 0.011021 - 5 6 0 -0.690936 0.052105 -0.047088 - 6 6 0 2.590576 -0.091971 0.039044 - 7 1 0 1.461365 0.600795 0.049698 - 8 1 0 0.162947 1.770709 0.927675 - 9 1 0 0.242296 1.796286 -0.893506 - 10 1 0 2.406427 -0.903276 0.734348 - 11 1 0 3.349953 0.609206 0.366373 - 12 1 0 2.696505 -0.412894 -0.990919 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.154555 0.000000 - 3 F 2.158070 2.154371 0.000000 - 4 C 2.338885 2.359656 2.339765 0.000000 - 5 C 1.341485 1.343843 1.341436 1.486141 0.000000 - 6 C 3.320612 4.600604 3.387443 2.672125 3.285802 - 7 H 2.606795 3.446499 2.631762 1.350497 2.223247 - 8 H 3.283671 2.731491 2.612270 1.083587 2.152413 - 9 H 2.623643 2.715822 3.285182 1.083593 2.151630 - 10 H 3.415350 4.662161 3.009604 3.096645 3.334225 - 11 H 4.297963 5.351918 4.208555 3.174127 4.100011 - 12 H 3.171853 4.828919 3.868881 3.095506 3.547083 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.324823 0.000000 - 8 H 3.186318 1.955871 0.000000 - 9 H 3.154296 1.950631 1.823088 0.000000 - 10 H 1.084239 1.903711 3.495823 3.823743 0.000000 - 11 H 1.084180 1.914972 3.438190 3.557244 1.820233 - 12 H 1.083991 1.906835 3.855910 3.303499 1.816911 - 11 12 - 11 H 0.000000 - 12 H 1.820419 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 8.22D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.407112 -0.778347 -1.054043 - 2 9 0 -1.903145 0.401916 -0.048573 - 3 9 0 -0.473704 -0.726501 1.102376 - 4 6 0 0.325148 1.176692 0.000471 - 5 6 0 -0.614154 0.025030 0.000139 - 6 6 0 2.669015 -0.106483 0.000711 - 7 1 0 1.537861 0.582832 0.022829 - 8 1 0 0.259308 1.772871 0.902911 - 9 1 0 0.289025 1.747690 -0.919761 - 10 1 0 2.506949 -0.898565 0.723148 - 11 1 0 3.434312 0.605916 0.287510 - 12 1 0 2.748140 -0.455790 -1.022402 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.2253123 2.0915867 2.0781609 - Leave Link 202 at Sun Aug 18 23:19:24 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 18 primitive shells out of 204 were deleted. - There are 300 symmetry adapted cartesian basis functions of A symmetry. - There are 264 symmetry adapted basis functions of A symmetry. - 264 basis functions, 414 primitive gaussians, 300 cartesian basis functions - 26 alpha electrons 25 beta electrons - nuclear repulsion energy 269.8354331553 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Aug 18 23:19:24 2019, MaxMem= 671088640 cpu: 1.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 264 RedAO= T EigKep= 6.93D-04 NBF= 264 - NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 300 300 300 300 300 MxSgAt= 12 MxSgA2= 12. - Leave Link 302 at Sun Aug 18 23:19:24 2019, MaxMem= 671088640 cpu: 6.6 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Aug 18 23:19:25 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "./Gau-35216.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999987 -0.004044 -0.002752 0.001328 Ang= -0.58 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -417.162335330849 - Leave Link 401 at Sun Aug 18 23:19:26 2019, MaxMem= 671088640 cpu: 20.7 elap: 1.1 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 670899936 LenY= 670809495 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -417.386362119234 - DIIS: error= 2.20D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386362119234 IErMin= 1 ErrMin= 2.20D-03 - ErrMax= 2.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-03 BMatP= 2.11D-03 - IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.759 Goal= None Shift= 0.000 - Gap= 0.977 Goal= None Shift= 0.000 - GapD= 0.759 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=7.15D-05 MaxDP=2.54D-03 OVMax= 8.19D-03 - - Cycle 2 Pass 0 IDiag 1: - RMSU= 7.15D-05 CP: 1.00D+00 - E= -417.386966752259 Delta-E= -0.000604633025 Rises=F Damp=F - DIIS: error= 3.44D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386966752259 IErMin= 2 ErrMin= 3.44D-04 - ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-05 BMatP= 2.11D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03 - Coeff-Com: -0.128D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.128D+00 0.113D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.67D-05 MaxDP=7.00D-04 DE=-6.05D-04 OVMax= 2.42D-03 - - Cycle 3 Pass 0 IDiag 1: - RMSU= 8.54D-06 CP: 1.00D+00 1.20D+00 - E= -417.386992596037 Delta-E= -0.000025843778 Rises=F Damp=F - DIIS: error= 5.67D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386992596037 IErMin= 3 ErrMin= 5.67D-05 - ErrMax= 5.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 4.64D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.488D-02-0.446D-01 0.105D+01 - Coeff: -0.488D-02-0.446D-01 0.105D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=3.83D-06 MaxDP=1.17D-04 DE=-2.58D-05 OVMax= 5.28D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -417.386937424843 Delta-E= 0.000055171195 Rises=F Damp=F - DIIS: error= 4.27D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386937424843 IErMin= 1 ErrMin= 4.27D-05 - ErrMax= 4.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-06 BMatP= 3.20D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=3.83D-06 MaxDP=1.17D-04 DE= 5.52D-05 OVMax= 1.75D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 5.97D-06 CP: 1.00D+00 - E= -417.386937635892 Delta-E= -0.000000211049 Rises=F Damp=F - DIIS: error= 4.75D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386937635892 IErMin= 1 ErrMin= 4.27D-05 - ErrMax= 4.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 3.20D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.428D+00 0.572D+00 - Coeff: 0.428D+00 0.572D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.26D-06 MaxDP=3.94D-05 DE=-2.11D-07 OVMax= 1.14D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.23D-06 CP: 1.00D+00 9.49D-01 - E= -417.386937900897 Delta-E= -0.000000265005 Rises=F Damp=F - DIIS: error= 1.12D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386937900897 IErMin= 3 ErrMin= 1.12D-05 - ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.98D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.346D-01 0.174D+00 0.861D+00 - Coeff: -0.346D-01 0.174D+00 0.861D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=4.43D-07 MaxDP=1.77D-05 DE=-2.65D-07 OVMax= 3.82D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 3.17D-07 CP: 1.00D+00 9.98D-01 9.29D-01 - E= -417.386937920290 Delta-E= -0.000000019393 Rises=F Damp=F - DIIS: error= 2.53D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.386937920290 IErMin= 4 ErrMin= 2.53D-06 - ErrMax= 2.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 1.21D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.149D-01 0.329D-01 0.206D+00 0.776D+00 - Coeff: -0.149D-01 0.329D-01 0.206D+00 0.776D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=9.97D-08 MaxDP=4.95D-06 DE=-1.94D-08 OVMax= 1.47D-05 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 8.72D-08 CP: 1.00D+00 1.00D+00 9.38D-01 1.10D+00 - E= -417.386937921077 Delta-E= -0.000000000787 Rises=F Damp=F - DIIS: error= 1.28D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.386937921077 IErMin= 5 ErrMin= 1.28D-06 - ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-10 BMatP= 2.21D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.365D-02-0.292D-01-0.133D+00 0.216D+00 0.943D+00 - Coeff: 0.365D-02-0.292D-01-0.133D+00 0.216D+00 0.943D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=7.05D-08 MaxDP=3.36D-06 DE=-7.87D-10 OVMax= 9.96D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 3.22D-08 CP: 1.00D+00 1.01D+00 9.47D-01 1.29D+00 1.02D+00 - E= -417.386937921302 Delta-E= -0.000000000225 Rises=F Damp=F - DIIS: error= 3.57D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -417.386937921302 IErMin= 6 ErrMin= 3.57D-07 - ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-11 BMatP= 4.68D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.190D-02-0.106D-01-0.512D-01 0.194D-01 0.270D+00 0.770D+00 - Coeff: 0.190D-02-0.106D-01-0.512D-01 0.194D-01 0.270D+00 0.770D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.21D-08 MaxDP=5.67D-07 DE=-2.25D-10 OVMax= 2.36D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 9.03D-09 CP: 1.00D+00 1.01D+00 9.50D-01 1.31D+00 1.06D+00 - CP: 1.12D+00 - E= -417.386937921314 Delta-E= -0.000000000013 Rises=F Damp=F - DIIS: error= 1.38D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -417.386937921314 IErMin= 7 ErrMin= 1.38D-07 - ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-12 BMatP= 3.39D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.157D-04 0.180D-02 0.680D-02-0.332D-01-0.882D-01 0.257D+00 - Coeff-Com: 0.856D+00 - Coeff: -0.157D-04 0.180D-02 0.680D-02-0.332D-01-0.882D-01 0.257D+00 - Coeff: 0.856D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=7.76D-09 MaxDP=4.34D-07 DE=-1.26D-11 OVMax= 9.13D-07 - - SCF Done: E(UM062X) = -417.386937921 A.U. after 10 cycles - NFock= 10 Conv=0.78D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - = 0.000000000000E+00 - KE= 4.153984241907D+02 PE=-1.526845322758D+03 EE= 4.242245274911D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7588, after 0.7500 - Leave Link 502 at Sun Aug 18 23:20:09 2019, MaxMem= 671088640 cpu: 864.3 elap: 43.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 7.76D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 45. - PRISM was handed 670532723 working-precision words and 4500 shell-pairs - IPart= 0 NShTot= 4500 NBatch= 66 AvBLen= 68.2 - PrSmSu: NxtVal= 46. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 2. - PRISM was handed 33414755 working-precision words and 4613 shell-pairs - PRISM was handed 33414755 working-precision words and 4613 shell-pairs - PRISM was handed 33414755 working-precision words and 4613 shell-pairs - PRISM was handed 33414755 working-precision words and 4613 shell-pairs - PRISM was handed 33414755 working-precision words and 4613 shell-pairs - PRISM was handed 33414755 working-precision words and 4613 shell-pairs - PRISM was handed 33414755 working-precision words and 4613 shell-pairs - PRISM was handed 33414755 working-precision words and 4613 shell-pairs - PRISM was handed 33414755 working-precision words and 4613 shell-pairs - PRISM was handed 33414755 working-precision words and 4613 shell-pairs - PRISM was handed 33414755 working-precision words and 4613 shell-pairs - PRISM was handed 33414755 working-precision words and 4613 shell-pairs - PRISM was handed 33414755 working-precision words and 4613 shell-pairs - PRISM was handed 33414755 working-precision words and 4613 shell-pairs - PRISM was handed 33414755 working-precision words and 4613 shell-pairs - PRISM was handed 33414755 working-precision words and 4613 shell-pairs - PRISM was handed 33414755 working-precision words and 4613 shell-pairs - PRISM was handed 33414755 working-precision words and 4613 shell-pairs - PRISM was handed 33414755 working-precision words and 4613 shell-pairs - PRISM was handed 33414755 working-precision words and 4613 shell-pairs - IPart= 11 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 16 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 0 NShTot= 270 NBatch= 64 AvBLen= 4.2 - IPart= 9 NShTot= 226 NBatch= 31 AvBLen= 7.3 - IPart= 14 NShTot= 214 NBatch= 27 AvBLen= 7.9 - IPart= 12 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 1 NShTot= 264 NBatch= 61 AvBLen= 4.3 - IPart= 19 NShTot= 208 NBatch= 26 AvBLen= 8.0 - IPart= 18 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 8 NShTot= 229 NBatch= 33 AvBLen= 6.9 - IPart= 3 NShTot= 255 NBatch= 54 AvBLen= 4.7 - IPart= 5 NShTot= 247 NBatch= 46 AvBLen= 5.4 - IPart= 17 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 10 NShTot= 222 NBatch= 29 AvBLen= 7.7 - IPart= 4 NShTot= 250 NBatch= 49 AvBLen= 5.1 - IPart= 7 NShTot= 234 NBatch= 36 AvBLen= 6.5 - IPart= 15 NShTot= 211 NBatch= 27 AvBLen= 7.8 - IPart= 13 NShTot= 216 NBatch= 28 AvBLen= 7.7 - IPart= 6 NShTot= 240 NBatch= 40 AvBLen= 6.0 - IPart= 2 NShTot= 260 NBatch= 57 AvBLen= 4.6 - PrSmSu: NxtVal= 41. - Entering OneElI... - Calculate potential energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 25. - PRISM was handed 33440110 working-precision words and 4275 shell-pairs - PRISM was handed 33440110 working-precision words and 4275 shell-pairs - PRISM was handed 33440110 working-precision words and 4275 shell-pairs - PRISM was handed 33440110 working-precision words and 4275 shell-pairs - PRISM was handed 33440110 working-precision words and 4275 shell-pairs - PRISM was handed 33440110 working-precision words and 4275 shell-pairs - PRISM was handed 33440110 working-precision words and 4275 shell-pairs - PRISM was handed 33440110 working-precision words and 4275 shell-pairs - PRISM was handed 33440110 working-precision words and 4275 shell-pairs - PRISM was handed 33440110 working-precision words and 4275 shell-pairs - PRISM was handed 33440110 working-precision words and 4275 shell-pairs - PRISM was handed 33440110 working-precision words and 4275 shell-pairs - PRISM was handed 33440110 working-precision words and 4275 shell-pairs - PRISM was handed 33440110 working-precision words and 4275 shell-pairs - PRISM was handed 33440110 working-precision words and 4275 shell-pairs - PRISM was handed 33440110 working-precision words and 4275 shell-pairs - PRISM was handed 33440110 working-precision words and 4275 shell-pairs - PRISM was handed 33440110 working-precision words and 4275 shell-pairs - PRISM was handed 33440110 working-precision words and 4275 shell-pairs - PRISM was handed 33440110 working-precision words and 4275 shell-pairs - IPart= 9 NShTot= 2496 NBatch= 208 AvBLen= 12.0 - IPart= 10 NShTot= 2460 NBatch= 205 AvBLen= 12.0 - IPart= 14 NShTot= 2400 NBatch= 200 AvBLen= 12.0 - IPart= 5 NShTot= 2712 NBatch= 226 AvBLen= 12.0 - IPart= 7 NShTot= 2520 NBatch= 210 AvBLen= 12.0 - IPart= 8 NShTot= 2496 NBatch= 208 AvBLen= 12.0 - IPart= 1 NShTot= 2976 NBatch= 248 AvBLen= 12.0 - IPart= 18 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 12 NShTot= 2436 NBatch= 203 AvBLen= 12.0 - IPart= 11 NShTot= 2448 NBatch= 204 AvBLen= 12.0 - IPart= 17 NShTot= 2364 NBatch= 197 AvBLen= 12.0 - IPart= 3 NShTot= 2820 NBatch= 235 AvBLen= 12.0 - IPart= 16 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 19 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 6 NShTot= 2568 NBatch= 214 AvBLen= 12.0 - IPart= 13 NShTot= 2424 NBatch= 202 AvBLen= 12.0 - IPart= 15 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 2 NShTot= 2928 NBatch= 244 AvBLen= 12.0 - IPart= 4 NShTot= 2772 NBatch= 231 AvBLen= 12.0 - IPart= 0 NShTot= 3048 NBatch= 254 AvBLen= 12.0 - PrSmSu: NxtVal= 501. - Force l701 out - I= 0 X= 7.413220902259D-01 Y= 6.172814758607D-01 Z= -2.359065399245D-03 - I= 1 X= 1.934181940106D+00 Y= -1.276197763990D+01 Z= -1.796011973589D+01 - I= 2 X= -2.151589756766D+01 Y= 7.144476611086D+00 Z= -8.007975667939D-01 - I= 3 X= 9.263515678030D-01 Y= -1.185677141573D+01 Z= 1.872279499590D+01 - I= 4 X= 6.165898324977D+00 Y= 7.766836159870D+00 Z= 3.845344625139D-02 - I= 5 X= 2.234407865488D+00 Y= 4.389108252225D+00 Z= -8.148168680410D-03 - I= 6 X= 4.844869364268D+00 Y= 4.468230581651D-01 Z= 4.763212364340D-02 - I= 7 X= 7.797869961842D-01 Y= 5.198822286641D-01 Z= 4.874595499811D-02 - I= 8 X= 2.855749421541D-01 Y= 3.052779533311D+00 Z= 3.298607007126D+00 - I= 9 X= 4.120311082066D-01 Y= 2.957471125440D+00 Z= -3.353940944771D+00 - I= 10 X= 2.936810443367D-01 Y= -2.509161343113D+00 Z= 2.236027495294D+00 - I= 11 X= 2.727915692419D+00 Y= 1.941735695248D+00 Z= 8.215142369459D-01 - I= 12 X= 9.111987217213D-01 Y= -1.091202265262D+00 Z= -3.090768844020D+00 - Leave Link 701 at Sun Aug 18 23:20:09 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Aug 18 23:20:09 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670565586 working-precision words and 4503 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 10140756 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431660 working-precision words and 4503 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431660 working-precision words and 4503 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431660 working-precision words and 4503 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431660 working-precision words and 4503 shell-pairs - PrismC was handed 33431660 working-precision words and 4503 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431660 working-precision words and 4503 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431660 working-precision words and 4503 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431660 working-precision words and 4503 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431660 working-precision words and 4503 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431660 working-precision words and 4503 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431660 working-precision words and 4503 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431660 working-precision words and 4503 shell-pairs - PrismC was handed 33431660 working-precision words and 4503 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431660 working-precision words and 4503 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431660 working-precision words and 4503 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431660 working-precision words and 4503 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431660 working-precision words and 4503 shell-pairs - PrismC was handed 33431660 working-precision words and 4503 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431660 working-precision words and 4503 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431660 working-precision words and 4503 shell-pairs - IPart= 19 NShTot= 393428 NShNF= 393428 NShFF= 0 MinMC= 7 - NShCPU= 393428 NBCPU= 10398 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 413162 NShNF= 413162 NShFF= 0 MinMC= 7 - NShCPU= 413162 NBCPU= 10717 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 379229 NShNF= 379229 NShFF= 0 MinMC= 7 - NShCPU= 379229 NBCPU= 10228 AvBCPU= 37.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 392130 NShNF= 392130 NShFF= 0 MinMC= 7 - NShCPU= 392130 NBCPU= 10173 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 415249 NShNF= 415249 NShFF= 0 MinMC= 7 - NShCPU= 415249 NBCPU= 10663 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 414601 NShNF= 414601 NShFF= 0 MinMC= 7 - NShCPU= 414601 NBCPU= 10456 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 395273 NShNF= 395273 NShFF= 0 MinMC= 7 - NShCPU= 395273 NBCPU= 10279 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 378814 NShNF= 378814 NShFF= 0 MinMC= 7 - NShCPU= 378814 NBCPU= 10427 AvBCPU= 36.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 375592 NShNF= 375592 NShFF= 0 MinMC= 7 - NShCPU= 375592 NBCPU= 10258 AvBCPU= 36.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 390962 NShNF= 390962 NShFF= 0 MinMC= 7 - NShCPU= 390962 NBCPU= 10280 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 392080 NShNF= 392080 NShFF= 0 MinMC= 7 - NShCPU= 392080 NBCPU= 10464 AvBCPU= 37.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 393324 NShNF= 393324 NShFF= 0 MinMC= 7 - NShCPU= 393324 NBCPU= 10345 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 401037 NShNF= 401037 NShFF= 0 MinMC= 7 - NShCPU= 401037 NBCPU= 10616 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 389586 NShNF= 389586 NShFF= 0 MinMC= 7 - NShCPU= 389586 NBCPU= 10147 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 406016 NShNF= 406016 NShFF= 0 MinMC= 7 - NShCPU= 406016 NBCPU= 10452 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 397776 NShNF= 397776 NShFF= 0 MinMC= 7 - NShCPU= 397776 NBCPU= 10360 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 393405 NShNF= 393405 NShFF= 0 MinMC= 7 - NShCPU= 393405 NBCPU= 10119 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 387562 NShNF= 387562 NShFF= 0 MinMC= 7 - NShCPU= 387562 NBCPU= 10757 AvBCPU= 36.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 386626 NShNF= 386626 NShFF= 0 MinMC= 7 - NShCPU= 386626 NBCPU= 10264 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 399601 NShNF= 399601 NShFF= 0 MinMC= 7 - NShCPU= 399601 NBCPU= 10261 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 10790913 LenVP= 33431661 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.83 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 45150 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 2 10984 of 11912 points in 12 batches and 66 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 8 10787 of 11610 points in 11 batches and 64 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 15 9855 of 10690 points in 12 batches and 76 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 11 11945 of 13772 points in 13 batches and 85 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 12 11849 of 14018 points in 15 batches and 91 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 10 14064 of 16020 points in 14 batches and 72 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 14 12181 of 13072 points in 10 batches and 65 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 6 11045 of 11968 points in 11 batches and 68 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 9 12571 of 14292 points in 14 batches and 75 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 19 11822 of 12558 points in 11 batches and 60 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 0 14133 of 15802 points in 14 batches and 62 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 1 11766 of 12320 points in 11 batches and 42 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 13 12309 of 13204 points in 11 batches and 70 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 7 10495 of 11266 points in 12 batches and 61 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 3 13317 of 14778 points in 14 batches and 97 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 17 12820 of 13732 points in 10 batches and 60 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 4 13154 of 15016 points in 16 batches and 72 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 5 12642 of 14594 points in 15 batches and 74 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 18 13394 of 14154 points in 10 batches and 78 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 16 13131 of 14434 points in 12 batches and 62 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - Force at end of L703 - I= 0 X= 7.413220902259D-01 Y= 6.172814758607D-01 Z= -2.359065399245D-03 - I= 1 X= 1.658852275099D-05 Y= -8.563087293467D-06 Z= 1.611017086489D-05 - I= 2 X= 2.711917876042D-06 Y= -2.919618788511D-06 Z= 9.815415086156D-06 - I= 3 X= -5.784546733789D-05 Y= -1.406069929999D-05 Z= 4.236763614429D-05 - I= 4 X= 4.144450635568D-05 Y= 1.337985609213D-04 Z= -2.632923699944D-04 - I= 5 X= -1.304341477448D-05 Y= 1.361437403702D-05 Z= -3.998818560939D-06 - I= 6 X= 3.962917379141D-06 Y= 1.579360930494D-04 Z= -3.059222970292D-04 - I= 7 X= -3.588987590564D-06 Y= -3.041273727333D-04 Z= 4.998283262101D-04 - I= 8 X= -1.174140179355D-05 Y= 1.779785461142D-05 Z= -8.360526460471D-06 - I= 9 X= -6.861347706166D-06 Y= 5.203189112013D-06 Z= -9.990597695797D-07 - I= 10 X= 3.689741047697D-06 Y= -3.478667554013D-06 Z= -6.076301802160D-06 - I= 11 X= 4.544211610114D-06 Y= -8.194309720322D-06 Z= 1.252709989663D-05 - I= 12 X= 2.013880215834D-05 Y= 1.299368359930D-05 Z= 8.000725777002D-06 - Leave Link 703 at Sun Aug 18 23:20:22 2019, MaxMem= 671088640 cpu: 245.3 elap: 12.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 469 IFX = 514 IFXYZ = 550 - IFFX = 586 IFFFX = 586 IFLen = 45 - IFFLen= 0 IFFFLn= 0 IEDerv= 586 - LEDerv= 1781 IFroze= 2809 ICStrt= 142870 - Dipole = 7.41322090D-01 6.17281476D-01-2.35906540D-03 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 0.000016589 -0.000008563 0.000016110 - 2 9 0.000002712 -0.000002920 0.000009815 - 3 9 -0.000057845 -0.000014061 0.000042368 - 4 6 0.000041445 0.000133799 -0.000263292 - 5 6 -0.000013043 0.000013614 -0.000003999 - 6 6 0.000003963 0.000157936 -0.000305922 - 7 1 -0.000003589 -0.000304127 0.000499828 - 8 1 -0.000011741 0.000017798 -0.000008361 - 9 1 -0.000006861 0.000005203 -0.000000999 - 10 1 0.000003690 -0.000003479 -0.000006076 - 11 1 0.000004544 -0.000008194 0.000012527 - 12 1 0.000020139 0.000012994 0.000008001 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000499828 RMS 0.000124477 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1780 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 -0.000016116 0.000009073 -0.000016309 - 2 9 -0.000002434 0.000003203 -0.000009800 - 3 9 0.000059023 0.000015015 -0.000040369 - 4 6 -0.000049023 -0.000140933 0.000258219 - 5 6 0.000012888 -0.000013771 0.000003969 - 6 6 -0.000012792 -0.000166395 0.000301160 - 7 1 0.000018158 0.000317940 -0.000490835 - 8 1 0.000011454 -0.000018069 0.000008175 - 9 1 0.000006816 -0.000005255 0.000001039 - 10 1 -0.000003843 0.000003322 0.000006069 - 11 1 -0.000004176 0.000008558 -0.000012412 - 12 1 -0.000019953 -0.000012688 -0.000008906 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000490835 RMS 0.000124477 - Final forces over variables, Energy=-4.17386938D+02: - 8.71160031D-06 5.61644381D-05-5.15078851D-05-6.27343099D-06 - -9.82979821D-05 1.45526711D-06-3.56716295D-05-2.15387467D-04 - -2.12332825D-05 1.19192138D-05 1.09009313D-05 3.47761397D-04 - -8.03350463D-05-7.71846806D-05-1.42367464D-04-4.68139965D-05 - 3.32649098D-05-9.92037793D-05 1.48760655D-05 7.47973889D-05 - 3.51675112D-05 7.56227930D-05-1.05081963D-04 1.13156641D-05 - -2.57672965D-05 1.51713349D-05 2.80261287D-05-1.44663938D-05 - -1.40430234D-05 2.76282633D-04-9.05625772D-05-6.89692693D-05 - -9.21271577D-05-8.56308355D-05-6.40375276D-05-8.71954160D-05 - 1.56027813D-05 3.71960893D-05 1.40382008D-05-4.55484542D-05 - -3.47028002D-05-9.58973605D-05-1.44430772D-05-3.97178156D-05 - -1.92303290D-05 - Leave Link 716 at Sun Aug 18 23:20:22 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000140228 RMS 0.000039801 - Search for a saddle point. - Step number 5 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 2 3 4 5 - ITU= 0 0 0 0 0 - Eigenvalues --- -0.04910 0.00097 0.00237 0.00485 0.02957 - Eigenvalues --- 0.03296 0.04602 0.05401 0.06119 0.07610 - Eigenvalues --- 0.08334 0.08630 0.08734 0.10170 0.10883 - Eigenvalues --- 0.11445 0.14238 0.19687 0.23731 0.25357 - Eigenvalues --- 0.27409 0.35698 0.35853 0.36029 0.36228 - Eigenvalues --- 0.36375 0.37465 0.38177 0.41326 0.55517 - Eigenvectors required to have negative eigenvalues: - R8 R5 A15 A13 A14 - 1 -0.72957 0.62848 0.09668 0.09633 0.08585 - A18 A17 A16 D7 D6 - 1 -0.07384 -0.07329 -0.07285 -0.06221 0.06107 - RFO step: Lambda0=2.005322810D-07 Lambda=-8.24716803D-06. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.02372166 RMS(Int)= 0.00053453 - Iteration 2 RMS(Cart)= 0.00065778 RMS(Int)= 0.00000055 - Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000037 - ITry= 1 IFail=0 DXMaxC= 6.85D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53504 0.00000 0.00000 -0.00023 -0.00023 2.53481 - R2 2.53950 0.00000 0.00000 0.00010 0.00010 2.53960 - R3 2.53495 -0.00004 0.00000 0.00003 0.00003 2.53498 - R4 2.80840 -0.00004 0.00000 -0.00009 -0.00009 2.80831 - R5 2.55207 -0.00009 0.00000 0.00249 0.00249 2.55456 - R6 2.04768 -0.00000 0.00000 0.00003 0.00003 2.04771 - R7 2.04769 -0.00000 0.00000 -0.00004 -0.00004 2.04765 - R8 2.50355 0.00005 0.00000 -0.00213 -0.00213 2.50142 - R9 2.04891 0.00000 0.00000 -0.00001 -0.00001 2.04890 - R10 2.04880 -0.00000 0.00000 0.00005 0.00005 2.04886 - R11 2.04845 0.00001 0.00000 0.00002 0.00002 2.04847 - A1 1.79958 -0.00009 0.00000 0.00200 0.00200 1.80159 - A2 1.96941 0.00005 0.00000 -0.00046 -0.00046 1.96895 - A3 1.96827 -0.00001 0.00000 0.00028 0.00028 1.96855 - A4 1.85742 -0.00001 0.00000 -0.00210 -0.00210 1.85532 - A5 1.85013 0.00005 0.00000 0.00039 0.00038 1.85051 - A6 1.99909 -0.00000 0.00000 0.00000 0.00000 1.99909 - A7 1.86242 -0.00001 0.00000 -0.00001 -0.00001 1.86241 - A8 1.86924 0.00001 0.00000 0.00014 0.00014 1.86938 - A9 1.94627 0.00001 0.00000 0.00041 0.00041 1.94668 - A10 1.86224 0.00005 0.00000 -0.00014 -0.00014 1.86210 - A11 1.97025 0.00001 0.00000 -0.00032 -0.00032 1.96994 - A12 1.94743 -0.00006 0.00000 -0.00009 -0.00009 1.94734 - A13 1.81456 -0.00001 0.00000 0.00084 0.00084 1.81540 - A14 1.83008 -0.00000 0.00000 -0.00013 -0.00013 1.82995 - A15 1.81908 -0.00002 0.00000 0.00062 0.00062 1.81970 - A16 1.99246 0.00001 0.00000 -0.00032 -0.00032 1.99214 - A17 1.98710 0.00000 0.00000 -0.00023 -0.00023 1.98688 - A18 1.99313 0.00001 0.00000 -0.00050 -0.00050 1.99263 - A19 3.04384 -0.00014 0.00000 0.00348 0.00348 3.04732 - D1 -1.02275 -0.00003 0.00000 -0.01301 -0.01301 -1.03576 - D2 -3.11928 -0.00002 0.00000 -0.01307 -0.01307 -3.13235 - D3 1.06678 -0.00005 0.00000 -0.01261 -0.01261 1.05417 - D4 -3.01934 0.00001 0.00000 -0.01148 -0.01148 -3.03081 - D5 1.16732 0.00001 0.00000 -0.01154 -0.01154 1.15578 - D6 -0.92981 -0.00001 0.00000 -0.01108 -0.01108 -0.94089 - D7 0.96479 -0.00002 0.00000 -0.01131 -0.01131 0.95349 - D8 -1.13174 -0.00002 0.00000 -0.01137 -0.01137 -1.14311 - D9 3.05432 -0.00004 0.00000 -0.01091 -0.01091 3.04341 - D10 0.35047 -0.00007 0.00000 -0.04164 -0.04164 0.30883 - D11 2.42661 -0.00006 0.00000 -0.04213 -0.04213 2.38448 - D12 -1.72129 -0.00004 0.00000 -0.04303 -0.04303 -1.76432 - D13 -1.10951 -0.00002 0.00000 -0.00572 -0.00572 -1.11523 - D14 3.07662 -0.00003 0.00000 -0.00568 -0.00568 3.07094 - D15 0.97676 -0.00003 0.00000 -0.00534 -0.00534 0.97141 - Item Value Threshold Converged? - Maximum Force 0.000140 0.000450 YES - RMS Force 0.000040 0.000300 YES - Maximum Displacement 0.068549 0.001800 NO - RMS Displacement 0.024235 0.001200 NO - Predicted change in Energy=-4.051320D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:20:22 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.469505 -0.705311 -1.139113 - 2 9 0 -1.978974 0.438636 -0.112110 - 3 9 0 -0.577823 -0.746920 1.015861 - 4 6 0 0.251372 1.197925 0.013834 - 5 6 0 -0.692990 0.052547 -0.055158 - 6 6 0 2.592107 -0.091451 0.044111 - 7 1 0 1.462408 0.598407 0.050800 - 8 1 0 0.162404 1.760875 0.935444 - 9 1 0 0.244212 1.802562 -0.885324 - 10 1 0 2.423508 -0.878415 0.770623 - 11 1 0 3.355327 0.622462 0.332785 - 12 1 0 2.681072 -0.448269 -0.975607 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.154495 0.000000 - 3 F 2.158095 2.154318 0.000000 - 4 C 2.339071 2.359411 2.339667 0.000000 - 5 C 1.341362 1.343898 1.341452 1.486092 0.000000 - 6 C 3.339208 4.604365 3.379703 2.672536 3.289750 - 7 H 2.616841 3.448938 2.627506 1.351812 2.225968 - 8 H 3.284078 2.726019 2.615996 1.083603 2.152063 - 9 H 2.619776 2.720425 3.284829 1.083569 2.151761 - 10 H 3.470818 4.679283 3.014203 3.098724 3.355766 - 11 H 4.307993 5.355977 4.220363 3.172921 4.106602 - 12 H 3.165271 4.821644 3.830866 3.097159 3.533036 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.323695 0.000000 - 8 H 3.182616 1.955489 0.000000 - 9 H 3.156540 1.952003 1.823082 0.000000 - 10 H 1.084231 1.903382 3.479312 3.831335 0.000000 - 11 H 1.084209 1.913959 3.442956 3.543368 1.820060 - 12 H 1.084001 1.906354 3.856958 3.318536 1.816778 - 11 12 - 11 H 0.000000 - 12 H 1.820158 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.02D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.422574 -0.768576 -1.064246 - 2 9 0 -1.903461 0.405238 -0.029363 - 3 9 0 -0.463009 -0.737534 1.093248 - 4 6 0 0.326787 1.174601 0.000543 - 5 6 0 -0.614841 0.024903 0.000028 - 6 6 0 2.672286 -0.106446 0.000523 - 7 1 0 1.540695 0.580075 0.019532 - 8 1 0 0.264626 1.768167 0.904982 - 9 1 0 0.289059 1.748440 -0.917829 - 10 1 0 2.529627 -0.868841 0.758124 - 11 1 0 3.441429 0.618964 0.240752 - 12 1 0 2.730566 -0.497319 -1.008873 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.2253766 2.0882849 2.0749293 - Leave Link 202 at Sun Aug 18 23:20:22 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 18 primitive shells out of 204 were deleted. - There are 300 symmetry adapted cartesian basis functions of A symmetry. - There are 264 symmetry adapted basis functions of A symmetry. - 264 basis functions, 414 primitive gaussians, 300 cartesian basis functions - 26 alpha electrons 25 beta electrons - nuclear repulsion energy 269.7682224560 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Aug 18 23:20:22 2019, MaxMem= 671088640 cpu: 1.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 264 RedAO= T EigKep= 6.91D-04 NBF= 264 - NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 300 300 300 300 300 MxSgAt= 12 MxSgA2= 12. - Leave Link 302 at Sun Aug 18 23:20:22 2019, MaxMem= 671088640 cpu: 7.6 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Aug 18 23:20:22 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "./Gau-35216.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999994 -0.002694 -0.002194 0.000357 Ang= -0.40 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -417.162394782253 - Leave Link 401 at Sun Aug 18 23:20:23 2019, MaxMem= 671088640 cpu: 18.0 elap: 0.9 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 670899936 LenY= 670809495 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -417.386460958874 - DIIS: error= 2.49D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386460958874 IErMin= 1 ErrMin= 2.49D-03 - ErrMax= 2.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-03 BMatP= 1.92D-03 - IDIUse=3 WtCom= 9.75D-01 WtEn= 2.49D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.759 Goal= None Shift= 0.000 - Gap= 0.977 Goal= None Shift= 0.000 - GapD= 0.759 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=6.27D-05 MaxDP=2.53D-03 OVMax= 8.25D-03 - - Cycle 2 Pass 0 IDiag 1: - RMSU= 6.27D-05 CP: 1.00D+00 - E= -417.386995163245 Delta-E= -0.000534204371 Rises=F Damp=F - DIIS: error= 3.37D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386995163245 IErMin= 2 ErrMin= 3.37D-04 - ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-05 BMatP= 1.92D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03 - Coeff-Com: -0.123D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.123D+00 0.112D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.49D-05 MaxDP=7.07D-04 DE=-5.34D-04 OVMax= 2.18D-03 - - Cycle 3 Pass 0 IDiag 1: - RMSU= 7.16D-06 CP: 1.00D+00 1.21D+00 - E= -417.387016531582 Delta-E= -0.000021368337 Rises=F Damp=F - DIIS: error= 5.16D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.387016531582 IErMin= 3 ErrMin= 5.16D-05 - ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 3.90D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.774D-03-0.926D-01 0.109D+01 - Coeff: 0.774D-03-0.926D-01 0.109D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=3.24D-06 MaxDP=1.18D-04 DE=-2.14D-05 OVMax= 4.34D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -417.386943305560 Delta-E= 0.000073226022 Rises=F Damp=F - DIIS: error= 5.82D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386943305560 IErMin= 1 ErrMin= 5.82D-05 - ErrMax= 5.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 2.58D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=3.24D-06 MaxDP=1.18D-04 DE= 7.32D-05 OVMax= 3.26D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 5.94D-06 CP: 1.00D+00 - E= -417.386943536805 Delta-E= -0.000000231245 Rises=F Damp=F - DIIS: error= 4.59D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386943536805 IErMin= 2 ErrMin= 4.59D-05 - ErrMax= 4.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-07 BMatP= 2.58D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.347D+00 0.653D+00 - Coeff: 0.347D+00 0.653D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.53D-06 MaxDP=6.72D-05 DE=-2.31D-07 OVMax= 2.74D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.47D-06 CP: 1.00D+00 9.29D-01 - E= -417.386943730301 Delta-E= -0.000000193495 Rises=F Damp=F - DIIS: error= 1.92D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386943730301 IErMin= 3 ErrMin= 1.92D-05 - ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 9.83D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.284D-01 0.255D+00 0.773D+00 - Coeff: -0.284D-01 0.255D+00 0.773D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=5.22D-07 MaxDP=2.20D-05 DE=-1.93D-07 OVMax= 6.39D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.55D-07 CP: 1.00D+00 9.83D-01 7.80D-01 - E= -417.386943760065 Delta-E= -0.000000029764 Rises=F Damp=F - DIIS: error= 1.43D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.386943760065 IErMin= 4 ErrMin= 1.43D-06 - ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 1.36D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.161D-01 0.835D-01 0.273D+00 0.660D+00 - Coeff: -0.161D-01 0.835D-01 0.273D+00 0.660D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=7.36D-08 MaxDP=2.96D-06 DE=-2.98D-08 OVMax= 7.70D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 6.86D-08 CP: 1.00D+00 9.86D-01 7.75D-01 1.08D+00 - E= -417.386943760604 Delta-E= -0.000000000540 Rises=F Damp=F - DIIS: error= 8.12D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.386943760604 IErMin= 5 ErrMin= 8.12D-07 - ErrMax= 8.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-10 BMatP= 2.75D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.307D-02-0.382D-01-0.118D+00 0.215D+00 0.938D+00 - Coeff: 0.307D-02-0.382D-01-0.118D+00 0.215D+00 0.938D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=6.13D-08 MaxDP=3.03D-06 DE=-5.40D-10 OVMax= 9.60D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 3.04D-08 CP: 1.00D+00 9.88D-01 7.66D-01 1.27D+00 1.22D+00 - E= -417.386943760799 Delta-E= -0.000000000195 Rises=F Damp=F - DIIS: error= 3.75D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -417.386943760799 IErMin= 6 ErrMin= 3.75D-07 - ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-11 BMatP= 5.02D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.160D-02-0.116D-01-0.400D-01-0.210D-01 0.149D+00 0.922D+00 - Coeff: 0.160D-02-0.116D-01-0.400D-01-0.210D-01 0.149D+00 0.922D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=2.42D-08 MaxDP=1.51D-06 DE=-1.95D-10 OVMax= 3.11D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 1.15D-08 CP: 1.00D+00 9.88D-01 7.60D-01 1.31D+00 1.36D+00 - CP: 1.37D+00 - E= -417.386943760822 Delta-E= -0.000000000023 Rises=F Damp=F - DIIS: error= 1.38D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -417.386943760822 IErMin= 7 ErrMin= 1.38D-07 - ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-12 BMatP= 3.13D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.122D-03 0.394D-02 0.985D-02-0.447D-01-0.124D+00 0.185D+00 - Coeff-Com: 0.969D+00 - Coeff: -0.122D-03 0.394D-02 0.985D-02-0.447D-01-0.124D+00 0.185D+00 - Coeff: 0.969D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.24D-08 MaxDP=7.84D-07 DE=-2.32D-11 OVMax= 1.87D-06 - - Cycle 11 Pass 1 IDiag 1: - RMSU= 3.96D-09 CP: 1.00D+00 9.88D-01 7.56D-01 1.33D+00 1.45D+00 - CP: 1.59D+00 1.16D+00 - E= -417.386943760814 Delta-E= 0.000000000008 Rises=F Damp=F - DIIS: error= 4.46D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 7 EnMin= -417.386943760822 IErMin= 8 ErrMin= 4.46D-08 - ErrMax= 4.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-13 BMatP= 5.50D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.230D-03 0.261D-02 0.765D-02-0.841D-02-0.512D-01-0.673D-01 - Coeff-Com: 0.248D+00 0.869D+00 - Coeff: -0.230D-03 0.261D-02 0.765D-02-0.841D-02-0.512D-01-0.673D-01 - Coeff: 0.248D+00 0.869D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=3.91D-09 MaxDP=2.58D-07 DE= 8.19D-12 OVMax= 4.77D-07 - - SCF Done: E(UM062X) = -417.386943761 A.U. after 11 cycles - NFock= 11 Conv=0.39D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - = 0.000000000000E+00 - KE= 4.153983111101D+02 PE=-1.526710586203D+03 EE= 4.241571088757D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7588, after 0.7500 - Leave Link 502 at Sun Aug 18 23:21:12 2019, MaxMem= 671088640 cpu: 968.6 elap: 48.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 3.91D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 45. - PRISM was handed 670532779 working-precision words and 4500 shell-pairs - IPart= 0 NShTot= 4500 NBatch= 66 AvBLen= 68.2 - PrSmSu: NxtVal= 46. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 2. - PRISM was handed 33414764 working-precision words and 4613 shell-pairs - PRISM was handed 33414764 working-precision words and 4613 shell-pairs - PRISM was handed 33414764 working-precision words and 4613 shell-pairs - PRISM was handed 33414764 working-precision words and 4613 shell-pairs - PRISM was handed 33414764 working-precision words and 4613 shell-pairs - PRISM was handed 33414764 working-precision words and 4613 shell-pairs - PRISM was handed 33414764 working-precision words and 4613 shell-pairs - PRISM was handed 33414764 working-precision words and 4613 shell-pairs - PRISM was handed 33414764 working-precision words and 4613 shell-pairs - PRISM was handed 33414764 working-precision words and 4613 shell-pairs - PRISM was handed 33414764 working-precision words and 4613 shell-pairs - PRISM was handed 33414764 working-precision words and 4613 shell-pairs - PRISM was handed 33414764 working-precision words and 4613 shell-pairs - PRISM was handed 33414764 working-precision words and 4613 shell-pairs - PRISM was handed 33414764 working-precision words and 4613 shell-pairs - PRISM was handed 33414764 working-precision words and 4613 shell-pairs - PRISM was handed 33414764 working-precision words and 4613 shell-pairs - PRISM was handed 33414764 working-precision words and 4613 shell-pairs - PRISM was handed 33414764 working-precision words and 4613 shell-pairs - PRISM was handed 33414764 working-precision words and 4613 shell-pairs - IPart= 0 NShTot= 270 NBatch= 64 AvBLen= 4.2 - IPart= 10 NShTot= 221 NBatch= 29 AvBLen= 7.6 - IPart= 19 NShTot= 208 NBatch= 26 AvBLen= 8.0 - IPart= 7 NShTot= 234 NBatch= 36 AvBLen= 6.5 - IPart= 1 NShTot= 264 NBatch= 61 AvBLen= 4.3 - IPart= 17 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 4 NShTot= 250 NBatch= 49 AvBLen= 5.1 - IPart= 12 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 13 NShTot= 217 NBatch= 28 AvBLen= 7.8 - IPart= 18 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 16 NShTot= 210 NBatch= 26 AvBLen= 8.1 - IPart= 2 NShTot= 260 NBatch= 57 AvBLen= 4.6 - IPart= 14 NShTot= 214 NBatch= 27 AvBLen= 7.9 - IPart= 9 NShTot= 226 NBatch= 32 AvBLen= 7.1 - IPart= 11 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 15 NShTot= 211 NBatch= 27 AvBLen= 7.8 - IPart= 5 NShTot= 247 NBatch= 46 AvBLen= 5.4 - IPart= 8 NShTot= 229 NBatch= 33 AvBLen= 6.9 - IPart= 6 NShTot= 239 NBatch= 39 AvBLen= 6.1 - IPart= 3 NShTot= 255 NBatch= 54 AvBLen= 4.7 - PrSmSu: NxtVal= 41. - Entering OneElI... - Calculate potential energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 25. - PRISM was handed 33440109 working-precision words and 4277 shell-pairs - PRISM was handed 33440109 working-precision words and 4277 shell-pairs - PRISM was handed 33440109 working-precision words and 4277 shell-pairs - PRISM was handed 33440109 working-precision words and 4277 shell-pairs - PRISM was handed 33440109 working-precision words and 4277 shell-pairs - PRISM was handed 33440109 working-precision words and 4277 shell-pairs - PRISM was handed 33440109 working-precision words and 4277 shell-pairs - PRISM was handed 33440109 working-precision words and 4277 shell-pairs - PRISM was handed 33440109 working-precision words and 4277 shell-pairs - PRISM was handed 33440109 working-precision words and 4277 shell-pairs - PRISM was handed 33440109 working-precision words and 4277 shell-pairs - PRISM was handed 33440109 working-precision words and 4277 shell-pairs - PRISM was handed 33440109 working-precision words and 4277 shell-pairs - PRISM was handed 33440109 working-precision words and 4277 shell-pairs - PRISM was handed 33440109 working-precision words and 4277 shell-pairs - PRISM was handed 33440109 working-precision words and 4277 shell-pairs - PRISM was handed 33440109 working-precision words and 4277 shell-pairs - PRISM was handed 33440109 working-precision words and 4277 shell-pairs - PRISM was handed 33440109 working-precision words and 4277 shell-pairs - PRISM was handed 33440109 working-precision words and 4277 shell-pairs - IPart= 12 NShTot= 2436 NBatch= 203 AvBLen= 12.0 - IPart= 11 NShTot= 2448 NBatch= 204 AvBLen= 12.0 - IPart= 15 NShTot= 2400 NBatch= 200 AvBLen= 12.0 - IPart= 16 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 1 NShTot= 2988 NBatch= 249 AvBLen= 12.0 - IPart= 8 NShTot= 2508 NBatch= 209 AvBLen= 12.0 - IPart= 7 NShTot= 2520 NBatch= 210 AvBLen= 12.0 - IPart= 17 NShTot= 2364 NBatch= 197 AvBLen= 12.0 - IPart= 3 NShTot= 2808 NBatch= 234 AvBLen= 12.0 - IPart= 19 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 14 NShTot= 2400 NBatch= 200 AvBLen= 12.0 - IPart= 6 NShTot= 2568 NBatch= 214 AvBLen= 12.0 - IPart= 0 NShTot= 3036 NBatch= 253 AvBLen= 12.0 - IPart= 10 NShTot= 2460 NBatch= 205 AvBLen= 12.0 - IPart= 9 NShTot= 2496 NBatch= 208 AvBLen= 12.0 - IPart= 2 NShTot= 2916 NBatch= 243 AvBLen= 12.0 - IPart= 13 NShTot= 2424 NBatch= 202 AvBLen= 12.0 - IPart= 18 NShTot= 2352 NBatch= 196 AvBLen= 12.0 - IPart= 4 NShTot= 2772 NBatch= 231 AvBLen= 12.0 - IPart= 5 NShTot= 2712 NBatch= 226 AvBLen= 12.0 - PrSmSu: NxtVal= 501. - Force l701 out - I= 0 X= 7.428877737755D-01 Y= 6.166120564261D-01 Z= -1.782877625848D-03 - I= 1 X= 1.719383600077D+00 Y= -1.259441986790D+01 Z= -1.812282040303D+01 - I= 2 X= -2.150423819920D+01 Y= 7.197657038522D+00 Z= -4.840941974495D-01 - I= 3 X= 1.106701297603D+00 Y= -1.204740257913D+01 Z= 1.857455867088D+01 - I= 4 X= 6.186079805828D+00 Y= 7.749689181971D+00 Z= 2.914042486900D-02 - I= 5 X= 2.250842531380D+00 Y= 4.379754489695D+00 Z= -4.474601989412D-03 - I= 6 X= 4.833344328772D+00 Y= 4.356506836905D-01 Z= 3.340021606882D-02 - I= 7 X= 7.648335436101D-01 Y= 5.207288378835D-01 Z= 4.615243866647D-02 - I= 8 X= 3.005447270965D-01 Y= 3.042175001468D+00 Z= 3.304203928957D+00 - I= 9 X= 4.068934826080D-01 Y= 2.965268406956D+00 Z= -3.348282545541D+00 - I= 10 X= 3.427385960879D-01 Y= -2.407127417157D+00 Z= 2.338975867506D+00 - I= 11 X= 2.735940139954D+00 Y= 1.976725479816D+00 Z= 6.879377672650D-01 - I= 12 X= 8.569361461821D-01 Y= -1.218699255807D+00 Z= -3.054697566203D+00 - Leave Link 701 at Sun Aug 18 23:21:12 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Aug 18 23:21:12 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670565671 working-precision words and 4504 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 10145260 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431717 working-precision words and 4504 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431717 working-precision words and 4504 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431717 working-precision words and 4504 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431717 working-precision words and 4504 shell-pairs - PrismC was handed 33431717 working-precision words and 4504 shell-pairs - PrismC was handed 33431717 working-precision words and 4504 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431717 working-precision words and 4504 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431717 working-precision words and 4504 shell-pairs - PrismC was handed 33431717 working-precision words and 4504 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431717 working-precision words and 4504 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431717 working-precision words and 4504 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431717 working-precision words and 4504 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431717 working-precision words and 4504 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431717 working-precision words and 4504 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431717 working-precision words and 4504 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431717 working-precision words and 4504 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431717 working-precision words and 4504 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431717 working-precision words and 4504 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431717 working-precision words and 4504 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431717 working-precision words and 4504 shell-pairs - IPart= 15 NShTot= 399449 NShNF= 399449 NShFF= 0 MinMC= 7 - NShCPU= 399449 NBCPU= 10503 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 397645 NShNF= 397645 NShFF= 0 MinMC= 7 - NShCPU= 397645 NBCPU= 10435 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 387381 NShNF= 387381 NShFF= 0 MinMC= 7 - NShCPU= 387381 NBCPU= 10412 AvBCPU= 37.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 393648 NShNF= 393648 NShFF= 0 MinMC= 7 - NShCPU= 393648 NBCPU= 10450 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 401291 NShNF= 401291 NShFF= 0 MinMC= 7 - NShCPU= 401291 NBCPU= 10538 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 373409 NShNF= 373409 NShFF= 0 MinMC= 7 - NShCPU= 373409 NBCPU= 10373 AvBCPU= 36.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 404730 NShNF= 404730 NShFF= 0 MinMC= 7 - NShCPU= 404730 NBCPU= 10292 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 384315 NShNF= 384315 NShFF= 0 MinMC= 7 - NShCPU= 384315 NBCPU= 10453 AvBCPU= 36.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 400707 NShNF= 400707 NShFF= 0 MinMC= 7 - NShCPU= 400707 NBCPU= 10319 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 376026 NShNF= 376026 NShFF= 0 MinMC= 7 - NShCPU= 376026 NBCPU= 9973 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 395532 NShNF= 395532 NShFF= 0 MinMC= 7 - NShCPU= 395532 NBCPU= 10347 AvBCPU= 38.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 412099 NShNF= 412099 NShFF= 0 MinMC= 7 - NShCPU= 412099 NBCPU= 10720 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 406326 NShNF= 406326 NShFF= 0 MinMC= 7 - NShCPU= 406326 NBCPU= 10601 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 393094 NShNF= 393094 NShFF= 0 MinMC= 7 - NShCPU= 393094 NBCPU= 10106 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 386712 NShNF= 386712 NShFF= 0 MinMC= 7 - NShCPU= 386712 NBCPU= 10247 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 409019 NShNF= 409019 NShFF= 0 MinMC= 7 - NShCPU= 409019 NBCPU= 10391 AvBCPU= 39.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 382769 NShNF= 382769 NShFF= 0 MinMC= 7 - NShCPU= 382769 NBCPU= 10012 AvBCPU= 38.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 394194 NShNF= 394194 NShFF= 0 MinMC= 7 - NShCPU= 394194 NBCPU= 10772 AvBCPU= 36.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 392142 NShNF= 392142 NShFF= 0 MinMC= 7 - NShCPU= 392142 NBCPU= 9992 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 399247 NShNF= 399247 NShFF= 0 MinMC= 7 - NShCPU= 399247 NBCPU= 10598 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 10797057 LenVP= 33431718 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.83 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 45150 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 9 13198 of 15830 points in 18 batches and 91 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 4 11456 of 12678 points in 11 batches and 84 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 5 10233 of 10704 points in 9 batches and 51 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 6 10450 of 11006 points in 10 batches and 61 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 16 10950 of 11652 points in 10 batches and 66 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 7 12974 of 15072 points in 14 batches and 54 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 3 12225 of 13822 points in 15 batches and 80 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 19 12912 of 14216 points in 12 batches and 72 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 17 12113 of 13086 points in 11 batches and 62 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 15 12829 of 14664 points in 14 batches and 72 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 8 11921 of 13190 points in 13 batches and 73 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 13 12385 of 13198 points in 12 batches and 73 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 14 12260 of 13190 points in 13 batches and 66 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 11 12650 of 13872 points in 12 batches and 75 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 0 11992 of 12522 points in 10 batches and 55 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 18 12660 of 13732 points in 11 batches and 82 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 12 12253 of 12924 points in 12 batches and 67 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 10 11745 of 13716 points in 14 batches and 70 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 2 12973 of 14104 points in 13 batches and 70 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 1 14111 of 16034 points in 14 batches and 79 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - Force at end of L703 - I= 0 X= 7.428877737755D-01 Y= 6.166120564261D-01 Z= -1.782877625848D-03 - I= 1 X= -5.546154207248D-05 Y= 9.287719397122D-06 Z= 9.597996633914D-06 - I= 2 X= -8.701487647755D-06 Y= -5.935687485525D-06 Z= 1.500979844676D-05 - I= 3 X= -2.623819979952D-05 Y= -7.140726054899D-06 Z= 1.779872536645D-05 - I= 4 X= 1.496633242493D-04 Y= 1.397472245479D-06 Z= -2.672466712604D-04 - I= 5 X= -3.447091224817D-05 Y= 3.932470974100D-05 Z= -1.451420519803D-06 - I= 6 X= 9.941970524530D-05 Y= 6.185757467608D-05 Z= -2.998799139562D-04 - I= 7 X= -1.311367026913D-04 Y= -1.346234518383D-04 Z= 5.039226364728D-04 - I= 8 X= -3.431043292251D-05 Y= 1.566752954485D-05 Z= -1.500768724139D-05 - I= 9 X= -1.379522390527D-05 Y= -1.633289912206D-06 Z= 3.139730730961D-06 - I= 10 X= 8.428022113094D-06 Y= -1.348510382471D-06 Z= -1.802233476234D-06 - I= 11 X= -1.115531560458D-07 Y= 6.580898151087D-06 Z= 1.278154878503D-05 - I= 12 X= 4.671500286002D-05 Y= 1.656576191511D-05 Z= 2.313749001015D-05 - Leave Link 703 at Sun Aug 18 23:21:24 2019, MaxMem= 671088640 cpu: 245.0 elap: 12.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 469 IFX = 514 IFXYZ = 550 - IFFX = 586 IFFFX = 586 IFLen = 45 - IFFLen= 0 IFFFLn= 0 IEDerv= 586 - LEDerv= 1781 IFroze= 2809 ICStrt= 142870 - Dipole = 7.42887774D-01 6.16612056D-01-1.78287763D-03 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 -0.000055462 0.000009288 0.000009598 - 2 9 -0.000008701 -0.000005936 0.000015010 - 3 9 -0.000026238 -0.000007141 0.000017799 - 4 6 0.000149663 0.000001397 -0.000267247 - 5 6 -0.000034471 0.000039325 -0.000001451 - 6 6 0.000099420 0.000061858 -0.000299880 - 7 1 -0.000131137 -0.000134623 0.000503923 - 8 1 -0.000034310 0.000015668 -0.000015008 - 9 1 -0.000013795 -0.000001633 0.000003140 - 10 1 0.000008428 -0.000001349 -0.000001802 - 11 1 -0.000000112 0.000006581 0.000012782 - 12 1 0.000046715 0.000016566 0.000023137 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000503923 RMS 0.000117760 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1780 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 0.000055710 -0.000009173 -0.000008161 - 2 9 0.000009187 0.000006405 -0.000014520 - 3 9 0.000026806 0.000007636 -0.000016714 - 4 6 -0.000158014 -0.000009834 0.000262215 - 5 6 0.000034298 -0.000039484 0.000001201 - 6 6 -0.000108994 -0.000071555 0.000294345 - 7 1 0.000147329 0.000151040 -0.000494712 - 8 1 0.000033776 -0.000016297 0.000015539 - 9 1 0.000013892 0.000001685 -0.000002648 - 10 1 -0.000008477 0.000001320 0.000001581 - 11 1 0.000000496 -0.000006146 -0.000012987 - 12 1 -0.000046009 -0.000015595 -0.000025140 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000494712 RMS 0.000117760 - Final forces over variables, Energy=-4.17386944D+02: - 3.31045137D-06 4.11350111D-06-3.59749022D-05-4.41614960D-05 - -9.17054427D-05-3.75265240D-06-3.30778594D-06 5.18960528D-05 - 2.15940837D-06-2.28097857D-06 1.16048290D-05-8.51299400D-05 - 4.54783071D-05-1.24505849D-05-7.71295610D-06 5.21140988D-05 - -1.07445804D-06-1.26866028D-05 1.38183797D-05 1.05882672D-05 - 4.69638723D-05 9.26605599D-06-6.41864185D-05-6.31274804D-06 - -3.54516017D-06-2.25821597D-05 1.27412950D-05 6.81000739D-07 - 1.20818481D-05-1.40228268D-04-2.67332926D-05-2.44244327D-05 - -4.55750237D-05 1.03614147D-05 1.26702746D-05-8.48031638D-06 - -1.90732011D-05-1.67643411D-05-3.79149322D-05-6.60863829D-05 - -5.77663462D-05-3.54334512D-05-2.00868264D-05-3.00054178D-05 - -3.17535827D-05 - Leave Link 716 at Sun Aug 18 23:21:25 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000278076 RMS 0.000069641 - Search for a saddle point. - Step number 6 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 2 3 4 5 6 - ITU= 0 0 0 0 0 0 - Eigenvalues --- -0.04914 0.00048 0.00226 0.00457 0.02959 - Eigenvalues --- 0.03292 0.04601 0.05401 0.06118 0.07611 - Eigenvalues --- 0.08334 0.08630 0.08733 0.10170 0.10882 - Eigenvalues --- 0.11445 0.14224 0.19669 0.23730 0.25355 - Eigenvalues --- 0.27409 0.35698 0.35853 0.36029 0.36227 - Eigenvalues --- 0.36375 0.37464 0.38175 0.41323 0.55517 - Eigenvectors required to have negative eigenvalues: - R8 R5 A15 A13 A14 - 1 -0.72958 0.62858 0.09660 0.09635 0.08573 - A18 A17 A16 D7 D6 - 1 -0.07389 -0.07335 -0.07291 -0.06237 0.06109 - RFO step: Lambda0=2.988530987D-08 Lambda=-1.10918838D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.04528455 RMS(Int)= 0.00153085 - Iteration 2 RMS(Cart)= 0.00160923 RMS(Int)= 0.00000098 - Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000015 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 - ITry= 1 IFail=0 DXMaxC= 1.36D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53481 0.00002 0.00000 -0.00018 -0.00018 2.53463 - R2 2.53960 -0.00001 0.00000 0.00001 0.00001 2.53961 - R3 2.53498 -0.00002 0.00000 0.00006 0.00006 2.53504 - R4 2.80831 -0.00005 0.00000 0.00004 0.00004 2.80835 - R5 2.55456 -0.00005 0.00000 0.00135 0.00135 2.55591 - R6 2.04771 0.00000 0.00000 0.00004 0.00004 2.04775 - R7 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 - R8 2.50142 -0.00009 0.00000 0.00029 0.00029 2.50171 - R9 2.04890 0.00000 0.00000 -0.00005 -0.00005 2.04885 - R10 2.04886 -0.00001 0.00000 -0.00004 -0.00004 2.04882 - R11 2.04847 0.00003 0.00000 0.00000 0.00000 2.04847 - A1 1.80159 -0.00028 0.00000 0.00078 0.00078 1.80236 - A2 1.96895 0.00010 0.00000 -0.00032 -0.00032 1.96864 - A3 1.96855 0.00002 0.00000 0.00030 0.00029 1.96885 - A4 1.85532 0.00007 0.00000 -0.00155 -0.00155 1.85377 - A5 1.85051 0.00008 0.00000 0.00072 0.00072 1.85123 - A6 1.99909 -0.00002 0.00000 0.00009 0.00009 1.99918 - A7 1.86241 0.00004 0.00000 0.00007 0.00007 1.86248 - A8 1.86938 0.00002 0.00000 0.00007 0.00007 1.86945 - A9 1.94668 -0.00006 0.00000 0.00039 0.00039 1.94708 - A10 1.86210 0.00003 0.00000 -0.00014 -0.00014 1.86196 - A11 1.96994 0.00001 0.00000 -0.00031 -0.00031 1.96963 - A12 1.94734 -0.00002 0.00000 -0.00009 -0.00009 1.94726 - A13 1.81540 -0.00001 0.00000 0.00036 0.00035 1.81576 - A14 1.82995 0.00003 0.00000 0.00052 0.00052 1.83047 - A15 1.81970 -0.00007 0.00000 -0.00121 -0.00121 1.81849 - A16 1.99214 0.00001 0.00000 0.00031 0.00031 1.99245 - A17 1.98688 0.00000 0.00000 -0.00022 -0.00022 1.98666 - A18 1.99263 0.00002 0.00000 0.00016 0.00016 1.99279 - A19 3.04732 -0.00025 0.00000 0.00075 0.00075 3.04807 - D1 -1.03576 0.00003 0.00000 -0.01442 -0.01442 -1.05017 - D2 -3.13235 0.00002 0.00000 -0.01458 -0.01458 3.13626 - D3 1.05417 -0.00001 0.00000 -0.01412 -0.01412 1.04005 - D4 -3.03081 0.00006 0.00000 -0.01290 -0.01290 -3.04371 - D5 1.15578 0.00005 0.00000 -0.01306 -0.01306 1.14272 - D6 -0.94089 0.00002 0.00000 -0.01260 -0.01260 -0.95349 - D7 0.95349 -0.00002 0.00000 -0.01300 -0.01300 0.94048 - D8 -1.14311 -0.00003 0.00000 -0.01316 -0.01316 -1.15627 - D9 3.04341 -0.00006 0.00000 -0.01270 -0.01270 3.03071 - D10 0.30883 -0.00007 0.00000 -0.06907 -0.06907 0.23976 - D11 2.38448 -0.00006 0.00000 -0.06973 -0.06973 2.31475 - D12 -1.76432 -0.00001 0.00000 -0.07006 -0.07006 -1.83438 - D13 -1.11523 -0.00001 0.00000 -0.02567 -0.02567 -1.14090 - D14 3.07094 -0.00003 0.00000 -0.02642 -0.02642 3.04452 - D15 0.97141 -0.00004 0.00000 -0.02628 -0.02628 0.94513 - Item Value Threshold Converged? - Maximum Force 0.000278 0.000450 YES - RMS Force 0.000070 0.000300 YES - Maximum Displacement 0.135780 0.001800 NO - RMS Displacement 0.045624 0.001200 NO - Predicted change in Energy=-5.633943D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:21:25 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.475827 -0.676193 -1.174506 - 2 9 0 -1.979487 0.439509 -0.108674 - 3 9 0 -0.570406 -0.773537 0.979325 - 4 6 0 0.250749 1.197487 0.022929 - 5 6 0 -0.692891 0.053180 -0.070016 - 6 6 0 2.592593 -0.091814 0.051398 - 7 1 0 1.462901 0.598366 0.055746 - 8 1 0 0.157886 1.743649 0.954230 - 9 1 0 0.246967 1.818217 -0.865210 - 10 1 0 2.453809 -0.828265 0.834904 - 11 1 0 3.365895 0.638638 0.260934 - 12 1 0 2.640931 -0.516190 -0.944912 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.154480 0.000000 - 3 F 2.158103 2.154236 0.000000 - 4 C 2.339325 2.359196 2.339642 0.000000 - 5 C 1.341268 1.343903 1.341485 1.486114 0.000000 - 6 C 3.355524 4.605631 3.366060 2.673451 3.290922 - 7 H 2.626155 3.449971 2.620964 1.352529 2.227213 - 8 H 3.284623 2.720093 2.620547 1.083623 2.151880 - 9 H 2.615373 2.725854 3.284448 1.083564 2.151980 - 10 H 3.555788 4.706560 3.028156 3.101040 3.390803 - 11 H 4.306750 5.361843 4.243205 3.173813 4.114125 - 12 H 3.129296 4.791754 3.752545 3.096186 3.493421 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.323847 0.000000 - 8 H 3.179911 1.954997 0.000000 - 9 H 3.160751 1.953124 1.823145 0.000000 - 10 H 1.084206 1.903750 3.449674 3.842448 0.000000 - 11 H 1.084187 1.914448 3.463096 3.519562 1.820205 - 12 H 1.084003 1.905598 3.857347 3.344678 1.816631 - 11 12 - 11 H 0.000000 - 12 H 1.820237 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 2.29D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.437761 -0.756505 -1.075791 - 2 9 0 -1.903729 0.405797 -0.007252 - 3 9 0 -0.448470 -0.750007 1.082276 - 4 6 0 0.326708 1.174488 0.000913 - 5 6 0 -0.614980 0.024812 -0.000088 - 6 6 0 2.673324 -0.106423 0.000351 - 7 1 0 1.541741 0.580503 0.015385 - 8 1 0 0.267663 1.764742 0.907750 - 9 1 0 0.285921 1.751619 -0.915256 - 10 1 0 2.568091 -0.804525 0.823202 - 11 1 0 3.451066 0.635109 0.144263 - 12 1 0 2.684845 -0.578274 -0.975500 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.2249673 2.0874135 2.0740085 - Leave Link 202 at Sun Aug 18 23:21:25 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 18 primitive shells out of 204 were deleted. - There are 300 symmetry adapted cartesian basis functions of A symmetry. - There are 264 symmetry adapted basis functions of A symmetry. - 264 basis functions, 414 primitive gaussians, 300 cartesian basis functions - 26 alpha electrons 25 beta electrons - nuclear repulsion energy 269.7457814975 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Aug 18 23:21:25 2019, MaxMem= 671088640 cpu: 1.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 264 RedAO= T EigKep= 6.90D-04 NBF= 264 - NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 300 300 300 300 300 MxSgAt= 12 MxSgA2= 12. - Leave Link 302 at Sun Aug 18 23:21:25 2019, MaxMem= 671088640 cpu: 6.7 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Aug 18 23:21:25 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "./Gau-35216.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999994 -0.002110 -0.002767 0.000026 Ang= -0.40 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -417.162401066283 - Leave Link 401 at Sun Aug 18 23:21:26 2019, MaxMem= 671088640 cpu: 18.0 elap: 0.9 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 670899936 LenY= 670809495 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -417.385179763135 - DIIS: error= 5.10D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.385179763135 IErMin= 1 ErrMin= 5.10D-03 - ErrMax= 5.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-03 BMatP= 6.51D-03 - IDIUse=3 WtCom= 9.49D-01 WtEn= 5.10D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.759 Goal= None Shift= 0.000 - Gap= 0.977 Goal= None Shift= 0.000 - GapD= 0.759 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.11D-04 MaxDP=4.98D-03 OVMax= 1.59D-02 - - Cycle 2 Pass 0 IDiag 1: - RMSU= 1.11D-04 CP: 1.00D+00 - E= -417.386956766032 Delta-E= -0.001777002897 Rises=F Damp=F - DIIS: error= 6.38D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386956766032 IErMin= 2 ErrMin= 6.38D-04 - ErrMax= 6.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 6.51D-03 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.38D-03 - Coeff-Com: -0.119D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.119D+00 0.112D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=2.62D-05 MaxDP=1.40D-03 DE=-1.78D-03 OVMax= 4.05D-03 - - Cycle 3 Pass 0 IDiag 1: - RMSU= 1.17D-05 CP: 1.00D+00 1.21D+00 - E= -417.387026055401 Delta-E= -0.000069289369 Rises=F Damp=F - DIIS: error= 9.62D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.387026055401 IErMin= 3 ErrMin= 9.62D-05 - ErrMax= 9.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 1.25D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.805D-02-0.162D+00 0.115D+01 - Coeff: 0.805D-02-0.162D+00 0.115D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=5.52D-06 MaxDP=2.26D-04 DE=-6.93D-05 OVMax= 7.41D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -417.386951532010 Delta-E= 0.000074523391 Rises=F Damp=F - DIIS: error= 4.20D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386951532010 IErMin= 1 ErrMin= 4.20D-05 - ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 3.01D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=5.52D-06 MaxDP=2.26D-04 DE= 7.45D-05 OVMax= 1.70D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 5.82D-06 CP: 1.00D+00 - E= -417.386951706158 Delta-E= -0.000000174147 Rises=F Damp=F - DIIS: error= 4.36D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386951706158 IErMin= 1 ErrMin= 4.20D-05 - ErrMax= 4.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 3.01D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.432D+00 0.568D+00 - Coeff: 0.432D+00 0.568D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.41D-06 MaxDP=4.17D-05 DE=-1.74D-07 OVMax= 1.12D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.36D-06 CP: 1.00D+00 9.40D-01 - E= -417.386951956441 Delta-E= -0.000000250283 Rises=F Damp=F - DIIS: error= 1.11D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386951956441 IErMin= 3 ErrMin= 1.11D-05 - ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 1.91D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.278D-01 0.179D+00 0.848D+00 - Coeff: -0.278D-01 0.179D+00 0.848D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=3.81D-07 MaxDP=1.05D-05 DE=-2.50D-07 OVMax= 2.43D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.30D-07 CP: 1.00D+00 9.84D-01 8.83D-01 - E= -417.386951972505 Delta-E= -0.000000016064 Rises=F Damp=F - DIIS: error= 2.15D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.386951972505 IErMin= 4 ErrMin= 2.15D-06 - ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 1.15D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.141D-01 0.515D-01 0.273D+00 0.690D+00 - Coeff: -0.141D-01 0.515D-01 0.273D+00 0.690D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=7.06D-08 MaxDP=2.92D-06 DE=-1.61D-08 OVMax= 8.66D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 6.87D-08 CP: 1.00D+00 9.86D-01 8.83D-01 1.05D+00 - E= -417.386951972899 Delta-E= -0.000000000393 Rises=F Damp=F - DIIS: error= 6.86D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.386951972899 IErMin= 5 ErrMin= 6.86D-07 - ErrMax= 6.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 1.82D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.153D-02-0.188D-01-0.824D-01 0.220D+00 0.880D+00 - Coeff: 0.153D-02-0.188D-01-0.824D-01 0.220D+00 0.880D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=3.51D-08 MaxDP=1.07D-06 DE=-3.93D-10 OVMax= 6.45D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 2.03D-08 CP: 1.00D+00 9.87D-01 8.86D-01 1.17D+00 1.07D+00 - E= -417.386951972993 Delta-E= -0.000000000095 Rises=F Damp=F - DIIS: error= 2.50D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -417.386951972993 IErMin= 6 ErrMin= 2.50D-07 - ErrMax= 2.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 2.89D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.124D-02-0.773D-02-0.375D-01-0.390D-02 0.207D+00 0.841D+00 - Coeff: 0.124D-02-0.773D-02-0.375D-01-0.390D-02 0.207D+00 0.841D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.26D-08 MaxDP=6.53D-07 DE=-9.48D-11 OVMax= 1.40D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 8.01D-09 CP: 1.00D+00 9.87D-01 8.85D-01 1.19D+00 1.18D+00 - CP: 1.23D+00 - E= -417.386951973004 Delta-E= -0.000000000010 Rises=F Damp=F - DIIS: error= 7.53D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -417.386951973004 IErMin= 7 ErrMin= 7.53D-08 - ErrMax= 7.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 1.75D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.758D-05 0.137D-02 0.518D-02-0.315D-01-0.771D-01 0.631D-01 - Coeff-Com: 0.104D+01 - Coeff: -0.758D-05 0.137D-02 0.518D-02-0.315D-01-0.771D-01 0.631D-01 - Coeff: 0.104D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=6.64D-09 MaxDP=3.78D-07 DE=-1.02D-11 OVMax= 9.60D-07 - - SCF Done: E(UM062X) = -417.386951973 A.U. after 10 cycles - NFock= 10 Conv=0.66D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - = 0.000000000000E+00 - KE= 4.153976787719D+02 PE=-1.526665144360D+03 EE= 4.241347321178D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7588, after 0.7500 - Leave Link 502 at Sun Aug 18 23:22:10 2019, MaxMem= 671088640 cpu: 864.4 elap: 43.3 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.64D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 45. - PRISM was handed 670532793 working-precision words and 4500 shell-pairs - IPart= 0 NShTot= 4500 NBatch= 66 AvBLen= 68.2 - PrSmSu: NxtVal= 46. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 2. - PRISM was handed 33414756 working-precision words and 4612 shell-pairs - PRISM was handed 33414756 working-precision words and 4612 shell-pairs - PRISM was handed 33414756 working-precision words and 4612 shell-pairs - PRISM was handed 33414756 working-precision words and 4612 shell-pairs - PRISM was handed 33414756 working-precision words and 4612 shell-pairs - PRISM was handed 33414756 working-precision words and 4612 shell-pairs - PRISM was handed 33414756 working-precision words and 4612 shell-pairs - PRISM was handed 33414756 working-precision words and 4612 shell-pairs - PRISM was handed 33414756 working-precision words and 4612 shell-pairs - PRISM was handed 33414756 working-precision words and 4612 shell-pairs - PRISM was handed 33414756 working-precision words and 4612 shell-pairs - PRISM was handed 33414756 working-precision words and 4612 shell-pairs - PRISM was handed 33414756 working-precision words and 4612 shell-pairs - PRISM was handed 33414756 working-precision words and 4612 shell-pairs - PRISM was handed 33414756 working-precision words and 4612 shell-pairs - PRISM was handed 33414756 working-precision words and 4612 shell-pairs - PRISM was handed 33414756 working-precision words and 4612 shell-pairs - PRISM was handed 33414756 working-precision words and 4612 shell-pairs - PRISM was handed 33414756 working-precision words and 4612 shell-pairs - PRISM was handed 33414756 working-precision words and 4612 shell-pairs - IPart= 14 NShTot= 214 NBatch= 27 AvBLen= 7.9 - IPart= 19 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 6 NShTot= 240 NBatch= 40 AvBLen= 6.0 - IPart= 2 NShTot= 260 NBatch= 57 AvBLen= 4.6 - IPart= 18 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 0 NShTot= 268 NBatch= 62 AvBLen= 4.3 - IPart= 3 NShTot= 255 NBatch= 54 AvBLen= 4.7 - IPart= 15 NShTot= 212 NBatch= 27 AvBLen= 7.9 - IPart= 5 NShTot= 246 NBatch= 46 AvBLen= 5.3 - IPart= 11 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 7 NShTot= 233 NBatch= 36 AvBLen= 6.5 - IPart= 16 NShTot= 210 NBatch= 26 AvBLen= 8.1 - IPart= 4 NShTot= 249 NBatch= 49 AvBLen= 5.1 - IPart= 8 NShTot= 231 NBatch= 34 AvBLen= 6.8 - IPart= 13 NShTot= 216 NBatch= 28 AvBLen= 7.7 - IPart= 12 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 1 NShTot= 263 NBatch= 60 AvBLen= 4.4 - IPart= 17 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 10 NShTot= 221 NBatch= 29 AvBLen= 7.6 - IPart= 9 NShTot= 227 NBatch= 32 AvBLen= 7.1 - PrSmSu: NxtVal= 41. - Entering OneElI... - Calculate potential energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 25. - PRISM was handed 33440073 working-precision words and 4281 shell-pairs - PRISM was handed 33440073 working-precision words and 4281 shell-pairs - PRISM was handed 33440073 working-precision words and 4281 shell-pairs - PRISM was handed 33440073 working-precision words and 4281 shell-pairs - PRISM was handed 33440073 working-precision words and 4281 shell-pairs - PRISM was handed 33440073 working-precision words and 4281 shell-pairs - PRISM was handed 33440073 working-precision words and 4281 shell-pairs - PRISM was handed 33440073 working-precision words and 4281 shell-pairs - PRISM was handed 33440073 working-precision words and 4281 shell-pairs - PRISM was handed 33440073 working-precision words and 4281 shell-pairs - PRISM was handed 33440073 working-precision words and 4281 shell-pairs - PRISM was handed 33440073 working-precision words and 4281 shell-pairs - PRISM was handed 33440073 working-precision words and 4281 shell-pairs - PRISM was handed 33440073 working-precision words and 4281 shell-pairs - PRISM was handed 33440073 working-precision words and 4281 shell-pairs - PRISM was handed 33440073 working-precision words and 4281 shell-pairs - PRISM was handed 33440073 working-precision words and 4281 shell-pairs - PRISM was handed 33440073 working-precision words and 4281 shell-pairs - PRISM was handed 33440073 working-precision words and 4281 shell-pairs - PRISM was handed 33440073 working-precision words and 4281 shell-pairs - IPart= 17 NShTot= 2364 NBatch= 197 AvBLen= 12.0 - IPart= 18 NShTot= 2340 NBatch= 195 AvBLen= 12.0 - IPart= 11 NShTot= 2448 NBatch= 204 AvBLen= 12.0 - IPart= 10 NShTot= 2460 NBatch= 205 AvBLen= 12.0 - IPart= 14 NShTot= 2400 NBatch= 200 AvBLen= 12.0 - IPart= 12 NShTot= 2436 NBatch= 203 AvBLen= 12.0 - IPart= 7 NShTot= 2532 NBatch= 211 AvBLen= 12.0 - IPart= 8 NShTot= 2508 NBatch= 209 AvBLen= 12.0 - IPart= 1 NShTot= 2976 NBatch= 248 AvBLen= 12.0 - IPart= 13 NShTot= 2424 NBatch= 202 AvBLen= 12.0 - IPart= 9 NShTot= 2484 NBatch= 207 AvBLen= 12.0 - IPart= 5 NShTot= 2724 NBatch= 227 AvBLen= 12.0 - IPart= 0 NShTot= 3036 NBatch= 253 AvBLen= 12.0 - IPart= 15 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 6 NShTot= 2604 NBatch= 217 AvBLen= 12.0 - IPart= 19 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 2 NShTot= 2940 NBatch= 245 AvBLen= 12.0 - IPart= 4 NShTot= 2784 NBatch= 232 AvBLen= 12.0 - IPart= 16 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 3 NShTot= 2808 NBatch= 234 AvBLen= 12.0 - PrSmSu: NxtVal= 501. - Force l701 out - I= 0 X= 7.429910486308D-01 Y= 6.163999445731D-01 Z= -1.101140044219D-03 - I= 1 X= 1.494781358088D+00 Y= -1.238791198614D+01 Z= -1.830800673010D+01 - I= 2 X= -2.150573595526D+01 Y= 7.207207704909D+00 Z= -1.192351688525D-01 - I= 3 X= 1.331777293147D+00 Y= -1.226475103495D+01 Z= 1.840120924985D+01 - I= 4 X= 6.178975347006D+00 Y= 7.758862437450D+00 Z= 2.181131284755D-02 - I= 5 X= 2.262032984961D+00 Y= 4.374195179104D+00 Z= -1.419560743880D-03 - I= 6 X= 4.836134260151D+00 Y= 4.307966290999D-01 Z= 1.759959947866D-02 - I= 7 X= 7.610624562710D-01 Y= 5.178580997215D-01 Z= 4.254011875069D-02 - I= 8 X= 3.133565006712D-01 Y= 3.030496474902D+00 Z= 3.311241284628D+00 - I= 9 X= 3.957722391898D-01 Y= 2.976510924580D+00 Z= -3.341543000136D+00 - I= 10 X= 4.374740584237D-01 Y= -2.193235229649D+00 Z= 2.530202680892D+00 - I= 11 X= 2.758581238240D+00 Y= 2.020833778912D+00 Z= 4.121807661585D-01 - I= 12 X= 7.357882191098D-01 Y= -1.470862977938D+00 Z= -2.966580552775D+00 - Leave Link 701 at Sun Aug 18 23:22:10 2019, MaxMem= 671088640 cpu: 6.1 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Aug 18 23:22:10 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670565617 working-precision words and 4506 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 10154271 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431699 working-precision words and 4506 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431699 working-precision words and 4506 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431699 working-precision words and 4506 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431699 working-precision words and 4506 shell-pairs - PrismC was handed 33431699 working-precision words and 4506 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431699 working-precision words and 4506 shell-pairs - PrismC was handed 33431699 working-precision words and 4506 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431699 working-precision words and 4506 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431699 working-precision words and 4506 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431699 working-precision words and 4506 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431699 working-precision words and 4506 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431699 working-precision words and 4506 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431699 working-precision words and 4506 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431699 working-precision words and 4506 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431699 working-precision words and 4506 shell-pairs - PrismC was handed 33431699 working-precision words and 4506 shell-pairs - PrismC was handed 33431699 working-precision words and 4506 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431699 working-precision words and 4506 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431699 working-precision words and 4506 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431699 working-precision words and 4506 shell-pairs - IPart= 18 NShTot= 401165 NShNF= 401165 NShFF= 0 MinMC= 7 - NShCPU= 401165 NBCPU= 10233 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 399498 NShNF= 399498 NShFF= 0 MinMC= 7 - NShCPU= 399498 NBCPU= 10513 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 395858 NShNF= 395858 NShFF= 0 MinMC= 7 - NShCPU= 395858 NBCPU= 10293 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 395078 NShNF= 395078 NShFF= 0 MinMC= 7 - NShCPU= 395078 NBCPU= 10356 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 375158 NShNF= 375158 NShFF= 0 MinMC= 7 - NShCPU= 375158 NBCPU= 10080 AvBCPU= 37.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 386946 NShNF= 386946 NShFF= 0 MinMC= 7 - NShCPU= 386946 NBCPU= 10429 AvBCPU= 37.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 395135 NShNF= 395135 NShFF= 0 MinMC= 7 - NShCPU= 395135 NBCPU= 10693 AvBCPU= 37.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 393530 NShNF= 393530 NShFF= 0 MinMC= 7 - NShCPU= 393530 NBCPU= 10466 AvBCPU= 37.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 409970 NShNF= 409970 NShFF= 0 MinMC= 7 - NShCPU= 409970 NBCPU= 10585 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 393134 NShNF= 393134 NShFF= 0 MinMC= 7 - NShCPU= 393134 NBCPU= 10432 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 390311 NShNF= 390311 NShFF= 0 MinMC= 7 - NShCPU= 390311 NBCPU= 10490 AvBCPU= 37.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 387095 NShNF= 387095 NShFF= 0 MinMC= 7 - NShCPU= 387095 NBCPU= 9901 AvBCPU= 39.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 402486 NShNF= 402486 NShFF= 0 MinMC= 7 - NShCPU= 402486 NBCPU= 10344 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 400485 NShNF= 400485 NShFF= 0 MinMC= 7 - NShCPU= 400485 NBCPU= 10246 AvBCPU= 39.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 392506 NShNF= 392506 NShFF= 0 MinMC= 7 - NShCPU= 392506 NBCPU= 10155 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 401411 NShNF= 401411 NShFF= 0 MinMC= 7 - NShCPU= 401411 NBCPU= 10307 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 381182 NShNF= 381182 NShFF= 0 MinMC= 7 - NShCPU= 381182 NBCPU= 10432 AvBCPU= 36.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 388473 NShNF= 388473 NShFF= 0 MinMC= 7 - NShCPU= 388473 NBCPU= 10319 AvBCPU= 37.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 389241 NShNF= 389241 NShFF= 0 MinMC= 7 - NShCPU= 389241 NBCPU= 10558 AvBCPU= 36.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 409210 NShNF= 409210 NShFF= 0 MinMC= 7 - NShCPU= 409210 NBCPU= 10620 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 10807297 LenVP= 33431700 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.83 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 45150 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 9 10732 of 12242 points in 13 batches and 68 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 8 12612 of 13872 points in 12 batches and 78 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 4 13302 of 14582 points in 13 batches and 80 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 3 11374 of 13414 points in 14 batches and 78 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 12 11140 of 11968 points in 10 batches and 55 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 0 10592 of 11328 points in 11 batches and 65 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 19 11914 of 12102 points in 8 batches and 37 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 10 10200 of 10676 points in 11 batches and 53 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 11 13496 of 16258 points in 17 batches and 83 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 17 11225 of 12242 points in 13 batches and 92 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 16 11547 of 12348 points in 12 batches and 60 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 18 12383 of 13514 points in 12 batches and 57 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 5 12981 of 14174 points in 13 batches and 72 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 7 14165 of 15022 points in 11 batches and 63 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 15 12498 of 13254 points in 11 batches and 71 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 13 11296 of 12214 points in 12 batches and 73 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 1 11939 of 13176 points in 13 batches and 80 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 6 12574 of 14568 points in 13 batches and 91 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 2 15095 of 17992 points in 17 batches and 93 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 14 13245 of 14266 points in 12 batches and 55 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - Force at end of L703 - I= 0 X= 7.429910486308D-01 Y= 6.163999445731D-01 Z= -1.101140044219D-03 - I= 1 X= -1.065640600004D-04 Y= 2.147597328950D-05 Z= 3.968605749805D-06 - I= 2 X= 1.161896745216D-05 Y= -5.219158625280D-07 Z= 3.328295733182D-05 - I= 3 X= -2.836466065359D-06 Y= -1.246491457962D-05 Z= 1.392533455657D-06 - I= 4 X= 3.552445706934D-05 Y= 2.629528512088D-05 Z= -2.297914460616D-04 - I= 5 X= -4.345806575312D-05 Y= 1.194571340868D-05 Z= -2.452449452811D-05 - I= 6 X= 2.589703191642D-04 Y= 8.068616186296D-06 Z= -2.869183063329D-04 - I= 7 X= -1.369483988318D-04 Y= -7.135859283747D-05 Z= 4.511471866731D-04 - I= 8 X= -4.509843167699D-05 Y= 2.218467738402D-05 Z= -1.497477212542D-05 - I= 9 X= 4.326327547932D-06 Y= -8.708612064368D-06 Z= -9.259800825223D-06 - I= 10 X= -1.514843719408D-06 Y= -9.337478416693D-06 Z= 6.532699022177D-06 - I= 11 X= 1.175785150132D-06 Y= -8.405186527227D-06 Z= 2.073341531855D-05 - I= 12 X= 2.480440952590D-05 Y= 2.082643478207D-05 Z= 4.841142201473D-05 - Leave Link 703 at Sun Aug 18 23:22:22 2019, MaxMem= 671088640 cpu: 245.5 elap: 12.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 469 IFX = 514 IFXYZ = 550 - IFFX = 586 IFFFX = 586 IFLen = 45 - IFFLen= 0 IFFFLn= 0 IEDerv= 586 - LEDerv= 1781 IFroze= 2809 ICStrt= 142870 - Dipole = 7.42991049D-01 6.16399945D-01-1.10114004D-03 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 -0.000106564 0.000021476 0.000003969 - 2 9 0.000011619 -0.000000522 0.000033283 - 3 9 -0.000002836 -0.000012465 0.000001393 - 4 6 0.000035524 0.000026295 -0.000229791 - 5 6 -0.000043458 0.000011946 -0.000024524 - 6 6 0.000258970 0.000008069 -0.000286918 - 7 1 -0.000136948 -0.000071359 0.000451147 - 8 1 -0.000045098 0.000022185 -0.000014975 - 9 1 0.000004326 -0.000008709 -0.000009260 - 10 1 -0.000001515 -0.000009337 0.000006533 - 11 1 0.000001176 -0.000008405 0.000020733 - 12 1 0.000024804 0.000020826 0.000048411 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000451147 RMS 0.000112351 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1780 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 0.000106587 -0.000021710 -0.000000872 - 2 9 -0.000010315 0.000002173 -0.000033644 - 3 9 0.000002918 0.000012505 -0.000000678 - 4 6 -0.000044492 -0.000037176 0.000226707 - 5 6 0.000042444 -0.000013296 0.000025583 - 6 6 -0.000269947 -0.000020776 0.000275953 - 7 1 0.000154551 0.000092413 -0.000441537 - 8 1 0.000044430 -0.000023070 0.000015621 - 9 1 -0.000004663 0.000008271 0.000009495 - 10 1 0.000001790 0.000009635 -0.000006011 - 11 1 -0.000000349 0.000009398 -0.000020334 - 12 1 -0.000022953 -0.000018367 -0.000050284 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000441537 RMS 0.000112351 - Final forces over variables, Energy=-4.17386952D+02: - 1.97963512D-05-6.05946344D-06-1.51145321D-05-5.33940856D-05 - -4.57259695D-05 1.97077277D-06 3.27836442D-06-9.13161070D-05 - 1.36333394D-06-8.03286304D-06 2.61632524D-05-2.78076394D-04 - 9.65596640D-05 2.46121007D-05 7.34836269D-05 8.07050226D-05 - -2.36169646D-05 3.75249399D-05 1.72479224D-05-6.39863057D-05 - 2.77504070D-05 1.13755619D-05-2.34935391D-05-1.07849935D-05 - 2.92750991D-05-6.92857220D-05 1.46920459D-05 1.13757394D-06 - 2.39941421D-05-2.54384716D-04 3.12412641D-05 2.06395053D-05 - -6.36590528D-06 5.96119720D-05 4.90102133D-05 2.20048027D-05 - -2.01654683D-05-3.07672270D-05-5.77726376D-05-7.49964238D-05 - -6.35792585D-05-1.00068671D-05-8.66974369D-06-3.32905864D-05 - -4.19430600D-05 - Leave Link 716 at Sun Aug 18 23:22:22 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000336348 RMS 0.000092416 - Search for a saddle point. - Step number 7 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 3 4 5 6 7 - ITU= 0 0 0 0 0 0 0 - Eigenvalues --- -0.04914 0.00027 0.00218 0.00458 0.02959 - Eigenvalues --- 0.03291 0.04581 0.05401 0.06118 0.07610 - Eigenvalues --- 0.08333 0.08629 0.08733 0.10168 0.10881 - Eigenvalues --- 0.11445 0.14215 0.19640 0.23729 0.25355 - Eigenvalues --- 0.27408 0.35698 0.35853 0.36029 0.36227 - Eigenvalues --- 0.36375 0.37464 0.38175 0.41318 0.55517 - Eigenvectors required to have negative eigenvalues: - R8 R5 A15 A13 A14 - 1 -0.72958 0.62865 0.09647 0.09641 0.08577 - A18 A17 A16 D7 D6 - 1 -0.07383 -0.07331 -0.07291 -0.06345 0.06007 - RFO step: Lambda0=1.181012863D-07 Lambda=-1.18227135D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.06187340 RMS(Int)= 0.00293420 - Iteration 2 RMS(Cart)= 0.00305716 RMS(Int)= 0.00000323 - Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000017 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 - ITry= 1 IFail=0 DXMaxC= 1.99D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53463 0.00003 0.00000 0.00002 0.00002 2.53465 - R2 2.53961 0.00001 0.00000 -0.00001 -0.00001 2.53959 - R3 2.53504 -0.00001 0.00000 0.00001 0.00001 2.53505 - R4 2.80835 -0.00008 0.00000 0.00003 0.00003 2.80838 - R5 2.55591 -0.00016 0.00000 -0.00109 -0.00109 2.55482 - R6 2.04775 -0.00000 0.00000 0.00004 0.00004 2.04779 - R7 2.04764 -0.00000 0.00000 -0.00001 -0.00001 2.04763 - R8 2.50171 -0.00024 0.00000 0.00045 0.00045 2.50216 - R9 2.04885 -0.00001 0.00000 -0.00015 -0.00015 2.04871 - R10 2.04882 0.00000 0.00000 0.00001 0.00001 2.04883 - R11 2.04847 0.00005 0.00000 0.00012 0.00012 2.04859 - A1 1.80236 -0.00034 0.00000 -0.00027 -0.00027 1.80210 - A2 1.96864 0.00011 0.00000 -0.00034 -0.00034 1.96830 - A3 1.96885 0.00003 0.00000 0.00018 0.00018 1.96903 - A4 1.85377 0.00011 0.00000 -0.00077 -0.00077 1.85300 - A5 1.85123 0.00009 0.00000 0.00138 0.00138 1.85261 - A6 1.99918 -0.00003 0.00000 -0.00013 -0.00013 1.99905 - A7 1.86248 0.00006 0.00000 -0.00001 -0.00001 1.86247 - A8 1.86945 0.00003 0.00000 -0.00003 -0.00003 1.86942 - A9 1.94708 -0.00012 0.00000 0.00020 0.00020 1.94727 - A10 1.86196 0.00001 0.00000 0.00001 0.00001 1.86198 - A11 1.96963 0.00004 0.00000 0.00003 0.00003 1.96966 - A12 1.94726 -0.00001 0.00000 -0.00020 -0.00020 1.94705 - A13 1.81576 0.00001 0.00000 0.00085 0.00085 1.81661 - A14 1.83047 -0.00000 0.00000 -0.00049 -0.00049 1.82998 - A15 1.81849 -0.00005 0.00000 -0.00140 -0.00140 1.81709 - A16 1.99245 0.00002 0.00000 0.00078 0.00078 1.99324 - A17 1.98666 0.00001 0.00000 -0.00001 -0.00001 1.98666 - A18 1.99279 0.00001 0.00000 0.00004 0.00004 1.99284 - A19 3.04807 -0.00030 0.00000 -0.00109 -0.00109 3.04698 - D1 -1.05017 0.00007 0.00000 -0.00914 -0.00914 -1.05931 - D2 3.13626 0.00006 0.00000 -0.00928 -0.00928 3.12698 - D3 1.04005 0.00002 0.00000 -0.00918 -0.00918 1.03087 - D4 -3.04371 0.00009 0.00000 -0.00794 -0.00794 -3.05165 - D5 1.14272 0.00007 0.00000 -0.00808 -0.00808 1.13464 - D6 -0.95349 0.00003 0.00000 -0.00797 -0.00797 -0.96147 - D7 0.94048 0.00000 0.00000 -0.00759 -0.00759 0.93289 - D8 -1.15627 -0.00002 0.00000 -0.00774 -0.00774 -1.16401 - D9 3.03071 -0.00005 0.00000 -0.00763 -0.00763 3.02307 - D10 0.23976 -0.00007 0.00000 -0.08725 -0.08725 0.15251 - D11 2.31475 -0.00006 0.00000 -0.08809 -0.08809 2.22667 - D12 -1.83438 0.00001 0.00000 -0.08792 -0.08792 -1.92230 - D13 -1.14090 -0.00001 0.00000 -0.04595 -0.04595 -1.18685 - D14 3.04452 -0.00004 0.00000 -0.04700 -0.04700 2.99752 - D15 0.94513 -0.00002 0.00000 -0.04619 -0.04619 0.89894 - Item Value Threshold Converged? - Maximum Force 0.000336 0.000450 YES - RMS Force 0.000092 0.000300 YES - Maximum Displacement 0.198821 0.001800 NO - RMS Displacement 0.062351 0.001200 NO - Predicted change in Energy=-6.030561D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:22:22 2019, MaxMem= 671088640 cpu: 1.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.472958 -0.639798 -1.216546 - 2 9 0 -1.978262 0.438647 -0.115290 - 3 9 0 -0.565407 -0.804387 0.933276 - 4 6 0 0.250338 1.197374 0.038407 - 5 6 0 -0.690743 0.054335 -0.089704 - 6 6 0 2.591267 -0.092889 0.058954 - 7 1 0 1.462601 0.599419 0.063666 - 8 1 0 0.151169 1.718524 0.983318 - 9 1 0 0.250153 1.841499 -0.832917 - 10 1 0 2.498640 -0.754274 0.912961 - 11 1 0 3.373982 0.651066 0.155722 - 12 1 0 2.582338 -0.606466 -0.895700 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.154472 0.000000 - 3 F 2.158094 2.154247 0.000000 - 4 C 2.339501 2.359225 2.339503 0.000000 - 5 C 1.341277 1.343896 1.341491 1.486130 0.000000 - 6 C 3.363850 4.603638 3.351904 2.673042 3.288672 - 7 H 2.630777 3.449262 2.615284 1.351951 2.226551 - 8 H 3.284908 2.716523 2.623178 1.083646 2.151677 - 9 H 2.612833 2.729252 3.284096 1.083560 2.152117 - 10 H 3.657635 4.745841 3.064524 3.103004 3.439672 - 11 H 4.283503 5.363309 4.271033 3.173227 4.115618 - 12 H 3.072277 4.743455 3.645905 3.092671 3.435017 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.324084 0.000000 - 8 H 3.176436 1.953973 0.000000 - 9 H 3.165139 1.953626 1.823083 0.000000 - 10 H 1.084130 1.904511 3.410322 3.852507 0.000000 - 11 H 1.084193 1.914294 3.494411 3.486093 1.820608 - 12 H 1.084069 1.904823 3.853163 3.381650 1.816619 - 11 12 - 11 H 0.000000 - 12 H 1.820323 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 3.50D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.447650 -0.747358 -1.084065 - 2 9 0 -1.903672 0.404412 0.009175 - 3 9 0 -0.436018 -0.758769 1.073968 - 4 6 0 0.325968 1.175504 0.001009 - 5 6 0 -0.614530 0.024832 -0.000138 - 6 6 0 2.671519 -0.106502 0.000177 - 7 1 0 1.540980 0.582686 0.010160 - 8 1 0 0.269688 1.762388 0.910233 - 9 1 0 0.280797 1.756027 -0.912805 - 10 1 0 2.623240 -0.705613 0.902437 - 11 1 0 3.454299 0.643628 0.006054 - 12 1 0 2.619321 -0.686689 -0.914079 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.2247003 2.0892728 2.0757941 - Leave Link 202 at Sun Aug 18 23:22:23 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 18 primitive shells out of 204 were deleted. - There are 300 symmetry adapted cartesian basis functions of A symmetry. - There are 264 symmetry adapted basis functions of A symmetry. - 264 basis functions, 414 primitive gaussians, 300 cartesian basis functions - 26 alpha electrons 25 beta electrons - nuclear repulsion energy 269.7816909956 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Aug 18 23:22:23 2019, MaxMem= 671088640 cpu: 1.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 264 RedAO= T EigKep= 6.89D-04 NBF= 264 - NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 300 300 300 300 300 MxSgAt= 12 MxSgA2= 12. - Leave Link 302 at Sun Aug 18 23:22:23 2019, MaxMem= 671088640 cpu: 6.7 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Aug 18 23:22:23 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "./Gau-35216.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999997 0.000160 -0.002479 -0.000184 Ang= 0.29 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -417.162391241285 - Leave Link 401 at Sun Aug 18 23:22:24 2019, MaxMem= 671088640 cpu: 18.1 elap: 0.9 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 670899936 LenY= 670809495 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -417.383705804076 - DIIS: error= 6.57D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.383705804076 IErMin= 1 ErrMin= 6.57D-03 - ErrMax= 6.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-02 BMatP= 1.17D-02 - IDIUse=3 WtCom= 9.34D-01 WtEn= 6.57D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.759 Goal= None Shift= 0.000 - Gap= 0.977 Goal= None Shift= 0.000 - GapD= 0.759 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.46D-04 MaxDP=6.98D-03 OVMax= 2.17D-02 - - Cycle 2 Pass 0 IDiag 1: - RMSU= 1.46D-04 CP: 1.00D+00 - E= -417.386894445529 Delta-E= -0.003188641454 Rises=F Damp=F - DIIS: error= 8.70D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386894445529 IErMin= 2 ErrMin= 8.70D-04 - ErrMax= 8.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-04 BMatP= 1.17D-02 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.70D-03 - Coeff-Com: -0.118D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.117D+00 0.112D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=3.50D-05 MaxDP=1.95D-03 DE=-3.19D-03 OVMax= 5.55D-03 - - Cycle 3 Pass 0 IDiag 1: - RMSU= 1.55D-05 CP: 1.00D+00 1.21D+00 - E= -417.387017982592 Delta-E= -0.000123537062 Rises=F Damp=F - DIIS: error= 1.43D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.387017982592 IErMin= 3 ErrMin= 1.43D-04 - ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-06 BMatP= 2.22D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 - Coeff-Com: 0.564D-02-0.140D+00 0.113D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.563D-02-0.140D+00 0.113D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=7.48D-06 MaxDP=3.15D-04 DE=-1.24D-04 OVMax= 9.66D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -417.386959120060 Delta-E= 0.000058862531 Rises=F Damp=F - DIIS: error= 6.63D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386959120060 IErMin= 1 ErrMin= 6.63D-05 - ErrMax= 6.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-06 BMatP= 5.40D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=7.48D-06 MaxDP=3.15D-04 DE= 5.89D-05 OVMax= 2.92D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 6.17D-06 CP: 1.00D+00 - E= -417.386959187034 Delta-E= -0.000000066973 Rises=F Damp=F - DIIS: error= 7.90D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386959187034 IErMin= 1 ErrMin= 6.63D-05 - ErrMax= 7.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-06 BMatP= 5.40D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.497D+00 0.503D+00 - Coeff: 0.497D+00 0.503D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.99D-06 MaxDP=6.43D-05 DE=-6.70D-08 OVMax= 1.67D-04 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.78D-06 CP: 1.00D+00 8.57D-01 - E= -417.386959856654 Delta-E= -0.000000669620 Rises=F Damp=F - DIIS: error= 8.64D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386959856654 IErMin= 3 ErrMin= 8.64D-06 - ErrMax= 8.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-08 BMatP= 5.29D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.322D-01 0.734D-01 0.959D+00 - Coeff: -0.322D-01 0.734D-01 0.959D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=3.91D-07 MaxDP=1.21D-05 DE=-6.70D-07 OVMax= 2.57D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.73D-07 CP: 1.00D+00 9.03D-01 9.93D-01 - E= -417.386959866681 Delta-E= -0.000000010027 Rises=F Damp=F - DIIS: error= 1.73D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.386959866681 IErMin= 4 ErrMin= 1.73D-06 - ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 6.49D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.115D-01 0.888D-02 0.187D+00 0.816D+00 - Coeff: -0.115D-01 0.888D-02 0.187D+00 0.816D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=6.53D-08 MaxDP=2.95D-06 DE=-1.00D-08 OVMax= 8.54D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 5.51D-08 CP: 1.00D+00 9.05D-01 1.00D+00 1.10D+00 - E= -417.386959866991 Delta-E= -0.000000000310 Rises=F Damp=F - DIIS: error= 8.92D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.386959866991 IErMin= 5 ErrMin= 8.92D-07 - ErrMax= 8.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 1.02D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.913D-03-0.674D-02-0.685D-01 0.259D+00 0.815D+00 - Coeff: 0.913D-03-0.674D-02-0.685D-01 0.259D+00 0.815D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=4.08D-08 MaxDP=2.10D-06 DE=-3.10D-10 OVMax= 4.19D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 2.39D-08 CP: 1.00D+00 9.05D-01 1.01D+00 1.22D+00 9.86D-01 - E= -417.386959867065 Delta-E= -0.000000000074 Rises=F Damp=F - DIIS: error= 2.54D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -417.386959867065 IErMin= 6 ErrMin= 2.54D-07 - ErrMax= 2.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-11 BMatP= 2.37D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.132D-02-0.319D-02-0.411D-01 0.710D-02 0.269D+00 0.767D+00 - Coeff: 0.132D-02-0.319D-02-0.411D-01 0.710D-02 0.269D+00 0.767D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.10D-08 MaxDP=4.72D-07 DE=-7.38D-11 OVMax= 1.84D-06 - - Cycle 10 Pass 1 IDiag 1: - RMSU= 7.22D-09 CP: 1.00D+00 9.05D-01 1.01D+00 1.24D+00 1.05D+00 - CP: 1.15D+00 - E= -417.386959867074 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 9.97D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -417.386959867074 IErMin= 7 ErrMin= 9.97D-08 - ErrMax= 9.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 2.57D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.151D-03 0.270D-03 0.104D-02-0.301D-01-0.607D-01 0.128D+00 - Coeff-Com: 0.961D+00 - Coeff: 0.151D-03 0.270D-03 0.104D-02-0.301D-01-0.607D-01 0.128D+00 - Coeff: 0.961D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=6.47D-09 MaxDP=3.91D-07 DE=-9.09D-12 OVMax= 7.16D-07 - - SCF Done: E(UM062X) = -417.386959867 A.U. after 10 cycles - NFock= 10 Conv=0.65D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - = 0.000000000000E+00 - KE= 4.153978776537D+02 PE=-1.526737262663D+03 EE= 4.241707341466D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7588, after 0.7500 - Leave Link 502 at Sun Aug 18 23:23:08 2019, MaxMem= 671088640 cpu: 868.3 elap: 43.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.47D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 45. - PRISM was handed 670532793 working-precision words and 4500 shell-pairs - IPart= 0 NShTot= 4500 NBatch= 66 AvBLen= 68.2 - PrSmSu: NxtVal= 46. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 2. - PRISM was handed 33414714 working-precision words and 4613 shell-pairs - PRISM was handed 33414714 working-precision words and 4613 shell-pairs - PRISM was handed 33414714 working-precision words and 4613 shell-pairs - PRISM was handed 33414714 working-precision words and 4613 shell-pairs - PRISM was handed 33414714 working-precision words and 4613 shell-pairs - PRISM was handed 33414714 working-precision words and 4613 shell-pairs - PRISM was handed 33414714 working-precision words and 4613 shell-pairs - PRISM was handed 33414714 working-precision words and 4613 shell-pairs - PRISM was handed 33414714 working-precision words and 4613 shell-pairs - PRISM was handed 33414714 working-precision words and 4613 shell-pairs - PRISM was handed 33414714 working-precision words and 4613 shell-pairs - PRISM was handed 33414714 working-precision words and 4613 shell-pairs - PRISM was handed 33414714 working-precision words and 4613 shell-pairs - PRISM was handed 33414714 working-precision words and 4613 shell-pairs - PRISM was handed 33414714 working-precision words and 4613 shell-pairs - PRISM was handed 33414714 working-precision words and 4613 shell-pairs - PRISM was handed 33414714 working-precision words and 4613 shell-pairs - PRISM was handed 33414714 working-precision words and 4613 shell-pairs - PRISM was handed 33414714 working-precision words and 4613 shell-pairs - PRISM was handed 33414714 working-precision words and 4613 shell-pairs - IPart= 0 NShTot= 269 NBatch= 63 AvBLen= 4.3 - IPart= 5 NShTot= 246 NBatch= 46 AvBLen= 5.3 - IPart= 13 NShTot= 216 NBatch= 28 AvBLen= 7.7 - IPart= 6 NShTot= 238 NBatch= 40 AvBLen= 6.0 - IPart= 8 NShTot= 231 NBatch= 34 AvBLen= 6.8 - IPart= 14 NShTot= 214 NBatch= 27 AvBLen= 7.9 - IPart= 17 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 2 NShTot= 260 NBatch= 57 AvBLen= 4.6 - IPart= 15 NShTot= 212 NBatch= 27 AvBLen= 7.9 - IPart= 16 NShTot= 210 NBatch= 26 AvBLen= 8.1 - IPart= 19 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 18 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 12 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 3 NShTot= 255 NBatch= 53 AvBLen= 4.8 - IPart= 10 NShTot= 222 NBatch= 29 AvBLen= 7.7 - IPart= 7 NShTot= 233 NBatch= 36 AvBLen= 6.5 - IPart= 11 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 4 NShTot= 250 NBatch= 49 AvBLen= 5.1 - IPart= 9 NShTot= 227 NBatch= 32 AvBLen= 7.1 - IPart= 1 NShTot= 263 NBatch= 60 AvBLen= 4.4 - PrSmSu: NxtVal= 41. - Entering OneElI... - Calculate potential energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 25. - PRISM was handed 33440066 working-precision words and 4279 shell-pairs - PRISM was handed 33440066 working-precision words and 4279 shell-pairs - PRISM was handed 33440066 working-precision words and 4279 shell-pairs - PRISM was handed 33440066 working-precision words and 4279 shell-pairs - PRISM was handed 33440066 working-precision words and 4279 shell-pairs - PRISM was handed 33440066 working-precision words and 4279 shell-pairs - PRISM was handed 33440066 working-precision words and 4279 shell-pairs - PRISM was handed 33440066 working-precision words and 4279 shell-pairs - PRISM was handed 33440066 working-precision words and 4279 shell-pairs - PRISM was handed 33440066 working-precision words and 4279 shell-pairs - PRISM was handed 33440066 working-precision words and 4279 shell-pairs - PRISM was handed 33440066 working-precision words and 4279 shell-pairs - PRISM was handed 33440066 working-precision words and 4279 shell-pairs - PRISM was handed 33440066 working-precision words and 4279 shell-pairs - PRISM was handed 33440066 working-precision words and 4279 shell-pairs - PRISM was handed 33440066 working-precision words and 4279 shell-pairs - PRISM was handed 33440066 working-precision words and 4279 shell-pairs - PRISM was handed 33440066 working-precision words and 4279 shell-pairs - PRISM was handed 33440066 working-precision words and 4279 shell-pairs - PRISM was handed 33440066 working-precision words and 4279 shell-pairs - IPart= 19 NShTot= 2316 NBatch= 193 AvBLen= 12.0 - IPart= 17 NShTot= 2352 NBatch= 196 AvBLen= 12.0 - IPart= 15 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 11 NShTot= 2448 NBatch= 204 AvBLen= 12.0 - IPart= 18 NShTot= 2340 NBatch= 195 AvBLen= 12.0 - IPart= 16 NShTot= 2376 NBatch= 198 AvBLen= 12.0 - IPart= 7 NShTot= 2556 NBatch= 213 AvBLen= 12.0 - IPart= 9 NShTot= 2496 NBatch= 208 AvBLen= 12.0 - IPart= 6 NShTot= 2580 NBatch= 215 AvBLen= 12.0 - IPart= 5 NShTot= 2736 NBatch= 228 AvBLen= 12.0 - IPart= 8 NShTot= 2508 NBatch= 209 AvBLen= 12.0 - IPart= 10 NShTot= 2460 NBatch= 205 AvBLen= 12.0 - IPart= 0 NShTot= 3048 NBatch= 254 AvBLen= 12.0 - IPart= 2 NShTot= 2928 NBatch= 244 AvBLen= 12.0 - IPart= 13 NShTot= 2424 NBatch= 202 AvBLen= 12.0 - IPart= 12 NShTot= 2436 NBatch= 203 AvBLen= 12.0 - IPart= 4 NShTot= 2784 NBatch= 232 AvBLen= 12.0 - IPart= 3 NShTot= 2820 NBatch= 235 AvBLen= 12.0 - IPart= 1 NShTot= 2964 NBatch= 247 AvBLen= 12.0 - IPart= 14 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - PrSmSu: NxtVal= 501. - Force l701 out - I= 0 X= 7.421596667432D-01 Y= 6.166942330271D-01 Z= -5.216019741634D-04 - I= 1 X= 1.334754823550D+00 Y= -1.222986580052D+01 Z= -1.843867510560D+01 - I= 2 X= -2.151510123162D+01 Y= 7.185086030523D+00 Z= 1.521918303904D-01 - I= 3 X= 1.510454834009D+00 Y= -1.242021585948D+01 Z= 1.827490631388D+01 - I= 4 X= 6.166065631044D+00 Y= 7.774868718146D+00 Z= 1.177208587051D-02 - I= 5 X= 2.261179299219D+00 Y= 4.375618158571D+00 Z= -2.240994137337D-03 - I= 6 X= 4.844918459213D+00 Y= 4.304624554487D-01 Z= 2.392729060716D-03 - I= 7 X= 7.667298382707D-01 Y= 5.165807259537D-01 Z= 3.799884767656D-02 - I= 8 X= 3.254145119562D-01 Y= 3.018124196022D+00 Z= 3.318331368008D+00 - I= 9 X= 3.773209472575D-01 Y= 2.991544601808D+00 Z= -3.334301000408D+00 - I= 10 X= 5.823313433982D-01 Y= -1.872697656877D+00 Z= 2.759662208440D+00 - I= 11 X= 2.771999375472D+00 Y= 2.045636289907D+00 Z= 1.593022525500D-02 - I= 12 X= 5.739321682278D-01 Y= -1.815141859498D+00 Z= -2.797968508434D+00 - Leave Link 701 at Sun Aug 18 23:23:08 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Aug 18 23:23:08 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670565674 working-precision words and 4507 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 10158778 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431740 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431740 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431740 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431740 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431740 working-precision words and 4507 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431740 working-precision words and 4507 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431740 working-precision words and 4507 shell-pairs - PrismC was handed 33431740 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431740 working-precision words and 4507 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431740 working-precision words and 4507 shell-pairs - PrismC was handed 33431740 working-precision words and 4507 shell-pairs - PrismC was handed 33431740 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431740 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431740 working-precision words and 4507 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431740 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431740 working-precision words and 4507 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431740 working-precision words and 4507 shell-pairs - PrismC was handed 33431740 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431740 working-precision words and 4507 shell-pairs - PrismC was handed 33431740 working-precision words and 4507 shell-pairs - IPart= 8 NShTot= 390880 NShNF= 390880 NShFF= 0 MinMC= 7 - NShCPU= 390880 NBCPU= 10570 AvBCPU= 37.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 409476 NShNF= 409476 NShFF= 0 MinMC= 7 - NShCPU= 409476 NBCPU= 10305 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 408344 NShNF= 408344 NShFF= 0 MinMC= 7 - NShCPU= 408344 NBCPU= 10631 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 407859 NShNF= 407859 NShFF= 0 MinMC= 7 - NShCPU= 407859 NBCPU= 10696 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 375479 NShNF= 375479 NShFF= 0 MinMC= 7 - NShCPU= 375479 NBCPU= 10307 AvBCPU= 36.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 382972 NShNF= 382972 NShFF= 0 MinMC= 7 - NShCPU= 382972 NBCPU= 10215 AvBCPU= 37.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 389356 NShNF= 389356 NShFF= 0 MinMC= 7 - NShCPU= 389356 NBCPU= 10028 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 383386 NShNF= 383386 NShFF= 0 MinMC= 7 - NShCPU= 383386 NBCPU= 10180 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 405014 NShNF= 405014 NShFF= 0 MinMC= 7 - NShCPU= 405014 NBCPU= 10141 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 392106 NShNF= 392106 NShFF= 0 MinMC= 7 - NShCPU= 392106 NBCPU= 10569 AvBCPU= 37.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 390905 NShNF= 390905 NShFF= 0 MinMC= 7 - NShCPU= 390905 NBCPU= 10414 AvBCPU= 37.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 398839 NShNF= 398839 NShFF= 0 MinMC= 7 - NShCPU= 398839 NBCPU= 10657 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 380081 NShNF= 380081 NShFF= 0 MinMC= 7 - NShCPU= 380081 NBCPU= 10140 AvBCPU= 37.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 389830 NShNF= 389830 NShFF= 0 MinMC= 7 - NShCPU= 389830 NBCPU= 10656 AvBCPU= 36.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 404635 NShNF= 404635 NShFF= 0 MinMC= 7 - NShCPU= 404635 NBCPU= 10033 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 395500 NShNF= 395500 NShFF= 0 MinMC= 7 - NShCPU= 395500 NBCPU= 10545 AvBCPU= 37.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 386566 NShNF= 386566 NShFF= 0 MinMC= 7 - NShCPU= 386566 NBCPU= 10384 AvBCPU= 37.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 403337 NShNF= 403337 NShFF= 0 MinMC= 7 - NShCPU= 403337 NBCPU= 10381 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 394932 NShNF= 394932 NShFF= 0 MinMC= 7 - NShCPU= 394932 NBCPU= 10350 AvBCPU= 38.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 401249 NShNF= 401249 NShFF= 0 MinMC= 7 - NShCPU= 401249 NBCPU= 10325 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 10815489 LenVP= 33431741 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.83 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 45150 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 10 11117 of 11940 points in 12 batches and 76 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 19 10691 of 12228 points in 13 batches and 61 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 0 10676 of 11300 points in 10 batches and 58 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 16 10318 of 11006 points in 10 batches and 59 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 15 10785 of 11364 points in 9 batches and 55 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 17 14074 of 16406 points in 15 batches and 77 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 1 16515 of 19778 points in 17 batches and 94 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 14 11428 of 12334 points in 11 batches and 65 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 18 11895 of 12678 points in 11 batches and 53 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 2 11541 of 12186 points in 11 batches and 60 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 5 13233 of 15338 points in 15 batches and 77 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 12 10908 of 11294 points in 10 batches and 48 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 13 11679 of 12608 points in 12 batches and 74 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 7 10417 of 11280 points in 12 batches and 68 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 8 14399 of 15818 points in 13 batches and 92 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 9 11932 of 12980 points in 12 batches and 66 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 11 13189 of 14568 points in 13 batches and 87 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 6 12895 of 14306 points in 15 batches and 72 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 3 13651 of 15030 points in 14 batches and 93 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 4 13005 of 14770 points in 13 batches and 61 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - Force at end of L703 - I= 0 X= 7.421596667432D-01 Y= 6.166942330271D-01 Z= -5.216019741634D-04 - I= 1 X= -9.346422205270D-05 Y= 2.278912597653D-05 Z= 1.266629034546D-06 - I= 2 X= 1.197875296199D-05 Y= 1.563651118808D-06 Z= 3.940416924250D-05 - I= 3 X= 5.506974423142D-07 Y= -1.633179274307D-05 Z= -3.966661921595D-06 - I= 4 X= 1.265370128234D-05 Y= 2.218064259552D-05 Z= -1.849687268952D-04 - I= 5 X= -3.041104920554D-05 Y= 2.667991323868D-06 Z= -3.809811293911D-05 - I= 6 X= 1.815241585135D-04 Y= -4.653113081010D-06 Z= -1.799041037695D-04 - I= 7 X= -2.748230964744D-05 Y= -7.898415731944D-05 Z= 3.630778336895D-04 - I= 8 X= -5.098072524384D-05 Y= 2.594085210017D-05 Z= -9.660630896136D-06 - I= 9 X= 1.288228170188D-05 Y= -4.988539850093D-06 Z= -3.910116174843D-06 - I= 10 X= -2.528157833637D-05 Y= -5.872441971588D-06 Z= -4.957845296527D-06 - I= 11 X= -9.387079875633D-06 Y= 2.682845026669D-05 Z= -9.245323441234D-06 - I= 12 X= 1.741737240935D-05 Y= 8.859331570354D-06 Z= 3.096288937199D-05 - Leave Link 703 at Sun Aug 18 23:23:20 2019, MaxMem= 671088640 cpu: 245.7 elap: 12.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 469 IFX = 514 IFXYZ = 550 - IFFX = 586 IFFFX = 586 IFLen = 45 - IFFLen= 0 IFFFLn= 0 IEDerv= 586 - LEDerv= 1781 IFroze= 2809 ICStrt= 142870 - Dipole = 7.42159667D-01 6.16694233D-01-5.21601974D-04 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 -0.000093464 0.000022789 0.000001267 - 2 9 0.000011979 0.000001564 0.000039404 - 3 9 0.000000551 -0.000016332 -0.000003967 - 4 6 0.000012654 0.000022181 -0.000184969 - 5 6 -0.000030411 0.000002668 -0.000038098 - 6 6 0.000181524 -0.000004653 -0.000179904 - 7 1 -0.000027482 -0.000078984 0.000363078 - 8 1 -0.000050981 0.000025941 -0.000009661 - 9 1 0.000012882 -0.000004989 -0.000003910 - 10 1 -0.000025282 -0.000005872 -0.000004958 - 11 1 -0.000009387 0.000026828 -0.000009245 - 12 1 0.000017417 0.000008859 0.000030963 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000363078 RMS 0.000084844 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1780 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 0.000093382 -0.000023102 0.000001602 - 2 9 -0.000010067 0.000001296 -0.000039945 - 3 9 -0.000000717 0.000016012 0.000005087 - 4 6 -0.000021591 -0.000035189 0.000182102 - 5 6 0.000028535 -0.000005515 0.000039227 - 6 6 -0.000189980 -0.000007231 0.000170861 - 7 1 0.000045075 0.000104415 -0.000354803 - 8 1 0.000050417 -0.000026812 0.000010226 - 9 1 -0.000013048 0.000004762 0.000003632 - 10 1 0.000025022 0.000005381 0.000006570 - 11 1 0.000008890 -0.000027463 0.000007754 - 12 1 -0.000015918 -0.000006554 -0.000032315 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000354803 RMS 0.000084844 - Final forces over variables, Energy=-4.17386960D+02: - 2.86233296D-05 1.17948559D-05-7.70966820D-06-7.56474889D-05 - -1.59525639D-04-1.30679455D-06-3.48777886D-06-2.37609317D-04 - -1.15255437D-05 1.21985231D-06 5.39723979D-05-3.36348115D-04 - 1.05769479D-04 3.46603300D-05 1.09750363D-04 8.71657830D-05 - -3.10945286D-05 5.85328524D-05 2.51305140D-05-1.21618151D-04 - 9.90967674D-06 4.07025037D-05-5.37257637D-06 9.09547147D-06 - -4.57524682D-07-4.54038750D-05 1.71550981D-05 6.01533894D-06 - 5.80174267D-06-2.95587261D-04 7.33876505D-05 5.63576930D-05 - 1.88587789D-05 8.79312002D-05 7.09012427D-05 3.34023286D-05 - 7.89808436D-07-1.62401491D-05-5.37390631D-05-6.89673765D-05 - -5.81038050D-05 9.01134340D-06-1.20239541D-05-3.52536751D-05 - -2.09150700D-05 - Leave Link 716 at Sun Aug 18 23:23:20 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000268102 RMS 0.000074765 - Search for a saddle point. - Step number 8 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 4 5 6 7 8 - ITU= 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.04914 0.00029 0.00213 0.00459 0.02959 - Eigenvalues --- 0.03291 0.04577 0.05401 0.06118 0.07609 - Eigenvalues --- 0.08333 0.08629 0.08733 0.10168 0.10881 - Eigenvalues --- 0.11445 0.14212 0.19629 0.23729 0.25354 - Eigenvalues --- 0.27408 0.35698 0.35853 0.36029 0.36227 - Eigenvalues --- 0.36375 0.37464 0.38175 0.41317 0.55517 - Eigenvectors required to have negative eigenvalues: - R8 R5 A15 A13 A14 - 1 -0.72957 0.62867 0.09651 0.09642 0.08582 - A18 A17 A16 D7 D6 - 1 -0.07372 -0.07326 -0.07290 -0.06345 0.06010 - RFO step: Lambda0=3.023652849D-09 Lambda=-3.19798505D-06. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.01872678 RMS(Int)= 0.00031636 - Iteration 2 RMS(Cart)= 0.00027532 RMS(Int)= 0.00000007 - Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000007 - ITry= 1 IFail=0 DXMaxC= 6.28D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53465 0.00003 0.00000 0.00014 0.00014 2.53479 - R2 2.53959 0.00001 0.00000 -0.00002 -0.00002 2.53957 - R3 2.53505 -0.00001 0.00000 -0.00006 -0.00006 2.53499 - R4 2.80838 -0.00006 0.00000 -0.00003 -0.00003 2.80835 - R5 2.55482 -0.00015 0.00000 -0.00043 -0.00043 2.55439 - R6 2.04779 -0.00001 0.00000 -0.00003 -0.00003 2.04776 - R7 2.04763 -0.00000 0.00000 -0.00001 -0.00001 2.04763 - R8 2.50216 -0.00013 0.00000 -0.00012 -0.00012 2.50203 - R9 2.04871 -0.00000 0.00000 -0.00002 -0.00002 2.04869 - R10 2.04883 -0.00001 0.00000 -0.00000 -0.00000 2.04883 - R11 2.04859 0.00003 0.00000 0.00006 0.00006 2.04866 - A1 1.80210 -0.00027 0.00000 -0.00087 -0.00087 1.80122 - A2 1.96830 0.00008 0.00000 0.00015 0.00015 1.96845 - A3 1.96903 0.00003 0.00000 0.00008 0.00008 1.96911 - A4 1.85300 0.00009 0.00000 -0.00006 -0.00006 1.85294 - A5 1.85261 0.00007 0.00000 0.00044 0.00044 1.85305 - A6 1.99905 -0.00002 0.00000 0.00015 0.00015 1.99920 - A7 1.86247 0.00005 0.00000 -0.00010 -0.00010 1.86237 - A8 1.86942 0.00002 0.00000 -0.00004 -0.00004 1.86938 - A9 1.94727 -0.00010 0.00000 -0.00009 -0.00009 1.94718 - A10 1.86198 0.00001 0.00000 0.00016 0.00016 1.86213 - A11 1.96966 0.00004 0.00000 0.00019 0.00019 1.96985 - A12 1.94705 -0.00001 0.00000 -0.00012 -0.00012 1.94694 - A13 1.81661 0.00003 0.00000 0.00070 0.00070 1.81730 - A14 1.82998 0.00004 0.00000 0.00058 0.00058 1.83056 - A15 1.81709 -0.00004 0.00000 -0.00068 -0.00068 1.81641 - A16 1.99324 -0.00003 0.00000 -0.00027 -0.00027 1.99297 - A17 1.98666 0.00000 0.00000 -0.00010 -0.00010 1.98656 - A18 1.99284 -0.00000 0.00000 -0.00011 -0.00011 1.99273 - A19 3.04698 -0.00026 0.00000 -0.00301 -0.00301 3.04397 - D1 -1.05931 0.00007 0.00000 0.00174 0.00174 -1.05757 - D2 3.12698 0.00006 0.00000 0.00180 0.00180 3.12878 - D3 1.03087 0.00002 0.00000 0.00155 0.00155 1.03242 - D4 -3.05165 0.00008 0.00000 0.00224 0.00224 -3.04941 - D5 1.13464 0.00007 0.00000 0.00230 0.00230 1.13694 - D6 -0.96147 0.00003 0.00000 0.00205 0.00205 -0.95942 - D7 0.93289 0.00001 0.00000 0.00180 0.00180 0.93469 - D8 -1.16401 -0.00000 0.00000 0.00186 0.00186 -1.16215 - D9 3.02307 -0.00004 0.00000 0.00161 0.00161 3.02468 - D10 0.15251 -0.00004 0.00000 -0.02335 -0.02335 0.12916 - D11 2.22667 -0.00003 0.00000 -0.02361 -0.02361 2.20306 - D12 -1.92230 0.00002 0.00000 -0.02324 -0.02324 -1.94553 - D13 -1.18685 -0.00000 0.00000 -0.01714 -0.01714 -1.20399 - D14 2.99752 -0.00000 0.00000 -0.01741 -0.01741 2.98011 - D15 0.89894 -0.00000 0.00000 -0.01724 -0.01724 0.88170 - Item Value Threshold Converged? - Maximum Force 0.000268 0.000450 YES - RMS Force 0.000075 0.000300 YES - Maximum Displacement 0.062816 0.001800 NO - RMS Displacement 0.018727 0.001200 NO - Predicted change in Energy=-1.597440D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:23:20 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.466011 -0.630944 -1.226379 - 2 9 0 -1.976891 0.436612 -0.122220 - 3 9 0 -0.564874 -0.811265 0.921896 - 4 6 0 0.249910 1.198321 0.044210 - 5 6 0 -0.688726 0.054614 -0.095172 - 6 6 0 2.589513 -0.093402 0.060159 - 7 1 0 1.462549 0.601531 0.066656 - 8 1 0 0.148443 1.711192 0.993379 - 9 1 0 0.250130 1.849759 -0.821655 - 10 1 0 2.511732 -0.731723 0.932979 - 11 1 0 3.375768 0.650502 0.122482 - 12 1 0 2.561577 -0.632148 -0.880186 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.154438 0.000000 - 3 F 2.158095 2.154336 0.000000 - 4 C 2.339477 2.359351 2.339367 0.000000 - 5 C 1.341351 1.343883 1.341458 1.486112 0.000000 - 6 C 3.358624 4.600677 3.347847 2.672555 3.285254 - 7 H 2.628741 3.448567 2.614932 1.351723 2.225599 - 8 H 3.284887 2.717749 2.622350 1.083630 2.151754 - 9 H 2.613532 2.728702 3.284090 1.083557 2.152156 - 10 H 3.679665 4.756699 3.077654 3.103356 3.452296 - 11 H 4.268582 5.362516 4.278374 3.174464 4.113705 - 12 H 3.047316 4.723817 3.613071 3.090135 3.413555 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.324018 0.000000 - 8 H 3.175891 1.953724 0.000000 - 9 H 3.166416 1.953748 1.823154 0.000000 - 10 H 1.084121 1.904959 3.399502 3.854561 0.000000 - 11 H 1.084193 1.914660 3.507015 3.478394 1.820443 - 12 H 1.084102 1.904294 3.850286 3.392061 1.816581 - 11 12 - 11 H 0.000000 - 12 H 1.820286 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.18D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.445012 -0.747715 -1.083460 - 2 9 0 -1.903806 0.402033 0.008145 - 3 9 0 -0.434458 -0.757658 1.074586 - 4 6 0 0.324565 1.177176 0.000836 - 5 6 0 -0.613949 0.024909 -0.000069 - 6 6 0 2.668678 -0.106446 0.000086 - 7 1 0 1.539878 0.585479 0.008824 - 8 1 0 0.268437 1.763398 0.910477 - 9 1 0 0.277727 1.758083 -0.912646 - 10 1 0 2.638336 -0.673819 0.923388 - 11 1 0 3.453198 0.640995 -0.036444 - 12 1 0 2.596149 -0.717919 -0.892168 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.2247402 2.0919761 2.0784706 - Leave Link 202 at Sun Aug 18 23:23:20 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 18 primitive shells out of 204 were deleted. - There are 300 symmetry adapted cartesian basis functions of A symmetry. - There are 264 symmetry adapted basis functions of A symmetry. - 264 basis functions, 414 primitive gaussians, 300 cartesian basis functions - 26 alpha electrons 25 beta electrons - nuclear repulsion energy 269.8354017475 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Aug 18 23:23:21 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 264 RedAO= T EigKep= 6.90D-04 NBF= 264 - NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 300 300 300 300 300 MxSgAt= 12 MxSgA2= 12. - Leave Link 302 at Sun Aug 18 23:23:21 2019, MaxMem= 671088640 cpu: 7.1 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Aug 18 23:23:21 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "./Gau-35216.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999999 0.001348 -0.000192 -0.000290 Ang= 0.16 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -417.162379822614 - Leave Link 401 at Sun Aug 18 23:23:22 2019, MaxMem= 671088640 cpu: 17.8 elap: 0.9 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 670899936 LenY= 670809495 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -417.386738933090 - DIIS: error= 1.95D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386738933090 IErMin= 1 ErrMin= 1.95D-03 - ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 1.02D-03 - IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.759 Goal= None Shift= 0.000 - Gap= 0.977 Goal= None Shift= 0.000 - GapD= 0.759 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.24D-05 MaxDP=2.07D-03 OVMax= 6.34D-03 - - Cycle 2 Pass 0 IDiag 1: - RMSU= 4.24D-05 CP: 1.00D+00 - E= -417.387012954034 Delta-E= -0.000274020944 Rises=F Damp=F - DIIS: error= 2.55D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.387012954034 IErMin= 2 ErrMin= 2.55D-04 - ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-05 BMatP= 1.02D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 - Coeff-Com: -0.117D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.116D+00 0.112D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.02D-05 MaxDP=5.75D-04 DE=-2.74D-04 OVMax= 1.64D-03 - - Cycle 3 Pass 0 IDiag 1: - RMSU= 4.68D-06 CP: 1.00D+00 1.21D+00 - E= -417.387023533385 Delta-E= -0.000010579351 Rises=F Damp=F - DIIS: error= 4.46D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.387023533385 IErMin= 3 ErrMin= 4.46D-05 - ErrMax= 4.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-07 BMatP= 1.90D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.342D-02-0.118D+00 0.111D+01 - Coeff: 0.342D-02-0.118D+00 0.111D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=2.26D-06 MaxDP=8.98D-05 DE=-1.06D-05 OVMax= 2.83D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -417.386961638657 Delta-E= 0.000061894728 Rises=F Damp=F - DIIS: error= 3.25D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386961638657 IErMin= 1 ErrMin= 3.25D-05 - ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 2.08D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=2.26D-06 MaxDP=8.98D-05 DE= 6.19D-05 OVMax= 1.05D-04 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 5.33D-06 CP: 1.00D+00 - E= -417.386961864503 Delta-E= -0.000000225845 Rises=F Damp=F - DIIS: error= 2.65D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386961864503 IErMin= 2 ErrMin= 2.65D-05 - ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-07 BMatP= 2.08D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.290D+00 0.710D+00 - Coeff: 0.290D+00 0.710D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=9.82D-07 MaxDP=3.11D-05 DE=-2.26D-07 OVMax= 8.01D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 9.81D-07 CP: 1.00D+00 1.01D+00 - E= -417.386961921353 Delta-E= -0.000000056850 Rises=F Damp=F - DIIS: error= 1.48D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386961921353 IErMin= 3 ErrMin= 1.48D-05 - ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 6.16D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.341D-01 0.351D+00 0.683D+00 - Coeff: -0.341D-01 0.351D+00 0.683D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=3.96D-07 MaxDP=1.26D-05 DE=-5.68D-08 OVMax= 2.95D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.17D-07 CP: 1.00D+00 1.04D+00 7.28D-01 - E= -417.386961946251 Delta-E= -0.000000024898 Rises=F Damp=F - DIIS: error= 9.14D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.386961946251 IErMin= 4 ErrMin= 9.14D-07 - ErrMax= 9.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-10 BMatP= 1.91D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.496D-02 0.152D-01 0.418D-01 0.948D+00 - Coeff: -0.496D-02 0.152D-01 0.418D-01 0.948D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=5.84D-08 MaxDP=2.32D-06 DE=-2.49D-08 OVMax= 5.87D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 4.22D-08 CP: 1.00D+00 1.05D+00 7.41D-01 1.17D+00 - E= -417.386961946378 Delta-E= -0.000000000127 Rises=F Damp=F - DIIS: error= 4.44D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.386961946378 IErMin= 5 ErrMin= 4.44D-07 - ErrMax= 4.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-11 BMatP= 3.86D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.133D-02-0.267D-01-0.486D-01 0.289D+00 0.785D+00 - Coeff: 0.133D-02-0.267D-01-0.486D-01 0.289D+00 0.785D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.94D-08 MaxDP=7.48D-07 DE=-1.27D-10 OVMax= 2.85D-06 - - Cycle 9 Pass 1 IDiag 1: - RMSU= 1.46D-08 CP: 1.00D+00 1.05D+00 7.44D-01 1.23D+00 9.36D-01 - E= -417.386961946410 Delta-E= -0.000000000032 Rises=F Damp=F - DIIS: error= 1.44D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -417.386961946410 IErMin= 6 ErrMin= 1.44D-07 - ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 9.79D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.927D-03-0.101D-01-0.197D-01 0.483D-02 0.242D+00 0.783D+00 - Coeff: 0.927D-03-0.101D-01-0.197D-01 0.483D-02 0.242D+00 0.783D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=7.60D-09 MaxDP=2.82D-07 DE=-3.18D-11 OVMax= 9.97D-07 - - SCF Done: E(UM062X) = -417.386961946 A.U. after 9 cycles - NFock= 9 Conv=0.76D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - = 0.000000000000E+00 - KE= 4.153981310494D+02 PE=-1.526844622128D+03 EE= 4.242241273847D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7588, after 0.7500 - Leave Link 502 at Sun Aug 18 23:24:00 2019, MaxMem= 671088640 cpu: 767.3 elap: 38.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 7.60D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 45. - PRISM was handed 670532713 working-precision words and 4502 shell-pairs - IPart= 0 NShTot= 4502 NBatch= 66 AvBLen= 68.2 - PrSmSu: NxtVal= 46. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 2. - PRISM was handed 33414689 working-precision words and 4613 shell-pairs - PRISM was handed 33414689 working-precision words and 4613 shell-pairs - PRISM was handed 33414689 working-precision words and 4613 shell-pairs - PRISM was handed 33414689 working-precision words and 4613 shell-pairs - PRISM was handed 33414689 working-precision words and 4613 shell-pairs - PRISM was handed 33414689 working-precision words and 4613 shell-pairs - PRISM was handed 33414689 working-precision words and 4613 shell-pairs - PRISM was handed 33414689 working-precision words and 4613 shell-pairs - PRISM was handed 33414689 working-precision words and 4613 shell-pairs - PRISM was handed 33414689 working-precision words and 4613 shell-pairs - PRISM was handed 33414689 working-precision words and 4613 shell-pairs - PRISM was handed 33414689 working-precision words and 4613 shell-pairs - PRISM was handed 33414689 working-precision words and 4613 shell-pairs - PRISM was handed 33414689 working-precision words and 4613 shell-pairs - PRISM was handed 33414689 working-precision words and 4613 shell-pairs - PRISM was handed 33414689 working-precision words and 4613 shell-pairs - PRISM was handed 33414689 working-precision words and 4613 shell-pairs - PRISM was handed 33414689 working-precision words and 4613 shell-pairs - PRISM was handed 33414689 working-precision words and 4613 shell-pairs - PRISM was handed 33414689 working-precision words and 4613 shell-pairs - IPart= 0 NShTot= 270 NBatch= 63 AvBLen= 4.3 - IPart= 18 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 11 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 19 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 16 NShTot= 210 NBatch= 26 AvBLen= 8.1 - IPart= 17 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 8 NShTot= 230 NBatch= 34 AvBLen= 6.8 - IPart= 1 NShTot= 262 NBatch= 59 AvBLen= 4.4 - IPart= 9 NShTot= 226 NBatch= 32 AvBLen= 7.1 - IPart= 2 NShTot= 260 NBatch= 57 AvBLen= 4.6 - IPart= 15 NShTot= 212 NBatch= 27 AvBLen= 7.9 - IPart= 4 NShTot= 250 NBatch= 49 AvBLen= 5.1 - IPart= 13 NShTot= 217 NBatch= 28 AvBLen= 7.8 - IPart= 10 NShTot= 222 NBatch= 30 AvBLen= 7.4 - IPart= 12 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 14 NShTot= 214 NBatch= 27 AvBLen= 7.9 - IPart= 3 NShTot= 256 NBatch= 54 AvBLen= 4.7 - IPart= 5 NShTot= 246 NBatch= 46 AvBLen= 5.3 - IPart= 6 NShTot= 238 NBatch= 40 AvBLen= 6.0 - IPart= 7 NShTot= 233 NBatch= 36 AvBLen= 6.5 - PrSmSu: NxtVal= 41. - Entering OneElI... - Calculate potential energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 25. - PRISM was handed 33440060 working-precision words and 4276 shell-pairs - PRISM was handed 33440060 working-precision words and 4276 shell-pairs - PRISM was handed 33440060 working-precision words and 4276 shell-pairs - PRISM was handed 33440060 working-precision words and 4276 shell-pairs - PRISM was handed 33440060 working-precision words and 4276 shell-pairs - PRISM was handed 33440060 working-precision words and 4276 shell-pairs - PRISM was handed 33440060 working-precision words and 4276 shell-pairs - PRISM was handed 33440060 working-precision words and 4276 shell-pairs - PRISM was handed 33440060 working-precision words and 4276 shell-pairs - PRISM was handed 33440060 working-precision words and 4276 shell-pairs - PRISM was handed 33440060 working-precision words and 4276 shell-pairs - PRISM was handed 33440060 working-precision words and 4276 shell-pairs - PRISM was handed 33440060 working-precision words and 4276 shell-pairs - PRISM was handed 33440060 working-precision words and 4276 shell-pairs - PRISM was handed 33440060 working-precision words and 4276 shell-pairs - PRISM was handed 33440060 working-precision words and 4276 shell-pairs - PRISM was handed 33440060 working-precision words and 4276 shell-pairs - PRISM was handed 33440060 working-precision words and 4276 shell-pairs - PRISM was handed 33440060 working-precision words and 4276 shell-pairs - PRISM was handed 33440060 working-precision words and 4276 shell-pairs - IPart= 16 NShTot= 2376 NBatch= 198 AvBLen= 12.0 - IPart= 18 NShTot= 2340 NBatch= 195 AvBLen= 12.0 - IPart= 11 NShTot= 2448 NBatch= 204 AvBLen= 12.0 - IPart= 14 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 19 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 4 NShTot= 2772 NBatch= 231 AvBLen= 12.0 - IPart= 13 NShTot= 2424 NBatch= 202 AvBLen= 12.0 - IPart= 8 NShTot= 2508 NBatch= 209 AvBLen= 12.0 - IPart= 3 NShTot= 2820 NBatch= 235 AvBLen= 12.0 - IPart= 2 NShTot= 2928 NBatch= 244 AvBLen= 12.0 - IPart= 6 NShTot= 2580 NBatch= 215 AvBLen= 12.0 - IPart= 7 NShTot= 2556 NBatch= 213 AvBLen= 12.0 - IPart= 10 NShTot= 2472 NBatch= 206 AvBLen= 12.0 - IPart= 12 NShTot= 2436 NBatch= 203 AvBLen= 12.0 - IPart= 15 NShTot= 2376 NBatch= 198 AvBLen= 12.0 - IPart= 1 NShTot= 2964 NBatch= 247 AvBLen= 12.0 - IPart= 9 NShTot= 2496 NBatch= 208 AvBLen= 12.0 - IPart= 17 NShTot= 2352 NBatch= 196 AvBLen= 12.0 - IPart= 5 NShTot= 2712 NBatch= 226 AvBLen= 12.0 - IPart= 0 NShTot= 3036 NBatch= 253 AvBLen= 12.0 - PrSmSu: NxtVal= 501. - Force l701 out - I= 0 X= 7.404460544020D-01 Y= 6.173248569884D-01 Z= -4.122883205087D-04 - I= 1 X= 1.359347374624D+00 Y= -1.223505649827D+01 Z= -1.842927727658D+01 - I= 2 X= -2.153087226763D+01 Y= 7.146868247382D+00 Z= 1.349296677309D-01 - I= 3 X= 1.519922657881D+00 Y= -1.240385758617D+01 Z= 1.828943806618D+01 - I= 4 X= 6.150875084118D+00 Y= 7.789752492730D+00 Z= 8.170394112342D-03 - I= 5 X= 2.250460858789D+00 Y= 4.382449966226D+00 Z= -3.829482192966D-03 - I= 6 X= 4.854940584854D+00 Y= 4.367344775924D-01 Z= 6.006331027744D-04 - I= 7 X= 7.688033455490D-01 Y= 5.219564174759D-01 Z= 3.604307251718D-02 - I= 8 X= 3.262985952977D-01 Y= 3.016252267059D+00 Z= 3.320063637479D+00 - I= 9 X= 3.690430329393D-01 Y= 2.996066577776D+00 Z= -3.333728906213D+00 - I= 10 X= 6.298400546134D-01 Y= -1.771885802534D+00 Z= 2.820130833057D+00 - I= 11 X= 2.777822661927D+00 Y= 2.037443998758D+00 Z= -1.056381341876D-01 - I= 12 X= 5.235180170387D-01 Y= -1.916724558023D+00 Z= -2.736902505010D+00 - Leave Link 701 at Sun Aug 18 23:24:01 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Aug 18 23:24:01 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670565507 working-precision words and 4508 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 10163286 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431648 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431648 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431648 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431648 working-precision words and 4508 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431648 working-precision words and 4508 shell-pairs - PrismC was handed 33431648 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431648 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431648 working-precision words and 4508 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431648 working-precision words and 4508 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431648 working-precision words and 4508 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431648 working-precision words and 4508 shell-pairs - PrismC was handed 33431648 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431648 working-precision words and 4508 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431648 working-precision words and 4508 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431648 working-precision words and 4508 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431648 working-precision words and 4508 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431648 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431648 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431648 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431648 working-precision words and 4508 shell-pairs - IPart= 17 NShTot= 410023 NShNF= 410023 NShFF= 0 MinMC= 7 - NShCPU= 410023 NBCPU= 10301 AvBCPU= 39.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 405648 NShNF= 405648 NShFF= 0 MinMC= 7 - NShCPU= 405648 NBCPU= 10068 AvBCPU= 40.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 396558 NShNF= 396558 NShFF= 0 MinMC= 7 - NShCPU= 396558 NBCPU= 10423 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 386756 NShNF= 386756 NShFF= 0 MinMC= 7 - NShCPU= 386756 NBCPU= 10367 AvBCPU= 37.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 411396 NShNF= 411396 NShFF= 0 MinMC= 7 - NShCPU= 411396 NBCPU= 10297 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 398551 NShNF= 398551 NShFF= 0 MinMC= 7 - NShCPU= 398551 NBCPU= 10360 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 379866 NShNF= 379866 NShFF= 0 MinMC= 7 - NShCPU= 379866 NBCPU= 10410 AvBCPU= 36.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 404859 NShNF= 404859 NShFF= 0 MinMC= 7 - NShCPU= 404859 NBCPU= 10385 AvBCPU= 39.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 400497 NShNF= 400497 NShFF= 0 MinMC= 7 - NShCPU= 400497 NBCPU= 10197 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 387037 NShNF= 387037 NShFF= 0 MinMC= 7 - NShCPU= 387037 NBCPU= 10480 AvBCPU= 36.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 366844 NShNF= 366844 NShFF= 0 MinMC= 7 - NShCPU= 366844 NBCPU= 9936 AvBCPU= 36.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 389734 NShNF= 389734 NShFF= 0 MinMC= 7 - NShCPU= 389734 NBCPU= 10759 AvBCPU= 36.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 391129 NShNF= 391129 NShFF= 0 MinMC= 7 - NShCPU= 391129 NBCPU= 10376 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 386444 NShNF= 386444 NShFF= 0 MinMC= 7 - NShCPU= 386444 NBCPU= 10393 AvBCPU= 37.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 402054 NShNF= 402054 NShFF= 0 MinMC= 7 - NShCPU= 402054 NBCPU= 10626 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 392401 NShNF= 392401 NShFF= 0 MinMC= 7 - NShCPU= 392401 NBCPU= 10488 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 373180 NShNF= 373180 NShFF= 0 MinMC= 7 - NShCPU= 373180 NBCPU= 10284 AvBCPU= 36.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 413564 NShNF= 413564 NShFF= 0 MinMC= 7 - NShCPU= 413564 NBCPU= 10794 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 383822 NShNF= 383822 NShFF= 0 MinMC= 7 - NShCPU= 383822 NBCPU= 10328 AvBCPU= 37.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 415022 NShNF= 415022 NShFF= 0 MinMC= 7 - NShCPU= 415022 NBCPU= 10441 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 10818561 LenVP= 33431649 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.83 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 45150 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 6 11546 of 13772 points in 14 batches and 66 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 4 12007 of 13450 points in 15 batches and 68 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 18 11227 of 12376 points in 11 batches and 78 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 3 14281 of 17544 points in 17 batches and 101 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 14 13528 of 15142 points in 11 batches and 52 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 8 14545 of 16120 points in 13 batches and 87 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 1 12084 of 13100 points in 11 batches and 76 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 16 10025 of 10704 points in 12 batches and 63 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 7 11148 of 11842 points in 12 batches and 54 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 10 11138 of 11772 points in 10 batches and 41 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 0 12252 of 13462 points in 13 batches and 67 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 19 11054 of 11638 points in 12 batches and 62 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 17 10891 of 11224 points in 10 batches and 43 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 13 11961 of 12924 points in 12 batches and 74 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 15 11512 of 12572 points in 12 batches and 76 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 2 11958 of 12888 points in 12 batches and 64 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 5 10959 of 11856 points in 12 batches and 69 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 9 14699 of 16834 points in 14 batches and 76 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 12 12682 of 13422 points in 11 batches and 63 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 11 14833 of 16570 points in 14 batches and 122 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - Force at end of L703 - I= 0 X= 7.404460544020D-01 Y= 6.173248569884D-01 Z= -4.122883205087D-04 - I= 1 X= -6.490053193264D-05 Y= 1.302151538951D-05 Z= -4.169899955997D-06 - I= 2 X= -2.800948628590D-07 Y= 1.435686827200D-06 Z= 2.134786660171D-05 - I= 3 X= 4.999815073070D-06 Y= -1.086302193087D-05 Z= -5.858733672426D-06 - I= 4 X= 3.077870441803D-05 Y= 2.338025274717D-06 Z= -1.651313510381D-04 - I= 5 X= -2.151138145345D-05 Y= 8.521998978495D-06 Z= -1.636735192671D-05 - I= 6 X= 9.203696224525D-05 Y= 2.617753168305D-05 Z= -1.595214127696D-04 - I= 7 X= -3.532307829024D-05 Y= -5.240981697185D-05 Z= 3.177071617529D-04 - I= 8 X= -3.502558994384D-05 Y= 1.615238601094D-05 Z= -8.540889882891D-06 - I= 9 X= 8.445847627936D-06 Y= -2.184174065167D-06 Z= 1.502874757975D-08 - I= 10 X= 7.094332966529D-06 Y= 3.627949629603D-07 Z= -2.885689514454D-06 - I= 11 X= 7.157779232436D-06 Y= -1.680402892390D-07 Z= -7.537814790404D-08 - I= 12 X= 6.527234951426D-06 Y= -2.384885630091D-06 Z= 2.348064976498D-05 - Leave Link 703 at Sun Aug 18 23:24:13 2019, MaxMem= 671088640 cpu: 245.5 elap: 12.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 469 IFX = 514 IFXYZ = 550 - IFFX = 586 IFFFX = 586 IFLen = 45 - IFFLen= 0 IFFFLn= 0 IEDerv= 586 - LEDerv= 1781 IFroze= 2809 ICStrt= 142870 - Dipole = 7.40446054D-01 6.17324857D-01-4.12288321D-04 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 -0.000064901 0.000013022 -0.000004170 - 2 9 -0.000000280 0.000001436 0.000021348 - 3 9 0.000005000 -0.000010863 -0.000005859 - 4 6 0.000030779 0.000002338 -0.000165131 - 5 6 -0.000021511 0.000008522 -0.000016367 - 6 6 0.000092037 0.000026178 -0.000159521 - 7 1 -0.000035323 -0.000052410 0.000317707 - 8 1 -0.000035026 0.000016152 -0.000008541 - 9 1 0.000008446 -0.000002184 0.000000015 - 10 1 0.000007094 0.000000363 -0.000002886 - 11 1 0.000007158 -0.000000168 -0.000000075 - 12 1 0.000006527 -0.000002385 0.000023481 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000317707 RMS 0.000069909 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1780 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 0.000064590 -0.000013647 0.000006395 - 2 9 0.000001360 0.000000253 -0.000021353 - 3 9 -0.000005277 0.000010392 0.000006440 - 4 6 -0.000039112 -0.000015206 0.000162666 - 5 6 0.000020644 -0.000009899 0.000016706 - 6 6 -0.000100036 -0.000038210 0.000152105 - 7 1 0.000051445 0.000077141 -0.000310379 - 8 1 0.000034528 -0.000016958 0.000008992 - 9 1 -0.000008432 0.000002222 -0.000000268 - 10 1 -0.000007232 -0.000000553 0.000002486 - 11 1 -0.000007152 0.000000199 -0.000000273 - 12 1 -0.000005326 0.000004265 -0.000023518 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000310379 RMS 0.000069909 - Final forces over variables, Energy=-4.17386962D+02: - 2.55228324D-05 1.10074448D-05-6.81187455D-06-6.35666611D-05 - -1.47104841D-04-7.95106913D-06-5.57211979D-07-1.27528689D-04 - -2.15404861D-07-1.22721906D-05 3.23689039D-05-2.68101571D-04 - 8.37299609D-05 2.74401170D-05 8.66743190D-05 6.73420396D-05 - -2.15761238D-05 4.50908830D-05 2.27618047D-05-1.03310084D-04 - 9.54313304D-06 4.00609354D-05-8.11662407D-06 3.00378215D-05 - 4.20824618D-05-3.79807012D-05-2.86884360D-05 4.00618386D-06 - -2.33432165D-06-2.64613916D-04 6.80648833D-05 5.57371761D-05 - 2.11410068D-05 8.07106541D-05 6.83829469D-05 3.37867776D-05 - 7.42048388D-06-4.90722331D-06-3.95033926D-05-3.99573010D-05 - -3.20532188D-05 2.37509151D-05-4.28747080D-06-4.32345597D-06 - -3.22168600D-06 - Leave Link 716 at Sun Aug 18 23:24:13 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000186169 RMS 0.000049153 - Search for a saddle point. - Step number 9 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 4 5 6 7 8 - 9 - ITU= 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.04915 0.00072 0.00201 0.00447 0.02958 - Eigenvalues --- 0.03291 0.04554 0.05401 0.06117 0.07607 - Eigenvalues --- 0.08333 0.08629 0.08733 0.10168 0.10878 - Eigenvalues --- 0.11445 0.14201 0.19577 0.23728 0.25351 - Eigenvalues --- 0.27408 0.35698 0.35853 0.36029 0.36227 - Eigenvalues --- 0.36375 0.37464 0.38175 0.41313 0.55517 - Eigenvectors required to have negative eigenvalues: - R8 R5 A15 A13 A14 - 1 -0.72956 0.62868 0.09645 0.09642 0.08582 - A18 A17 A16 D7 D6 - 1 -0.07372 -0.07329 -0.07296 -0.06329 0.06032 - RFO step: Lambda0=2.178749417D-09 Lambda=-1.14521873D-06. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00431923 RMS(Int)= 0.00001887 - Iteration 2 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000001 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 - ITry= 1 IFail=0 DXMaxC= 1.41D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53479 0.00001 0.00000 0.00009 0.00009 2.53488 - R2 2.53957 -0.00000 0.00000 -0.00004 -0.00004 2.53954 - R3 2.53499 -0.00000 0.00000 -0.00003 -0.00003 2.53495 - R4 2.80835 -0.00004 0.00000 -0.00004 -0.00004 2.80831 - R5 2.55439 -0.00008 0.00000 -0.00021 -0.00021 2.55418 - R6 2.04776 -0.00000 0.00000 -0.00002 -0.00002 2.04774 - R7 2.04763 0.00000 0.00000 -0.00000 -0.00000 2.04763 - R8 2.50203 -0.00008 0.00000 0.00001 0.00001 2.50204 - R9 2.04869 0.00000 0.00000 -0.00001 -0.00001 2.04868 - R10 2.04883 -0.00001 0.00000 -0.00000 -0.00000 2.04882 - R11 2.04866 0.00002 0.00000 0.00002 0.00002 2.04868 - A1 1.80122 -0.00019 0.00000 -0.00077 -0.00077 1.80046 - A2 1.96845 0.00005 0.00000 0.00017 0.00017 1.96861 - A3 1.96911 0.00002 0.00000 0.00005 0.00005 1.96916 - A4 1.85294 0.00006 0.00000 0.00015 0.00015 1.85309 - A5 1.85305 0.00005 0.00000 0.00015 0.00015 1.85320 - A6 1.99920 -0.00001 0.00000 0.00015 0.00015 1.99935 - A7 1.86237 0.00004 0.00000 -0.00005 -0.00005 1.86232 - A8 1.86938 0.00002 0.00000 -0.00003 -0.00003 1.86936 - A9 1.94718 -0.00007 0.00000 -0.00010 -0.00010 1.94709 - A10 1.86213 0.00000 0.00000 0.00010 0.00010 1.86223 - A11 1.96985 0.00002 0.00000 0.00015 0.00015 1.97000 - A12 1.94694 -0.00000 0.00000 -0.00007 -0.00007 1.94687 - A13 1.81730 -0.00001 0.00000 0.00011 0.00011 1.81741 - A14 1.83056 -0.00000 0.00000 -0.00014 -0.00014 1.83043 - A15 1.81641 -0.00002 0.00000 -0.00017 -0.00017 1.81624 - A16 1.99297 0.00001 0.00000 0.00010 0.00010 1.99307 - A17 1.98656 0.00001 0.00000 0.00010 0.00010 1.98666 - A18 1.99273 0.00000 0.00000 -0.00004 -0.00004 1.99269 - A19 3.04397 -0.00017 0.00000 -0.00194 -0.00194 3.04204 - D1 -1.05757 0.00005 0.00000 0.00322 0.00322 -1.05435 - D2 3.12878 0.00004 0.00000 0.00325 0.00325 3.13203 - D3 1.03242 0.00002 0.00000 0.00307 0.00307 1.03549 - D4 -3.04941 0.00006 0.00000 0.00340 0.00340 -3.04601 - D5 1.13694 0.00005 0.00000 0.00344 0.00344 1.14037 - D6 -0.95942 0.00003 0.00000 0.00326 0.00326 -0.95616 - D7 0.93469 0.00000 0.00000 0.00298 0.00298 0.93767 - D8 -1.16215 -0.00001 0.00000 0.00301 0.00301 -1.15913 - D9 3.02468 -0.00002 0.00000 0.00283 0.00283 3.02752 - D10 0.12916 -0.00002 0.00000 -0.00417 -0.00417 0.12499 - D11 2.20306 -0.00002 0.00000 -0.00427 -0.00427 2.19879 - D12 -1.94553 0.00002 0.00000 -0.00393 -0.00393 -1.94946 - D13 -1.20399 0.00001 0.00000 -0.00415 -0.00415 -1.20814 - D14 2.98011 0.00000 0.00000 -0.00425 -0.00425 2.97586 - D15 0.88170 0.00001 0.00000 -0.00407 -0.00407 0.87763 - Item Value Threshold Converged? - Maximum Force 0.000186 0.000450 YES - RMS Force 0.000049 0.000300 YES - Maximum Displacement 0.014113 0.001800 NO - RMS Displacement 0.004319 0.001200 NO - Predicted change in Energy=-5.715200D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:24:13 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.460926 -0.630578 -1.226709 - 2 9 0 -1.975942 0.435265 -0.126599 - 3 9 0 -0.565462 -0.811287 0.921268 - 4 6 0 0.249729 1.199131 0.046095 - 5 6 0 -0.687479 0.054611 -0.095981 - 6 6 0 2.588420 -0.093783 0.059706 - 7 1 0 1.462524 0.602873 0.067504 - 8 1 0 0.147643 1.709854 0.996341 - 9 1 0 0.249611 1.852312 -0.818457 - 10 1 0 2.513439 -0.727759 0.935922 - 11 1 0 3.375932 0.649342 0.115013 - 12 1 0 2.555631 -0.636933 -0.877958 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.154423 0.000000 - 3 F 2.158098 2.154384 0.000000 - 4 C 2.339422 2.359433 2.339283 0.000000 - 5 C 1.341401 1.343865 1.341440 1.486092 0.000000 - 6 C 3.352839 4.598696 3.347248 2.672319 3.282953 - 7 H 2.626033 3.448016 2.615623 1.351611 2.224821 - 8 H 3.284802 2.719408 2.621126 1.083617 2.151841 - 9 H 2.614627 2.727595 3.284165 1.083557 2.152170 - 10 H 3.678759 4.757743 3.080068 3.103076 3.452941 - 11 H 4.261443 5.361601 4.279962 3.174928 4.112121 - 12 H 3.036657 4.716917 3.606775 3.089043 3.406976 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.324022 0.000000 - 8 H 3.176127 1.953728 0.000000 - 9 H 3.166779 1.953761 1.823234 0.000000 - 10 H 1.084113 1.905034 3.397440 3.854806 0.000000 - 11 H 1.084191 1.914563 3.510453 3.477412 1.820493 - 12 H 1.084113 1.904180 3.849520 3.393760 1.816642 - 11 12 - 11 H 0.000000 - 12 H 1.820272 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 3.34D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.440985 -0.749768 -1.081398 - 2 9 0 -1.903917 0.400372 0.004209 - 3 9 0 -0.435544 -0.755070 1.076686 - 4 6 0 0.323565 1.178340 0.000618 - 5 6 0 -0.613558 0.024967 -0.000029 - 6 6 0 2.666762 -0.106463 0.000081 - 7 1 0 1.539030 0.587210 0.008592 - 8 1 0 0.267073 1.764634 0.910174 - 9 1 0 0.276159 1.758943 -0.913028 - 10 1 0 2.639655 -0.667062 0.927602 - 11 1 0 3.452114 0.639609 -0.045391 - 12 1 0 2.589364 -0.724208 -0.887445 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.2247695 2.0938334 2.0803154 - Leave Link 202 at Sun Aug 18 23:24:13 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 18 primitive shells out of 204 were deleted. - There are 300 symmetry adapted cartesian basis functions of A symmetry. - There are 264 symmetry adapted basis functions of A symmetry. - 264 basis functions, 414 primitive gaussians, 300 cartesian basis functions - 26 alpha electrons 25 beta electrons - nuclear repulsion energy 269.8726071986 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Aug 18 23:24:13 2019, MaxMem= 671088640 cpu: 1.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 264 RedAO= T EigKep= 6.90D-04 NBF= 264 - NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 300 300 300 300 300 MxSgAt= 12 MxSgA2= 12. - Leave Link 302 at Sun Aug 18 23:24:14 2019, MaxMem= 671088640 cpu: 7.1 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Aug 18 23:24:14 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "./Gau-35216.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999999 0.001096 0.000315 -0.000205 Ang= 0.13 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - Leave Link 401 at Sun Aug 18 23:24:14 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 670899936 LenY= 670809495 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -417.386947816704 - DIIS: error= 3.60D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386947816704 IErMin= 1 ErrMin= 3.60D-04 - ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-05 BMatP= 5.03D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.759 Goal= None Shift= 0.000 - Gap= 0.977 Goal= None Shift= 0.000 - RMSDP=1.04D-05 MaxDP=4.00D-04 OVMax= 1.21D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.04D-05 CP: 1.00D+00 - E= -417.386962192878 Delta-E= -0.000014376174 Rises=F Damp=F - DIIS: error= 4.92D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386962192878 IErMin= 2 ErrMin= 4.92D-05 - ErrMax= 4.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 5.03D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.127D+00 0.113D+01 - Coeff: -0.127D+00 0.113D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=2.51D-06 MaxDP=1.08D-04 DE=-1.44D-05 OVMax= 3.52D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.29D-06 CP: 1.00D+00 1.21D+00 - E= -417.386962803128 Delta-E= -0.000000610249 Rises=F Damp=F - DIIS: error= 9.49D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386962803128 IErMin= 3 ErrMin= 9.49D-06 - ErrMax= 9.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-08 BMatP= 1.09D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.328D-02-0.572D-01 0.106D+01 - Coeff: -0.328D-02-0.572D-01 0.106D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=6.04D-07 MaxDP=2.00D-05 DE=-6.10D-07 OVMax= 7.02D-05 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 4.07D-07 CP: 1.00D+00 1.24D+00 1.26D+00 - E= -417.386962818062 Delta-E= -0.000000014935 Rises=F Damp=F - DIIS: error= 5.50D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.386962818062 IErMin= 4 ErrMin= 5.50D-06 - ErrMax= 5.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-08 BMatP= 4.15D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.808D-02-0.119D+00 0.559D+00 0.552D+00 - Coeff: 0.808D-02-0.119D+00 0.559D+00 0.552D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.92D-07 MaxDP=4.91D-06 DE=-1.49D-08 OVMax= 1.80D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.24D-07 CP: 1.00D+00 1.24D+00 1.34D+00 7.76D-01 - E= -417.386962823583 Delta-E= -0.000000005520 Rises=F Damp=F - DIIS: error= 1.12D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.386962823583 IErMin= 5 ErrMin= 1.12D-06 - ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 3.31D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.533D-03-0.269D-02-0.322D-01 0.232D-01 0.101D+01 - Coeff: 0.533D-03-0.269D-02-0.322D-01 0.232D-01 0.101D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=6.95D-08 MaxDP=2.68D-06 DE=-5.52D-09 OVMax= 1.02D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 3.64D-08 CP: 1.00D+00 1.24D+00 1.37D+00 8.47D-01 1.24D+00 - E= -417.386962823777 Delta-E= -0.000000000194 Rises=F Damp=F - DIIS: error= 5.27D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -417.386962823777 IErMin= 6 ErrMin= 5.27D-07 - ErrMax= 5.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 3.54D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.827D-03 0.140D-01-0.827D-01-0.620D-01 0.379D+00 0.752D+00 - Coeff: -0.827D-03 0.140D-01-0.827D-01-0.620D-01 0.379D+00 0.752D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=2.28D-08 MaxDP=7.77D-07 DE=-1.94D-10 OVMax= 3.54D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.19D-08 CP: 1.00D+00 1.24D+00 1.38D+00 8.73D-01 1.35D+00 - CP: 9.45D-01 - E= -417.386962823820 Delta-E= -0.000000000043 Rises=F Damp=F - DIIS: error= 1.61D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -417.386962823820 IErMin= 7 ErrMin= 1.61D-07 - ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 1.07D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.361D-03 0.549D-02-0.273D-01-0.253D-01 0.325D-01 0.276D+00 - Coeff-Com: 0.739D+00 - Coeff: -0.361D-03 0.549D-02-0.273D-01-0.253D-01 0.325D-01 0.276D+00 - Coeff: 0.739D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=6.63D-09 MaxDP=2.25D-07 DE=-4.34D-11 OVMax= 1.09D-06 - - SCF Done: E(UM062X) = -417.386962824 A.U. after 7 cycles - NFock= 7 Conv=0.66D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - = 0.000000000000E+00 - KE= 4.153982910687D+02 PE=-1.526919054190D+03 EE= 4.242611930987D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7588, after 0.7500 - Leave Link 502 at Sun Aug 18 23:24:51 2019, MaxMem= 671088640 cpu: 730.8 elap: 36.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.63D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 45. - PRISM was handed 670532671 working-precision words and 4502 shell-pairs - IPart= 0 NShTot= 4502 NBatch= 66 AvBLen= 68.2 - PrSmSu: NxtVal= 46. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 2. - PRISM was handed 33414680 working-precision words and 4614 shell-pairs - PRISM was handed 33414680 working-precision words and 4614 shell-pairs - PRISM was handed 33414680 working-precision words and 4614 shell-pairs - PRISM was handed 33414680 working-precision words and 4614 shell-pairs - PRISM was handed 33414680 working-precision words and 4614 shell-pairs - PRISM was handed 33414680 working-precision words and 4614 shell-pairs - PRISM was handed 33414680 working-precision words and 4614 shell-pairs - PRISM was handed 33414680 working-precision words and 4614 shell-pairs - PRISM was handed 33414680 working-precision words and 4614 shell-pairs - PRISM was handed 33414680 working-precision words and 4614 shell-pairs - PRISM was handed 33414680 working-precision words and 4614 shell-pairs - PRISM was handed 33414680 working-precision words and 4614 shell-pairs - PRISM was handed 33414680 working-precision words and 4614 shell-pairs - PRISM was handed 33414680 working-precision words and 4614 shell-pairs - PRISM was handed 33414680 working-precision words and 4614 shell-pairs - PRISM was handed 33414680 working-precision words and 4614 shell-pairs - PRISM was handed 33414680 working-precision words and 4614 shell-pairs - PRISM was handed 33414680 working-precision words and 4614 shell-pairs - PRISM was handed 33414680 working-precision words and 4614 shell-pairs - PRISM was handed 33414680 working-precision words and 4614 shell-pairs - IPart= 18 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 10 NShTot= 222 NBatch= 30 AvBLen= 7.4 - IPart= 13 NShTot= 217 NBatch= 28 AvBLen= 7.8 - IPart= 19 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 0 NShTot= 270 NBatch= 64 AvBLen= 4.2 - IPart= 2 NShTot= 260 NBatch= 57 AvBLen= 4.6 - IPart= 4 NShTot= 249 NBatch= 49 AvBLen= 5.1 - IPart= 3 NShTot= 256 NBatch= 54 AvBLen= 4.7 - IPart= 15 NShTot= 212 NBatch= 27 AvBLen= 7.9 - IPart= 17 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 14 NShTot= 215 NBatch= 27 AvBLen= 8.0 - IPart= 9 NShTot= 227 NBatch= 33 AvBLen= 6.9 - IPart= 7 NShTot= 233 NBatch= 36 AvBLen= 6.5 - IPart= 12 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 6 NShTot= 238 NBatch= 40 AvBLen= 6.0 - IPart= 11 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 16 NShTot= 210 NBatch= 26 AvBLen= 8.1 - IPart= 5 NShTot= 246 NBatch= 46 AvBLen= 5.3 - IPart= 8 NShTot= 230 NBatch= 34 AvBLen= 6.8 - IPart= 1 NShTot= 262 NBatch= 59 AvBLen= 4.4 - PrSmSu: NxtVal= 41. - Entering OneElI... - Calculate potential energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 25. - PRISM was handed 33440016 working-precision words and 4280 shell-pairs - PRISM was handed 33440016 working-precision words and 4280 shell-pairs - PRISM was handed 33440016 working-precision words and 4280 shell-pairs - PRISM was handed 33440016 working-precision words and 4280 shell-pairs - PRISM was handed 33440016 working-precision words and 4280 shell-pairs - PRISM was handed 33440016 working-precision words and 4280 shell-pairs - PRISM was handed 33440016 working-precision words and 4280 shell-pairs - PRISM was handed 33440016 working-precision words and 4280 shell-pairs - PRISM was handed 33440016 working-precision words and 4280 shell-pairs - PRISM was handed 33440016 working-precision words and 4280 shell-pairs - PRISM was handed 33440016 working-precision words and 4280 shell-pairs - PRISM was handed 33440016 working-precision words and 4280 shell-pairs - PRISM was handed 33440016 working-precision words and 4280 shell-pairs - PRISM was handed 33440016 working-precision words and 4280 shell-pairs - PRISM was handed 33440016 working-precision words and 4280 shell-pairs - PRISM was handed 33440016 working-precision words and 4280 shell-pairs - PRISM was handed 33440016 working-precision words and 4280 shell-pairs - PRISM was handed 33440016 working-precision words and 4280 shell-pairs - PRISM was handed 33440016 working-precision words and 4280 shell-pairs - PRISM was handed 33440016 working-precision words and 4280 shell-pairs - IPart= 13 NShTot= 2424 NBatch= 202 AvBLen= 12.0 - IPart= 15 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 9 NShTot= 2508 NBatch= 209 AvBLen= 12.0 - IPart= 19 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 6 NShTot= 2604 NBatch= 217 AvBLen= 12.0 - IPart= 2 NShTot= 2940 NBatch= 245 AvBLen= 12.0 - IPart= 10 NShTot= 2472 NBatch= 206 AvBLen= 12.0 - IPart= 8 NShTot= 2508 NBatch= 209 AvBLen= 12.0 - IPart= 11 NShTot= 2448 NBatch= 204 AvBLen= 12.0 - IPart= 18 NShTot= 2340 NBatch= 195 AvBLen= 12.0 - IPart= 5 NShTot= 2724 NBatch= 227 AvBLen= 12.0 - IPart= 14 NShTot= 2400 NBatch= 200 AvBLen= 12.0 - IPart= 12 NShTot= 2436 NBatch= 203 AvBLen= 12.0 - IPart= 16 NShTot= 2376 NBatch= 198 AvBLen= 12.0 - IPart= 17 NShTot= 2352 NBatch= 196 AvBLen= 12.0 - IPart= 7 NShTot= 2544 NBatch= 212 AvBLen= 12.0 - IPart= 0 NShTot= 3036 NBatch= 253 AvBLen= 12.0 - IPart= 4 NShTot= 2760 NBatch= 230 AvBLen= 12.0 - IPart= 3 NShTot= 2808 NBatch= 234 AvBLen= 12.0 - IPart= 1 NShTot= 2964 NBatch= 247 AvBLen= 12.0 - PrSmSu: NxtVal= 501. - Force l701 out - I= 0 X= 7.392795504964D-01 Y= 6.177984573675D-01 Z= -5.078377030212D-04 - I= 1 X= 1.409907557672D+00 Y= -1.227016831130D+01 Z= -1.839705879137D+01 - I= 2 X= -2.154213632675D+01 Y= 7.120288544340D+00 Z= 6.992069353033D-02 - I= 3 X= 1.493821555260D+00 Y= -1.236091301902D+01 Z= 1.832574788584D+01 - I= 4 X= 6.139708907887D+00 Y= 7.801028050181D+00 Z= 6.570763897904D-03 - I= 5 X= 2.243018304986D+00 Y= 4.386918894859D+00 Z= -5.330029435361D-03 - I= 6 X= 4.863339542034D+00 Y= 4.383963468518D-01 Z= 2.477667552248D-03 - I= 7 X= 7.706023321918D-01 Y= 5.252385702859D-01 Z= 3.516110167531D-02 - I= 8 X= 3.250100885387D-01 Y= 3.016890808750D+00 Z= 3.320208132931D+00 - I= 9 X= 3.656553425876D-01 Y= 2.996907333342D+00 Z= -3.334612150864D+00 - I= 10 X= 6.386711538099D-01 Y= -1.750928943951D+00 Z= 2.833125975131D+00 - I= 11 X= 2.780318717598D+00 Y= 2.033789663052D+00 Z= -1.317125043748D-01 - I= 12 X= 5.120828241814D-01 Y= -1.937447937391D+00 Z= -2.724498744510D+00 - Leave Link 701 at Sun Aug 18 23:24:51 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Aug 18 23:24:51 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670565479 working-precision words and 4508 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 10163286 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431631 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431631 working-precision words and 4508 shell-pairs - PrismC was handed 33431631 working-precision words and 4508 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431631 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431631 working-precision words and 4508 shell-pairs - PrismC was handed 33431631 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431631 working-precision words and 4508 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431631 working-precision words and 4508 shell-pairs - PrismC was handed 33431631 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431631 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431631 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431631 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431631 working-precision words and 4508 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431631 working-precision words and 4508 shell-pairs - PrismC was handed 33431631 working-precision words and 4508 shell-pairs - PrismC was handed 33431631 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431631 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431631 working-precision words and 4508 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431631 working-precision words and 4508 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431631 working-precision words and 4508 shell-pairs - IPart= 14 NShTot= 384535 NShNF= 384535 NShFF= 0 MinMC= 7 - NShCPU= 384535 NBCPU= 10731 AvBCPU= 35.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 409592 NShNF= 409592 NShFF= 0 MinMC= 7 - NShCPU= 409592 NBCPU= 10219 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 395554 NShNF= 395554 NShFF= 0 MinMC= 7 - NShCPU= 395554 NBCPU= 10487 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 379003 NShNF= 379003 NShFF= 0 MinMC= 7 - NShCPU= 379003 NBCPU= 10333 AvBCPU= 36.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 392667 NShNF= 392667 NShFF= 0 MinMC= 7 - NShCPU= 392667 NBCPU= 10620 AvBCPU= 37.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 398596 NShNF= 398596 NShFF= 0 MinMC= 7 - NShCPU= 398596 NBCPU= 10179 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 394813 NShNF= 394813 NShFF= 0 MinMC= 7 - NShCPU= 394813 NBCPU= 10424 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 390435 NShNF= 390435 NShFF= 0 MinMC= 7 - NShCPU= 390435 NBCPU= 10807 AvBCPU= 36.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 401616 NShNF= 401616 NShFF= 0 MinMC= 7 - NShCPU= 401616 NBCPU= 10255 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 391240 NShNF= 391240 NShFF= 0 MinMC= 7 - NShCPU= 391240 NBCPU= 9790 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 404856 NShNF= 404856 NShFF= 0 MinMC= 7 - NShCPU= 404856 NBCPU= 10759 AvBCPU= 37.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 388596 NShNF= 388596 NShFF= 0 MinMC= 7 - NShCPU= 388596 NBCPU= 10290 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 398854 NShNF= 398854 NShFF= 0 MinMC= 7 - NShCPU= 398854 NBCPU= 10354 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 421076 NShNF= 421076 NShFF= 0 MinMC= 7 - NShCPU= 421076 NBCPU= 10212 AvBCPU= 41.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 407816 NShNF= 407816 NShFF= 0 MinMC= 7 - NShCPU= 407816 NBCPU= 10525 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 398324 NShNF= 398324 NShFF= 0 MinMC= 7 - NShCPU= 398324 NBCPU= 10684 AvBCPU= 37.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 391362 NShNF= 391362 NShFF= 0 MinMC= 7 - NShCPU= 391362 NBCPU= 9874 AvBCPU= 39.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 371161 NShNF= 371161 NShFF= 0 MinMC= 7 - NShCPU= 371161 NBCPU= 10666 AvBCPU= 34.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 382311 NShNF= 382311 NShFF= 0 MinMC= 7 - NShCPU= 382311 NBCPU= 10214 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 396142 NShNF= 396142 NShFF= 0 MinMC= 7 - NShCPU= 396142 NBCPU= 10392 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 10817537 LenVP= 33431632 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.83 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 45150 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 13 12020 of 13414 points in 14 batches and 84 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 19 10439 of 11870 points in 13 batches and 71 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 2 11179 of 13168 points in 13 batches and 75 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 3 10656 of 11428 points in 11 batches and 66 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 5 12316 of 12874 points in 9 batches and 53 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 7 11972 of 13100 points in 11 batches and 69 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 1 15771 of 19082 points in 18 batches and 89 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 14 11183 of 11744 points in 11 batches and 47 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 6 10536 of 11266 points in 12 batches and 69 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 17 10753 of 11266 points in 12 batches and 58 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 12 12911 of 14272 points in 13 batches and 98 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 18 11460 of 12186 points in 11 batches and 68 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 8 12596 of 13598 points in 13 batches and 77 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 4 12420 of 14096 points in 14 batches and 81 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 16 13818 of 15458 points in 12 batches and 52 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 9 11802 of 13702 points in 14 batches and 70 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 0 12419 of 12958 points in 10 batches and 55 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 10 12791 of 14118 points in 13 batches and 72 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 15 12223 of 12818 points in 10 batches and 48 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 11 15057 of 16794 points in 14 batches and 103 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - Force at end of L703 - I= 0 X= 7.392795504964D-01 Y= 6.177984573675D-01 Z= -5.078377030212D-04 - I= 1 X= -4.010064511428D-05 Y= 6.690082134497D-06 Z= -3.433990407586D-06 - I= 2 X= -3.362936098483D-07 Y= 1.384070093202D-06 Z= 1.165877640615D-05 - I= 3 X= 6.270386695206D-06 Y= -5.766347376479D-06 Z= -3.102382066800D-06 - I= 4 X= 2.099898474217D-05 Y= 5.159653952092D-06 Z= -1.579294348747D-04 - I= 5 X= -1.682330990693D-05 Y= 1.086969993747D-05 Z= -8.891537579825D-06 - I= 6 X= 6.186343145576D-05 Y= 1.181073766821D-05 Z= -1.354289906163D-04 - I= 7 X= -2.661207412336D-05 Y= -3.974150051911D-05 Z= 3.044224977843D-04 - I= 8 X= -2.078986510567D-05 Y= 8.224532225487D-06 Z= -4.982355617411D-06 - I= 9 X= 4.832015330136D-06 Y= 1.970164271725D-07 Z= 8.484565747757D-07 - I= 10 X= 4.694233837421D-06 Y= 2.944796034576D-06 Z= -3.567262238491D-06 - I= 11 X= -5.726486436153D-07 Y= 1.765635901929D-06 Z= -1.022086854194D-05 - I= 12 X= 6.575784308405D-06 Y= -3.538376461387D-06 Z= 1.062709121502D-05 - Leave Link 703 at Sun Aug 18 23:25:04 2019, MaxMem= 671088640 cpu: 246.0 elap: 12.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 469 IFX = 514 IFXYZ = 550 - IFFX = 586 IFFFX = 586 IFLen = 45 - IFFLen= 0 IFFFLn= 0 IEDerv= 586 - LEDerv= 1781 IFroze= 2809 ICStrt= 142870 - Dipole = 7.39279550D-01 6.17798457D-01-5.07837703D-04 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 -0.000040101 0.000006690 -0.000003434 - 2 9 -0.000000336 0.000001384 0.000011659 - 3 9 0.000006270 -0.000005766 -0.000003102 - 4 6 0.000020999 0.000005160 -0.000157929 - 5 6 -0.000016823 0.000010870 -0.000008892 - 6 6 0.000061863 0.000011811 -0.000135429 - 7 1 -0.000026612 -0.000039742 0.000304422 - 8 1 -0.000020790 0.000008225 -0.000004982 - 9 1 0.000004832 0.000000197 0.000000848 - 10 1 0.000004694 0.000002945 -0.000003567 - 11 1 -0.000000573 0.000001766 -0.000010221 - 12 1 0.000006576 -0.000003538 0.000010627 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000304422 RMS 0.000063664 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1780 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 0.000039866 -0.000007160 0.000004906 - 2 9 0.000000928 -0.000000434 -0.000011701 - 3 9 -0.000006414 0.000005528 0.000003240 - 4 6 -0.000029025 -0.000017867 0.000155716 - 5 6 0.000016336 -0.000011645 0.000008818 - 6 6 -0.000068697 -0.000022450 0.000130707 - 7 1 0.000042135 0.000064210 -0.000298433 - 8 1 0.000020499 -0.000008712 0.000005343 - 9 1 -0.000004783 -0.000000102 -0.000001106 - 10 1 -0.000004873 -0.000003200 0.000003073 - 11 1 0.000000049 -0.000002593 0.000010059 - 12 1 -0.000006022 0.000004425 -0.000010623 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000298433 RMS 0.000063664 - Final forces over variables, Energy=-4.17386963D+02: - 1.18528657D-05-4.88483034D-07-2.70627650D-06-4.40685629D-05 - -8.21001031D-05-3.18315872D-06 1.58461767D-06-8.33969706D-05 - 3.20780074D-06-5.78708985D-06 1.90031852D-05-1.86169231D-04 - 5.40568138D-05 2.29207655D-05 6.13070670D-05 4.50826182D-05 - -1.43594234D-05 3.52879649D-05 1.52225976D-05-6.89428715D-05 - 3.38383905D-06 2.12225695D-05-1.97250349D-06-5.88202944D-06 - -4.14688413D-06-1.83881771D-05 8.21730700D-06 1.19423622D-05 - 2.27656438D-06-1.71374577D-04 4.68576565D-05 3.57923561D-05 - 1.79540206D-05 5.61541934D-05 4.50888930D-05 2.72505576D-05 - 4.51828931D-06-6.54701110D-06-2.43853465D-05-1.66750444D-05 - -1.52748840D-05 2.39700825D-05 9.62936459D-06 4.89431076D-06 - 1.25177816D-05 - Leave Link 716 at Sun Aug 18 23:25:04 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000116088 RMS 0.000031089 - Search for a saddle point. - Step number 10 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 4 5 6 7 8 - 9 10 - ITU= 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.04914 0.00113 0.00243 0.00359 0.02949 - Eigenvalues --- 0.03290 0.04427 0.05400 0.06114 0.07596 - Eigenvalues --- 0.08333 0.08627 0.08731 0.10163 0.10862 - Eigenvalues --- 0.11444 0.14136 0.19237 0.23723 0.25323 - Eigenvalues --- 0.27407 0.35698 0.35853 0.36029 0.36227 - Eigenvalues --- 0.36373 0.37464 0.38175 0.41286 0.55516 - Eigenvectors required to have negative eigenvalues: - R8 R5 A13 A15 A14 - 1 -0.72954 0.62869 0.09648 0.09637 0.08583 - A18 A17 A16 D6 D7 - 1 -0.07371 -0.07327 -0.07294 0.06281 -0.06099 - RFO step: Lambda0=1.355699768D-09 Lambda=-8.77313731D-07. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00385722 RMS(Int)= 0.00001880 - Iteration 2 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000002 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 - ITry= 1 IFail=0 DXMaxC= 1.12D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53488 0.00001 0.00000 0.00011 0.00011 2.53499 - R2 2.53954 -0.00000 0.00000 -0.00003 -0.00003 2.53951 - R3 2.53495 -0.00000 0.00000 -0.00006 -0.00006 2.53490 - R4 2.80831 -0.00002 0.00000 -0.00003 -0.00003 2.80828 - R5 2.55418 -0.00005 0.00000 -0.00027 -0.00027 2.55390 - R6 2.04774 -0.00000 0.00000 -0.00002 -0.00002 2.04771 - R7 2.04763 0.00000 0.00000 0.00001 0.00001 2.04763 - R8 2.50204 -0.00005 0.00000 0.00005 0.00005 2.50209 - R9 2.04868 0.00001 0.00000 0.00000 0.00000 2.04868 - R10 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 - R11 2.04868 0.00001 0.00000 0.00000 0.00000 2.04868 - A1 1.80046 -0.00012 0.00000 -0.00076 -0.00076 1.79970 - A2 1.96861 0.00003 0.00000 0.00021 0.00021 1.96882 - A3 1.96916 0.00001 0.00000 -0.00001 -0.00001 1.96915 - A4 1.85309 0.00004 0.00000 0.00019 0.00019 1.85329 - A5 1.85320 0.00003 0.00000 0.00013 0.00013 1.85333 - A6 1.99935 -0.00001 0.00000 0.00015 0.00015 1.99950 - A7 1.86232 0.00002 0.00000 -0.00008 -0.00008 1.86224 - A8 1.86936 0.00001 0.00000 -0.00002 -0.00002 1.86934 - A9 1.94709 -0.00004 0.00000 -0.00010 -0.00010 1.94698 - A10 1.86223 -0.00000 0.00000 0.00011 0.00011 1.86234 - A11 1.97000 0.00001 0.00000 0.00012 0.00012 1.97012 - A12 1.94687 0.00000 0.00000 -0.00003 -0.00003 1.94683 - A13 1.81741 -0.00001 0.00000 0.00001 0.00001 1.81742 - A14 1.83043 0.00001 0.00000 0.00018 0.00018 1.83061 - A15 1.81624 -0.00001 0.00000 -0.00030 -0.00030 1.81594 - A16 1.99307 -0.00000 0.00000 -0.00004 -0.00004 1.99303 - A17 1.98666 0.00001 0.00000 0.00003 0.00003 1.98669 - A18 1.99269 0.00001 0.00000 0.00010 0.00010 1.99279 - A19 3.04204 -0.00011 0.00000 -0.00208 -0.00208 3.03996 - D1 -1.05435 0.00003 0.00000 0.00452 0.00452 -1.04983 - D2 3.13203 0.00002 0.00000 0.00461 0.00461 3.13664 - D3 1.03549 0.00001 0.00000 0.00440 0.00440 1.03990 - D4 -3.04601 0.00003 0.00000 0.00463 0.00463 -3.04138 - D5 1.14037 0.00003 0.00000 0.00472 0.00472 1.14509 - D6 -0.95616 0.00002 0.00000 0.00451 0.00451 -0.95165 - D7 0.93767 0.00000 0.00000 0.00424 0.00424 0.94191 - D8 -1.15913 -0.00000 0.00000 0.00432 0.00432 -1.15481 - D9 3.02752 -0.00001 0.00000 0.00412 0.00412 3.03163 - D10 0.12499 -0.00001 0.00000 -0.00406 -0.00406 0.12093 - D11 2.19879 -0.00001 0.00000 -0.00410 -0.00410 2.19469 - D12 -1.94946 0.00002 0.00000 -0.00376 -0.00376 -1.95322 - D13 -1.20814 0.00001 0.00000 -0.00185 -0.00185 -1.20999 - D14 2.97586 0.00001 0.00000 -0.00189 -0.00189 2.97397 - D15 0.87763 0.00001 0.00000 -0.00194 -0.00194 0.87569 - Item Value Threshold Converged? - Maximum Force 0.000116 0.000450 YES - RMS Force 0.000031 0.000300 YES - Maximum Displacement 0.011214 0.001800 NO - RMS Displacement 0.003857 0.001200 NO - Predicted change in Energy=-4.379790D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:25:04 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.454992 -0.631463 -1.225696 - 2 9 0 -1.974885 0.433914 -0.131938 - 3 9 0 -0.566868 -0.810334 0.922069 - 4 6 0 0.249540 1.199971 0.047943 - 5 6 0 -0.686191 0.054535 -0.096333 - 6 6 0 2.587332 -0.094064 0.058848 - 7 1 0 1.462520 0.604379 0.068131 - 8 1 0 0.147023 1.708816 0.999134 - 9 1 0 0.248794 1.854641 -0.815485 - 10 1 0 2.514185 -0.725266 0.937222 - 11 1 0 3.376301 0.647859 0.109331 - 12 1 0 2.550362 -0.639939 -0.877079 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.154393 0.000000 - 3 F 2.158102 2.154436 0.000000 - 4 C 2.339374 2.359506 2.339218 0.000000 - 5 C 1.341457 1.343849 1.341409 1.486079 0.000000 - 6 C 3.345831 4.596628 3.347711 2.672062 3.280566 - 7 H 2.622622 3.447440 2.617067 1.351466 2.224036 - 8 H 3.284691 2.721616 2.619484 1.083604 2.151961 - 9 H 2.616161 2.725886 3.284279 1.083560 2.152152 - 10 H 3.674646 4.757998 3.082264 3.102575 3.452351 - 11 H 4.254147 5.360893 4.281991 3.175725 4.110738 - 12 H 3.025518 4.710229 3.603206 3.087834 3.401049 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.324050 0.000000 - 8 H 3.176416 1.953736 0.000000 - 9 H 3.167123 1.953731 1.823312 0.000000 - 10 H 1.084116 1.905065 3.395886 3.854853 0.000000 - 11 H 1.084191 1.914717 3.513633 3.477485 1.820472 - 12 H 1.084115 1.903982 3.848748 3.394692 1.816667 - 11 12 - 11 H 0.000000 - 12 H 1.820330 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.12D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.435809 -0.752772 -1.078444 - 2 9 0 -1.904001 0.398665 -0.001405 - 3 9 0 -0.437718 -0.751514 1.079657 - 4 6 0 0.322542 1.179543 0.000320 - 5 6 0 -0.613142 0.025020 0.000027 - 6 6 0 2.664787 -0.106460 0.000058 - 7 1 0 1.538163 0.589068 0.008315 - 8 1 0 0.265642 1.766043 0.909703 - 9 1 0 0.274523 1.759706 -0.913576 - 10 1 0 2.639642 -0.662069 0.930635 - 11 1 0 3.451311 0.637958 -0.051833 - 12 1 0 2.583354 -0.728738 -0.883936 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.2247737 2.0957593 2.0822233 - Leave Link 202 at Sun Aug 18 23:25:04 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 18 primitive shells out of 204 were deleted. - There are 300 symmetry adapted cartesian basis functions of A symmetry. - There are 264 symmetry adapted basis functions of A symmetry. - 264 basis functions, 414 primitive gaussians, 300 cartesian basis functions - 26 alpha electrons 25 beta electrons - nuclear repulsion energy 269.9112782653 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Aug 18 23:25:04 2019, MaxMem= 671088640 cpu: 1.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 264 RedAO= T EigKep= 6.91D-04 NBF= 264 - NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 300 300 300 300 300 MxSgAt= 12 MxSgA2= 12. - Leave Link 302 at Sun Aug 18 23:25:04 2019, MaxMem= 671088640 cpu: 6.6 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Aug 18 23:25:04 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "./Gau-35216.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999999 0.001398 0.000492 -0.000207 Ang= 0.17 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - Leave Link 401 at Sun Aug 18 23:25:05 2019, MaxMem= 671088640 cpu: 5.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 670899936 LenY= 670809495 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -417.386949685312 - DIIS: error= 2.28D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386949685312 IErMin= 1 ErrMin= 2.28D-04 - ErrMax= 2.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-05 BMatP= 4.28D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.28D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.759 Goal= None Shift= 0.000 - Gap= 0.977 Goal= None Shift= 0.000 - RMSDP=1.06D-05 MaxDP=2.77D-04 OVMax= 8.69D-04 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.06D-05 CP: 1.00D+00 - E= -417.386962692579 Delta-E= -0.000013007267 Rises=F Damp=F - DIIS: error= 3.32D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386962692579 IErMin= 2 ErrMin= 3.32D-05 - ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 4.28D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.141D+00 0.114D+01 - Coeff: -0.141D+00 0.114D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=2.56D-06 MaxDP=9.47D-05 DE=-1.30D-05 OVMax= 2.89D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.34D-06 CP: 1.00D+00 1.21D+00 - E= -417.386963295980 Delta-E= -0.000000603401 Rises=F Damp=F - DIIS: error= 9.32D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386963295980 IErMin= 3 ErrMin= 9.32D-06 - ErrMax= 9.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-08 BMatP= 1.08D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.355D-02-0.580D-01 0.106D+01 - Coeff: -0.355D-02-0.580D-01 0.106D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=6.20D-07 MaxDP=2.06D-05 DE=-6.03D-07 OVMax= 6.87D-05 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 4.34D-07 CP: 1.00D+00 1.23D+00 1.25D+00 - E= -417.386963312796 Delta-E= -0.000000016816 Rises=F Damp=F - DIIS: error= 6.10D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.386963312796 IErMin= 4 ErrMin= 6.10D-06 - ErrMax= 6.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-08 BMatP= 4.16D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.944D-02-0.123D+00 0.545D+00 0.569D+00 - Coeff: 0.944D-02-0.123D+00 0.545D+00 0.569D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=2.04D-07 MaxDP=5.60D-06 DE=-1.68D-08 OVMax= 2.12D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.40D-07 CP: 1.00D+00 1.24D+00 1.35D+00 8.30D-01 - E= -417.386963318492 Delta-E= -0.000000005696 Rises=F Damp=F - DIIS: error= 1.47D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.386963318492 IErMin= 5 ErrMin= 1.47D-06 - ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-10 BMatP= 3.01D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.606D-03-0.848D-03-0.574D-01 0.185D-01 0.104D+01 - Coeff: 0.606D-03-0.848D-03-0.574D-01 0.185D-01 0.104D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=8.40D-08 MaxDP=3.09D-06 DE=-5.70D-09 OVMax= 1.16D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 4.03D-08 CP: 1.00D+00 1.24D+00 1.38D+00 9.21D-01 1.25D+00 - E= -417.386963318783 Delta-E= -0.000000000291 Rises=F Damp=F - DIIS: error= 5.23D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -417.386963318783 IErMin= 6 ErrMin= 5.23D-07 - ErrMax= 5.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 4.90D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.927D-03 0.147D-01-0.889D-01-0.634D-01 0.409D+00 0.729D+00 - Coeff: -0.927D-03 0.147D-01-0.889D-01-0.634D-01 0.409D+00 0.729D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=2.47D-08 MaxDP=7.76D-07 DE=-2.91D-10 OVMax= 3.56D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 1.31D-08 CP: 1.00D+00 1.24D+00 1.39D+00 9.49D-01 1.35D+00 - CP: 9.06D-01 - E= -417.386963318825 Delta-E= -0.000000000042 Rises=F Damp=F - DIIS: error= 1.73D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -417.386963318825 IErMin= 7 ErrMin= 1.73D-07 - ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 1.44D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.415D-03 0.580D-02-0.291D-01-0.263D-01 0.588D-01 0.283D+00 - Coeff-Com: 0.709D+00 - Coeff: -0.415D-03 0.580D-02-0.291D-01-0.263D-01 0.588D-01 0.283D+00 - Coeff: 0.709D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=6.60D-09 MaxDP=2.62D-07 DE=-4.21D-11 OVMax= 9.53D-07 - - SCF Done: E(UM062X) = -417.386963319 A.U. after 7 cycles - NFock= 7 Conv=0.66D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - = 0.000000000000E+00 - KE= 4.153984520495D+02 PE=-1.526996368091D+03 EE= 4.242996744571D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7588, after 0.7500 - Leave Link 502 at Sun Aug 18 23:25:42 2019, MaxMem= 671088640 cpu: 729.0 elap: 36.9 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.60D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 45. - PRISM was handed 670532629 working-precision words and 4502 shell-pairs - IPart= 0 NShTot= 4502 NBatch= 66 AvBLen= 68.2 - PrSmSu: NxtVal= 46. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 2. - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - PRISM was handed 33414655 working-precision words and 4614 shell-pairs - IPart= 10 NShTot= 222 NBatch= 30 AvBLen= 7.4 - IPart= 0 NShTot= 270 NBatch= 64 AvBLen= 4.2 - IPart= 17 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 14 NShTot= 216 NBatch= 27 AvBLen= 8.0 - IPart= 9 NShTot= 227 NBatch= 33 AvBLen= 6.9 - IPart= 7 NShTot= 233 NBatch= 36 AvBLen= 6.5 - IPart= 3 NShTot= 256 NBatch= 54 AvBLen= 4.7 - IPart= 12 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 16 NShTot= 210 NBatch= 26 AvBLen= 8.1 - IPart= 13 NShTot= 217 NBatch= 28 AvBLen= 7.8 - IPart= 5 NShTot= 246 NBatch= 46 AvBLen= 5.3 - IPart= 4 NShTot= 249 NBatch= 49 AvBLen= 5.1 - IPart= 6 NShTot= 238 NBatch= 40 AvBLen= 6.0 - IPart= 18 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 8 NShTot= 229 NBatch= 34 AvBLen= 6.7 - IPart= 19 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 2 NShTot= 260 NBatch= 57 AvBLen= 4.6 - IPart= 11 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 15 NShTot= 211 NBatch= 27 AvBLen= 7.8 - IPart= 1 NShTot= 263 NBatch= 60 AvBLen= 4.4 - PrSmSu: NxtVal= 41. - Entering OneElI... - Calculate potential energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 25. - PRISM was handed 33439974 working-precision words and 4281 shell-pairs - PRISM was handed 33439974 working-precision words and 4281 shell-pairs - PRISM was handed 33439974 working-precision words and 4281 shell-pairs - PRISM was handed 33439974 working-precision words and 4281 shell-pairs - PRISM was handed 33439974 working-precision words and 4281 shell-pairs - PRISM was handed 33439974 working-precision words and 4281 shell-pairs - PRISM was handed 33439974 working-precision words and 4281 shell-pairs - PRISM was handed 33439974 working-precision words and 4281 shell-pairs - PRISM was handed 33439974 working-precision words and 4281 shell-pairs - PRISM was handed 33439974 working-precision words and 4281 shell-pairs - PRISM was handed 33439974 working-precision words and 4281 shell-pairs - PRISM was handed 33439974 working-precision words and 4281 shell-pairs - PRISM was handed 33439974 working-precision words and 4281 shell-pairs - PRISM was handed 33439974 working-precision words and 4281 shell-pairs - PRISM was handed 33439974 working-precision words and 4281 shell-pairs - PRISM was handed 33439974 working-precision words and 4281 shell-pairs - PRISM was handed 33439974 working-precision words and 4281 shell-pairs - PRISM was handed 33439974 working-precision words and 4281 shell-pairs - PRISM was handed 33439974 working-precision words and 4281 shell-pairs - PRISM was handed 33439974 working-precision words and 4281 shell-pairs - IPart= 12 NShTot= 2436 NBatch= 203 AvBLen= 12.0 - IPart= 19 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 14 NShTot= 2400 NBatch= 200 AvBLen= 12.0 - IPart= 7 NShTot= 2556 NBatch= 213 AvBLen= 12.0 - IPart= 15 NShTot= 2400 NBatch= 200 AvBLen= 12.0 - IPart= 4 NShTot= 2760 NBatch= 230 AvBLen= 12.0 - IPart= 13 NShTot= 2424 NBatch= 202 AvBLen= 12.0 - IPart= 5 NShTot= 2724 NBatch= 227 AvBLen= 12.0 - IPart= 9 NShTot= 2508 NBatch= 209 AvBLen= 12.0 - IPart= 6 NShTot= 2592 NBatch= 216 AvBLen= 12.0 - IPart= 16 NShTot= 2376 NBatch= 198 AvBLen= 12.0 - IPart= 18 NShTot= 2340 NBatch= 195 AvBLen= 12.0 - IPart= 10 NShTot= 2460 NBatch= 205 AvBLen= 12.0 - IPart= 17 NShTot= 2352 NBatch= 196 AvBLen= 12.0 - IPart= 3 NShTot= 2808 NBatch= 234 AvBLen= 12.0 - IPart= 1 NShTot= 2976 NBatch= 248 AvBLen= 12.0 - IPart= 11 NShTot= 2448 NBatch= 204 AvBLen= 12.0 - IPart= 8 NShTot= 2508 NBatch= 209 AvBLen= 12.0 - IPart= 2 NShTot= 2940 NBatch= 245 AvBLen= 12.0 - IPart= 0 NShTot= 3036 NBatch= 253 AvBLen= 12.0 - PrSmSu: NxtVal= 501. - Force l701 out - I= 0 X= 7.380711960342D-01 Y= 6.182382770081D-01 Z= -6.272140893198D-04 - I= 1 X= 1.477227644770D+00 Y= -1.232151426627D+01 Z= -1.835060141122D+01 - I= 2 X= -2.155338149763D+01 Y= 7.093020967766D+00 Z= -2.287425709497D-02 - I= 3 X= 1.450877320178D+00 Y= -1.230146159565D+01 Z= 1.837620595909D+01 - I= 4 X= 6.127951946839D+00 Y= 7.812767144208D+00 Z= 4.859549276769D-03 - I= 5 X= 2.235894493839D+00 Y= 4.391279409975D+00 Z= -7.174795715976D-03 - I= 6 X= 4.872299721271D+00 Y= 4.415735334133D-01 Z= 4.497161589941D-03 - I= 7 X= 7.725270503370D-01 Y= 5.281723238288D-01 Z= 3.359314230455D-02 - I= 8 X= 3.237624805802D-01 Y= 3.017925749656D+00 Z= 3.320072031487D+00 - I= 9 X= 3.619158002238D-01 Y= 2.997474773154D+00 Z= -3.335780118652D+00 - I= 10 X= 6.443769968045D-01 Y= -1.735599998005D+00 Z= 2.842774076528D+00 - I= 11 X= 2.784028757036D+00 Y= 2.029115239169D+00 Z= -1.502380080928D-01 - I= 12 X= 5.025192857545D-01 Y= -1.952753281244D+00 Z= -2.715333329504D+00 - Leave Link 701 at Sun Aug 18 23:25:42 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Aug 18 23:25:42 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670565409 working-precision words and 4508 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 10163286 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - IPart= 18 NShTot= 411419 NShNF= 411419 NShFF= 0 MinMC= 7 - NShCPU= 411419 NBCPU= 10544 AvBCPU= 39.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 403359 NShNF= 403359 NShFF= 0 MinMC= 7 - NShCPU= 403359 NBCPU= 10453 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 378286 NShNF= 378286 NShFF= 0 MinMC= 7 - NShCPU= 378286 NBCPU= 9953 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 402867 NShNF= 402867 NShFF= 0 MinMC= 7 - NShCPU= 402867 NBCPU= 10667 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 392859 NShNF= 392859 NShFF= 0 MinMC= 7 - NShCPU= 392859 NBCPU= 10212 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 387039 NShNF= 387039 NShFF= 0 MinMC= 7 - NShCPU= 387039 NBCPU= 10331 AvBCPU= 37.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 407085 NShNF= 407085 NShFF= 0 MinMC= 7 - NShCPU= 407085 NBCPU= 10085 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 377780 NShNF= 377780 NShFF= 0 MinMC= 7 - NShCPU= 377780 NBCPU= 10326 AvBCPU= 36.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 395691 NShNF= 395691 NShFF= 0 MinMC= 7 - NShCPU= 395691 NBCPU= 10440 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 382797 NShNF= 382797 NShFF= 0 MinMC= 7 - NShCPU= 382797 NBCPU= 10425 AvBCPU= 36.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 396236 NShNF= 396236 NShFF= 0 MinMC= 7 - NShCPU= 396236 NBCPU= 10405 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 396607 NShNF= 396607 NShFF= 0 MinMC= 7 - NShCPU= 396607 NBCPU= 10252 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 409911 NShNF= 409911 NShFF= 0 MinMC= 7 - NShCPU= 409911 NBCPU= 10452 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 412967 NShNF= 412967 NShFF= 0 MinMC= 7 - NShCPU= 412967 NBCPU= 10353 AvBCPU= 39.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 380292 NShNF= 380292 NShFF= 0 MinMC= 7 - NShCPU= 380292 NBCPU= 10454 AvBCPU= 36.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 407376 NShNF= 407376 NShFF= 0 MinMC= 7 - NShCPU= 407376 NBCPU= 10894 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 382935 NShNF= 382935 NShFF= 0 MinMC= 7 - NShCPU= 382935 NBCPU= 10476 AvBCPU= 36.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 381794 NShNF= 381794 NShFF= 0 MinMC= 7 - NShCPU= 381794 NBCPU= 10343 AvBCPU= 36.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 401463 NShNF= 401463 NShFF= 0 MinMC= 7 - NShCPU= 401463 NBCPU= 10361 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 392884 NShNF= 392884 NShFF= 0 MinMC= 7 - NShCPU= 392884 NBCPU= 10511 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 10817537 LenVP= 33431591 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.83 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 45150 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 6 13599 of 16328 points in 15 batches and 75 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 0 11987 of 13470 points in 13 batches and 69 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 12 11988 of 13100 points in 11 batches and 87 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 10 10099 of 11020 points in 11 batches and 66 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 9 11744 of 13282 points in 12 batches and 57 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 2 15067 of 18112 points in 17 batches and 89 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 17 10426 of 11020 points in 11 batches and 58 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 7 12337 of 13710 points in 14 batches and 94 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 13 11775 of 12558 points in 11 batches and 65 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 15 10532 of 11006 points in 10 batches and 46 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 8 12987 of 14174 points in 13 batches and 75 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 5 12068 of 12938 points in 12 batches and 48 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 14 11967 of 12846 points in 11 batches and 71 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 18 11869 of 12320 points in 11 batches and 49 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 3 11614 of 12846 points in 14 batches and 70 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 19 13481 of 14854 points in 11 batches and 59 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 11 12754 of 14412 points in 15 batches and 77 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 16 11268 of 11884 points in 10 batches and 53 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 4 12460 of 13528 points in 13 batches and 83 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 1 14285 of 15804 points in 13 batches and 98 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - Force at end of L703 - I= 0 X= 7.380711960342D-01 Y= 6.182382770081D-01 Z= -6.272140893198D-04 - I= 1 X= -1.428304215745D-05 Y= 5.971455614429D-07 Z= -6.753782706426D-07 - I= 2 X= 3.113947002475D-07 Y= 1.609633422106D-06 Z= -1.162298316117D-06 - I= 3 X= 1.134852236628D-06 Y= 2.085877826019D-06 Z= -1.268535001486D-07 - I= 4 X= 1.025553792466D-05 Y= 1.073645076666D-05 Z= -1.473731498380D-04 - I= 5 X= -6.856555573531D-06 Y= 5.206577417205D-06 Z= -6.782859669069D-07 - I= 6 X= 2.800278923587D-05 Y= 1.401442359783D-05 Z= -1.312228516293D-04 - I= 7 X= -2.127396111928D-05 Y= -3.672928622134D-05 Z= 2.846221651039D-04 - I= 8 X= -2.679472875411D-06 Y= 5.213563816220D-07 Z= 1.435073286871D-07 - I= 9 X= -2.400391965640D-06 Y= 3.337767851441D-06 Z= 1.895955512587D-06 - I= 10 X= 6.150194768906D-06 Y= 6.235922618947D-06 Z= -1.199476921343D-06 - I= 11 X= 2.830431605538D-06 Y= -2.264766333582D-06 Z= -8.905135919057D-06 - I= 12 X= -1.191776870191D-06 Y= -5.351102798201D-06 Z= 4.681802713957D-06 - Leave Link 703 at Sun Aug 18 23:25:54 2019, MaxMem= 671088640 cpu: 245.2 elap: 12.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 469 IFX = 514 IFXYZ = 550 - IFFX = 586 IFFFX = 586 IFLen = 45 - IFFLen= 0 IFFFLn= 0 IEDerv= 586 - LEDerv= 1781 IFroze= 2809 ICStrt= 142870 - Dipole = 7.38071196D-01 6.18238277D-01-6.27214089D-04 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 -0.000014283 0.000000597 -0.000000675 - 2 9 0.000000311 0.000001610 -0.000001162 - 3 9 0.000001135 0.000002086 -0.000000127 - 4 6 0.000010256 0.000010736 -0.000147373 - 5 6 -0.000006857 0.000005207 -0.000000678 - 6 6 0.000028003 0.000014014 -0.000131223 - 7 1 -0.000021274 -0.000036729 0.000284622 - 8 1 -0.000002679 0.000000521 0.000000144 - 9 1 -0.000002400 0.000003338 0.000001896 - 10 1 0.000006150 0.000006236 -0.000001199 - 11 1 0.000002830 -0.000002265 -0.000008905 - 12 1 -0.000001192 -0.000005351 0.000004682 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000284622 RMS 0.000058569 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1780 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 0.000014229 -0.000000728 0.000001346 - 2 9 -0.000000372 -0.000001699 0.000001006 - 3 9 -0.000001142 -0.000002083 -0.000000106 - 4 6 -0.000017764 -0.000022945 0.000145249 - 5 6 0.000006807 -0.000005282 0.000000587 - 6 6 -0.000034669 -0.000024768 0.000128002 - 7 1 0.000035790 0.000060244 -0.000279108 - 8 1 0.000002683 -0.000000522 -0.000000051 - 9 1 0.000002490 -0.000003181 -0.000002044 - 10 1 -0.000006210 -0.000006281 0.000000360 - 11 1 -0.000003278 0.000001529 0.000008908 - 12 1 0.000001435 0.000005717 -0.000004151 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000279108 RMS 0.000058569 - Final forces over variables, Energy=-4.17386963D+02: - 5.70805057D-06-3.94630224D-07-2.10021376D-06-2.40307718D-05 - -5.27990894D-05-1.30803004D-06 1.04291228D-06-5.45792752D-05 - 5.18447512D-06-2.04178861D-06 7.72911207D-06-1.16087526D-04 - 3.42339430D-05 1.38892907D-05 3.93446368D-05 2.69309637D-05 - -9.04973929D-06 2.27214065D-05 8.53955208D-06-4.34613427D-05 - -7.81214747D-07 1.14450114D-05 3.90934366D-06-6.26363866D-06 - 7.89103217D-06-1.48922303D-05-1.09217253D-06 5.26236479D-06 - 6.24259562D-06-1.09473302D-04 2.92063284D-05 2.29774825D-05 - 1.31584739D-05 3.34751494D-05 2.72463034D-05 1.74272948D-05 - 1.26553670D-06-4.96330928D-06-1.47823179D-05-9.45455231D-06 - -7.52146890D-06 1.68356051D-05 1.27055341D-05 1.32595618D-05 - 9.47172656D-06 - Leave Link 716 at Sun Aug 18 23:25:54 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000045300 RMS 0.000012802 - Search for a saddle point. - Step number 11 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 4 5 6 7 8 - 9 10 11 - ITU= 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.04914 0.00039 0.00234 0.00383 0.02939 - Eigenvalues --- 0.03289 0.04315 0.05400 0.06113 0.07586 - Eigenvalues --- 0.08334 0.08625 0.08730 0.10159 0.10849 - Eigenvalues --- 0.11444 0.14075 0.18951 0.23719 0.25300 - Eigenvalues --- 0.27405 0.35698 0.35853 0.36028 0.36227 - Eigenvalues --- 0.36371 0.37464 0.38175 0.41264 0.55515 - Eigenvectors required to have negative eigenvalues: - R8 R5 A13 A15 A14 - 1 -0.72951 0.62874 0.09645 0.09636 0.08588 - A18 A17 A16 D6 D7 - 1 -0.07369 -0.07326 -0.07296 0.06480 -0.05913 - RFO step: Lambda0=1.059491245D-10 Lambda=-3.07602910D-07. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00669357 RMS(Int)= 0.00003298 - Iteration 2 RMS(Cart)= 0.00003372 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.03D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53499 0.00000 0.00000 0.00001 0.00001 2.53500 - R2 2.53951 0.00000 0.00000 0.00000 0.00000 2.53951 - R3 2.53490 0.00000 0.00000 -0.00001 -0.00001 2.53488 - R4 2.80828 -0.00001 0.00000 0.00000 0.00000 2.80829 - R5 2.55390 -0.00002 0.00000 0.00000 0.00000 2.55390 - R6 2.04771 -0.00000 0.00000 -0.00000 -0.00000 2.04771 - R7 2.04763 0.00000 0.00000 0.00000 0.00000 2.04763 - R8 2.50209 -0.00002 0.00000 0.00000 0.00000 2.50209 - R9 2.04868 0.00000 0.00000 0.00002 0.00002 2.04870 - R10 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 - R11 2.04868 0.00000 0.00000 -0.00002 -0.00002 2.04866 - A1 1.79970 -0.00005 0.00000 -0.00005 -0.00005 1.79965 - A2 1.96882 0.00001 0.00000 0.00002 0.00002 1.96884 - A3 1.96915 0.00001 0.00000 -0.00001 -0.00001 1.96913 - A4 1.85329 0.00002 0.00000 0.00012 0.00012 1.85340 - A5 1.85333 0.00001 0.00000 -0.00010 -0.00010 1.85323 - A6 1.99950 -0.00000 0.00000 0.00001 0.00001 1.99951 - A7 1.86224 0.00001 0.00000 -0.00002 -0.00002 1.86222 - A8 1.86934 0.00000 0.00000 -0.00000 -0.00000 1.86933 - A9 1.94698 -0.00002 0.00000 -0.00000 -0.00000 1.94698 - A10 1.86234 -0.00000 0.00000 0.00003 0.00003 1.86237 - A11 1.97012 0.00000 0.00000 0.00000 0.00000 1.97012 - A12 1.94683 0.00000 0.00000 0.00001 0.00001 1.94684 - A13 1.81742 -0.00001 0.00000 -0.00017 -0.00017 1.81725 - A14 1.83061 -0.00000 0.00000 -0.00001 -0.00001 1.83060 - A15 1.81594 -0.00000 0.00000 0.00016 0.00016 1.81610 - A16 1.99303 0.00000 0.00000 -0.00004 -0.00004 1.99299 - A17 1.98669 0.00000 0.00000 -0.00000 -0.00000 1.98669 - A18 1.99279 0.00000 0.00000 0.00005 0.00005 1.99284 - A19 3.03996 -0.00004 0.00000 -0.00005 -0.00005 3.03991 - D1 -1.04983 0.00001 0.00000 0.00237 0.00237 -1.04746 - D2 3.13664 0.00001 0.00000 0.00240 0.00240 3.13904 - D3 1.03990 0.00000 0.00000 0.00236 0.00236 1.04226 - D4 -3.04138 0.00001 0.00000 0.00225 0.00225 -3.03913 - D5 1.14509 0.00001 0.00000 0.00228 0.00228 1.14737 - D6 -0.95165 0.00000 0.00000 0.00224 0.00224 -0.94941 - D7 0.94191 -0.00000 0.00000 0.00222 0.00222 0.94413 - D8 -1.15481 -0.00001 0.00000 0.00225 0.00225 -1.15256 - D9 3.03163 -0.00001 0.00000 0.00221 0.00221 3.03384 - D10 0.12093 -0.00000 0.00000 0.00966 0.00966 0.13059 - D11 2.19469 -0.00000 0.00000 0.00972 0.00972 2.20441 - D12 -1.95322 0.00001 0.00000 0.00974 0.00974 -1.94348 - D13 -1.20999 0.00001 0.00000 0.00416 0.00416 -1.20582 - D14 2.97397 0.00002 0.00000 0.00428 0.00428 2.97826 - D15 0.87569 0.00001 0.00000 0.00416 0.00416 0.87985 - Item Value Threshold Converged? - Maximum Force 0.000045 0.000450 YES - RMS Force 0.000013 0.000300 YES - Maximum Displacement 0.020313 0.001800 NO - RMS Displacement 0.006694 0.001200 NO - Predicted change in Energy=-1.537484D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:25:54 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.454043 -0.636110 -1.220592 - 2 9 0 -1.974839 0.433937 -0.132690 - 3 9 0 -0.568319 -0.806577 0.927726 - 4 6 0 0.249600 1.200087 0.046673 - 5 6 0 -0.686290 0.054349 -0.094158 - 6 6 0 2.587381 -0.093962 0.057692 - 7 1 0 1.462537 0.604422 0.067402 - 8 1 0 0.147739 1.711315 0.996653 - 9 1 0 0.248353 1.852586 -0.818397 - 10 1 0 2.509054 -0.733679 0.929448 - 11 1 0 3.376041 0.647383 0.120080 - 12 1 0 2.555905 -0.630702 -0.883691 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.154380 0.000000 - 3 F 2.158098 2.154451 0.000000 - 4 C 2.339378 2.359509 2.339219 0.000000 - 5 C 1.341464 1.343850 1.341402 1.486081 0.000000 - 6 C 3.343380 4.596605 3.350108 2.672060 3.280545 - 7 H 2.621283 3.447413 2.618292 1.351466 2.223991 - 8 H 3.284619 2.722582 2.618640 1.083602 2.151979 - 9 H 2.617007 2.724948 3.284364 1.083560 2.152147 - 10 H 3.662258 4.753605 3.078237 3.102237 3.446590 - 11 H 4.256089 5.361098 4.280685 3.175768 4.110975 - 12 H 3.028748 4.714351 3.615652 3.088108 3.406536 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.324050 0.000000 - 8 H 3.176874 1.953820 0.000000 - 9 H 3.166643 1.953662 1.823318 0.000000 - 10 H 1.084128 1.904951 3.399753 3.854154 0.000000 - 11 H 1.084190 1.914711 3.510308 3.480759 1.820460 - 12 H 1.084104 1.904092 3.849676 3.390542 1.816666 - 11 12 - 11 H 0.000000 - 12 H 1.820352 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.12D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.433407 -0.754911 -1.076502 - 2 9 0 -1.903995 0.398647 -0.005041 - 3 9 0 -0.440103 -0.749366 1.081579 - 4 6 0 0.322535 1.179556 0.000103 - 5 6 0 -0.613139 0.025021 0.000033 - 6 6 0 2.664770 -0.106461 0.000069 - 7 1 0 1.538128 0.589032 0.008850 - 8 1 0 0.265221 1.766593 0.909112 - 9 1 0 0.274952 1.759169 -0.914165 - 10 1 0 2.633143 -0.672885 0.923918 - 11 1 0 3.451637 0.638446 -0.037619 - 12 1 0 2.589474 -0.718381 -0.891653 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.2247724 2.0957781 2.0822386 - Leave Link 202 at Sun Aug 18 23:25:54 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 18 primitive shells out of 204 were deleted. - There are 300 symmetry adapted cartesian basis functions of A symmetry. - There are 264 symmetry adapted basis functions of A symmetry. - 264 basis functions, 414 primitive gaussians, 300 cartesian basis functions - 26 alpha electrons 25 beta electrons - nuclear repulsion energy 269.9115605735 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Aug 18 23:25:55 2019, MaxMem= 671088640 cpu: 1.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 264 RedAO= T EigKep= 6.91D-04 NBF= 264 - NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 300 300 300 300 300 MxSgAt= 12 MxSgA2= 12. - Leave Link 302 at Sun Aug 18 23:25:55 2019, MaxMem= 671088640 cpu: 6.7 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Aug 18 23:25:55 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "./Gau-35216.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000447 0.000439 -0.000001 Ang= 0.07 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -417.162356768922 - Leave Link 401 at Sun Aug 18 23:25:56 2019, MaxMem= 671088640 cpu: 17.7 elap: 0.9 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 670899936 LenY= 670809495 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -417.386985370276 - DIIS: error= 7.36D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386985370276 IErMin= 1 ErrMin= 7.36D-04 - ErrMax= 7.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 1.43D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.36D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.759 Goal= None Shift= 0.000 - Gap= 0.977 Goal= None Shift= 0.000 - RMSDP=1.73D-05 MaxDP=7.54D-04 OVMax= 2.32D-03 - - Cycle 2 Pass 0 IDiag 1: - RMSU= 1.73D-05 CP: 1.00D+00 - E= -417.387024379453 Delta-E= -0.000039009177 Rises=F Damp=F - DIIS: error= 9.56D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.387024379453 IErMin= 2 ErrMin= 9.56D-05 - ErrMax= 9.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 1.43D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.119D+00 0.112D+01 - Coeff: -0.119D+00 0.112D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=3.95D-06 MaxDP=2.08D-04 DE=-3.90D-05 OVMax= 5.99D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -417.386963308321 Delta-E= 0.000061071133 Rises=F Damp=F - DIIS: error= 3.23D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386963308321 IErMin= 1 ErrMin= 3.23D-05 - ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 1.71D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=3.95D-06 MaxDP=2.08D-04 DE= 6.11D-05 OVMax= 1.18D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 5.26D-06 CP: 1.00D+00 - E= -417.386963574840 Delta-E= -0.000000266519 Rises=F Damp=F - DIIS: error= 5.03D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386963574840 IErMin= 2 ErrMin= 5.03D-06 - ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-08 BMatP= 1.71D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.293D-01 0.103D+01 - Coeff: -0.293D-01 0.103D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=5.65D-07 MaxDP=1.53D-05 DE=-2.67D-07 OVMax= 2.98D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 4.53D-07 CP: 1.00D+00 1.06D+00 - E= -417.386963578955 Delta-E= -0.000000004115 Rises=F Damp=F - DIIS: error= 6.27D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386963578955 IErMin= 2 ErrMin= 5.03D-06 - ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 3.75D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.348D-01 0.523D+00 0.512D+00 - Coeff: -0.348D-01 0.523D+00 0.512D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.68D-07 MaxDP=4.73D-06 DE=-4.12D-09 OVMax= 1.33D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.55D-07 CP: 1.00D+00 1.07D+00 8.63D-01 - E= -417.386963583635 Delta-E= -0.000000004680 Rises=F Damp=F - DIIS: error= 6.80D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.386963583635 IErMin= 4 ErrMin= 6.80D-07 - ErrMax= 6.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-10 BMatP= 3.57D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.554D-03-0.638D-01 0.385D-01 0.102D+01 - Coeff: 0.554D-03-0.638D-01 0.385D-01 0.102D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=5.76D-08 MaxDP=2.00D-06 DE=-4.68D-09 OVMax= 5.80D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 2.91D-08 CP: 1.00D+00 1.07D+00 9.61D-01 1.13D+00 - E= -417.386963583780 Delta-E= -0.000000000145 Rises=F Damp=F - DIIS: error= 2.35D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.386963583780 IErMin= 5 ErrMin= 2.35D-07 - ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 4.74D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.142D-02-0.325D-01-0.162D-01 0.167D+00 0.881D+00 - Coeff: 0.142D-02-0.325D-01-0.162D-01 0.167D+00 0.881D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.25D-08 MaxDP=3.91D-07 DE=-1.45D-10 OVMax= 1.69D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 8.71D-09 CP: 1.00D+00 1.07D+00 9.73D-01 1.16D+00 1.14D+00 - E= -417.386963583790 Delta-E= -0.000000000010 Rises=F Damp=F - DIIS: error= 8.59D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -417.386963583790 IErMin= 6 ErrMin= 8.59D-08 - ErrMax= 8.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 2.29D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.287D-03-0.173D-02-0.631D-02-0.437D-01 0.138D+00 0.914D+00 - Coeff: 0.287D-03-0.173D-02-0.631D-02-0.437D-01 0.138D+00 0.914D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=4.78D-09 MaxDP=1.50D-07 DE=-1.05D-11 OVMax= 6.73D-07 - - SCF Done: E(UM062X) = -417.386963584 A.U. after 8 cycles - NFock= 8 Conv=0.48D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - = 0.000000000000E+00 - KE= 4.153984436451D+02 PE=-1.526996941926D+03 EE= 4.242999741235D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7588, after 0.7500 - Leave Link 502 at Sun Aug 18 23:26:32 2019, MaxMem= 671088640 cpu: 718.2 elap: 35.9 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.78D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 45. - PRISM was handed 670532643 working-precision words and 4502 shell-pairs - IPart= 0 NShTot= 4502 NBatch= 66 AvBLen= 68.2 - PrSmSu: NxtVal= 46. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 2. - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - IPart= 0 NShTot= 270 NBatch= 64 AvBLen= 4.2 - IPart= 17 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 8 NShTot= 230 NBatch= 34 AvBLen= 6.8 - IPart= 12 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 1 NShTot= 262 NBatch= 59 AvBLen= 4.4 - IPart= 7 NShTot= 233 NBatch= 36 AvBLen= 6.5 - IPart= 3 NShTot= 256 NBatch= 54 AvBLen= 4.7 - IPart= 6 NShTot= 238 NBatch= 40 AvBLen= 6.0 - IPart= 13 NShTot= 217 NBatch= 28 AvBLen= 7.8 - IPart= 19 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 15 NShTot= 211 NBatch= 27 AvBLen= 7.8 - IPart= 14 NShTot= 216 NBatch= 27 AvBLen= 8.0 - IPart= 11 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 16 NShTot= 210 NBatch= 26 AvBLen= 8.1 - IPart= 5 NShTot= 246 NBatch= 46 AvBLen= 5.3 - IPart= 18 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 2 NShTot= 260 NBatch= 57 AvBLen= 4.6 - IPart= 4 NShTot= 249 NBatch= 49 AvBLen= 5.1 - IPart= 9 NShTot= 227 NBatch= 33 AvBLen= 6.9 - IPart= 10 NShTot= 222 NBatch= 30 AvBLen= 7.4 - PrSmSu: NxtVal= 41. - Entering OneElI... - Calculate potential energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 25. - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - IPart= 16 NShTot= 2376 NBatch= 198 AvBLen= 12.0 - IPart= 18 NShTot= 2340 NBatch= 195 AvBLen= 12.0 - IPart= 12 NShTot= 2436 NBatch= 203 AvBLen= 12.0 - IPart= 13 NShTot= 2424 NBatch= 202 AvBLen= 12.0 - IPart= 19 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 10 NShTot= 2460 NBatch= 205 AvBLen= 12.0 - IPart= 4 NShTot= 2760 NBatch= 230 AvBLen= 12.0 - IPart= 11 NShTot= 2448 NBatch= 204 AvBLen= 12.0 - IPart= 15 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 7 NShTot= 2556 NBatch= 213 AvBLen= 12.0 - IPart= 5 NShTot= 2724 NBatch= 227 AvBLen= 12.0 - IPart= 1 NShTot= 2976 NBatch= 248 AvBLen= 12.0 - IPart= 3 NShTot= 2808 NBatch= 234 AvBLen= 12.0 - IPart= 6 NShTot= 2592 NBatch= 216 AvBLen= 12.0 - IPart= 9 NShTot= 2496 NBatch= 208 AvBLen= 12.0 - IPart= 14 NShTot= 2400 NBatch= 200 AvBLen= 12.0 - IPart= 0 NShTot= 3060 NBatch= 255 AvBLen= 12.0 - IPart= 8 NShTot= 2520 NBatch= 210 AvBLen= 12.0 - IPart= 17 NShTot= 2352 NBatch= 196 AvBLen= 12.0 - IPart= 2 NShTot= 2928 NBatch= 244 AvBLen= 12.0 - PrSmSu: NxtVal= 501. - Force l701 out - I= 0 X= 7.380676492806D-01 Y= 6.182437950049D-01 Z= -8.160752506565D-04 - I= 1 X= 1.513426612602D+00 Y= -1.235856703291D+01 Z= -1.831982358570D+01 - I= 2 X= -2.155335887405D+01 Y= 7.092726949149D+00 Z= -8.293759326741D-02 - I= 3 X= 1.414779897828D+00 Y= -1.226458169437D+01 Z= 1.840683522321D+01 - I= 4 X= 6.127495094495D+00 Y= 7.813498682655D+00 Z= 4.356828819305D-03 - I= 5 X= 2.236206963391D+00 Y= 4.391217892552D+00 Z= -8.201701158182D-03 - I= 6 X= 4.872426909237D+00 Y= 4.413011308574D-01 Z= 6.710491180829D-03 - I= 7 X= 7.723737351411D-01 Y= 5.278328477790D-01 Z= 3.396524085306D-02 - I= 8 X= 3.222475886632D-01 Y= 3.019728495231D+00 Z= 3.318906096840D+00 - I= 9 X= 3.635081394138D-01 Y= 2.995620788022D+00 Z= -3.337023771932D+00 - I= 10 X= 6.278100340925D-01 Y= -1.770118339385D+00 Z= 2.824079743626D+00 - I= 11 X= 2.784959848464D+00 Y= 2.030508810110D+00 Z= -1.095146519725D-01 - I= 12 X= 5.181240507257D-01 Y= -1.919168529687D+00 Z= -2.737352320495D+00 - Leave Link 701 at Sun Aug 18 23:26:32 2019, MaxMem= 671088640 cpu: 5.3 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Aug 18 23:26:32 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670565437 working-precision words and 4508 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 10163286 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431607 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431607 working-precision words and 4508 shell-pairs - PrismC was handed 33431607 working-precision words and 4508 shell-pairs - PrismC was handed 33431607 working-precision words and 4508 shell-pairs - PrismC was handed 33431607 working-precision words and 4508 shell-pairs - PrismC was handed 33431607 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431607 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431607 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431607 working-precision words and 4508 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431607 working-precision words and 4508 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431607 working-precision words and 4508 shell-pairs - PrismC was handed 33431607 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431607 working-precision words and 4508 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431607 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431607 working-precision words and 4508 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431607 working-precision words and 4508 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431607 working-precision words and 4508 shell-pairs - PrismC was handed 33431607 working-precision words and 4508 shell-pairs - PrismC was handed 33431607 working-precision words and 4508 shell-pairs - PrismC was handed 33431607 working-precision words and 4508 shell-pairs - IPart= 3 NShTot= 408188 NShNF= 408188 NShFF= 0 MinMC= 7 - NShCPU= 408188 NBCPU= 10284 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 406283 NShNF= 406283 NShFF= 0 MinMC= 7 - NShCPU= 406283 NBCPU= 9968 AvBCPU= 40.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 395244 NShNF= 395244 NShFF= 0 MinMC= 7 - NShCPU= 395244 NBCPU= 10269 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 381488 NShNF= 381488 NShFF= 0 MinMC= 7 - NShCPU= 381488 NBCPU= 10393 AvBCPU= 36.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 392152 NShNF= 392152 NShFF= 0 MinMC= 7 - NShCPU= 392152 NBCPU= 10575 AvBCPU= 37.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 387489 NShNF= 387489 NShFF= 0 MinMC= 7 - NShCPU= 387489 NBCPU= 10284 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 396806 NShNF= 396806 NShFF= 0 MinMC= 7 - NShCPU= 396806 NBCPU= 10354 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 404507 NShNF= 404507 NShFF= 0 MinMC= 7 - NShCPU= 404507 NBCPU= 10823 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 394696 NShNF= 394696 NShFF= 0 MinMC= 7 - NShCPU= 394696 NBCPU= 10252 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 402889 NShNF= 402889 NShFF= 0 MinMC= 7 - NShCPU= 402889 NBCPU= 10025 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 362339 NShNF= 362339 NShFF= 0 MinMC= 7 - NShCPU= 362339 NBCPU= 10302 AvBCPU= 35.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 406806 NShNF= 406806 NShFF= 0 MinMC= 7 - NShCPU= 406806 NBCPU= 10578 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 402357 NShNF= 402357 NShFF= 0 MinMC= 7 - NShCPU= 402357 NBCPU= 10454 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 403697 NShNF= 403697 NShFF= 0 MinMC= 7 - NShCPU= 403697 NBCPU= 10602 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 396551 NShNF= 396551 NShFF= 0 MinMC= 7 - NShCPU= 396551 NBCPU= 10201 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 386501 NShNF= 386501 NShFF= 0 MinMC= 7 - NShCPU= 386501 NBCPU= 10710 AvBCPU= 36.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 397361 NShNF= 397361 NShFF= 0 MinMC= 7 - NShCPU= 397361 NBCPU= 10307 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 402016 NShNF= 402016 NShFF= 0 MinMC= 7 - NShCPU= 402016 NBCPU= 10563 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 384240 NShNF= 384240 NShFF= 0 MinMC= 7 - NShCPU= 384240 NBCPU= 10486 AvBCPU= 36.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 390283 NShNF= 390283 NShFF= 0 MinMC= 7 - NShCPU= 390283 NBCPU= 10519 AvBCPU= 37.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 10818561 LenVP= 33431608 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.83 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 45150 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 7 11353 of 13744 points in 15 batches and 68 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 17 11953 of 13162 points in 12 batches and 74 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 15 10358 of 11034 points in 11 batches and 64 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 19 10063 of 10648 points in 10 batches and 55 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 11 11929 of 12482 points in 10 batches and 60 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 4 12206 of 13268 points in 12 batches and 75 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 10 13786 of 15108 points in 12 batches and 72 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 8 14821 of 17502 points in 16 batches and 75 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 3 10525 of 11266 points in 12 batches and 69 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 9 11403 of 12214 points in 12 batches and 77 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 1 11604 of 12600 points in 12 batches and 76 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 2 12998 of 14504 points in 14 batches and 63 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 6 11332 of 13168 points in 13 batches and 63 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 14 13102 of 14482 points in 11 batches and 52 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 18 13599 of 15136 points in 13 batches and 86 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 12 13104 of 14594 points in 15 batches and 87 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 16 11906 of 12994 points in 12 batches and 86 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 13 11897 of 12818 points in 13 batches and 59 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 0 14364 of 15852 points in 13 batches and 88 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 5 12014 of 12636 points in 10 batches and 54 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - Force at end of L703 - I= 0 X= 7.380676492806D-01 Y= 6.182437950049D-01 Z= -8.160752506565D-04 - I= 1 X= -1.123094821476D-05 Y= -2.915102465195D-06 Z= 3.282615161027D-06 - I= 2 X= 3.772443548655D-07 Y= 1.843833199011D-06 Z= -5.360097628693D-06 - I= 3 X= -6.857884395917D-07 Y= 3.782261750018D-06 Z= 2.648088159418D-06 - I= 4 X= 1.045549637535D-05 Y= 1.621014777786D-05 Z= -1.557556640480D-04 - I= 5 X= -5.798873678575D-06 Y= 4.144897944869D-06 Z= -9.150840909605D-07 - I= 6 X= 2.745364619994D-05 Y= 9.817018280733D-06 Z= -1.483674069296D-04 - I= 7 X= -2.333569334634D-05 Y= -3.969652586311D-05 Z= 2.964551821654D-04 - I= 8 X= 1.359162546011D-06 Y= -2.332455755205D-06 Z= 2.311554188061D-06 - I= 9 X= -6.172911013902D-06 Y= 6.020912302507D-06 Z= 3.933630318365D-06 - I= 10 X= 5.216170896105D-06 Y= 6.458357014072D-06 Z= 2.672597138709D-06 - I= 11 X= 1.369992062905D-06 Y= 1.030992784479D-07 Z= -7.227800021714D-06 - I= 12 X= 9.925023493063D-07 Y= -3.436443543281D-06 Z= 6.322385516899D-06 - Leave Link 703 at Sun Aug 18 23:26:45 2019, MaxMem= 671088640 cpu: 246.2 elap: 12.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 469 IFX = 514 IFXYZ = 550 - IFFX = 586 IFFFX = 586 IFLen = 45 - IFFLen= 0 IFFFLn= 0 IEDerv= 586 - LEDerv= 1781 IFroze= 2809 ICStrt= 142870 - Dipole = 7.38067649D-01 6.18243795D-01-8.16075251D-04 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 -0.000011231 -0.000002915 0.000003283 - 2 9 0.000000377 0.000001844 -0.000005360 - 3 9 -0.000000686 0.000003782 0.000002648 - 4 6 0.000010455 0.000016210 -0.000155756 - 5 6 -0.000005799 0.000004145 -0.000000915 - 6 6 0.000027454 0.000009817 -0.000148367 - 7 1 -0.000023336 -0.000039697 0.000296455 - 8 1 0.000001359 -0.000002332 0.000002312 - 9 1 -0.000006173 0.000006021 0.000003934 - 10 1 0.000005216 0.000006458 0.000002673 - 11 1 0.000001370 0.000000103 -0.000007228 - 12 1 0.000000993 -0.000003436 0.000006322 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000296455 RMS 0.000061922 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1780 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 0.000011384 0.000003114 -0.000002472 - 2 9 -0.000000646 -0.000002273 0.000005166 - 3 9 0.000000812 -0.000003557 -0.000002911 - 4 6 -0.000018227 -0.000028805 0.000153199 - 5 6 0.000005741 -0.000004236 0.000000860 - 6 6 -0.000034828 -0.000021742 0.000145524 - 7 1 0.000038135 0.000063622 -0.000290696 - 8 1 -0.000001239 0.000002520 -0.000002178 - 9 1 0.000006354 -0.000005712 -0.000004102 - 10 1 -0.000005084 -0.000006191 -0.000003447 - 11 1 -0.000001729 -0.000000685 0.000007118 - 12 1 -0.000000672 0.000003946 -0.000006062 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000290696 RMS 0.000061922 - Final forces over variables, Energy=-4.17386964D+02: - 1.04417776D-06 2.27956614D-07 7.83361663D-07-7.28801959D-06 - -2.31661231D-05-6.91539942D-07 1.40549970D-07-2.32517214D-05 - 4.97601853D-06-1.80400948D-06 1.20393534D-06-4.53004817D-05 - 1.12220538D-05 7.54314500D-06 1.70997217D-05 8.81961994D-06 - -3.57618484D-06 9.94204293D-06 2.20527787D-06-1.71482256D-05 - -2.39941581D-06 4.30121907D-06 3.84596942D-06-5.45478210D-06 - -2.30266204D-06-1.83259393D-06 2.19702074D-06 1.48162654D-06 - 3.87731255D-06-4.46450233D-05 9.57581380D-06 6.00718529D-06 - 3.33272340D-06 1.01506184D-05 6.58198986D-06 3.90752797D-06 - -2.35267363D-06-5.92130214D-06-8.59576403D-06-2.92177834D-07 - -1.20455806D-06 8.29057417D-06 1.44749886D-05 1.55081636D-05 - 1.29959636D-05 - Leave Link 716 at Sun Aug 18 23:26:45 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000043102 RMS 0.000011966 - Search for a saddle point. - Step number 12 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 4 5 6 7 8 - 9 10 11 12 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.04915 0.00031 0.00243 0.00339 0.02938 - Eigenvalues --- 0.03289 0.04303 0.05400 0.06113 0.07586 - Eigenvalues --- 0.08334 0.08625 0.08730 0.10158 0.10847 - Eigenvalues --- 0.11444 0.14068 0.18922 0.23719 0.25298 - Eigenvalues --- 0.27405 0.35698 0.35853 0.36028 0.36227 - Eigenvalues --- 0.36371 0.37464 0.38175 0.41261 0.55515 - Eigenvectors required to have negative eigenvalues: - R8 R5 A13 A15 A14 - 1 -0.72950 0.62875 0.09644 0.09636 0.08588 - A18 A17 A16 D6 D7 - 1 -0.07369 -0.07326 -0.07294 0.06477 -0.05919 - RFO step: Lambda0=1.657849483D-10 Lambda=-2.91688067D-07. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00922581 RMS(Int)= 0.00006503 - Iteration 2 RMS(Cart)= 0.00006610 RMS(Int)= 0.00000001 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 - ITry= 1 IFail=0 DXMaxC= 2.93D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53500 0.00000 0.00000 0.00001 0.00001 2.53501 - R2 2.53951 0.00000 0.00000 -0.00000 -0.00000 2.53951 - R3 2.53488 -0.00000 0.00000 -0.00001 -0.00001 2.53487 - R4 2.80829 -0.00001 0.00000 0.00000 0.00000 2.80829 - R5 2.55390 -0.00002 0.00000 -0.00002 -0.00002 2.55388 - R6 2.04771 -0.00000 0.00000 -0.00001 -0.00001 2.04770 - R7 2.04763 0.00000 0.00000 0.00001 0.00001 2.04764 - R8 2.50209 -0.00002 0.00000 0.00002 0.00002 2.50211 - R9 2.04870 0.00000 0.00000 0.00001 0.00001 2.04871 - R10 2.04882 -0.00000 0.00000 -0.00001 -0.00001 2.04882 - R11 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 - A1 1.79965 -0.00004 0.00000 0.00004 0.00004 1.79969 - A2 1.96884 0.00001 0.00000 0.00008 0.00008 1.96893 - A3 1.96913 0.00001 0.00000 -0.00010 -0.00010 1.96903 - A4 1.85340 0.00002 0.00000 0.00026 0.00026 1.85366 - A5 1.85323 0.00001 0.00000 -0.00027 -0.00027 1.85295 - A6 1.99951 -0.00000 0.00000 -0.00000 0.00000 1.99951 - A7 1.86222 0.00001 0.00000 0.00001 0.00001 1.86223 - A8 1.86933 0.00000 0.00000 0.00001 0.00001 1.86934 - A9 1.94698 -0.00002 0.00000 -0.00007 -0.00007 1.94691 - A10 1.86237 -0.00000 0.00000 -0.00002 -0.00002 1.86235 - A11 1.97012 0.00001 0.00000 0.00000 0.00000 1.97013 - A12 1.94684 0.00000 0.00000 0.00007 0.00007 1.94691 - A13 1.81725 -0.00000 0.00000 -0.00014 -0.00014 1.81711 - A14 1.83060 0.00000 0.00000 0.00012 0.00012 1.83072 - A15 1.81610 -0.00001 0.00000 0.00005 0.00005 1.81615 - A16 1.99299 0.00000 0.00000 -0.00000 -0.00000 1.99299 - A17 1.98669 -0.00000 0.00000 -0.00007 -0.00007 1.98662 - A18 1.99284 0.00000 0.00000 0.00004 0.00004 1.99288 - A19 3.03991 -0.00004 0.00000 -0.00023 -0.00023 3.03967 - D1 -1.04746 0.00001 0.00000 0.00160 0.00160 -1.04587 - D2 3.13904 0.00000 0.00000 0.00163 0.00163 3.14067 - D3 1.04226 0.00000 0.00000 0.00160 0.00160 1.04386 - D4 -3.03913 0.00001 0.00000 0.00123 0.00123 -3.03790 - D5 1.14737 0.00000 0.00000 0.00127 0.00127 1.14864 - D6 -0.94941 -0.00000 0.00000 0.00124 0.00124 -0.94817 - D7 0.94413 -0.00001 0.00000 0.00125 0.00125 0.94538 - D8 -1.15256 -0.00001 0.00000 0.00129 0.00129 -1.15127 - D9 3.03384 -0.00001 0.00000 0.00126 0.00126 3.03510 - D10 0.13059 -0.00000 0.00000 0.01244 0.01244 0.14303 - D11 2.20441 -0.00000 0.00000 0.01266 0.01266 2.21707 - D12 -1.94348 0.00001 0.00000 0.01265 0.01265 -1.93083 - D13 -1.20582 0.00002 0.00000 0.00726 0.00726 -1.19856 - D14 2.97826 0.00001 0.00000 0.00728 0.00728 2.98553 - D15 0.87985 0.00001 0.00000 0.00715 0.00715 0.88700 - Item Value Threshold Converged? - Maximum Force 0.000043 0.000450 YES - RMS Force 0.000012 0.000300 YES - Maximum Displacement 0.029347 0.001800 NO - RMS Displacement 0.009226 0.001200 NO - Predicted change in Energy=-1.457611D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:26:45 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.453920 -0.641663 -1.214329 - 2 9 0 -1.974868 0.433794 -0.131966 - 3 9 0 -0.569052 -0.802104 0.934721 - 4 6 0 0.249699 1.200248 0.044537 - 5 6 0 -0.686424 0.054084 -0.091200 - 6 6 0 2.587451 -0.093805 0.056504 - 7 1 0 1.462614 0.604605 0.066360 - 8 1 0 0.148572 1.715270 0.992541 - 9 1 0 0.247891 1.849294 -0.823130 - 10 1 0 2.501655 -0.745298 0.918790 - 11 1 0 3.375708 0.646367 0.135610 - 12 1 0 2.563792 -0.617742 -0.892290 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.154391 0.000000 - 3 F 2.158103 2.154434 0.000000 - 4 C 2.339329 2.359513 2.339272 0.000000 - 5 C 1.341469 1.343849 1.341398 1.486083 0.000000 - 6 C 3.341423 4.596590 3.352084 2.672041 3.280541 - 7 H 2.620391 3.447433 2.619265 1.351454 2.224019 - 8 H 3.284570 2.723177 2.618301 1.083599 2.152035 - 9 H 2.617335 2.724336 3.284410 1.083564 2.152080 - 10 H 3.646418 4.746958 3.071274 3.101738 3.438450 - 11 H 4.259977 5.361478 4.277590 3.176006 4.111345 - 12 H 3.034942 4.720515 3.631346 3.088327 3.414235 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.324059 0.000000 - 8 H 3.177585 1.953994 0.000000 - 9 H 3.165901 1.953457 1.823318 0.000000 - 10 H 1.084132 1.904858 3.405412 3.853005 0.000000 - 11 H 1.084187 1.914803 3.505894 3.485607 1.820459 - 12 H 1.084104 1.904137 3.850821 3.384442 1.816630 - 11 12 - 11 H 0.000000 - 12 H 1.820373 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.19D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.431453 -0.756276 -1.075169 - 2 9 0 -1.903979 0.398645 -0.007823 - 3 9 0 -0.442079 -0.747990 1.082892 - 4 6 0 0.322548 1.179551 0.000245 - 5 6 0 -0.613136 0.025022 0.000054 - 6 6 0 2.664769 -0.106453 0.000121 - 7 1 0 1.538145 0.589074 0.009804 - 8 1 0 0.264577 1.767134 0.908854 - 9 1 0 0.275607 1.758613 -0.914410 - 10 1 0 2.623962 -0.688494 0.913852 - 11 1 0 3.452115 0.638696 -0.017170 - 12 1 0 2.598109 -0.703153 -0.902535 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.2247777 2.0957795 2.0822428 - Leave Link 202 at Sun Aug 18 23:26:45 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 18 primitive shells out of 204 were deleted. - There are 300 symmetry adapted cartesian basis functions of A symmetry. - There are 264 symmetry adapted basis functions of A symmetry. - 264 basis functions, 414 primitive gaussians, 300 cartesian basis functions - 26 alpha electrons 25 beta electrons - nuclear repulsion energy 269.9115989642 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Aug 18 23:26:45 2019, MaxMem= 671088640 cpu: 1.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 264 RedAO= T EigKep= 6.91D-04 NBF= 264 - NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 300 300 300 300 300 MxSgAt= 12 MxSgA2= 12. - Leave Link 302 at Sun Aug 18 23:26:45 2019, MaxMem= 671088640 cpu: 6.7 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Aug 18 23:26:45 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "./Gau-35216.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000008 0.000415 0.000005 Ang= -0.05 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -417.162356329386 - Leave Link 401 at Sun Aug 18 23:26:46 2019, MaxMem= 671088640 cpu: 18.4 elap: 1.0 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 670899936 LenY= 670809495 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -417.386951971332 - DIIS: error= 1.03D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386951971332 IErMin= 1 ErrMin= 1.03D-03 - ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-04 BMatP= 2.60D-04 - IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.759 Goal= None Shift= 0.000 - Gap= 0.977 Goal= None Shift= 0.000 - GapD= 0.759 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.24D-05 MaxDP=1.03D-03 OVMax= 3.20D-03 - - Cycle 2 Pass 0 IDiag 1: - RMSU= 2.24D-05 CP: 1.00D+00 - E= -417.387022195274 Delta-E= -0.000070223942 Rises=F Damp=F - DIIS: error= 1.30D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.387022195274 IErMin= 2 ErrMin= 1.30D-04 - ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-06 BMatP= 2.60D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 - Coeff-Com: -0.118D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.117D+00 0.112D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=5.23D-06 MaxDP=2.88D-04 DE=-7.02D-05 OVMax= 8.21D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -417.386963483950 Delta-E= 0.000058711324 Rises=F Damp=F - DIIS: error= 3.20D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386963483950 IErMin= 1 ErrMin= 3.20D-05 - ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 1.73D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=5.23D-06 MaxDP=2.88D-04 DE= 5.87D-05 OVMax= 1.39D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 5.26D-06 CP: 1.00D+00 - E= -417.386963769431 Delta-E= -0.000000285481 Rises=F Damp=F - DIIS: error= 8.46D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386963769431 IErMin= 2 ErrMin= 8.46D-06 - ErrMax= 8.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-08 BMatP= 1.73D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.982D-02 0.990D+00 - Coeff: 0.982D-02 0.990D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=6.44D-07 MaxDP=1.71D-05 DE=-2.85D-07 OVMax= 3.73D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 5.59D-07 CP: 1.00D+00 1.06D+00 - E= -417.386963773657 Delta-E= -0.000000004226 Rises=F Damp=F - DIIS: error= 9.86D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386963773657 IErMin= 2 ErrMin= 8.46D-06 - ErrMax= 9.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-08 BMatP= 7.60D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.385D-01 0.528D+00 0.510D+00 - Coeff: -0.385D-01 0.528D+00 0.510D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=2.44D-07 MaxDP=6.94D-06 DE=-4.23D-09 OVMax= 1.95D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.99D-07 CP: 1.00D+00 1.07D+00 7.64D-01 - E= -417.386963784399 Delta-E= -0.000000010742 Rises=F Damp=F - DIIS: error= 6.64D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.386963784399 IErMin= 4 ErrMin= 6.64D-07 - ErrMax= 6.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-10 BMatP= 7.60D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.854D-03-0.692D-01-0.155D-01 0.108D+01 - Coeff: 0.854D-03-0.692D-01-0.155D-01 0.108D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=6.37D-08 MaxDP=2.26D-06 DE=-1.07D-08 OVMax= 6.93D-06 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 3.04D-08 CP: 1.00D+00 1.07D+00 8.37D-01 1.18D+00 - E= -417.386963784565 Delta-E= -0.000000000166 Rises=F Damp=F - DIIS: error= 2.13D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.386963784565 IErMin= 5 ErrMin= 2.13D-07 - ErrMax= 2.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 3.67D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.149D-02-0.320D-01-0.227D-01 0.183D+00 0.870D+00 - Coeff: 0.149D-02-0.320D-01-0.227D-01 0.183D+00 0.870D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.27D-08 MaxDP=3.98D-07 DE=-1.66D-10 OVMax= 1.66D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 8.96D-09 CP: 1.00D+00 1.07D+00 8.45D-01 1.21D+00 1.13D+00 - E= -417.386963784568 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 8.34D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -417.386963784568 IErMin= 6 ErrMin= 8.34D-08 - ErrMax= 8.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 2.38D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.255D-03-0.952D-03-0.313D-02-0.445D-01 0.124D+00 0.924D+00 - Coeff: 0.255D-03-0.952D-03-0.313D-02-0.445D-01 0.124D+00 0.924D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=5.00D-09 MaxDP=1.84D-07 DE=-3.30D-12 OVMax= 7.00D-07 - - SCF Done: E(UM062X) = -417.386963785 A.U. after 8 cycles - NFock= 8 Conv=0.50D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - = 0.000000000000E+00 - KE= 4.153984388041D+02 PE=-1.526997014235D+03 EE= 4.243000126822D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7588, after 0.7500 - Leave Link 502 at Sun Aug 18 23:27:23 2019, MaxMem= 671088640 cpu: 720.8 elap: 36.1 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 5.00D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 45. - PRISM was handed 670532629 working-precision words and 4502 shell-pairs - IPart= 0 NShTot= 4502 NBatch= 66 AvBLen= 68.2 - PrSmSu: NxtVal= 46. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 2. - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - IPart= 10 NShTot= 222 NBatch= 30 AvBLen= 7.4 - IPart= 16 NShTot= 210 NBatch= 26 AvBLen= 8.1 - IPart= 7 NShTot= 233 NBatch= 36 AvBLen= 6.5 - IPart= 5 NShTot= 246 NBatch= 46 AvBLen= 5.3 - IPart= 17 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 3 NShTot= 256 NBatch= 54 AvBLen= 4.7 - IPart= 6 NShTot= 238 NBatch= 40 AvBLen= 6.0 - IPart= 18 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 19 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 0 NShTot= 271 NBatch= 64 AvBLen= 4.2 - IPart= 2 NShTot= 260 NBatch= 57 AvBLen= 4.6 - IPart= 12 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 14 NShTot= 215 NBatch= 27 AvBLen= 8.0 - IPart= 9 NShTot= 227 NBatch= 33 AvBLen= 6.9 - IPart= 11 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 8 NShTot= 230 NBatch= 34 AvBLen= 6.8 - IPart= 15 NShTot= 211 NBatch= 27 AvBLen= 7.8 - IPart= 13 NShTot= 217 NBatch= 28 AvBLen= 7.8 - IPart= 1 NShTot= 262 NBatch= 59 AvBLen= 4.4 - IPart= 4 NShTot= 249 NBatch= 49 AvBLen= 5.1 - PrSmSu: NxtVal= 41. - Entering OneElI... - Calculate potential energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 25. - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - IPart= 12 NShTot= 2436 NBatch= 203 AvBLen= 12.0 - IPart= 14 NShTot= 2400 NBatch= 200 AvBLen= 12.0 - IPart= 15 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 11 NShTot= 2448 NBatch= 204 AvBLen= 12.0 - IPart= 16 NShTot= 2376 NBatch= 198 AvBLen= 12.0 - IPart= 9 NShTot= 2496 NBatch= 208 AvBLen= 12.0 - IPart= 10 NShTot= 2460 NBatch= 205 AvBLen= 12.0 - IPart= 2 NShTot= 2928 NBatch= 244 AvBLen= 12.0 - IPart= 8 NShTot= 2520 NBatch= 210 AvBLen= 12.0 - IPart= 18 NShTot= 2340 NBatch= 195 AvBLen= 12.0 - IPart= 1 NShTot= 2976 NBatch= 248 AvBLen= 12.0 - IPart= 0 NShTot= 3060 NBatch= 255 AvBLen= 12.0 - IPart= 13 NShTot= 2424 NBatch= 202 AvBLen= 12.0 - IPart= 19 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 7 NShTot= 2556 NBatch= 213 AvBLen= 12.0 - IPart= 5 NShTot= 2724 NBatch= 227 AvBLen= 12.0 - IPart= 17 NShTot= 2352 NBatch= 196 AvBLen= 12.0 - IPart= 3 NShTot= 2808 NBatch= 234 AvBLen= 12.0 - IPart= 6 NShTot= 2592 NBatch= 216 AvBLen= 12.0 - IPart= 4 NShTot= 2760 NBatch= 230 AvBLen= 12.0 - PrSmSu: NxtVal= 501. - Force l701 out - I= 0 X= 7.380735677735D-01 Y= 6.182238517178D-01 Z= -8.380549718270D-04 - I= 1 X= 1.542923012591D+00 Y= -1.238260377412D+01 Z= -1.829914558092D+01 - I= 2 X= -2.155318824881D+01 Y= 7.092688056727D+00 Z= -1.289095764543D-01 - I= 3 X= 1.384853859017D+00 Y= -1.224059272739D+01 Z= 1.842724864562D+01 - I= 4 X= 6.127119014318D+00 Y= 7.813726787064D+00 Z= 7.794457041793D-03 - I= 5 X= 2.236652134634D+00 Y= 4.391145464280D+00 Z= -7.406225049358D-03 - I= 6 X= 4.872702134082D+00 Y= 4.417438828123D-01 Z= 1.004999027464D-02 - I= 7 X= 7.724646771183D-01 Y= 5.276542177239D-01 Z= 3.444892616235D-02 - I= 8 X= 3.194264438904D-01 Y= 3.022033330455D+00 Z= 3.317827138880D+00 - I= 9 X= 3.663363254812D-01 Y= 2.993273737692D+00 Z= -3.338119609122D+00 - I= 10 X= 6.043938018804D-01 Y= -1.820228663682D+00 Z= 2.795602879777D+00 - I= 11 X= 2.786396613883D+00 Y= 2.031161030042D+00 Z= -5.106340102932D-02 - I= 12 X= 5.399202319098D-01 Y= -1.870001341598D+00 Z= -2.768327645180D+00 - Leave Link 701 at Sun Aug 18 23:27:23 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Aug 18 23:27:23 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670565520 working-precision words and 4507 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 10158778 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - IPart= 2 NShTot= 391800 NShNF= 391800 NShFF= 0 MinMC= 7 - NShCPU= 391800 NBCPU= 10446 AvBCPU= 37.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 400411 NShNF= 400411 NShFF= 0 MinMC= 7 - NShCPU= 400411 NBCPU= 10429 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 391810 NShNF= 391810 NShFF= 0 MinMC= 7 - NShCPU= 391810 NBCPU= 10517 AvBCPU= 37.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 389780 NShNF= 389780 NShFF= 0 MinMC= 7 - NShCPU= 389780 NBCPU= 10231 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 393325 NShNF= 393325 NShFF= 0 MinMC= 7 - NShCPU= 393325 NBCPU= 10771 AvBCPU= 36.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 380374 NShNF= 380374 NShFF= 0 MinMC= 7 - NShCPU= 380374 NBCPU= 10129 AvBCPU= 37.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 382224 NShNF= 382224 NShFF= 0 MinMC= 7 - NShCPU= 382224 NBCPU= 9935 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 414346 NShNF= 414346 NShFF= 0 MinMC= 7 - NShCPU= 414346 NBCPU= 10642 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 397608 NShNF= 397608 NShFF= 0 MinMC= 7 - NShCPU= 397608 NBCPU= 10500 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 398022 NShNF= 398022 NShFF= 0 MinMC= 7 - NShCPU= 398022 NBCPU= 10511 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 406931 NShNF= 406931 NShFF= 0 MinMC= 7 - NShCPU= 406931 NBCPU= 10299 AvBCPU= 39.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 384738 NShNF= 384738 NShFF= 0 MinMC= 7 - NShCPU= 384738 NBCPU= 10097 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 389595 NShNF= 389595 NShFF= 0 MinMC= 7 - NShCPU= 389595 NBCPU= 10562 AvBCPU= 36.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 409569 NShNF= 409569 NShFF= 0 MinMC= 7 - NShCPU= 409569 NBCPU= 10417 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 400769 NShNF= 400769 NShFF= 0 MinMC= 7 - NShCPU= 400769 NBCPU= 10465 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 400732 NShNF= 400732 NShFF= 0 MinMC= 7 - NShCPU= 400732 NBCPU= 9999 AvBCPU= 40.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 386894 NShNF= 386894 NShFF= 0 MinMC= 7 - NShCPU= 386894 NBCPU= 10385 AvBCPU= 37.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 395616 NShNF= 395616 NShFF= 0 MinMC= 7 - NShCPU= 395616 NBCPU= 10460 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 387106 NShNF= 387106 NShFF= 0 MinMC= 7 - NShCPU= 387106 NBCPU= 10561 AvBCPU= 36.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 400173 NShNF= 400173 NShFF= 0 MinMC= 7 - NShCPU= 400173 NBCPU= 10600 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 10813441 LenVP= 33431650 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.83 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 45150 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 19 10192 of 11034 points in 11 batches and 69 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 18 10199 of 11266 points in 12 batches and 48 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 3 14021 of 15860 points in 14 batches and 103 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 12 10394 of 11006 points in 10 batches and 59 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 0 12331 of 13140 points in 11 batches and 55 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 9 11323 of 13168 points in 13 batches and 59 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 13 13095 of 15128 points in 13 batches and 80 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 2 11500 of 12860 points in 14 batches and 75 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 16 11995 of 12860 points in 12 batches and 80 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 4 12094 of 13218 points in 14 batches and 84 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 8 11436 of 12348 points in 12 batches and 73 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 17 14573 of 16484 points in 13 batches and 71 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 6 10788 of 11308 points in 10 batches and 54 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 1 15217 of 18610 points in 19 batches and 101 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 14 11923 of 12650 points in 10 batches and 67 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 11 13239 of 14708 points in 14 batches and 80 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 7 11958 of 12636 points in 10 batches and 42 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 5 11886 of 12622 points in 12 batches and 79 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 10 13167 of 14462 points in 13 batches and 85 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 15 12993 of 13844 points in 11 batches and 48 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - Force at end of L703 - I= 0 X= 7.380735677735D-01 Y= 6.182238517178D-01 Z= -8.380549718270D-04 - I= 1 X= -8.127300818117D-06 Y= -2.222448227229D-06 Z= 1.868833535923D-06 - I= 2 X= 3.317183612239D-07 Y= 5.932059323754D-07 Z= -4.160654763663D-06 - I= 3 X= -3.932539727636D-06 Y= 3.569983276108D-06 Z= 3.372642250810D-06 - I= 4 X= 1.190541342044D-05 Y= 1.528123615202D-05 Z= -1.573373164836D-04 - I= 5 X= -7.351989854243D-06 Y= 5.017640150484D-06 Z= 2.571046356252D-06 - I= 6 X= 2.909216271973D-05 Y= 1.771832425240D-05 Z= -1.453788148450D-04 - I= 7 X= -2.297152550990D-05 Y= -4.155452848931D-05 Z= 3.026925628893D-04 - I= 8 X= 1.668229117180D-06 Y= -6.384362003509D-07 Z= 5.203540092147D-07 - I= 9 X= -6.414266936761D-06 Y= 2.971320381295D-06 Z= 1.876080164998D-06 - I= 10 X= 4.333021007774D-06 Y= 3.348008487780D-06 Z= -2.019550333188D-06 - I= 11 X= 1.331010824224D-06 Y= -1.612713322441D-06 Z= -6.994056621482D-06 - I= 12 X= 1.360673916873D-07 Y= -2.471592321029D-06 Z= 2.988873770704D-06 - Leave Link 703 at Sun Aug 18 23:27:35 2019, MaxMem= 671088640 cpu: 245.8 elap: 12.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 469 IFX = 514 IFXYZ = 550 - IFFX = 586 IFFFX = 586 IFLen = 45 - IFFLen= 0 IFFFLn= 0 IEDerv= 586 - LEDerv= 1781 IFroze= 2809 ICStrt= 142870 - Dipole = 7.38073568D-01 6.18223852D-01-8.38054972D-04 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 -0.000008127 -0.000002222 0.000001869 - 2 9 0.000000332 0.000000593 -0.000004161 - 3 9 -0.000003933 0.000003570 0.000003373 - 4 6 0.000011905 0.000015281 -0.000157337 - 5 6 -0.000007352 0.000005018 0.000002571 - 6 6 0.000029092 0.000017718 -0.000145379 - 7 1 -0.000022972 -0.000041555 0.000302693 - 8 1 0.000001668 -0.000000638 0.000000520 - 9 1 -0.000006414 0.000002971 0.000001876 - 10 1 0.000004333 0.000003348 -0.000002020 - 11 1 0.000001331 -0.000001613 -0.000006994 - 12 1 0.000000136 -0.000002472 0.000002989 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000302693 RMS 0.000062734 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1780 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 0.000008211 0.000002320 -0.000001295 - 2 9 -0.000000534 -0.000000915 0.000004081 - 3 9 0.000004086 -0.000003315 -0.000003449 - 4 6 -0.000019533 -0.000027477 0.000154899 - 5 6 0.000007461 -0.000004839 -0.000002599 - 6 6 -0.000036123 -0.000028883 0.000141972 - 7 1 0.000037662 0.000064979 -0.000297046 - 8 1 -0.000001640 0.000000686 -0.000000549 - 9 1 0.000006494 -0.000002848 -0.000001792 - 10 1 -0.000004430 -0.000003473 0.000001540 - 11 1 -0.000001666 0.000001068 0.000007027 - 12 1 0.000000012 0.000002698 -0.000002789 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000297046 RMS 0.000062734 - Final forces over variables, Energy=-4.17386964D+02: - 1.75323623D-06 1.43777405D-07-2.71909663D-08-7.48448153D-06 - -2.21019756D-05-8.45450167D-07 3.09479267D-07-2.27970227D-05 - 1.69721561D-06-2.04757588D-06 3.84331091D-06-3.98545480D-05 - 1.13533474D-05 5.15733773D-06 1.51737641D-05 7.49330083D-06 - -3.03750366D-06 9.83206413D-06 3.31734340D-06-1.89492743D-05 - -3.30351621D-06 5.04524750D-06 4.82497259D-06-2.52250546D-06 - 2.43901660D-06-6.05685190D-06 2.28172976D-06-4.04680416D-07 - 2.92509571D-06-4.31017537D-05 5.56573031D-06 2.90872226D-06 - 1.78369052D-07 5.26496873D-06 2.60796068D-06-1.22392529D-07 - -5.89360877D-06-8.55061681D-06-1.12809700D-05-3.22157370D-06 - -2.30837339D-06 6.10061927D-06 1.50840280D-05 1.25706067D-05 - 1.09387835D-05 - Leave Link 716 at Sun Aug 18 23:27:35 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000042799 RMS 0.000011202 - Search for a saddle point. - Step number 13 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 4 5 6 7 8 - 9 10 11 12 13 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.04915 0.00048 0.00236 0.00348 0.02937 - Eigenvalues --- 0.03289 0.04298 0.05400 0.06113 0.07585 - Eigenvalues --- 0.08334 0.08625 0.08730 0.10158 0.10847 - Eigenvalues --- 0.11444 0.14065 0.18915 0.23719 0.25298 - Eigenvalues --- 0.27405 0.35698 0.35853 0.36028 0.36227 - Eigenvalues --- 0.36371 0.37464 0.38175 0.41260 0.55515 - Eigenvectors required to have negative eigenvalues: - R8 R5 A13 A15 A14 - 1 -0.72948 0.62877 0.09644 0.09634 0.08587 - A18 A17 A16 D6 D7 - 1 -0.07370 -0.07324 -0.07292 0.06493 -0.05905 - RFO step: Lambda0=6.867166905D-11 Lambda=-6.78942836D-08. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00076384 RMS(Int)= 0.00000174 - Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.33D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53501 0.00000 0.00000 0.00001 0.00001 2.53502 - R2 2.53951 0.00000 0.00000 -0.00000 -0.00000 2.53950 - R3 2.53487 -0.00000 0.00000 0.00000 0.00000 2.53487 - R4 2.80829 -0.00001 0.00000 -0.00000 -0.00000 2.80829 - R5 2.55388 -0.00002 0.00000 -0.00004 -0.00004 2.55384 - R6 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 - R7 2.04764 0.00000 0.00000 -0.00000 -0.00000 2.04764 - R8 2.50211 -0.00002 0.00000 -0.00001 -0.00001 2.50210 - R9 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 - R10 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 - R11 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 - A1 1.79969 -0.00004 0.00000 -0.00008 -0.00008 1.79960 - A2 1.96893 0.00001 0.00000 0.00003 0.00003 1.96896 - A3 1.96903 0.00001 0.00000 -0.00001 -0.00001 1.96902 - A4 1.85366 0.00001 0.00000 0.00002 0.00002 1.85368 - A5 1.85295 0.00001 0.00000 0.00002 0.00002 1.85297 - A6 1.99951 -0.00000 0.00000 0.00001 0.00001 1.99953 - A7 1.86223 0.00001 0.00000 0.00000 0.00000 1.86223 - A8 1.86934 0.00000 0.00000 -0.00000 -0.00000 1.86933 - A9 1.94691 -0.00001 0.00000 -0.00002 -0.00002 1.94689 - A10 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 - A11 1.97013 0.00000 0.00000 0.00002 0.00002 1.97014 - A12 1.94691 0.00000 0.00000 0.00000 0.00000 1.94691 - A13 1.81711 -0.00001 0.00000 0.00002 0.00002 1.81712 - A14 1.83072 -0.00000 0.00000 -0.00002 -0.00002 1.83070 - A15 1.81615 -0.00000 0.00000 -0.00003 -0.00003 1.81612 - A16 1.99299 0.00000 0.00000 -0.00000 -0.00000 1.99299 - A17 1.98662 0.00000 0.00000 0.00001 0.00001 1.98663 - A18 1.99288 0.00000 0.00000 0.00002 0.00002 1.99290 - A19 3.03967 -0.00004 0.00000 -0.00025 -0.00025 3.03943 - D1 -1.04587 0.00000 0.00000 -0.00009 -0.00009 -1.04596 - D2 3.14067 0.00000 0.00000 -0.00009 -0.00009 3.14058 - D3 1.04386 -0.00000 0.00000 -0.00010 -0.00010 1.04375 - D4 -3.03790 0.00001 0.00000 -0.00008 -0.00008 -3.03798 - D5 1.14864 0.00000 0.00000 -0.00008 -0.00008 1.14856 - D6 -0.94817 -0.00000 0.00000 -0.00009 -0.00009 -0.94827 - D7 0.94538 -0.00001 0.00000 -0.00012 -0.00012 0.94526 - D8 -1.15127 -0.00001 0.00000 -0.00012 -0.00012 -1.15139 - D9 3.03510 -0.00001 0.00000 -0.00013 -0.00013 3.03497 - D10 0.14303 -0.00001 0.00000 -0.00224 -0.00224 0.14079 - D11 2.21707 -0.00001 0.00000 -0.00223 -0.00223 2.21483 - D12 -1.93083 0.00000 0.00000 -0.00220 -0.00220 -1.93302 - D13 -1.19856 0.00001 0.00000 0.00066 0.00066 -1.19790 - D14 2.98553 0.00001 0.00000 0.00066 0.00066 2.98620 - D15 0.88700 0.00001 0.00000 0.00066 0.00066 0.88766 - Item Value Threshold Converged? - Maximum Force 0.000043 0.000450 YES - RMS Force 0.000011 0.000300 YES - Maximum Displacement 0.002327 0.001800 NO - RMS Displacement 0.000764 0.001200 YES - Predicted change in Energy=-3.391281D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:27:35 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.453646 -0.641189 -1.214822 - 2 9 0 -1.974767 0.433589 -0.132021 - 3 9 0 -0.568715 -0.802472 0.934169 - 4 6 0 0.249685 1.200351 0.044724 - 5 6 0 -0.686257 0.054090 -0.091421 - 6 6 0 2.587303 -0.093861 0.056590 - 7 1 0 1.462623 0.604794 0.066405 - 8 1 0 0.148466 1.715071 0.992881 - 9 1 0 0.247835 1.849649 -0.822754 - 10 1 0 2.501944 -0.744396 0.919640 - 11 1 0 3.375753 0.646245 0.134379 - 12 1 0 2.562894 -0.618821 -0.891623 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.154394 0.000000 - 3 F 2.158104 2.154435 0.000000 - 4 C 2.339316 2.359522 2.339270 0.000000 - 5 C 1.341472 1.343848 1.341398 1.486081 0.000000 - 6 C 3.341172 4.596331 3.351525 2.672001 3.280243 - 7 H 2.620325 3.447366 2.619111 1.351435 2.223931 - 8 H 3.284578 2.723181 2.618361 1.083598 2.152053 - 9 H 2.617263 2.724390 3.284399 1.083563 2.152071 - 10 H 3.647204 4.747061 3.071242 3.101644 3.438670 - 11 H 4.259358 5.361367 4.277531 3.176063 4.111150 - 12 H 3.033887 4.719632 3.629630 3.088214 3.413226 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.324055 0.000000 - 8 H 3.177547 1.953991 0.000000 - 9 H 3.166005 1.953453 1.823326 0.000000 - 10 H 1.084130 1.904866 3.404879 3.853053 0.000000 - 11 H 1.084187 1.914786 3.506394 3.485420 1.820457 - 12 H 1.084106 1.904113 3.850697 3.384905 1.816634 - 11 12 - 11 H 0.000000 - 12 H 1.820388 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.63D-04 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.431423 -0.756070 -1.075317 - 2 9 0 -1.903988 0.398441 -0.007577 - 3 9 0 -0.441744 -0.748130 1.082748 - 4 6 0 0.322428 1.179694 0.000287 - 5 6 0 -0.613084 0.025029 0.000059 - 6 6 0 2.664522 -0.106456 0.000117 - 7 1 0 1.538047 0.589305 0.009698 - 8 1 0 0.264469 1.767197 0.908948 - 9 1 0 0.275346 1.758811 -0.914326 - 10 1 0 2.624291 -0.687270 0.914653 - 11 1 0 3.451989 0.638529 -0.018748 - 12 1 0 2.597051 -0.704339 -0.901697 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.2247773 2.0960198 2.0824806 - Leave Link 202 at Sun Aug 18 23:27:35 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 18 primitive shells out of 204 were deleted. - There are 300 symmetry adapted cartesian basis functions of A symmetry. - There are 264 symmetry adapted basis functions of A symmetry. - 264 basis functions, 414 primitive gaussians, 300 cartesian basis functions - 26 alpha electrons 25 beta electrons - nuclear repulsion energy 269.9164191815 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Aug 18 23:27:36 2019, MaxMem= 671088640 cpu: 1.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 264 RedAO= T EigKep= 6.91D-04 NBF= 264 - NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 300 300 300 300 300 MxSgAt= 12 MxSgA2= 12. - Leave Link 302 at Sun Aug 18 23:27:36 2019, MaxMem= 671088640 cpu: 7.1 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Aug 18 23:27:36 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "./Gau-35216.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000024 -0.000033 -0.000025 Ang= -0.01 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - Leave Link 401 at Sun Aug 18 23:27:36 2019, MaxMem= 671088640 cpu: 5.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 670899936 LenY= 670809495 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -417.386963354867 - DIIS: error= 8.20D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386963354867 IErMin= 1 ErrMin= 8.20D-05 - ErrMax= 8.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 1.73D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.759 Goal= None Shift= 0.000 - Gap= 0.977 Goal= None Shift= 0.000 - RMSDP=1.86D-06 MaxDP=8.16D-05 OVMax= 2.59D-04 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.86D-06 CP: 1.00D+00 - E= -417.386963826589 Delta-E= -0.000000471722 Rises=F Damp=F - DIIS: error= 1.05D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386963826589 IErMin= 2 ErrMin= 1.05D-05 - ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 1.73D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.119D+00 0.112D+01 - Coeff: -0.119D+00 0.112D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=4.36D-07 MaxDP=2.28D-05 DE=-4.72D-07 OVMax= 6.90D-05 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 2.09D-07 CP: 1.00D+00 1.21D+00 - E= -417.386963845250 Delta-E= -0.000000018661 Rises=F Damp=F - DIIS: error= 1.62D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386963845250 IErMin= 3 ErrMin= 1.62D-06 - ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-10 BMatP= 3.32D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.500D-02-0.133D+00 0.113D+01 - Coeff: 0.500D-02-0.133D+00 0.113D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=9.69D-08 MaxDP=3.63D-06 DE=-1.87D-08 OVMax= 1.33D-05 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 5.29D-08 CP: 1.00D+00 1.24D+00 1.28D+00 - E= -417.386963845647 Delta-E= -0.000000000396 Rises=F Damp=F - DIIS: error= 7.56D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.386963845647 IErMin= 4 ErrMin= 7.56D-07 - ErrMax= 7.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-10 BMatP= 8.48D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.718D-02-0.113D+00 0.583D+00 0.523D+00 - Coeff: 0.718D-02-0.113D+00 0.583D+00 0.523D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=2.41D-08 MaxDP=6.95D-07 DE=-3.96D-10 OVMax= 2.45D-06 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.61D-08 CP: 1.00D+00 1.24D+00 1.33D+00 7.31D-01 - E= -417.386963845741 Delta-E= -0.000000000094 Rises=F Damp=F - DIIS: error= 1.55D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.386963845741 IErMin= 5 ErrMin= 1.55D-07 - ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-12 BMatP= 5.52D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.138D-03 0.474D-02-0.512D-01 0.965D-02 0.104D+01 - Coeff: -0.138D-03 0.474D-02-0.512D-01 0.965D-02 0.104D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=8.18D-09 MaxDP=2.76D-07 DE=-9.39D-11 OVMax= 1.45D-06 - - SCF Done: E(UM062X) = -417.386963846 A.U. after 5 cycles - NFock= 5 Conv=0.82D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - = 0.000000000000E+00 - KE= 4.153984648848D+02 PE=-1.527006655656D+03 EE= 4.243048077438D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7588, after 0.7500 - Leave Link 502 at Sun Aug 18 23:28:03 2019, MaxMem= 671088640 cpu: 521.0 elap: 26.1 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 8.18D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 45. - PRISM was handed 670532629 working-precision words and 4502 shell-pairs - IPart= 0 NShTot= 4502 NBatch= 66 AvBLen= 68.2 - PrSmSu: NxtVal= 46. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 2. - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - PRISM was handed 33414663 working-precision words and 4614 shell-pairs - IPart= 0 NShTot= 271 NBatch= 64 AvBLen= 4.2 - IPart= 17 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 13 NShTot= 217 NBatch= 28 AvBLen= 7.8 - IPart= 16 NShTot= 210 NBatch= 26 AvBLen= 8.1 - IPart= 4 NShTot= 249 NBatch= 49 AvBLen= 5.1 - IPart= 1 NShTot= 262 NBatch= 59 AvBLen= 4.4 - IPart= 18 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 6 NShTot= 238 NBatch= 40 AvBLen= 6.0 - IPart= 11 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 5 NShTot= 246 NBatch= 46 AvBLen= 5.3 - IPart= 8 NShTot= 230 NBatch= 34 AvBLen= 6.8 - IPart= 15 NShTot= 211 NBatch= 27 AvBLen= 7.8 - IPart= 3 NShTot= 256 NBatch= 54 AvBLen= 4.7 - IPart= 9 NShTot= 227 NBatch= 33 AvBLen= 6.9 - IPart= 14 NShTot= 215 NBatch= 27 AvBLen= 8.0 - IPart= 2 NShTot= 260 NBatch= 57 AvBLen= 4.6 - IPart= 12 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 19 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 7 NShTot= 233 NBatch= 36 AvBLen= 6.5 - IPart= 10 NShTot= 222 NBatch= 30 AvBLen= 7.4 - PrSmSu: NxtVal= 41. - Entering OneElI... - Calculate potential energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 25. - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - PRISM was handed 33439990 working-precision words and 4281 shell-pairs - IPart= 12 NShTot= 2436 NBatch= 203 AvBLen= 12.0 - IPart= 10 NShTot= 2460 NBatch= 205 AvBLen= 12.0 - IPart= 11 NShTot= 2448 NBatch= 204 AvBLen= 12.0 - IPart= 13 NShTot= 2424 NBatch= 202 AvBLen= 12.0 - IPart= 7 NShTot= 2556 NBatch= 213 AvBLen= 12.0 - IPart= 18 NShTot= 2340 NBatch= 195 AvBLen= 12.0 - IPart= 6 NShTot= 2592 NBatch= 216 AvBLen= 12.0 - IPart= 9 NShTot= 2496 NBatch= 208 AvBLen= 12.0 - IPart= 15 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 5 NShTot= 2724 NBatch= 227 AvBLen= 12.0 - IPart= 3 NShTot= 2808 NBatch= 234 AvBLen= 12.0 - IPart= 8 NShTot= 2520 NBatch= 210 AvBLen= 12.0 - IPart= 19 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 16 NShTot= 2376 NBatch= 198 AvBLen= 12.0 - IPart= 17 NShTot= 2352 NBatch= 196 AvBLen= 12.0 - IPart= 14 NShTot= 2400 NBatch= 200 AvBLen= 12.0 - IPart= 1 NShTot= 2976 NBatch= 248 AvBLen= 12.0 - IPart= 4 NShTot= 2760 NBatch= 230 AvBLen= 12.0 - IPart= 0 NShTot= 3060 NBatch= 255 AvBLen= 12.0 - IPart= 2 NShTot= 2928 NBatch= 244 AvBLen= 12.0 - PrSmSu: NxtVal= 501. - Force l701 out - I= 0 X= 7.379291726002D-01 Y= 6.182808228866D-01 Z= -7.952457041978D-04 - I= 1 X= 1.542061642452D+00 Y= -1.237912140970D+01 Z= -1.830168748914D+01 - I= 2 X= -2.155455424145D+01 Y= 7.089410713761D+00 Z= -1.248479585513D-01 - I= 3 X= 1.388637636245D+00 Y= -1.224311595686D+01 Z= 1.842521040169D+01 - I= 4 X= 6.125761965576D+00 Y= 7.815074698766D+00 Z= 8.139026121074D-03 - I= 5 X= 2.235767573976D+00 Y= 4.391697081695D+00 Z= -7.167486058159D-03 - I= 6 X= 4.873819195604D+00 Y= 4.419804196624D-01 Z= 9.779105849259D-03 - I= 7 X= 7.727242341455D-01 Y= 5.281060501266D-01 Z= 3.414249988432D-02 - I= 8 X= 3.194350444498D-01 Y= 3.021911300600D+00 Z= 3.318044317072D+00 - I= 9 X= 3.657066264585D-01 Y= 2.993603471764D+00 Z= -3.338013373495D+00 - I= 10 X= 6.059688196412D-01 Y= -1.816361047496D+00 Z= 2.798005737666D+00 - I= 11 X= 2.786755761886D+00 Y= 2.030735135074D+00 Z= -5.553208375712D-02 - I= 12 X= 5.379157410162D-01 Y= -1.873920457401D+00 Z= -2.766072697283D+00 - Leave Link 701 at Sun Aug 18 23:28:03 2019, MaxMem= 671088640 cpu: 5.8 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Aug 18 23:28:03 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670565520 working-precision words and 4507 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 10158778 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431649 working-precision words and 4507 shell-pairs - IPart= 9 NShTot= 395072 NShNF= 395072 NShFF= 0 MinMC= 7 - NShCPU= 395072 NBCPU= 10740 AvBCPU= 36.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 391018 NShNF= 391018 NShFF= 0 MinMC= 7 - NShCPU= 391018 NBCPU= 10560 AvBCPU= 37.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 406599 NShNF= 406599 NShFF= 0 MinMC= 7 - NShCPU= 406599 NBCPU= 10480 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 378159 NShNF= 378159 NShFF= 0 MinMC= 7 - NShCPU= 378159 NBCPU= 10589 AvBCPU= 35.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 393806 NShNF= 393806 NShFF= 0 MinMC= 7 - NShCPU= 393806 NBCPU= 10299 AvBCPU= 38.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 384533 NShNF= 384533 NShFF= 0 MinMC= 7 - NShCPU= 384533 NBCPU= 9944 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 419850 NShNF= 419850 NShFF= 0 MinMC= 7 - NShCPU= 419850 NBCPU= 10750 AvBCPU= 39.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 380392 NShNF= 380392 NShFF= 0 MinMC= 7 - NShCPU= 380392 NBCPU= 10226 AvBCPU= 37.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 390977 NShNF= 390977 NShFF= 0 MinMC= 7 - NShCPU= 390977 NBCPU= 10353 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 389121 NShNF= 389121 NShFF= 0 MinMC= 7 - NShCPU= 389121 NBCPU= 10173 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 406042 NShNF= 406042 NShFF= 0 MinMC= 7 - NShCPU= 406042 NBCPU= 10462 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 428265 NShNF= 428265 NShFF= 0 MinMC= 7 - NShCPU= 428265 NBCPU= 10648 AvBCPU= 40.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 405314 NShNF= 405314 NShFF= 0 MinMC= 7 - NShCPU= 405314 NBCPU= 10719 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 399137 NShNF= 399137 NShFF= 0 MinMC= 7 - NShCPU= 399137 NBCPU= 10386 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 381360 NShNF= 381360 NShFF= 0 MinMC= 7 - NShCPU= 381360 NBCPU= 10234 AvBCPU= 37.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 385928 NShNF= 385928 NShFF= 0 MinMC= 7 - NShCPU= 385928 NBCPU= 10387 AvBCPU= 37.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 403537 NShNF= 403537 NShFF= 0 MinMC= 7 - NShCPU= 403537 NBCPU= 10437 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 398177 NShNF= 398177 NShFF= 0 MinMC= 7 - NShCPU= 398177 NBCPU= 10362 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 368522 NShNF= 368522 NShFF= 0 MinMC= 7 - NShCPU= 368522 NBCPU= 10141 AvBCPU= 36.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 396454 NShNF= 396454 NShFF= 0 MinMC= 7 - NShCPU= 396454 NBCPU= 10080 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 10813441 LenVP= 33431650 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.83 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 45150 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 12 10106 of 11294 points in 13 batches and 57 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 5 12232 of 14018 points in 15 batches and 100 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 3 12733 of 14518 points in 14 batches and 105 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 8 11105 of 13140 points in 14 batches and 74 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 1 12350 of 13254 points in 11 batches and 76 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 19 11477 of 12334 points in 12 batches and 61 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 4 12121 of 13772 points in 13 batches and 83 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 16 12312 of 13204 points in 11 batches and 77 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 10 11987 of 12790 points in 12 batches and 68 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 6 11977 of 12980 points in 12 batches and 64 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 18 11709 of 12938 points in 12 batches and 68 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 11 10566 of 11266 points in 12 batches and 61 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 9 11607 of 13140 points in 12 batches and 65 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 2 13260 of 14742 points in 12 batches and 54 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 13 11857 of 12980 points in 12 batches and 75 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 14 12949 of 14426 points in 13 batches and 67 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 0 12364 of 12958 points in 10 batches and 52 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 17 11537 of 11610 points in 8 batches and 31 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 15 14746 of 16226 points in 13 batches and 90 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 7 15326 of 17622 points in 17 batches and 71 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - Force at end of L703 - I= 0 X= 7.379291726002D-01 Y= 6.182808228866D-01 Z= -7.952457041978D-04 - I= 1 X= -6.286775748654D-06 Y= -1.900053918646D-06 Z= 1.192728298349D-06 - I= 2 X= 0.000000000000D+00 Y= 5.941668481668D-07 Z= -4.280950467186D-06 - I= 3 X= -3.048116110627D-06 Y= 3.373679779983D-06 Z= 2.775516641407D-06 - I= 4 X= 1.170110858162D-05 Y= 1.411710185106D-05 Z= -1.534356884868D-04 - I= 5 X= -6.113085835757D-06 Y= 5.181728296222D-06 Z= 3.104457696912D-06 - I= 6 X= 2.395463824634D-05 Y= 1.627621839556D-05 Z= -1.440125328533D-04 - I= 7 X= -2.084030097194D-05 Y= -3.939649214524D-05 Z= 2.981857284903D-04 - I= 8 X= 2.525627669281D-06 Y= 9.678474643948D-08 Z= 2.725016692295D-07 - I= 9 X= -6.083039954641D-06 Y= 1.705097653293D-06 Z= 1.325776104455D-06 - I= 10 X= 5.010363608449D-06 Y= 4.034040340439D-06 Z= -1.832823342873D-06 - I= 11 X= 7.615087866952D-07 Y= -4.709439873629D-07 Z= -5.530150914639D-06 - I= 12 X= -1.585231717338D-06 Y= -3.611327966002D-06 Z= 2.235437201570D-06 - Leave Link 703 at Sun Aug 18 23:28:15 2019, MaxMem= 671088640 cpu: 245.9 elap: 12.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 469 IFX = 514 IFXYZ = 550 - IFFX = 586 IFFFX = 586 IFLen = 45 - IFFLen= 0 IFFFLn= 0 IEDerv= 586 - LEDerv= 1781 IFroze= 2809 ICStrt= 142870 - Dipole = 7.37929173D-01 6.18280823D-01-7.95245704D-04 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 -0.000006287 -0.000001900 0.000001193 - 2 9 0.000000003 0.000000594 -0.000004281 - 3 9 -0.000003048 0.000003374 0.000002776 - 4 6 0.000011701 0.000014117 -0.000153436 - 5 6 -0.000006113 0.000005182 0.000003104 - 6 6 0.000023955 0.000016276 -0.000144013 - 7 1 -0.000020840 -0.000039396 0.000298186 - 8 1 0.000002526 0.000000097 0.000000273 - 9 1 -0.000006083 0.000001705 0.000001326 - 10 1 0.000005010 0.000004034 -0.000001833 - 11 1 0.000000762 -0.000000471 -0.000005530 - 12 1 -0.000001585 -0.000003611 0.000002235 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000298186 RMS 0.000061614 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1780 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 0.000006340 0.000001955 -0.000000735 - 2 9 -0.000000212 -0.000000928 0.000004216 - 3 9 0.000003175 -0.000003161 -0.000002882 - 4 6 -0.000019155 -0.000026047 0.000151107 - 5 6 0.000006250 -0.000004954 -0.000003203 - 6 6 -0.000030940 -0.000027397 0.000140963 - 7 1 0.000035345 0.000062553 -0.000292812 - 8 1 -0.000002510 -0.000000062 -0.000000401 - 9 1 0.000006138 -0.000001627 -0.000001160 - 10 1 -0.000005099 -0.000004140 0.000001266 - 11 1 -0.000001028 0.000000040 0.000005507 - 12 1 0.000001697 0.000003767 -0.000001866 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000292812 RMS 0.000061614 - Final forces over variables, Energy=-4.17386964D+02: - 6.87089331D-07 3.70851052D-07-2.05749315D-07-8.06977597D-06 - -2.16996877D-05-1.57983790D-07 6.06521500D-08-2.09561375D-05 - 3.91449751D-06-5.32715248D-07 1.62671064D-06-4.27990673D-05 - 1.17644737D-05 6.08495904D-06 1.43122483D-05 1.04899543D-05 - -3.75361150D-06 7.58167329D-06 2.11537413D-06-1.30768174D-05 - 1.73459329D-07 3.38461833D-06 5.80357340D-07-5.35220831D-06 - -8.60686026D-07-1.45747207D-06 7.63598086D-07 1.41276475D-06 - 3.86321683D-06-3.73289480D-05 3.47016939D-06 6.75101814D-07 - -2.34015926D-06 5.66727723D-06 2.87220966D-06-1.43051417D-07 - -5.72055897D-06-8.51562654D-06-1.15308876D-05-7.79469724D-06 - -8.15149322D-06 5.46904224D-07 7.95585615D-06 9.91287055D-06 - 6.60586089D-06 - Leave Link 716 at Sun Aug 18 23:28:15 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000034808 RMS 0.000009075 - Search for a saddle point. - Step number 14 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 4 5 6 7 8 - 9 10 11 12 13 - 14 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.04915 0.00012 0.00126 0.00324 0.02929 - Eigenvalues --- 0.03288 0.04203 0.05400 0.06112 0.07576 - Eigenvalues --- 0.08333 0.08626 0.08729 0.10155 0.10839 - Eigenvalues --- 0.11444 0.14032 0.18763 0.23716 0.25289 - Eigenvalues --- 0.27405 0.35698 0.35853 0.36028 0.36227 - Eigenvalues --- 0.36370 0.37464 0.38174 0.41255 0.55515 - Eigenvectors required to have negative eigenvalues: - R8 R5 A13 A15 A14 - 1 -0.72936 0.62893 0.09657 0.09627 0.08585 - A18 A17 A16 D6 D5 - 1 -0.07371 -0.07325 -0.07293 0.06513 0.05896 - RFO step: Lambda0=2.408197947D-11 Lambda=-2.03235165D-06. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00764856 RMS(Int)= 0.00032057 - Iteration 2 RMS(Cart)= 0.00009234 RMS(Int)= 0.00000008 - Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 - ITry= 1 IFail=0 DXMaxC= 2.11D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53502 0.00000 0.00000 0.00002 0.00002 2.53504 - R2 2.53950 0.00000 0.00000 -0.00002 -0.00002 2.53948 - R3 2.53487 0.00000 0.00000 0.00001 0.00001 2.53488 - R4 2.80829 -0.00001 0.00000 -0.00003 -0.00003 2.80825 - R5 2.55384 -0.00002 0.00000 -0.00009 -0.00009 2.55375 - R6 2.04770 -0.00000 0.00000 -0.00001 -0.00001 2.04769 - R7 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764 - R8 2.50210 -0.00002 0.00000 -0.00007 -0.00007 2.50203 - R9 2.04871 0.00000 0.00000 -0.00005 -0.00005 2.04866 - R10 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 - R11 2.04866 0.00000 0.00000 0.00007 0.00007 2.04873 - A1 1.79960 -0.00003 0.00000 -0.00040 -0.00040 1.79921 - A2 1.96896 0.00001 0.00000 0.00010 0.00010 1.96906 - A3 1.96902 0.00001 0.00000 0.00002 0.00002 1.96904 - A4 1.85368 0.00001 0.00000 -0.00037 -0.00037 1.85331 - A5 1.85297 0.00001 0.00000 0.00052 0.00052 1.85349 - A6 1.99953 -0.00000 0.00000 0.00008 0.00008 1.99960 - A7 1.86223 0.00001 0.00000 -0.00001 -0.00001 1.86222 - A8 1.86933 0.00000 0.00000 -0.00001 -0.00001 1.86932 - A9 1.94689 -0.00001 0.00000 -0.00000 -0.00000 1.94689 - A10 1.86235 -0.00000 0.00000 0.00003 0.00003 1.86239 - A11 1.97014 0.00000 0.00000 0.00006 0.00006 1.97020 - A12 1.94691 0.00000 0.00000 -0.00007 -0.00007 1.94684 - A13 1.81712 -0.00001 0.00000 0.00006 0.00006 1.81718 - A14 1.83070 0.00000 0.00000 0.00033 0.00033 1.83103 - A15 1.81612 -0.00000 0.00000 -0.00035 -0.00035 1.81577 - A16 1.99299 0.00000 0.00000 0.00009 0.00009 1.99307 - A17 1.98663 0.00000 0.00000 -0.00007 -0.00007 1.98656 - A18 1.99290 0.00000 0.00000 -0.00005 -0.00005 1.99285 - A19 3.03943 -0.00003 0.00000 -0.00151 -0.00151 3.03792 - D1 -1.04596 0.00000 0.00000 -0.00213 -0.00213 -1.04808 - D2 3.14058 -0.00000 0.00000 -0.00215 -0.00215 3.13843 - D3 1.04375 -0.00000 0.00000 -0.00219 -0.00219 1.04157 - D4 -3.03798 0.00000 0.00000 -0.00151 -0.00151 -3.03949 - D5 1.14856 0.00000 0.00000 -0.00154 -0.00154 1.14702 - D6 -0.94827 -0.00000 0.00000 -0.00158 -0.00158 -0.94984 - D7 0.94526 -0.00000 0.00000 -0.00174 -0.00174 0.94352 - D8 -1.15139 -0.00001 0.00000 -0.00176 -0.00176 -1.15315 - D9 3.03497 -0.00001 0.00000 -0.00180 -0.00180 3.03317 - D10 0.14079 -0.00001 0.00000 -0.05865 -0.05865 0.08214 - D11 2.21483 -0.00001 0.00000 -0.05888 -0.05888 2.15596 - D12 -1.93302 -0.00000 0.00000 -0.05871 -0.05871 -1.99173 - D13 -1.19790 0.00001 0.00000 0.04435 0.04435 -1.15355 - D14 2.98620 0.00001 0.00000 0.04408 0.04408 3.03028 - D15 0.88766 0.00001 0.00000 0.04415 0.04415 0.93181 - Item Value Threshold Converged? - Maximum Force 0.000035 0.000450 YES - RMS Force 0.000009 0.000300 YES - Maximum Displacement 0.021075 0.001800 NO - RMS Displacement 0.007652 0.001200 NO - Predicted change in Energy=-1.032950D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:28:15 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.454340 -0.635495 -1.221025 - 2 9 0 -1.974262 0.431911 -0.129302 - 3 9 0 -0.563628 -0.807044 0.927475 - 4 6 0 0.249537 1.201093 0.045415 - 5 6 0 -0.685101 0.054157 -0.093767 - 6 6 0 2.586331 -0.094215 0.058155 - 7 1 0 1.462950 0.606505 0.063965 - 8 1 0 0.149026 1.712183 0.995601 - 9 1 0 0.245847 1.853536 -0.819698 - 10 1 0 2.502976 -0.734682 0.928866 - 11 1 0 3.376606 0.645073 0.124367 - 12 1 0 2.557176 -0.629973 -0.883905 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.154386 0.000000 - 3 F 2.158107 2.154455 0.000000 - 4 C 2.339310 2.359545 2.339206 0.000000 - 5 C 1.341484 1.343837 1.341402 1.486063 0.000000 - 6 C 3.342898 4.594667 3.344560 2.671815 3.278317 - 7 H 2.621024 3.447066 2.617401 1.351388 2.223531 - 8 H 3.284673 2.722656 2.618974 1.083591 2.152102 - 9 H 2.616601 2.725170 3.284288 1.083566 2.152070 - 10 H 3.657539 4.746190 3.067458 3.099306 3.439750 - 11 H 4.257474 5.361118 4.275403 3.177098 4.110259 - 12 H 3.030332 4.714972 3.612737 3.088954 3.406569 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.324020 0.000000 - 8 H 3.175270 1.953680 0.000000 - 9 H 3.168947 1.953787 1.823367 0.000000 - 10 H 1.084104 1.904859 3.395981 3.853696 0.000000 - 11 H 1.084190 1.914998 3.509281 3.486157 1.820487 - 12 H 1.084142 1.903856 3.849341 3.393255 1.816601 - 11 12 - 11 H 0.000000 - 12 H 1.820390 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.87D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.434538 -0.752392 -1.078544 - 2 9 0 -1.904054 0.397082 -0.001228 - 3 9 0 -0.436207 -0.751393 1.079563 - 4 6 0 0.321579 1.180669 0.000313 - 5 6 0 -0.612738 0.025059 0.000064 - 6 6 0 2.662941 -0.106427 0.000033 - 7 1 0 1.537543 0.591051 0.005811 - 8 1 0 0.265625 1.766115 0.910419 - 9 1 0 0.271532 1.761696 -0.912933 - 10 1 0 2.626266 -0.675180 0.922235 - 11 1 0 3.451610 0.636813 -0.032571 - 12 1 0 2.589923 -0.715978 -0.893544 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.2247318 2.0975721 2.0840092 - Leave Link 202 at Sun Aug 18 23:28:15 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 18 primitive shells out of 204 were deleted. - There are 300 symmetry adapted cartesian basis functions of A symmetry. - There are 264 symmetry adapted basis functions of A symmetry. - 264 basis functions, 414 primitive gaussians, 300 cartesian basis functions - 26 alpha electrons 25 beta electrons - nuclear repulsion energy 269.9471899059 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Aug 18 23:28:16 2019, MaxMem= 671088640 cpu: 1.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 264 RedAO= T EigKep= 6.91D-04 NBF= 264 - NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 300 300 300 300 300 MxSgAt= 12 MxSgA2= 12. - Leave Link 302 at Sun Aug 18 23:28:16 2019, MaxMem= 671088640 cpu: 7.1 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Aug 18 23:28:16 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "./Gau-35216.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999999 -0.000945 -0.000724 -0.000167 Ang= -0.14 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -417.162346616329 - Leave Link 401 at Sun Aug 18 23:28:17 2019, MaxMem= 671088640 cpu: 18.1 elap: 0.9 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 670899936 LenY= 670809495 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -417.386972244513 - DIIS: error= 7.81D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386972244513 IErMin= 1 ErrMin= 7.81D-04 - ErrMax= 7.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 1.89D-04 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.81D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.759 Goal= None Shift= 0.000 - Gap= 0.977 Goal= None Shift= 0.000 - RMSDP=2.21D-05 MaxDP=7.40D-04 OVMax= 2.61D-03 - - Cycle 2 Pass 0 IDiag 1: - RMSU= 2.21D-05 CP: 1.00D+00 - E= -417.387025142811 Delta-E= -0.000052898298 Rises=F Damp=F - DIIS: error= 1.12D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.387025142811 IErMin= 2 ErrMin= 1.12D-04 - ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-06 BMatP= 1.89D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 - Coeff-Com: -0.124D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.124D+00 0.112D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=4.87D-06 MaxDP=2.15D-04 DE=-5.29D-05 OVMax= 7.84D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -417.386964989267 Delta-E= 0.000060153544 Rises=F Damp=F - DIIS: error= 3.20D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386964989267 IErMin= 1 ErrMin= 3.20D-05 - ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 1.73D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=4.87D-06 MaxDP=2.15D-04 DE= 6.02D-05 OVMax= 1.77D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 5.31D-06 CP: 1.00D+00 - E= -417.386965286588 Delta-E= -0.000000297321 Rises=F Damp=F - DIIS: error= 7.80D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386965286588 IErMin= 2 ErrMin= 7.80D-06 - ErrMax= 7.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 1.73D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.526D-01 0.105D+01 - Coeff: -0.526D-01 0.105D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=5.88D-07 MaxDP=1.53D-05 DE=-2.97D-07 OVMax= 6.42D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 4.62D-07 CP: 1.00D+00 1.07D+00 - E= -417.386965296233 Delta-E= -0.000000009645 Rises=F Damp=F - DIIS: error= 2.87D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386965296233 IErMin= 3 ErrMin= 2.87D-06 - ErrMax= 2.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-09 BMatP= 2.48D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.306D-01 0.373D+00 0.657D+00 - Coeff: -0.306D-01 0.373D+00 0.657D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.18D-07 MaxDP=3.42D-06 DE=-9.64D-09 OVMax= 1.60D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.14D-07 CP: 1.00D+00 1.07D+00 1.03D+00 - E= -417.386965297878 Delta-E= -0.000000001645 Rises=F Damp=F - DIIS: error= 1.68D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.386965297878 IErMin= 4 ErrMin= 1.68D-06 - ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 8.83D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.296D-02-0.112D+00 0.222D+00 0.887D+00 - Coeff: 0.296D-02-0.112D+00 0.222D+00 0.887D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=7.65D-08 MaxDP=2.41D-06 DE=-1.64D-09 OVMax= 1.42D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 3.97D-08 CP: 1.00D+00 1.08D+00 1.17D+00 1.05D+00 - E= -417.386965298272 Delta-E= -0.000000000394 Rises=F Damp=F - DIIS: error= 5.31D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.386965298272 IErMin= 5 ErrMin= 5.31D-07 - ErrMax= 5.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-11 BMatP= 1.40D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.238D-02-0.490D-01 0.875D-02 0.215D+00 0.823D+00 - Coeff: 0.238D-02-0.490D-01 0.875D-02 0.215D+00 0.823D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=2.03D-08 MaxDP=7.27D-07 DE=-3.94D-10 OVMax= 4.12D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.48D-08 CP: 1.00D+00 1.08D+00 1.19D+00 1.10D+00 1.15D+00 - E= -417.386965298302 Delta-E= -0.000000000030 Rises=F Damp=F - DIIS: error= 1.95D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -417.386965298302 IErMin= 6 ErrMin= 1.95D-07 - ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 6.82D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.575D-03-0.505D-02-0.255D-01-0.286D-01 0.297D+00 0.762D+00 - Coeff: 0.575D-03-0.505D-02-0.255D-01-0.286D-01 0.297D+00 0.762D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=7.33D-09 MaxDP=2.44D-07 DE=-3.02D-11 OVMax= 1.68D-06 - - SCF Done: E(UM062X) = -417.386965298 A.U. after 8 cycles - NFock= 8 Conv=0.73D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - = 0.000000000000E+00 - KE= 4.153985845593D+02 PE=-1.527068122527D+03 EE= 4.243353827635D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7588, after 0.7500 - Leave Link 502 at Sun Aug 18 23:28:53 2019, MaxMem= 671088640 cpu: 723.7 elap: 36.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 7.33D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 45. - PRISM was handed 670532601 working-precision words and 4502 shell-pairs - IPart= 0 NShTot= 4502 NBatch= 66 AvBLen= 68.2 - PrSmSu: NxtVal= 46. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 2. - PRISM was handed 33414647 working-precision words and 4614 shell-pairs - PRISM was handed 33414647 working-precision words and 4614 shell-pairs - PRISM was handed 33414647 working-precision words and 4614 shell-pairs - PRISM was handed 33414647 working-precision words and 4614 shell-pairs - PRISM was handed 33414647 working-precision words and 4614 shell-pairs - PRISM was handed 33414647 working-precision words and 4614 shell-pairs - PRISM was handed 33414647 working-precision words and 4614 shell-pairs - PRISM was handed 33414647 working-precision words and 4614 shell-pairs - PRISM was handed 33414647 working-precision words and 4614 shell-pairs - PRISM was handed 33414647 working-precision words and 4614 shell-pairs - PRISM was handed 33414647 working-precision words and 4614 shell-pairs - PRISM was handed 33414647 working-precision words and 4614 shell-pairs - PRISM was handed 33414647 working-precision words and 4614 shell-pairs - PRISM was handed 33414647 working-precision words and 4614 shell-pairs - PRISM was handed 33414647 working-precision words and 4614 shell-pairs - PRISM was handed 33414647 working-precision words and 4614 shell-pairs - PRISM was handed 33414647 working-precision words and 4614 shell-pairs - PRISM was handed 33414647 working-precision words and 4614 shell-pairs - PRISM was handed 33414647 working-precision words and 4614 shell-pairs - PRISM was handed 33414647 working-precision words and 4614 shell-pairs - IPart= 16 NShTot= 210 NBatch= 26 AvBLen= 8.1 - IPart= 15 NShTot= 211 NBatch= 27 AvBLen= 7.8 - IPart= 18 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 10 NShTot= 222 NBatch= 30 AvBLen= 7.4 - IPart= 0 NShTot= 270 NBatch= 63 AvBLen= 4.3 - IPart= 1 NShTot= 263 NBatch= 60 AvBLen= 4.4 - IPart= 4 NShTot= 249 NBatch= 49 AvBLen= 5.1 - IPart= 6 NShTot= 238 NBatch= 40 AvBLen= 6.0 - IPart= 7 NShTot= 233 NBatch= 36 AvBLen= 6.5 - IPart= 12 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 9 NShTot= 227 NBatch= 33 AvBLen= 6.9 - IPart= 19 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 14 NShTot= 216 NBatch= 27 AvBLen= 8.0 - IPart= 11 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 13 NShTot= 217 NBatch= 28 AvBLen= 7.8 - IPart= 2 NShTot= 260 NBatch= 57 AvBLen= 4.6 - IPart= 3 NShTot= 256 NBatch= 54 AvBLen= 4.7 - IPart= 17 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 8 NShTot= 229 NBatch= 34 AvBLen= 6.7 - IPart= 5 NShTot= 246 NBatch= 46 AvBLen= 5.3 - PrSmSu: NxtVal= 41. - Entering OneElI... - Calculate potential energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 25. - PRISM was handed 33439982 working-precision words and 4281 shell-pairs - PRISM was handed 33439982 working-precision words and 4281 shell-pairs - PRISM was handed 33439982 working-precision words and 4281 shell-pairs - PRISM was handed 33439982 working-precision words and 4281 shell-pairs - PRISM was handed 33439982 working-precision words and 4281 shell-pairs - PRISM was handed 33439982 working-precision words and 4281 shell-pairs - PRISM was handed 33439982 working-precision words and 4281 shell-pairs - PRISM was handed 33439982 working-precision words and 4281 shell-pairs - PRISM was handed 33439982 working-precision words and 4281 shell-pairs - PRISM was handed 33439982 working-precision words and 4281 shell-pairs - PRISM was handed 33439982 working-precision words and 4281 shell-pairs - PRISM was handed 33439982 working-precision words and 4281 shell-pairs - PRISM was handed 33439982 working-precision words and 4281 shell-pairs - PRISM was handed 33439982 working-precision words and 4281 shell-pairs - PRISM was handed 33439982 working-precision words and 4281 shell-pairs - PRISM was handed 33439982 working-precision words and 4281 shell-pairs - PRISM was handed 33439982 working-precision words and 4281 shell-pairs - PRISM was handed 33439982 working-precision words and 4281 shell-pairs - PRISM was handed 33439982 working-precision words and 4281 shell-pairs - PRISM was handed 33439982 working-precision words and 4281 shell-pairs - IPart= 12 NShTot= 2436 NBatch= 203 AvBLen= 12.0 - IPart= 9 NShTot= 2496 NBatch= 208 AvBLen= 12.0 - IPart= 18 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 14 NShTot= 2400 NBatch= 200 AvBLen= 12.0 - IPart= 16 NShTot= 2376 NBatch= 198 AvBLen= 12.0 - IPart= 8 NShTot= 2520 NBatch= 210 AvBLen= 12.0 - IPart= 6 NShTot= 2592 NBatch= 216 AvBLen= 12.0 - IPart= 17 NShTot= 2352 NBatch= 196 AvBLen= 12.0 - IPart= 15 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 5 NShTot= 2724 NBatch= 227 AvBLen= 12.0 - IPart= 11 NShTot= 2448 NBatch= 204 AvBLen= 12.0 - IPart= 3 NShTot= 2808 NBatch= 234 AvBLen= 12.0 - IPart= 4 NShTot= 2760 NBatch= 230 AvBLen= 12.0 - IPart= 19 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 13 NShTot= 2424 NBatch= 202 AvBLen= 12.0 - IPart= 1 NShTot= 2976 NBatch= 248 AvBLen= 12.0 - IPart= 7 NShTot= 2556 NBatch= 213 AvBLen= 12.0 - IPart= 0 NShTot= 3072 NBatch= 256 AvBLen= 12.0 - IPart= 10 NShTot= 2460 NBatch= 205 AvBLen= 12.0 - IPart= 2 NShTot= 2928 NBatch= 244 AvBLen= 12.0 - PrSmSu: NxtVal= 501. - Force l701 out - I= 0 X= 7.369127909798D-01 Y= 6.186216663700D-01 Z= -2.971334918975D-04 - I= 1 X= 1.486756823645D+00 Y= -1.231583975883D+01 Z= -1.835504672562D+01 - I= 2 X= -2.156370926204D+01 Y= 7.067669077176D+00 Z= -2.038067553135D-02 - I= 3 X= 1.463570219812D+00 Y= -1.230014847717D+01 Z= 1.837558588425D+01 - I= 4 X= 6.116697375456D+00 Y= 7.823441232248D+00 Z= 4.528440145611D-03 - I= 5 X= 2.230157339744D+00 Y= 4.395380960318D+00 Z= -4.413161542374D-03 - I= 6 X= 4.881619060695D+00 Y= 4.453584753598D-01 Z= 4.542868927965D-03 - I= 7 X= 7.739948413058D-01 Y= 5.316615435091D-01 Z= 2.276863242546D-02 - I= 8 X= 3.276611594372D-01 Y= 3.015760589814D+00 Z= 3.322855332214D+00 - I= 9 X= 3.529116422576D-01 Y= 3.001422813871D+00 Z= -3.333827119232D+00 - I= 10 X= 6.157919512999D-01 Y= -1.778778514789D+00 Z= 2.820785663316D+00 - I= 11 X= 2.790565214058D+00 Y= 2.025702589850D+00 Z= -9.460582082204D-02 - I= 12 X= 5.239836343294D-01 Y= -1.911630531361D+00 Z= -2.742793318522D+00 - Leave Link 701 at Sun Aug 18 23:28:54 2019, MaxMem= 671088640 cpu: 5.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Aug 18 23:28:54 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670565451 working-precision words and 4508 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 10163286 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431615 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431615 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431615 working-precision words and 4508 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431615 working-precision words and 4508 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431615 working-precision words and 4508 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431615 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431615 working-precision words and 4508 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431615 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431615 working-precision words and 4508 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431615 working-precision words and 4508 shell-pairs - PrismC was handed 33431615 working-precision words and 4508 shell-pairs - PrismC was handed 33431615 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431615 working-precision words and 4508 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431615 working-precision words and 4508 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431615 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431615 working-precision words and 4508 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431615 working-precision words and 4508 shell-pairs - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431615 working-precision words and 4508 shell-pairs - PrismC was handed 33431615 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431615 working-precision words and 4508 shell-pairs - IPart= 2 NShTot= 388443 NShNF= 388443 NShFF= 0 MinMC= 7 - NShCPU= 388443 NBCPU= 10094 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 373227 NShNF= 373227 NShFF= 0 MinMC= 7 - NShCPU= 373227 NBCPU= 10249 AvBCPU= 36.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 397197 NShNF= 397197 NShFF= 0 MinMC= 7 - NShCPU= 397197 NBCPU= 10465 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 396341 NShNF= 396341 NShFF= 0 MinMC= 7 - NShCPU= 396341 NBCPU= 10563 AvBCPU= 37.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 385535 NShNF= 385535 NShFF= 0 MinMC= 7 - NShCPU= 385535 NBCPU= 10373 AvBCPU= 37.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 391716 NShNF= 391716 NShFF= 0 MinMC= 7 - NShCPU= 391716 NBCPU= 10344 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 396546 NShNF= 396546 NShFF= 0 MinMC= 7 - NShCPU= 396546 NBCPU= 10506 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 400013 NShNF= 400013 NShFF= 0 MinMC= 7 - NShCPU= 400013 NBCPU= 10720 AvBCPU= 37.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 413887 NShNF= 413887 NShFF= 0 MinMC= 7 - NShCPU= 413887 NBCPU= 10735 AvBCPU= 38.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 431435 NShNF= 431435 NShFF= 0 MinMC= 7 - NShCPU= 431435 NBCPU= 10620 AvBCPU= 40.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 390968 NShNF= 390968 NShFF= 0 MinMC= 7 - NShCPU= 390968 NBCPU= 10413 AvBCPU= 37.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 397573 NShNF= 397573 NShFF= 0 MinMC= 7 - NShCPU= 397573 NBCPU= 10501 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 404108 NShNF= 404108 NShFF= 0 MinMC= 7 - NShCPU= 404108 NBCPU= 10285 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 397457 NShNF= 397457 NShFF= 0 MinMC= 7 - NShCPU= 397457 NBCPU= 10277 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 371330 NShNF= 371330 NShFF= 0 MinMC= 7 - NShCPU= 371330 NBCPU= 10349 AvBCPU= 35.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 394467 NShNF= 394467 NShFF= 0 MinMC= 7 - NShCPU= 394467 NBCPU= 10576 AvBCPU= 37.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 397109 NShNF= 397109 NShFF= 0 MinMC= 7 - NShCPU= 397109 NBCPU= 10119 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 388538 NShNF= 388538 NShFF= 0 MinMC= 7 - NShCPU= 388538 NBCPU= 10036 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 398450 NShNF= 398450 NShFF= 0 MinMC= 7 - NShCPU= 398450 NBCPU= 10541 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 390512 NShNF= 390512 NShFF= 0 MinMC= 7 - NShCPU= 390512 NBCPU= 10316 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 10818561 LenVP= 33431616 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.83 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 45150 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 7 12772 of 15282 points in 16 batches and 77 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 4 10130 of 11020 points in 11 batches and 78 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 9 10731 of 11968 points in 11 batches and 72 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 3 11401 of 13414 points in 14 batches and 89 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 15 10054 of 10690 points in 12 batches and 59 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 13 13173 of 14538 points in 10 batches and 52 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 11 13483 of 14140 points in 10 batches and 65 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 6 11223 of 12242 points in 13 batches and 55 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 12 11337 of 12228 points in 12 batches and 61 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 8 13569 of 16152 points in 16 batches and 77 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 0 12944 of 14566 points in 13 batches and 86 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 16 14391 of 15818 points in 13 batches and 81 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 19 11305 of 11912 points in 11 batches and 58 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 10 11965 of 13226 points in 13 batches and 87 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 17 13612 of 15438 points in 14 batches and 82 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 14 11976 of 12572 points in 11 batches and 48 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 2 12666 of 13802 points in 13 batches and 81 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 18 12553 of 13422 points in 11 batches and 50 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 5 13000 of 14314 points in 15 batches and 103 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 1 12039 of 12468 points in 9 batches and 44 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - Force at end of L703 - I= 0 X= 7.369127909798D-01 Y= 6.186216663700D-01 Z= -2.971334918975D-04 - I= 1 X= -7.939350171293D-06 Y= -5.405484522214D-06 Z= -1.213737429495D-05 - I= 2 X= 9.038188437671D-07 Y= 1.173259855491D-06 Z= -1.004757853516D-05 - I= 3 X= 1.132496133804D-05 Y= 8.799010535299D-06 Z= -1.012084509711D-05 - I= 4 X= 4.329956744265D-06 Y= -3.309727687473D-06 Z= -9.260760822735D-05 - I= 5 X= 1.100196975745D-06 Y= 5.629188385647D-06 Z= 2.084561408344D-05 - I= 6 X= 4.389858774267D-06 Y= 2.455441453947D-05 Z= -5.600619416188D-05 - I= 7 X= -1.829468195624D-05 Y= -1.999205382142D-05 Z= 1.892643790325D-04 - I= 8 X= 9.540617613546D-06 Y= 2.815013749213D-06 Z= -6.510420962336D-07 - I= 9 X= -6.575128573771D-06 Y= -2.284608800363D-06 Z= -1.494089538756D-06 - I= 10 X= 6.271880206077D-06 Y= 4.387151218532D-06 Z= -1.059831248096D-05 - I= 11 X= 8.509113866850D-06 Y= -6.506946045537D-06 Z= -7.554508943394D-06 - I= 12 X= -1.356124364615D-05 Y= -9.859217525499D-06 Z= -8.892439679720D-06 - Leave Link 703 at Sun Aug 18 23:29:06 2019, MaxMem= 671088640 cpu: 246.8 elap: 12.4 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 469 IFX = 514 IFXYZ = 550 - IFFX = 586 IFFFX = 586 IFLen = 45 - IFFLen= 0 IFFFLn= 0 IEDerv= 586 - LEDerv= 1781 IFroze= 2809 ICStrt= 142870 - Dipole = 7.36912791D-01 6.18621666D-01-2.97133492D-04 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 -0.000007939 -0.000005405 -0.000012137 - 2 9 0.000000904 0.000001173 -0.000010048 - 3 9 0.000011325 0.000008799 -0.000010121 - 4 6 0.000004330 -0.000003310 -0.000092608 - 5 6 0.000001100 0.000005629 0.000020846 - 6 6 0.000004390 0.000024554 -0.000056006 - 7 1 -0.000018295 -0.000019992 0.000189264 - 8 1 0.000009541 0.000002815 -0.000000651 - 9 1 -0.000006575 -0.000002285 -0.000001494 - 10 1 0.000006272 0.000004387 -0.000010598 - 11 1 0.000008509 -0.000006507 -0.000007555 - 12 1 -0.000013561 -0.000009859 -0.000008892 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000189264 RMS 0.000037599 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1780 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 0.000007331 0.000004376 0.000012910 - 2 9 -0.000001405 -0.000001968 0.000009864 - 3 9 -0.000011827 -0.000009520 0.000008809 - 4 6 -0.000008938 -0.000004083 0.000092246 - 5 6 -0.000000067 -0.000003939 -0.000021258 - 6 6 -0.000007209 -0.000028930 0.000053572 - 7 1 0.000027736 0.000034964 -0.000185913 - 8 1 -0.000009565 -0.000002808 -0.000000051 - 9 1 0.000006495 0.000002123 0.000001997 - 10 1 -0.000006798 -0.000005187 0.000009889 - 11 1 -0.000008867 0.000005927 0.000007620 - 12 1 0.000013114 0.000009045 0.000010315 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000185913 RMS 0.000037599 - Final forces over variables, Energy=-4.17386965D+02: - 7.79267745D-08 6.03380950D-08 4.39526535D-08-5.58271960D-06 - -1.68801229D-05-3.13466287D-07 3.00564257D-07-1.55547745D-05 - 4.16122510D-06-9.00377915D-07 2.58569044D-07-3.48078285D-05 - 8.31376214D-06 6.23727787D-06 1.20159775D-05 8.19511912D-06 - -3.11894081D-06 6.29317025D-06 1.30909130D-06-9.75101011D-06 - -2.22463804D-07 2.18718621D-06 7.48651336D-07-5.89648395D-06 - 1.01413969D-06-2.49193377D-08 1.33933825D-06 9.41147256D-07 - 1.57422230D-06-2.99336119D-05 2.50155378D-06-1.73138540D-07 - -1.95729587D-06 4.40495710D-06 1.73026478D-06-5.38925453D-08 - -4.79479344D-06-7.46948576D-06-9.25364309D-06-5.87791538D-06 - -7.41945388D-06-4.00489924D-07 8.83870846D-06 9.55752701D-06 - 7.34470127D-06 - Leave Link 716 at Sun Aug 18 23:29:06 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000022002 RMS 0.000008715 - Search for a saddle point. - Step number 15 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 4 5 6 7 8 - 9 10 11 12 13 - 14 15 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.04915 0.00005 0.00069 0.00346 0.02927 - Eigenvalues --- 0.03288 0.04170 0.05400 0.06112 0.07571 - Eigenvalues --- 0.08333 0.08626 0.08729 0.10154 0.10835 - Eigenvalues --- 0.11444 0.14001 0.18662 0.23713 0.25284 - Eigenvalues --- 0.27405 0.35698 0.35853 0.36028 0.36226 - Eigenvalues --- 0.36370 0.37464 0.38174 0.41248 0.55515 - Eigenvectors required to have negative eigenvalues: - R8 R5 A13 A15 A14 - 1 -0.72935 0.62893 0.09655 0.09625 0.08586 - A18 A17 A16 D6 D5 - 1 -0.07370 -0.07324 -0.07294 0.06553 0.05938 - RFO step: Lambda0=9.626383024D-11 Lambda=-2.58054550D-06. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.01039463 RMS(Int)= 0.00021164 - Iteration 2 RMS(Cart)= 0.00019011 RMS(Int)= 0.00000027 - Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000002 - ITry= 1 IFail=0 DXMaxC= 3.60D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53504 -0.00001 0.00000 -0.00004 -0.00004 2.53499 - R2 2.53948 0.00000 0.00000 0.00000 0.00000 2.53949 - R3 2.53488 0.00001 0.00000 0.00004 0.00004 2.53492 - R4 2.80825 0.00001 0.00000 0.00001 0.00001 2.80826 - R5 2.55375 0.00001 0.00000 0.00010 0.00010 2.55385 - R6 2.04769 -0.00000 0.00000 -0.00002 -0.00002 2.04767 - R7 2.04764 0.00000 0.00000 0.00003 0.00003 2.04767 - R8 2.50203 0.00000 0.00000 0.00004 0.00004 2.50208 - R9 2.04866 0.00001 0.00000 -0.00001 -0.00001 2.04865 - R10 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 - R11 2.04873 -0.00001 0.00000 -0.00001 -0.00001 2.04872 - A1 1.79921 0.00000 0.00000 0.00009 0.00009 1.79929 - A2 1.96906 -0.00001 0.00000 -0.00002 -0.00002 1.96904 - A3 1.96904 0.00001 0.00000 -0.00005 -0.00005 1.96899 - A4 1.85331 0.00001 0.00000 -0.00021 -0.00021 1.85310 - A5 1.85349 -0.00001 0.00000 0.00024 0.00024 1.85373 - A6 1.99960 0.00000 0.00000 -0.00003 -0.00003 1.99957 - A7 1.86222 0.00001 0.00000 0.00000 0.00000 1.86222 - A8 1.86932 -0.00000 0.00000 -0.00000 -0.00000 1.86932 - A9 1.94689 -0.00001 0.00000 0.00004 0.00004 1.94693 - A10 1.86239 -0.00001 0.00000 -0.00001 -0.00001 1.86237 - A11 1.97020 -0.00000 0.00000 -0.00003 -0.00003 1.97017 - A12 1.94684 0.00002 0.00000 -0.00000 -0.00000 1.94684 - A13 1.81718 -0.00001 0.00000 -0.00039 -0.00039 1.81680 - A14 1.83103 -0.00002 0.00000 -0.00024 -0.00024 1.83079 - A15 1.81577 0.00002 0.00000 0.00050 0.00050 1.81627 - A16 1.99307 0.00000 0.00000 -0.00001 -0.00001 1.99306 - A17 1.98656 0.00000 0.00000 0.00002 0.00002 1.98658 - A18 1.99285 0.00000 0.00000 0.00009 0.00009 1.99294 - A19 3.03792 0.00000 0.00000 -0.00047 -0.00047 3.03745 - D1 -1.04808 0.00001 0.00000 0.00311 0.00311 -1.04497 - D2 3.13843 0.00000 0.00000 0.00310 0.00310 3.14152 - D3 1.04157 0.00001 0.00000 0.00314 0.00314 1.04470 - D4 -3.03949 0.00000 0.00000 0.00332 0.00332 -3.03617 - D5 1.14702 -0.00000 0.00000 0.00330 0.00330 1.15032 - D6 -0.94984 0.00000 0.00000 0.00334 0.00334 -0.94650 - D7 0.94352 0.00000 0.00000 0.00342 0.00342 0.94695 - D8 -1.15315 -0.00000 0.00000 0.00341 0.00341 -1.14974 - D9 3.03317 0.00000 0.00000 0.00345 0.00345 3.03662 - D10 0.08214 0.00001 0.00000 -0.07462 -0.07462 0.00752 - D11 2.15596 -0.00000 0.00000 -0.07469 -0.07469 2.08127 - D12 -1.99173 -0.00000 0.00000 -0.07470 -0.07470 -2.06643 - D13 -1.15355 0.00000 0.00000 0.09567 0.09567 -1.05788 - D14 3.03028 0.00002 0.00000 0.09597 0.09597 3.12624 - D15 0.93181 0.00001 0.00000 0.09574 0.09574 1.02755 - Item Value Threshold Converged? - Maximum Force 0.000022 0.000450 YES - RMS Force 0.000009 0.000300 YES - Maximum Displacement 0.035966 0.001800 NO - RMS Displacement 0.010394 0.001200 NO - Predicted change in Energy=-1.350247D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:29:06 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.456409 -0.640323 -1.215629 - 2 9 0 -1.974323 0.431314 -0.125287 - 3 9 0 -0.561446 -0.803154 0.933758 - 4 6 0 0.249679 1.201521 0.041951 - 5 6 0 -0.685039 0.053879 -0.090760 - 6 6 0 2.586239 -0.094264 0.057320 - 7 1 0 1.463527 0.607592 0.056475 - 8 1 0 0.153198 1.714413 0.991575 - 9 1 0 0.241665 1.852294 -0.824405 - 10 1 0 2.490181 -0.744929 0.919109 - 11 1 0 3.376062 0.643460 0.143399 - 12 1 0 2.569785 -0.618754 -0.891361 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.154372 0.000000 - 3 F 2.158104 2.154463 0.000000 - 4 C 2.339328 2.359527 2.339223 0.000000 - 5 C 1.341462 1.343838 1.341424 1.486066 0.000000 - 6 C 3.343095 4.594378 3.343440 2.671856 3.277978 - 7 H 2.619483 3.447161 2.619226 1.351440 2.223648 - 8 H 3.284532 2.723980 2.617671 1.083583 2.152084 - 9 H 2.617919 2.723701 3.284437 1.083579 2.152049 - 10 H 3.640115 4.733509 3.052217 3.094822 3.426361 - 11 H 4.264140 5.361326 4.268645 3.177420 4.110350 - 12 H 3.043594 4.726355 3.629004 3.093116 3.418666 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.324042 0.000000 - 8 H 3.172355 1.953567 0.000000 - 9 H 3.172311 1.954016 1.823354 0.000000 - 10 H 1.084100 1.904592 3.393391 3.852432 0.000000 - 11 H 1.084190 1.914846 3.500456 3.496050 1.820477 - 12 H 1.084138 1.904239 3.850845 3.395689 1.816606 - 11 12 - 11 H 0.000000 - 12 H 1.820438 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.21D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.435000 -0.752232 -1.078762 - 2 9 0 -1.904056 0.396815 -0.000392 - 3 9 0 -0.435296 -0.751500 1.079342 - 4 6 0 0.321391 1.180879 -0.000148 - 5 6 0 -0.612664 0.025053 0.000025 - 6 6 0 2.662676 -0.106442 -0.000038 - 7 1 0 1.537597 0.591615 0.000417 - 8 1 0 0.268204 1.764269 0.911433 - 9 1 0 0.268175 1.763957 -0.911922 - 10 1 0 2.611721 -0.689917 0.912230 - 11 1 0 3.451886 0.636890 -0.008554 - 12 1 0 2.603167 -0.701496 -0.904319 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.2246195 2.0978520 2.0842654 - Leave Link 202 at Sun Aug 18 23:29:06 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 18 primitive shells out of 204 were deleted. - There are 300 symmetry adapted cartesian basis functions of A symmetry. - There are 264 symmetry adapted basis functions of A symmetry. - 264 basis functions, 414 primitive gaussians, 300 cartesian basis functions - 26 alpha electrons 25 beta electrons - nuclear repulsion energy 269.9516060236 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Aug 18 23:29:06 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 264 RedAO= T EigKep= 6.92D-04 NBF= 264 - NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 300 300 300 300 300 MxSgAt= 12 MxSgA2= 12. - Leave Link 302 at Sun Aug 18 23:29:07 2019, MaxMem= 671088640 cpu: 7.0 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Aug 18 23:29:07 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "./Gau-35216.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 1.000000 -0.000629 0.000049 -0.000035 Ang= -0.07 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -417.162343897634 - Leave Link 401 at Sun Aug 18 23:29:08 2019, MaxMem= 671088640 cpu: 18.8 elap: 1.0 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 670899936 LenY= 670809495 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -417.386938462334 - DIIS: error= 1.13D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386938462334 IErMin= 1 ErrMin= 1.13D-03 - ErrMax= 1.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-04 BMatP= 3.18D-04 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.759 Goal= None Shift= 0.000 - Gap= 0.977 Goal= None Shift= 0.000 - GapD= 0.759 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.63D-05 MaxDP=1.20D-03 OVMax= 3.56D-03 - - Cycle 2 Pass 0 IDiag 1: - RMSU= 2.63D-05 CP: 1.00D+00 - E= -417.387024624391 Delta-E= -0.000086162057 Rises=F Damp=F - DIIS: error= 1.48D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.387024624391 IErMin= 2 ErrMin= 1.48D-04 - ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-06 BMatP= 3.18D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 - Coeff-Com: -0.116D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.116D+00 0.112D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=6.05D-06 MaxDP=3.20D-04 DE=-8.62D-05 OVMax= 9.75D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -417.386966481750 Delta-E= 0.000058142640 Rises=F Damp=F - DIIS: error= 3.18D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386966481750 IErMin= 1 ErrMin= 3.18D-05 - ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-06 BMatP= 1.84D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=6.05D-06 MaxDP=3.20D-04 DE= 5.81D-05 OVMax= 2.01D-04 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 5.31D-06 CP: 1.00D+00 - E= -417.386966792888 Delta-E= -0.000000311138 Rises=F Damp=F - DIIS: error= 1.48D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386966792888 IErMin= 2 ErrMin= 1.48D-05 - ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 1.84D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.110D+00 0.890D+00 - Coeff: 0.110D+00 0.890D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=7.96D-07 MaxDP=2.16D-05 DE=-3.11D-07 OVMax= 5.93D-05 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 7.50D-07 CP: 1.00D+00 1.05D+00 - E= -417.386966805206 Delta-E= -0.000000012318 Rises=F Damp=F - DIIS: error= 1.40D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386966805206 IErMin= 3 ErrMin= 1.40D-05 - ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 1.98D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.420D-01 0.482D+00 0.560D+00 - Coeff: -0.420D-01 0.482D+00 0.560D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=3.53D-07 MaxDP=9.75D-06 DE=-1.23D-08 OVMax= 2.72D-05 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 2.64D-07 CP: 1.00D+00 1.07D+00 7.28D-01 - E= -417.386966827043 Delta-E= -0.000000021836 Rises=F Damp=F - DIIS: error= 1.84D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.386966827043 IErMin= 4 ErrMin= 1.84D-06 - ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-10 BMatP= 1.64D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.137D-02-0.803D-01-0.594D-01 0.114D+01 - Coeff: 0.137D-02-0.803D-01-0.594D-01 0.114D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=9.61D-08 MaxDP=3.75D-06 DE=-2.18D-08 OVMax= 1.86D-05 - - Cycle 7 Pass 1 IDiag 1: - RMSU= 4.56D-08 CP: 1.00D+00 1.08D+00 7.95D-01 1.24D+00 - E= -417.386966827427 Delta-E= -0.000000000384 Rises=F Damp=F - DIIS: error= 5.79D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.386966827427 IErMin= 5 ErrMin= 5.79D-07 - ErrMax= 5.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-11 BMatP= 5.25D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.227D-02-0.380D-01-0.398D-01 0.183D+00 0.893D+00 - Coeff: 0.227D-02-0.380D-01-0.398D-01 0.183D+00 0.893D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=2.13D-08 MaxDP=8.78D-07 DE=-3.84D-10 OVMax= 5.14D-06 - - Cycle 8 Pass 1 IDiag 1: - RMSU= 1.36D-08 CP: 1.00D+00 1.08D+00 8.02D-01 1.30D+00 1.15D+00 - E= -417.386966827473 Delta-E= -0.000000000046 Rises=F Damp=F - DIIS: error= 1.89D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -417.386966827473 IErMin= 6 ErrMin= 1.89D-07 - ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-12 BMatP= 4.99D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.250D-03 0.138D-02-0.475D-03-0.731D-01 0.102D+00 0.970D+00 - Coeff: 0.250D-03 0.138D-02-0.475D-03-0.731D-01 0.102D+00 0.970D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=7.76D-09 MaxDP=2.57D-07 DE=-4.63D-11 OVMax= 1.95D-06 - - SCF Done: E(UM062X) = -417.386966827 A.U. after 8 cycles - NFock= 8 Conv=0.78D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - = 0.000000000000E+00 - KE= 4.153985244706D+02 PE=-1.527076952655D+03 EE= 4.243398553334D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7588, after 0.7500 - Leave Link 502 at Sun Aug 18 23:29:44 2019, MaxMem= 671088640 cpu: 723.4 elap: 36.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 7.76D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 45. - PRISM was handed 670532601 working-precision words and 4502 shell-pairs - IPart= 0 NShTot= 4502 NBatch= 66 AvBLen= 68.2 - PrSmSu: NxtVal= 46. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 2. - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - IPart= 18 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 0 NShTot= 270 NBatch= 63 AvBLen= 4.3 - IPart= 17 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 7 NShTot= 233 NBatch= 36 AvBLen= 6.5 - IPart= 14 NShTot= 216 NBatch= 27 AvBLen= 8.0 - IPart= 9 NShTot= 225 NBatch= 32 AvBLen= 7.0 - IPart= 2 NShTot= 260 NBatch= 57 AvBLen= 4.6 - IPart= 3 NShTot= 256 NBatch= 54 AvBLen= 4.7 - IPart= 13 NShTot= 217 NBatch= 28 AvBLen= 7.8 - IPart= 10 NShTot= 221 NBatch= 29 AvBLen= 7.6 - IPart= 5 NShTot= 246 NBatch= 46 AvBLen= 5.3 - IPart= 11 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 12 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 16 NShTot= 210 NBatch= 26 AvBLen= 8.1 - IPart= 8 NShTot= 230 NBatch= 34 AvBLen= 6.8 - IPart= 19 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 15 NShTot= 211 NBatch= 27 AvBLen= 7.8 - IPart= 6 NShTot= 238 NBatch= 40 AvBLen= 6.0 - IPart= 4 NShTot= 251 NBatch= 50 AvBLen= 5.0 - IPart= 1 NShTot= 263 NBatch= 60 AvBLen= 4.4 - PrSmSu: NxtVal= 41. - Entering OneElI... - Calculate potential energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 25. - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - IPart= 16 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 15 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 10 NShTot= 2460 NBatch= 205 AvBLen= 12.0 - IPart= 13 NShTot= 2424 NBatch= 202 AvBLen= 12.0 - IPart= 14 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 8 NShTot= 2520 NBatch= 210 AvBLen= 12.0 - IPart= 6 NShTot= 2604 NBatch= 217 AvBLen= 12.0 - IPart= 4 NShTot= 2760 NBatch= 230 AvBLen= 12.0 - IPart= 12 NShTot= 2436 NBatch= 203 AvBLen= 12.0 - IPart= 1 NShTot= 2952 NBatch= 246 AvBLen= 12.0 - IPart= 11 NShTot= 2448 NBatch= 204 AvBLen= 12.0 - IPart= 9 NShTot= 2508 NBatch= 209 AvBLen= 12.0 - IPart= 19 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 3 NShTot= 2808 NBatch= 234 AvBLen= 12.0 - IPart= 17 NShTot= 2364 NBatch= 197 AvBLen= 12.0 - IPart= 5 NShTot= 2724 NBatch= 227 AvBLen= 12.0 - IPart= 0 NShTot= 3072 NBatch= 256 AvBLen= 12.0 - IPart= 18 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 7 NShTot= 2556 NBatch= 213 AvBLen= 12.0 - IPart= 2 NShTot= 2904 NBatch= 242 AvBLen= 12.0 - PrSmSu: NxtVal= 501. - Force l701 out - I= 0 X= 7.367433412046D-01 Y= 6.186945541716D-01 Z= -5.678161812117D-05 - I= 1 X= 1.479047746143D+00 Y= -1.231345416430D+01 Z= -1.836055389557D+01 - I= 2 X= -2.156533679173D+01 Y= 7.063405150546D+00 Z= -6.703865168775D-03 - I= 3 X= 1.475015965845D+00 Y= -1.230176908717D+01 Z= 1.837077982336D+01 - I= 4 X= 6.114834733560D+00 Y= 7.824791198472D+00 Z= -2.101392548155D-03 - I= 5 X= 2.229666906169D+00 Y= 4.396178192734D+00 Z= -1.433770772120D-03 - I= 6 X= 4.883219202878D+00 Y= 4.444426770331D-01 Z= 9.172978255382D-04 - I= 7 X= 7.750537864346D-01 Y= 5.334937472095D-01 Z= 2.636973341625D-03 - I= 8 X= 3.397496408751D-01 Y= 3.008908029213D+00 Z= 3.327759982268D+00 - I= 9 X= 3.390071686594D-01 Y= 3.008883527437D+00 Z= -3.328814245468D+00 - I= 10 X= 5.798651579070D-01 Y= -1.826937597550D+00 Z= 2.794388938585D+00 - I= 11 X= 2.791837871998D+00 Y= 2.026139771529D+00 Z= -2.472983692968D-02 - I= 12 X= 5.580386112567D-01 Y= -1.864081445153D+00 Z= -2.772146008920D+00 - Leave Link 701 at Sun Aug 18 23:29:44 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Aug 18 23:29:44 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670565423 working-precision words and 4508 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 10163286 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431598 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431598 working-precision words and 4508 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431598 working-precision words and 4508 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431598 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431598 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431598 working-precision words and 4508 shell-pairs - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431598 working-precision words and 4508 shell-pairs - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431598 working-precision words and 4508 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431598 working-precision words and 4508 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431598 working-precision words and 4508 shell-pairs - PrismC was handed 33431598 working-precision words and 4508 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431598 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431598 working-precision words and 4508 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431598 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431598 working-precision words and 4508 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431598 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431598 working-precision words and 4508 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431598 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431598 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431598 working-precision words and 4508 shell-pairs - IPart= 12 NShTot= 383014 NShNF= 383014 NShFF= 0 MinMC= 7 - NShCPU= 383014 NBCPU= 10330 AvBCPU= 37.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 399684 NShNF= 399684 NShFF= 0 MinMC= 7 - NShCPU= 399684 NBCPU= 10384 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 405223 NShNF= 405223 NShFF= 0 MinMC= 7 - NShCPU= 405223 NBCPU= 10466 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 389167 NShNF= 389167 NShFF= 0 MinMC= 7 - NShCPU= 389167 NBCPU= 10059 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 381004 NShNF= 381004 NShFF= 0 MinMC= 7 - NShCPU= 381004 NBCPU= 10007 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 398358 NShNF= 398358 NShFF= 0 MinMC= 7 - NShCPU= 398358 NBCPU= 10165 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 402342 NShNF= 402342 NShFF= 0 MinMC= 7 - NShCPU= 402342 NBCPU= 10830 AvBCPU= 37.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 381655 NShNF= 381655 NShFF= 0 MinMC= 7 - NShCPU= 381655 NBCPU= 10685 AvBCPU= 35.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 383360 NShNF= 383360 NShFF= 0 MinMC= 7 - NShCPU= 383360 NBCPU= 10249 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 408435 NShNF= 408435 NShFF= 0 MinMC= 7 - NShCPU= 408435 NBCPU= 10281 AvBCPU= 39.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 390085 NShNF= 390085 NShFF= 0 MinMC= 7 - NShCPU= 390085 NBCPU= 10692 AvBCPU= 36.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 395468 NShNF= 395468 NShFF= 0 MinMC= 7 - NShCPU= 395468 NBCPU= 10705 AvBCPU= 36.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 403142 NShNF= 403142 NShFF= 0 MinMC= 7 - NShCPU= 403142 NBCPU= 9991 AvBCPU= 40.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 388805 NShNF= 388805 NShFF= 0 MinMC= 7 - NShCPU= 388805 NBCPU= 10740 AvBCPU= 36.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 410397 NShNF= 410397 NShFF= 0 MinMC= 7 - NShCPU= 410397 NBCPU= 10616 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 398127 NShNF= 398127 NShFF= 0 MinMC= 7 - NShCPU= 398127 NBCPU= 10385 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 388274 NShNF= 388274 NShFF= 0 MinMC= 7 - NShCPU= 388274 NBCPU= 10088 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 384878 NShNF= 384878 NShFF= 0 MinMC= 7 - NShCPU= 384878 NBCPU= 10137 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 415392 NShNF= 415392 NShFF= 0 MinMC= 7 - NShCPU= 415392 NBCPU= 10377 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 398614 NShNF= 398614 NShFF= 0 MinMC= 7 - NShCPU= 398614 NBCPU= 10925 AvBCPU= 36.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 10817537 LenVP= 33431599 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.83 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 45150 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 10 11485 of 13772 points in 14 batches and 82 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 19 11450 of 13744 points in 15 batches and 85 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 18 10362 of 11252 points in 11 batches and 66 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 8 14205 of 16842 points in 17 batches and 94 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 16 11495 of 12242 points in 10 batches and 52 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 15 11936 of 12468 points in 9 batches and 53 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 12 11168 of 12032 points in 12 batches and 76 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 3 10678 of 11266 points in 12 batches and 61 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 5 12684 of 14504 points in 14 batches and 92 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 13 12697 of 14174 points in 13 batches and 73 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 0 11663 of 12276 points in 11 batches and 57 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 11 13250 of 13978 points in 11 batches and 68 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 2 12474 of 13022 points in 10 batches and 49 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 14 11396 of 11786 points in 10 batches and 45 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 17 12772 of 13878 points in 10 batches and 49 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 4 13318 of 14476 points in 13 batches and 63 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 7 12323 of 13450 points in 12 batches and 73 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 9 11539 of 12818 points in 14 batches and 79 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 6 12761 of 14146 points in 14 batches and 89 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 1 14666 of 17086 points in 16 batches and 95 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - Force at end of L703 - I= 0 X= 7.367433412046D-01 Y= 6.186945541716D-01 Z= -5.678161812117D-05 - I= 1 X= -6.375481502285D-06 Y= -6.362854085395D-06 Z= -5.852798171446D-06 - I= 2 X= 1.018652501017D-06 Y= 7.225581164505D-07 Z= -1.240614786392D-05 - I= 3 X= 7.595471941624D-06 Y= 7.134459860225D-06 Z= -3.554175091125D-06 - I= 4 X= -3.730859909012D-06 Y= -9.931640997607D-06 Z= -1.502770784044D-05 - I= 5 X= 3.715154313078D-07 Y= 7.847614993395D-06 Z= 1.016368021726D-05 - I= 6 X= 5.212594206050D-06 Y= -5.818952938441D-06 Z= 2.305700263327D-05 - I= 7 X= 2.763914343062D-06 Y= 6.175064614755D-06 Z= 2.472389766300D-05 - I= 8 X= 1.218265958070D-05 Y= -9.548265538228D-07 Z= 2.445353719072D-06 - I= 9 X= -1.296653356397D-05 Y= 2.657731249300D-06 Z= 1.814144710011D-06 - I= 10 X= 3.179120533936D-06 Y= 2.012196605561D-06 Z= -1.116444613913D-05 - I= 11 X= -1.878262145816D-06 Y= 2.314607724596D-06 Z= -4.744050762187D-06 - I= 12 X= -7.372791231641D-06 Y= -5.795958738952D-06 Z= -9.454752926796D-06 - Leave Link 703 at Sun Aug 18 23:29:57 2019, MaxMem= 671088640 cpu: 245.4 elap: 12.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 469 IFX = 514 IFXYZ = 550 - IFFX = 586 IFFFX = 586 IFLen = 45 - IFFLen= 0 IFFFLn= 0 IEDerv= 586 - LEDerv= 1781 IFroze= 2809 ICStrt= 142870 - Dipole = 7.36743341D-01 6.18694554D-01-5.67816181D-05 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 -0.000006375 -0.000006363 -0.000005853 - 2 9 0.000001019 0.000000723 -0.000012406 - 3 9 0.000007595 0.000007134 -0.000003554 - 4 6 -0.000003731 -0.000009932 -0.000015028 - 5 6 0.000000372 0.000007848 0.000010164 - 6 6 0.000005213 -0.000005819 0.000023057 - 7 1 0.000002764 0.000006175 0.000024724 - 8 1 0.000012183 -0.000000955 0.000002445 - 9 1 -0.000012967 0.000002658 0.000001814 - 10 1 0.000003179 0.000002012 -0.000011164 - 11 1 -0.000001878 0.000002315 -0.000004744 - 12 1 -0.000007373 -0.000005796 -0.000009455 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000024724 RMS 0.000008861 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1780 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 0.000006094 0.000005868 0.000006620 - 2 9 -0.000001621 -0.000001655 0.000012252 - 3 9 -0.000007770 -0.000007344 0.000002631 - 4 6 0.000003012 0.000008745 0.000015901 - 5 6 0.000000110 -0.000007053 -0.000010736 - 6 6 -0.000004079 0.000007577 -0.000022773 - 7 1 -0.000001570 -0.000004269 -0.000025226 - 8 1 -0.000012048 0.000001201 -0.000002951 - 9 1 0.000013035 -0.000002580 -0.000001383 - 10 1 -0.000003720 -0.000002836 0.000010813 - 11 1 0.000001642 -0.000002677 0.000004640 - 12 1 0.000006914 0.000005024 0.000010213 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000025226 RMS 0.000008861 - Final forces over variables, Energy=-4.17386967D+02: - -1.24265165D-05 8.21110674D-07 1.15560383D-05 9.58537571D-06 - 8.72807032D-06-6.49960516D-07 4.87966752D-08 2.58129964D-06 - 1.19446722D-05-2.62302953D-06-1.33228276D-05 4.64787267D-06 - -1.19002685D-05 9.38245795D-06 8.07098602D-06-1.01602777D-05 - 4.72656196D-07 9.56997759D-06-3.13196360D-06-8.28206452D-06 - -1.31702813D-05-1.45557260D-06 1.59237036D-05-1.08070224D-05 - -1.85731321D-05 2.20020995D-05 1.92509944D-06 3.16346174D-06 - 8.50064279D-07 3.58498859D-06 7.24935273D-06 1.84220436D-06 - 8.46291586D-06 4.36261886D-07-4.97088648D-06 1.64982501D-06 - 2.12517769D-06-3.28197068D-06 3.33874081D-06 7.59317179D-06 - -2.25896110D-07-7.75693306D-07 3.99598779D-06 1.50430480D-05 - 1.23555631D-05 - Leave Link 716 at Sun Aug 18 23:29:57 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000014620 RMS 0.000006686 - Search for a saddle point. - Step number 16 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 6 7 8 9 10 - 11 12 13 14 15 - 16 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.04915 0.00004 0.00052 0.00345 0.02927 - Eigenvalues --- 0.03288 0.04166 0.05399 0.06111 0.07571 - Eigenvalues --- 0.08333 0.08626 0.08729 0.10153 0.10834 - Eigenvalues --- 0.11444 0.13996 0.18646 0.23713 0.25283 - Eigenvalues --- 0.27405 0.35698 0.35853 0.36028 0.36226 - Eigenvalues --- 0.36369 0.37464 0.38174 0.41247 0.55515 - Eigenvectors required to have negative eigenvalues: - R8 R5 A13 A15 A14 - 1 -0.72935 0.62893 0.09656 0.09625 0.08587 - A18 A17 A16 D6 D5 - 1 -0.07371 -0.07324 -0.07291 0.06558 0.05943 - RFO step: Lambda0=7.665772184D-11 Lambda=-1.08894242D-07. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00370657 RMS(Int)= 0.00001142 - Iteration 2 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000001 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 - ITry= 1 IFail=0 DXMaxC= 1.26D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53499 -0.00001 0.00000 -0.00004 -0.00004 2.53496 - R2 2.53949 0.00000 0.00000 0.00001 0.00001 2.53949 - R3 2.53492 0.00001 0.00000 0.00002 0.00002 2.53495 - R4 2.80826 0.00001 0.00000 0.00003 0.00003 2.80828 - R5 2.55385 -0.00000 0.00000 -0.00002 -0.00002 2.55383 - R6 2.04767 -0.00000 0.00000 -0.00001 -0.00001 2.04767 - R7 2.04767 -0.00000 0.00000 0.00000 0.00000 2.04767 - R8 2.50208 -0.00000 0.00000 0.00003 0.00003 2.50210 - R9 2.04865 0.00001 0.00000 0.00003 0.00003 2.04868 - R10 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 - R11 2.04872 -0.00001 0.00000 -0.00003 -0.00003 2.04869 - A1 1.79929 -0.00000 0.00000 0.00010 0.00010 1.79939 - A2 1.96904 -0.00001 0.00000 -0.00004 -0.00004 1.96899 - A3 1.96899 0.00001 0.00000 0.00001 0.00001 1.96900 - A4 1.85310 0.00001 0.00000 0.00020 0.00020 1.85331 - A5 1.85373 -0.00001 0.00000 -0.00025 -0.00025 1.85349 - A6 1.99957 0.00000 0.00000 -0.00001 -0.00001 1.99956 - A7 1.86222 0.00001 0.00000 0.00006 0.00006 1.86228 - A8 1.86932 -0.00000 0.00000 0.00000 0.00000 1.86932 - A9 1.94693 -0.00001 0.00000 -0.00002 -0.00002 1.94691 - A10 1.86237 -0.00001 0.00000 -0.00006 -0.00006 1.86231 - A11 1.97017 -0.00000 0.00000 -0.00002 -0.00002 1.97015 - A12 1.94684 0.00001 0.00000 0.00004 0.00004 1.94688 - A13 1.81680 -0.00001 0.00000 -0.00025 -0.00025 1.81655 - A14 1.83079 0.00001 0.00000 0.00008 0.00008 1.83087 - A15 1.81627 0.00001 0.00000 0.00024 0.00024 1.81652 - A16 1.99306 -0.00000 0.00000 -0.00008 -0.00008 1.99298 - A17 1.98658 0.00000 0.00000 0.00001 0.00001 1.98658 - A18 1.99294 -0.00000 0.00000 0.00002 0.00002 1.99296 - A19 3.03745 0.00001 0.00000 0.00038 0.00038 3.03782 - D1 -1.04497 0.00001 0.00000 0.00051 0.00051 -1.04446 - D2 3.14152 0.00000 0.00000 0.00046 0.00046 -3.14120 - D3 1.04470 0.00001 0.00000 0.00053 0.00053 1.04523 - D4 -3.03617 -0.00000 0.00000 0.00023 0.00023 -3.03594 - D5 1.15032 -0.00001 0.00000 0.00019 0.00019 1.15051 - D6 -0.94650 -0.00000 0.00000 0.00026 0.00026 -0.94624 - D7 0.94695 -0.00000 0.00000 0.00028 0.00028 0.94723 - D8 -1.14974 -0.00001 0.00000 0.00024 0.00024 -1.14951 - D9 3.03662 -0.00000 0.00000 0.00030 0.00030 3.03692 - D10 0.00752 0.00001 0.00000 -0.00763 -0.00763 -0.00010 - D11 2.08127 -0.00000 0.00000 -0.00754 -0.00754 2.07373 - D12 -2.06643 -0.00000 0.00000 -0.00758 -0.00758 -2.07402 - D13 -1.05788 -0.00000 0.00000 0.01549 0.01549 -1.04239 - D14 3.12624 0.00001 0.00000 0.01566 0.01566 -3.14128 - D15 1.02755 0.00000 0.00000 0.01549 0.01549 1.04305 - Item Value Threshold Converged? - Maximum Force 0.000015 0.000450 YES - RMS Force 0.000007 0.000300 YES - Maximum Displacement 0.012612 0.001800 NO - RMS Displacement 0.003716 0.001200 NO - Predicted change in Energy=-5.440869D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:29:57 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.457338 -0.642167 -1.213507 - 2 9 0 -1.974509 0.431497 -0.124062 - 3 9 0 -0.561464 -0.801698 0.936169 - 4 6 0 0.249749 1.201451 0.040872 - 5 6 0 -0.685295 0.053802 -0.089617 - 6 6 0 2.586434 -0.094161 0.056923 - 7 1 0 1.463553 0.607450 0.055086 - 8 1 0 0.153961 1.715662 0.989849 - 9 1 0 0.241273 1.851044 -0.826367 - 10 1 0 2.486818 -0.749078 0.915101 - 11 1 0 3.375774 0.643222 0.150073 - 12 1 0 2.574162 -0.613975 -0.894372 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.154403 0.000000 - 3 F 2.158100 2.154426 0.000000 - 4 C 2.339308 2.359524 2.339279 0.000000 - 5 C 1.341441 1.343842 1.341436 1.486080 0.000000 - 6 C 3.343479 4.594700 3.344091 2.671884 3.278350 - 7 H 2.619292 3.447220 2.619675 1.351429 2.223739 - 8 H 3.284481 2.724016 2.617597 1.083580 2.152064 - 9 H 2.618021 2.723607 3.284503 1.083581 2.152071 - 10 H 3.634619 4.730439 3.048809 3.094078 3.422919 - 11 H 4.266652 5.361483 4.267034 3.177353 4.110614 - 12 H 3.048382 4.730412 3.635694 3.094083 3.423101 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.324055 0.000000 - 8 H 3.172181 1.953701 0.000000 - 9 H 3.172350 1.953831 1.823347 0.000000 - 10 H 1.084117 1.904433 3.394518 3.851729 0.000000 - 11 H 1.084189 1.914913 3.497918 3.498195 1.820442 - 12 H 1.084121 1.904416 3.851606 3.394601 1.816610 - 11 12 - 11 H 0.000000 - 12 H 1.820437 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.32D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.435094 -0.752271 -1.078745 - 2 9 0 -1.904042 0.397092 -0.000503 - 3 9 0 -0.435685 -0.751553 1.079355 - 4 6 0 0.321564 1.180694 -0.000100 - 5 6 0 -0.612729 0.025043 0.000001 - 6 6 0 2.662984 -0.106441 -0.000012 - 7 1 0 1.537702 0.591314 -0.000067 - 8 1 0 0.268534 1.763947 0.911574 - 9 1 0 0.268368 1.763936 -0.911772 - 10 1 0 2.607807 -0.695837 0.908217 - 11 1 0 3.452067 0.637073 0.000150 - 12 1 0 2.607997 -0.695625 -0.908393 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.2246152 2.0975483 2.0839621 - Leave Link 202 at Sun Aug 18 23:29:57 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 18 primitive shells out of 204 were deleted. - There are 300 symmetry adapted cartesian basis functions of A symmetry. - There are 264 symmetry adapted basis functions of A symmetry. - 264 basis functions, 414 primitive gaussians, 300 cartesian basis functions - 26 alpha electrons 25 beta electrons - nuclear repulsion energy 269.9454608546 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Aug 18 23:29:57 2019, MaxMem= 671088640 cpu: 1.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 264 RedAO= T EigKep= 6.92D-04 NBF= 264 - NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 300 300 300 300 300 MxSgAt= 12 MxSgA2= 12. - Leave Link 302 at Sun Aug 18 23:29:57 2019, MaxMem= 671088640 cpu: 6.6 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Aug 18 23:29:58 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "./Gau-35216.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 1.000000 -0.000213 0.000080 0.000035 Ang= -0.03 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - Leave Link 401 at Sun Aug 18 23:29:58 2019, MaxMem= 671088640 cpu: 5.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 670899936 LenY= 670809495 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -417.386955536394 - DIIS: error= 4.18D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386955536394 IErMin= 1 ErrMin= 4.18D-04 - ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-05 BMatP= 4.04D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.759 Goal= None Shift= 0.000 - Gap= 0.977 Goal= None Shift= 0.000 - RMSDP=8.42D-06 MaxDP=4.25D-04 OVMax= 1.26D-03 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 8.42D-06 CP: 1.00D+00 - E= -417.386966452455 Delta-E= -0.000010916061 Rises=F Damp=F - DIIS: error= 5.15D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386966452455 IErMin= 2 ErrMin= 5.15D-05 - ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-07 BMatP= 4.04D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.117D+00 0.112D+01 - Coeff: -0.117D+00 0.112D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=2.05D-06 MaxDP=1.16D-04 DE=-1.09D-05 OVMax= 3.27D-04 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 9.32D-07 CP: 1.00D+00 1.22D+00 - E= -417.386966874652 Delta-E= -0.000000422197 Rises=F Damp=F - DIIS: error= 9.57D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386966874652 IErMin= 3 ErrMin= 9.57D-06 - ErrMax= 9.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 7.54D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.300D-02-0.113D+00 0.111D+01 - Coeff: 0.300D-02-0.113D+00 0.111D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=4.50D-07 MaxDP=1.74D-05 DE=-4.22D-07 OVMax= 5.70D-05 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 2.34D-07 CP: 1.00D+00 1.25D+00 1.29D+00 - E= -417.386966882730 Delta-E= -0.000000008078 Rises=F Damp=F - DIIS: error= 4.53D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.386966882730 IErMin= 4 ErrMin= 4.53D-06 - ErrMax= 4.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 2.06D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.704D-02-0.114D+00 0.601D+00 0.506D+00 - Coeff: 0.704D-02-0.114D+00 0.601D+00 0.506D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.11D-07 MaxDP=3.17D-06 DE=-8.08D-09 OVMax= 9.40D-06 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 6.68D-08 CP: 1.00D+00 1.25D+00 1.33D+00 6.87D-01 - E= -417.386966884996 Delta-E= -0.000000002266 Rises=F Damp=F - DIIS: error= 4.68D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.386966884996 IErMin= 5 ErrMin= 4.68D-07 - ErrMax= 4.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 1.71D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.129D-04 0.216D-02-0.332D-01 0.656D-02 0.102D+01 - Coeff: -0.129D-04 0.216D-02-0.332D-01 0.656D-02 0.102D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=2.91D-08 MaxDP=1.25D-06 DE=-2.27D-09 OVMax= 4.00D-06 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 1.19D-08 CP: 1.00D+00 1.25D+00 1.36D+00 7.44D-01 1.15D+00 - E= -417.386966885019 Delta-E= -0.000000000023 Rises=F Damp=F - DIIS: error= 1.49D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -417.386966885019 IErMin= 6 ErrMin= 1.49D-07 - ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-12 BMatP= 4.94D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.352D-03 0.611D-02-0.372D-01-0.243D-01 0.233D+00 0.822D+00 - Coeff: -0.352D-03 0.611D-02-0.372D-01-0.243D-01 0.233D+00 0.822D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=6.77D-09 MaxDP=2.88D-07 DE=-2.34D-11 OVMax= 1.19D-06 - - SCF Done: E(UM062X) = -417.386966885 A.U. after 6 cycles - NFock= 6 Conv=0.68D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - = 0.000000000000E+00 - KE= 4.153984983478D+02 PE=-1.527064644538D+03 EE= 4.243337184511D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7588, after 0.7500 - Leave Link 502 at Sun Aug 18 23:30:29 2019, MaxMem= 671088640 cpu: 622.9 elap: 31.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.77D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 45. - PRISM was handed 670532601 working-precision words and 4502 shell-pairs - IPart= 0 NShTot= 4502 NBatch= 66 AvBLen= 68.2 - PrSmSu: NxtVal= 46. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 2. - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - IPart= 0 NShTot= 270 NBatch= 63 AvBLen= 4.3 - IPart= 4 NShTot= 251 NBatch= 50 AvBLen= 5.0 - IPart= 3 NShTot= 256 NBatch= 54 AvBLen= 4.7 - IPart= 19 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 5 NShTot= 246 NBatch= 46 AvBLen= 5.3 - IPart= 10 NShTot= 221 NBatch= 29 AvBLen= 7.6 - IPart= 7 NShTot= 233 NBatch= 36 AvBLen= 6.5 - IPart= 9 NShTot= 225 NBatch= 32 AvBLen= 7.0 - IPart= 14 NShTot= 216 NBatch= 27 AvBLen= 8.0 - IPart= 15 NShTot= 211 NBatch= 27 AvBLen= 7.8 - IPart= 17 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 12 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 11 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 16 NShTot= 210 NBatch= 26 AvBLen= 8.1 - IPart= 8 NShTot= 230 NBatch= 34 AvBLen= 6.8 - IPart= 1 NShTot= 263 NBatch= 60 AvBLen= 4.4 - IPart= 18 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 6 NShTot= 238 NBatch= 40 AvBLen= 6.0 - IPart= 2 NShTot= 260 NBatch= 57 AvBLen= 4.6 - IPart= 13 NShTot= 217 NBatch= 28 AvBLen= 7.8 - PrSmSu: NxtVal= 41. - Entering OneElI... - Calculate potential energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 25. - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - IPart= 13 NShTot= 2424 NBatch= 202 AvBLen= 12.0 - IPart= 18 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 11 NShTot= 2448 NBatch= 204 AvBLen= 12.0 - IPart= 12 NShTot= 2436 NBatch= 203 AvBLen= 12.0 - IPart= 0 NShTot= 3060 NBatch= 255 AvBLen= 12.0 - IPart= 6 NShTot= 2604 NBatch= 217 AvBLen= 12.0 - IPart= 7 NShTot= 2568 NBatch= 214 AvBLen= 12.0 - IPart= 19 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 9 NShTot= 2508 NBatch= 209 AvBLen= 12.0 - IPart= 15 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 8 NShTot= 2520 NBatch= 210 AvBLen= 12.0 - IPart= 17 NShTot= 2364 NBatch= 197 AvBLen= 12.0 - IPart= 10 NShTot= 2460 NBatch= 205 AvBLen= 12.0 - IPart= 14 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 1 NShTot= 2952 NBatch= 246 AvBLen= 12.0 - IPart= 2 NShTot= 2904 NBatch= 242 AvBLen= 12.0 - IPart= 5 NShTot= 2724 NBatch= 227 AvBLen= 12.0 - IPart= 16 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 3 NShTot= 2808 NBatch= 234 AvBLen= 12.0 - IPart= 4 NShTot= 2760 NBatch= 230 AvBLen= 12.0 - PrSmSu: NxtVal= 501. - Force l701 out - I= 0 X= 7.369410388315D-01 Y= 6.186077163840D-01 Z= -4.190510576030D-05 - I= 1 X= 1.479487255487D+00 Y= -1.231438429178D+01 Z= -1.836046533552D+01 - I= 2 X= -2.156351662638D+01 Y= 7.067850805603D+00 Z= -8.332413612720D-03 - I= 3 X= 1.470584259025D+00 Y= -1.230220206322D+01 Z= 1.837029859938D+01 - I= 4 X= 6.116529277860D+00 Y= 7.823161462905D+00 Z= -1.154254519348D-03 - I= 5 X= 2.230899031472D+00 Y= 4.395432594036D+00 Z= -4.610840264965D-04 - I= 6 X= 4.881489138558D+00 Y= 4.443601620021D-01 Z= 2.342357365256D-04 - I= 7 X= 7.748070414605D-01 Y= 5.326833158414D-01 Z= -5.897263150778D-05 - I= 8 X= 3.403306166244D-01 Y= 3.008569532084D+00 Z= 3.328196866820D+00 - I= 9 X= 3.393411725411D-01 Y= 3.008887215256D+00 Z= -3.328283958468D+00 - I= 10 X= 5.690275823500D-01 Y= -1.845819395452D+00 Z= 2.783016141134D+00 - I= 11 X= 2.791516808707D+00 Y= 2.026521471604D+00 Z= 4.207945499904D-04 - I= 12 X= 5.695044422956D-01 Y= -1.845060808880D+00 Z= -2.783410618844D+00 - Leave Link 701 at Sun Aug 18 23:30:29 2019, MaxMem= 671088640 cpu: 5.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Aug 18 23:30:29 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670565409 working-precision words and 4508 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 10163286 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - IPart= 17 NShTot= 408228 NShNF= 408228 NShFF= 0 MinMC= 7 - NShCPU= 408228 NBCPU= 10632 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 376224 NShNF= 376224 NShFF= 0 MinMC= 7 - NShCPU= 376224 NBCPU= 10470 AvBCPU= 35.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 399713 NShNF= 399713 NShFF= 0 MinMC= 7 - NShCPU= 399713 NBCPU= 10405 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 367902 NShNF= 367902 NShFF= 0 MinMC= 7 - NShCPU= 367902 NBCPU= 9900 AvBCPU= 37.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 396814 NShNF= 396814 NShFF= 0 MinMC= 7 - NShCPU= 396814 NBCPU= 9931 AvBCPU= 40.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 416587 NShNF= 416587 NShFF= 0 MinMC= 7 - NShCPU= 416587 NBCPU= 10741 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 404204 NShNF= 404204 NShFF= 0 MinMC= 7 - NShCPU= 404204 NBCPU= 10454 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 378379 NShNF= 378379 NShFF= 0 MinMC= 7 - NShCPU= 378379 NBCPU= 10420 AvBCPU= 36.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 373740 NShNF= 373740 NShFF= 0 MinMC= 7 - NShCPU= 373740 NBCPU= 10220 AvBCPU= 36.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 397886 NShNF= 397886 NShFF= 0 MinMC= 7 - NShCPU= 397886 NBCPU= 10560 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 401769 NShNF= 401769 NShFF= 0 MinMC= 7 - NShCPU= 401769 NBCPU= 10457 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 394885 NShNF= 394885 NShFF= 0 MinMC= 7 - NShCPU= 394885 NBCPU= 10420 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 390061 NShNF= 390061 NShFF= 0 MinMC= 7 - NShCPU= 390061 NBCPU= 10463 AvBCPU= 37.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 397296 NShNF= 397296 NShFF= 0 MinMC= 7 - NShCPU= 397296 NBCPU= 10459 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 394623 NShNF= 394623 NShFF= 0 MinMC= 7 - NShCPU= 394623 NBCPU= 10342 AvBCPU= 38.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 386497 NShNF= 386497 NShFF= 0 MinMC= 7 - NShCPU= 386497 NBCPU= 10248 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 403537 NShNF= 403537 NShFF= 0 MinMC= 7 - NShCPU= 403537 NBCPU= 10257 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 408102 NShNF= 408102 NShFF= 0 MinMC= 7 - NShCPU= 408102 NBCPU= 10621 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 396334 NShNF= 396334 NShFF= 0 MinMC= 7 - NShCPU= 396334 NBCPU= 10504 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 412196 NShNF= 412196 NShFF= 0 MinMC= 7 - NShCPU= 412196 NBCPU= 10614 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 10816513 LenVP= 33431591 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.83 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 45150 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 0 11502 of 12276 points in 11 batches and 58 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 14 10454 of 11898 points in 14 batches and 75 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 18 11001 of 11582 points in 10 batches and 59 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 13 9927 of 10704 points in 12 batches and 68 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 11 14800 of 16100 points in 11 batches and 69 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 9 12588 of 14046 points in 13 batches and 84 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 3 11169 of 12270 points in 11 batches and 82 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 10 10217 of 10648 points in 11 batches and 51 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 15 11717 of 12558 points in 11 batches and 60 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 12 11029 of 11406 points in 11 batches and 57 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 7 15040 of 18106 points in 17 batches and 85 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 1 11557 of 12650 points in 13 batches and 93 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 6 15261 of 17938 points in 16 batches and 68 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 2 10465 of 11006 points in 10 batches and 46 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 5 12666 of 14692 points in 15 batches and 86 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 19 11282 of 11884 points in 10 batches and 55 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 16 11894 of 13162 points in 12 batches and 69 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 17 12273 of 13240 points in 11 batches and 50 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 4 13815 of 15066 points in 14 batches and 70 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 8 15662 of 17980 points in 15 batches and 110 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - Force at end of L703 - I= 0 X= 7.369410388315D-01 Y= 6.186077163840D-01 Z= -4.190510576030D-05 - I= 1 X= -2.562549093144D-06 Y= -1.020832163690D-06 Z= 5.119819554977D-07 - I= 2 X= 2.351095673703D-07 Y= 9.150418316395D-07 Z= -2.785381520026D-06 - I= 3 X= -9.814379737794D-07 Y= 1.934895404787D-06 Z= 7.761988172206D-07 - I= 4 X= 4.469904197890D-07 Y= -1.824130697159D-06 Z= -3.158547621271D-06 - I= 5 X= -1.638146930993D-06 Y= 1.581928295025D-06 Z= -1.918919211447D-07 - I= 6 X= 4.487670214104D-06 Y= 1.344679599335D-07 Z= 4.744833415633D-06 - I= 7 X= 3.366567243868D-07 Y= -2.393469517026D-07 Z= 2.342560820610D-06 - I= 8 X= 3.329162777954D-06 Y= -1.510269707516D-06 Z= 8.035078611357D-07 - I= 9 X= -4.198711981818D-06 Y= 2.252131848568D-06 Z= 1.141158560092D-06 - I= 10 X= -2.820388138591D-07 Y= 5.241639233766D-08 Z= -2.163467184513D-06 - I= 11 X= 1.326998734008D-06 Y= -1.476377483378D-06 Z= -1.017737723161D-06 - I= 12 X= -4.997036024967D-07 Y= -7.999247897406D-07 Z= -1.003215557738D-06 - Leave Link 703 at Sun Aug 18 23:30:42 2019, MaxMem= 671088640 cpu: 245.4 elap: 12.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 469 IFX = 514 IFXYZ = 550 - IFFX = 586 IFFFX = 586 IFLen = 45 - IFFLen= 0 IFFFLn= 0 IEDerv= 586 - LEDerv= 1781 IFroze= 2809 ICStrt= 142870 - Dipole = 7.36941039D-01 6.18607716D-01-4.19051058D-05 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 -0.000002563 -0.000001021 0.000000512 - 2 9 0.000000235 0.000000915 -0.000002785 - 3 9 -0.000000981 0.000001935 0.000000776 - 4 6 0.000000447 -0.000001824 -0.000003159 - 5 6 -0.000001638 0.000001582 -0.000000192 - 6 6 0.000004488 0.000000134 0.000004745 - 7 1 0.000000337 -0.000000239 0.000002343 - 8 1 0.000003329 -0.000001510 0.000000804 - 9 1 -0.000004199 0.000002252 0.000001141 - 10 1 -0.000000282 0.000000052 -0.000002163 - 11 1 0.000001327 -0.000001476 -0.000001018 - 12 1 -0.000000500 -0.000000800 -0.000001003 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000004745 RMS 0.000001962 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1780 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 0.000002586 0.000001043 -0.000000312 - 2 9 -0.000000370 -0.000001118 0.000002695 - 3 9 0.000001014 -0.000001877 -0.000000870 - 4 6 -0.000000595 0.000001587 0.000003261 - 5 6 0.000001625 -0.000001600 0.000000152 - 6 6 -0.000004255 0.000000241 -0.000004950 - 7 1 -0.000000224 0.000000414 -0.000002332 - 8 1 -0.000003284 0.000001583 -0.000000847 - 9 1 0.000004245 -0.000002183 -0.000001104 - 10 1 0.000000178 -0.000000214 0.000002165 - 11 1 -0.000001372 0.000001404 0.000001060 - 12 1 0.000000452 0.000000721 0.000001083 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000004950 RMS 0.000001962 - Final forces over variables, Energy=-4.17386967D+02: - -7.91812303D-06 9.96143147D-07 5.75338792D-06 7.57653292D-06 - -1.45322109D-06-9.84810226D-07-3.33825370D-07-2.27532065D-06 - 1.09792671D-05-7.70529884D-07-1.11475875D-05-8.85108162D-07 - -9.14210738D-06 1.01967058D-05 1.02035035D-05-1.06120577D-05 - 1.20909639D-08 9.90158232D-06-1.28365908D-06-1.15469843D-05 - -1.13165980D-05-5.94151361D-07 1.46197730D-05-1.05739152D-05 - 5.17007460D-06 1.21944583D-05-4.15838312D-06 7.57583482D-07 - -1.95156662D-06 6.41854732D-06 5.12914939D-06 1.03068879D-06 - 5.58707155D-06-2.27895265D-06-6.37741326D-06-1.82103049D-06 - -3.28799722D-06-7.38645782D-06-2.83007506D-06 6.20397007D-06 - -1.47150797D-07-3.44741431D-07-3.86143449D-08 7.14758007D-06 - 1.50806281D-06 - Leave Link 716 at Sun Aug 18 23:30:42 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000010322 RMS 0.000002696 - Search for a saddle point. - Step number 17 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 6 7 8 9 10 - 11 12 13 14 15 - 16 17 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.04915 0.00002 0.00047 0.00345 0.02926 - Eigenvalues --- 0.03288 0.04165 0.05399 0.06111 0.07571 - Eigenvalues --- 0.08333 0.08626 0.08729 0.10153 0.10834 - Eigenvalues --- 0.11444 0.13994 0.18638 0.23713 0.25282 - Eigenvalues --- 0.27405 0.35698 0.35853 0.36028 0.36226 - Eigenvalues --- 0.36369 0.37464 0.38174 0.41247 0.55515 - Eigenvectors required to have negative eigenvalues: - R8 R5 A13 A15 A14 - 1 -0.72935 0.62893 0.09656 0.09625 0.08587 - A18 A17 A16 D6 D5 - 1 -0.07373 -0.07324 -0.07291 0.06560 0.05946 - RFO step: Lambda0=2.208750544D-12 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00078088 RMS(Int)= 0.00000080 - Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.16D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53495 - R2 2.53949 0.00000 0.00000 -0.00000 -0.00000 2.53949 - R3 2.53495 0.00000 0.00000 0.00001 0.00001 2.53495 - R4 2.80828 -0.00000 0.00000 0.00000 0.00000 2.80828 - R5 2.55383 -0.00001 0.00000 -0.00002 -0.00002 2.55381 - R6 2.04767 0.00000 0.00000 -0.00000 -0.00000 2.04767 - R7 2.04767 -0.00000 0.00000 -0.00000 -0.00000 2.04767 - R8 2.50210 -0.00000 0.00000 -0.00001 -0.00001 2.50209 - R9 2.04868 0.00000 0.00000 0.00000 0.00000 2.04869 - R10 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 - R11 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 - A1 1.79939 -0.00001 0.00000 -0.00005 -0.00005 1.79934 - A2 1.96899 0.00000 0.00000 0.00000 0.00000 1.96900 - A3 1.96900 0.00000 0.00000 0.00002 0.00002 1.96902 - A4 1.85331 0.00001 0.00000 0.00007 0.00007 1.85338 - A5 1.85349 0.00000 0.00000 -0.00005 -0.00005 1.85343 - A6 1.99956 -0.00000 0.00000 0.00001 0.00001 1.99957 - A7 1.86228 0.00000 0.00000 0.00002 0.00002 1.86229 - A8 1.86932 0.00000 0.00000 -0.00000 -0.00000 1.86932 - A9 1.94691 -0.00000 0.00000 -0.00001 -0.00001 1.94690 - A10 1.86231 -0.00000 0.00000 -0.00001 -0.00001 1.86230 - A11 1.97015 0.00000 0.00000 0.00001 0.00001 1.97016 - A12 1.94688 0.00000 0.00000 0.00000 0.00000 1.94689 - A13 1.81655 -0.00000 0.00000 0.00001 0.00001 1.81656 - A14 1.83087 -0.00000 0.00000 -0.00005 -0.00005 1.83082 - A15 1.81652 0.00000 0.00000 0.00002 0.00002 1.81654 - A16 1.99298 -0.00000 0.00000 -0.00001 -0.00001 1.99297 - A17 1.98658 0.00000 0.00000 0.00001 0.00001 1.98659 - A18 1.99296 0.00000 0.00000 0.00001 0.00001 1.99297 - A19 3.03782 -0.00001 0.00000 -0.00006 -0.00006 3.03776 - D1 -1.04446 0.00000 0.00000 -0.00029 -0.00029 -1.04476 - D2 -3.14120 0.00000 0.00000 -0.00031 -0.00031 -3.14151 - D3 1.04523 0.00000 0.00000 -0.00030 -0.00030 1.04493 - D4 -3.03594 0.00000 0.00000 -0.00035 -0.00035 -3.03628 - D5 1.15051 -0.00000 0.00000 -0.00036 -0.00036 1.15015 - D6 -0.94624 -0.00000 0.00000 -0.00036 -0.00036 -0.94660 - D7 0.94723 -0.00000 0.00000 -0.00038 -0.00038 0.94685 - D8 -1.14951 -0.00000 0.00000 -0.00040 -0.00040 -1.14990 - D9 3.03692 -0.00000 0.00000 -0.00039 -0.00039 3.03653 - D10 -0.00010 0.00000 0.00000 -0.00331 -0.00331 -0.00341 - D11 2.07373 -0.00000 0.00000 -0.00330 -0.00330 2.07042 - D12 -2.07402 0.00000 0.00000 -0.00328 -0.00328 -2.07730 - D13 -1.04239 -0.00000 0.00000 0.00174 0.00174 -1.04065 - D14 -3.14128 0.00000 0.00000 0.00177 0.00177 -3.13951 - D15 1.04305 0.00000 0.00000 0.00177 0.00177 1.04481 - Item Value Threshold Converged? - Maximum Force 0.000010 0.000450 YES - RMS Force 0.000003 0.000300 YES - Maximum Displacement 0.002162 0.001800 NO - RMS Displacement 0.000781 0.001200 YES - Predicted change in Energy=-2.769037D-09 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:30:42 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.457450 -0.641551 -1.214152 - 2 9 0 -1.974486 0.431401 -0.123799 - 3 9 0 -0.561078 -0.802194 0.935464 - 4 6 0 0.249744 1.201488 0.040993 - 5 6 0 -0.685226 0.053820 -0.089859 - 6 6 0 2.586365 -0.094199 0.057061 - 7 1 0 1.463545 0.607502 0.055010 - 8 1 0 0.153890 1.715426 0.990111 - 9 1 0 0.241299 1.851318 -0.826068 - 10 1 0 2.487169 -0.748105 0.916061 - 11 1 0 3.375778 0.643263 0.148944 - 12 1 0 2.573568 -0.615119 -0.893619 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.154413 0.000000 - 3 F 2.158100 2.154418 0.000000 - 4 C 2.339296 2.359531 2.339284 0.000000 - 5 C 1.341439 1.343841 1.341439 1.486080 0.000000 - 6 C 3.343709 4.594597 3.343538 2.671865 3.278232 - 7 H 2.619376 3.447179 2.619454 1.351418 2.223684 - 8 H 3.284487 2.723876 2.617742 1.083580 2.152066 - 9 H 2.617873 2.723794 3.284499 1.083580 2.152082 - 10 H 3.635925 4.730635 3.048789 3.093983 3.423310 - 11 H 4.266429 5.361399 4.266942 3.177319 4.110502 - 12 H 3.048034 4.729970 3.634081 3.094143 3.422462 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.324051 0.000000 - 8 H 3.172106 1.953741 0.000000 - 9 H 3.172426 1.953782 1.823352 0.000000 - 10 H 1.084119 1.904438 3.393915 3.851747 0.000000 - 11 H 1.084189 1.914872 3.498236 3.497857 1.820439 - 12 H 1.084119 1.904429 3.851586 3.395196 1.816615 - 11 12 - 11 H 0.000000 - 12 H 1.820441 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.87D-04 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.435406 -0.751875 -1.079083 - 2 9 0 -1.904046 0.397012 0.000106 - 3 9 0 -0.435231 -0.751921 1.079017 - 4 6 0 0.321520 1.180750 -0.000041 - 5 6 0 -0.612710 0.025046 -0.000003 - 6 6 0 2.662884 -0.106446 -0.000007 - 7 1 0 1.537649 0.591377 -0.000260 - 8 1 0 0.268540 1.763887 0.911709 - 9 1 0 0.268246 1.764093 -0.911643 - 10 1 0 2.608277 -0.694625 0.909046 - 11 1 0 3.451976 0.637058 -0.001334 - 12 1 0 2.607300 -0.696835 -0.907568 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.2246172 2.0976432 2.0840563 - Leave Link 202 at Sun Aug 18 23:30:42 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 18 primitive shells out of 204 were deleted. - There are 300 symmetry adapted cartesian basis functions of A symmetry. - There are 264 symmetry adapted basis functions of A symmetry. - 264 basis functions, 414 primitive gaussians, 300 cartesian basis functions - 26 alpha electrons 25 beta electrons - nuclear repulsion energy 269.9473630652 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Aug 18 23:30:42 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 264 RedAO= T EigKep= 6.92D-04 NBF= 264 - NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 300 300 300 300 300 MxSgAt= 12 MxSgA2= 12. - Leave Link 302 at Sun Aug 18 23:30:42 2019, MaxMem= 671088640 cpu: 6.6 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Aug 18 23:30:43 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "./Gau-35216.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 1.000000 -0.000104 -0.000064 -0.000010 Ang= -0.01 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - Leave Link 401 at Sun Aug 18 23:30:43 2019, MaxMem= 671088640 cpu: 5.9 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 670899936 LenY= 670809495 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -417.386966306335 - DIIS: error= 8.60D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386966306335 IErMin= 1 ErrMin= 8.60D-05 - ErrMax= 8.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 2.00D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.759 Goal= None Shift= 0.000 - Gap= 0.977 Goal= None Shift= 0.000 - RMSDP=2.06D-06 MaxDP=8.08D-05 OVMax= 2.69D-04 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 2.06D-06 CP: 1.00D+00 - E= -417.386966863270 Delta-E= -0.000000556935 Rises=F Damp=F - DIIS: error= 1.14D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386966863270 IErMin= 2 ErrMin= 1.14D-05 - ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-08 BMatP= 2.00D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.123D+00 0.112D+01 - Coeff: -0.123D+00 0.112D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=4.82D-07 MaxDP=2.32D-05 DE=-5.57D-07 OVMax= 7.49D-05 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 2.21D-07 CP: 1.00D+00 1.21D+00 - E= -417.386966885885 Delta-E= -0.000000022615 Rises=F Damp=F - DIIS: error= 1.80D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386966885885 IErMin= 3 ErrMin= 1.80D-06 - ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-10 BMatP= 4.03D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.107D-01-0.185D+00 0.117D+01 - Coeff: 0.107D-01-0.185D+00 0.117D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.04D-07 MaxDP=3.95D-06 DE=-2.26D-08 OVMax= 1.63D-05 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 4.42D-08 CP: 1.00D+00 1.24D+00 1.33D+00 - E= -417.386966886412 Delta-E= -0.000000000527 Rises=F Damp=F - DIIS: error= 5.52D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.386966886412 IErMin= 4 ErrMin= 5.52D-07 - ErrMax= 5.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-10 BMatP= 8.23D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.734D-02-0.111D+00 0.576D+00 0.527D+00 - Coeff: 0.734D-02-0.111D+00 0.576D+00 0.527D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.79D-08 MaxDP=5.07D-07 DE=-5.27D-10 OVMax= 1.87D-06 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.61D-08 CP: 1.00D+00 1.24D+00 1.35D+00 8.89D-01 - E= -417.386966886458 Delta-E= -0.000000000046 Rises=F Damp=F - DIIS: error= 2.71D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.386966886458 IErMin= 5 ErrMin= 2.71D-07 - ErrMax= 2.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-12 BMatP= 2.95D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.137D-02 0.238D-01-0.158D+00 0.226D-01 0.111D+01 - Coeff: -0.137D-02 0.238D-01-0.158D+00 0.226D-01 0.111D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.02D-08 MaxDP=3.62D-07 DE=-4.62D-11 OVMax= 2.28D-06 - - Cycle 6 Pass 1 IDiag 1: - RMSU= 3.54D-09 CP: 1.00D+00 1.24D+00 1.38D+00 1.04D+00 1.26D+00 - E= -417.386966886471 Delta-E= -0.000000000013 Rises=F Damp=F - DIIS: error= 6.11D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -417.386966886471 IErMin= 6 ErrMin= 6.11D-08 - ErrMax= 6.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-13 BMatP= 8.26D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.661D-03 0.108D-01-0.653D-01-0.143D-01 0.290D+00 0.780D+00 - Coeff: -0.661D-03 0.108D-01-0.653D-01-0.143D-01 0.290D+00 0.780D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.74D-09 MaxDP=5.55D-08 DE=-1.27D-11 OVMax= 4.25D-07 - - SCF Done: E(UM062X) = -417.386966886 A.U. after 6 cycles - NFock= 6 Conv=0.17D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - = 0.000000000000E+00 - KE= 4.153985137869D+02 PE=-1.527068460003D+03 EE= 4.243356162645D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7588, after 0.7500 - Leave Link 502 at Sun Aug 18 23:31:14 2019, MaxMem= 671088640 cpu: 618.4 elap: 31.0 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 1.74D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 45. - PRISM was handed 670532615 working-precision words and 4502 shell-pairs - IPart= 0 NShTot= 4502 NBatch= 66 AvBLen= 68.2 - PrSmSu: NxtVal= 46. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 2. - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - IPart= 8 NShTot= 230 NBatch= 34 AvBLen= 6.8 - IPart= 0 NShTot= 270 NBatch= 63 AvBLen= 4.3 - IPart= 14 NShTot= 216 NBatch= 27 AvBLen= 8.0 - IPart= 6 NShTot= 238 NBatch= 40 AvBLen= 6.0 - IPart= 13 NShTot= 217 NBatch= 28 AvBLen= 7.8 - IPart= 16 NShTot= 210 NBatch= 26 AvBLen= 8.1 - IPart= 5 NShTot= 246 NBatch= 46 AvBLen= 5.3 - IPart= 18 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 12 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 19 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 3 NShTot= 256 NBatch= 54 AvBLen= 4.7 - IPart= 10 NShTot= 221 NBatch= 29 AvBLen= 7.6 - IPart= 15 NShTot= 211 NBatch= 27 AvBLen= 7.8 - IPart= 1 NShTot= 263 NBatch= 60 AvBLen= 4.4 - IPart= 4 NShTot= 251 NBatch= 50 AvBLen= 5.0 - IPart= 11 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 7 NShTot= 233 NBatch= 36 AvBLen= 6.5 - IPart= 9 NShTot= 225 NBatch= 32 AvBLen= 7.0 - IPart= 17 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 2 NShTot= 260 NBatch= 57 AvBLen= 4.6 - PrSmSu: NxtVal= 41. - Entering OneElI... - Calculate potential energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 25. - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - PRISM was handed 33439974 working-precision words and 4280 shell-pairs - IPart= 10 NShTot= 2460 NBatch= 205 AvBLen= 12.0 - IPart= 14 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 13 NShTot= 2424 NBatch= 202 AvBLen= 12.0 - IPart= 15 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 19 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 16 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 11 NShTot= 2448 NBatch= 204 AvBLen= 12.0 - IPart= 12 NShTot= 2436 NBatch= 203 AvBLen= 12.0 - IPart= 1 NShTot= 2952 NBatch= 246 AvBLen= 12.0 - IPart= 6 NShTot= 2604 NBatch= 217 AvBLen= 12.0 - IPart= 5 NShTot= 2724 NBatch= 227 AvBLen= 12.0 - IPart= 17 NShTot= 2364 NBatch= 197 AvBLen= 12.0 - IPart= 8 NShTot= 2520 NBatch= 210 AvBLen= 12.0 - IPart= 9 NShTot= 2508 NBatch= 209 AvBLen= 12.0 - IPart= 4 NShTot= 2760 NBatch= 230 AvBLen= 12.0 - IPart= 7 NShTot= 2556 NBatch= 213 AvBLen= 12.0 - IPart= 3 NShTot= 2808 NBatch= 234 AvBLen= 12.0 - IPart= 18 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 2 NShTot= 2904 NBatch= 242 AvBLen= 12.0 - IPart= 0 NShTot= 3072 NBatch= 256 AvBLen= 12.0 - PrSmSu: NxtVal= 501. - Force l701 out - I= 0 X= 7.368903284784D-01 Y= 6.186338325867D-01 Z= -4.180776196350D-07 - I= 1 X= 1.474294166974D+00 Y= -1.230765112962D+01 Z= -1.836596480849D+01 - I= 2 X= -2.156404113263D+01 Y= 7.066567663897D+00 Z= 1.746726532668D-03 - I= 3 X= 1.476917948394D+00 Y= -1.230855723260D+01 Z= 1.836498728597D+01 - I= 4 X= 6.115982704421D+00 Y= 7.823757257858D+00 Z= -6.322449809875D-04 - I= 5 X= 2.230543963273D+00 Y= 4.395644587343D+00 Z= -7.245811617818D-05 - I= 6 X= 4.881812903126D+00 Y= 4.442737369801D-01 Z= -3.283769054752D-04 - I= 7 X= 7.748734369393D-01 Y= 5.328308122927D-01 Z= -7.164885776261D-04 - I= 8 X= 3.404264820984D-01 Y= 3.008324209823D+00 Z= 3.328507312741D+00 - I= 9 X= 3.391014605093D-01 Y= 3.009177171812D+00 Z= -3.328041555244D+00 - I= 10 X= 5.705380875412D-01 Y= -1.841924450261D+00 Z= 2.785435611572D+00 - I= 11 X= 2.791517610635D+00 Y= 2.026534855695D+00 Z= -3.783618589773D-03 - I= 12 X= 5.680323687207D-01 Y= -1.848977483227D+00 Z= -2.781137385904D+00 - Leave Link 701 at Sun Aug 18 23:31:14 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Aug 18 23:31:14 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670565409 working-precision words and 4508 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 10163286 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - IPart= 19 NShTot= 407611 NShNF= 407611 NShFF= 0 MinMC= 7 - NShCPU= 407611 NBCPU= 10499 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 385742 NShNF= 385742 NShFF= 0 MinMC= 7 - NShCPU= 385742 NBCPU= 10194 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 408414 NShNF= 408414 NShFF= 0 MinMC= 7 - NShCPU= 408414 NBCPU= 10321 AvBCPU= 39.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 388121 NShNF= 388121 NShFF= 0 MinMC= 7 - NShCPU= 388121 NBCPU= 10390 AvBCPU= 37.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 413800 NShNF= 413800 NShFF= 0 MinMC= 7 - NShCPU= 413800 NBCPU= 10850 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 392908 NShNF= 392908 NShFF= 0 MinMC= 7 - NShCPU= 392908 NBCPU= 10242 AvBCPU= 38.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 410049 NShNF= 410049 NShFF= 0 MinMC= 7 - NShCPU= 410049 NBCPU= 10707 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 369560 NShNF= 369560 NShFF= 0 MinMC= 7 - NShCPU= 369560 NBCPU= 10400 AvBCPU= 35.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 398870 NShNF= 398870 NShFF= 0 MinMC= 7 - NShCPU= 398870 NBCPU= 10305 AvBCPU= 38.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 390234 NShNF= 390234 NShFF= 0 MinMC= 7 - NShCPU= 390234 NBCPU= 10230 AvBCPU= 38.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 398354 NShNF= 398354 NShFF= 0 MinMC= 7 - NShCPU= 398354 NBCPU= 10169 AvBCPU= 39.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 395096 NShNF= 395096 NShFF= 0 MinMC= 7 - NShCPU= 395096 NBCPU= 10343 AvBCPU= 38.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 400560 NShNF= 400560 NShFF= 0 MinMC= 7 - NShCPU= 400560 NBCPU= 10570 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 389164 NShNF= 389164 NShFF= 0 MinMC= 7 - NShCPU= 389164 NBCPU= 10289 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 383523 NShNF= 383523 NShFF= 0 MinMC= 7 - NShCPU= 383523 NBCPU= 10305 AvBCPU= 37.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 385787 NShNF= 385787 NShFF= 0 MinMC= 7 - NShCPU= 385787 NBCPU= 10506 AvBCPU= 36.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 395577 NShNF= 395577 NShFF= 0 MinMC= 7 - NShCPU= 395577 NBCPU= 10157 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 403212 NShNF= 403212 NShFF= 0 MinMC= 7 - NShCPU= 403212 NBCPU= 10688 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 395125 NShNF= 395125 NShFF= 0 MinMC= 7 - NShCPU= 395125 NBCPU= 10323 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 393441 NShNF= 393441 NShFF= 0 MinMC= 7 - NShCPU= 393441 NBCPU= 10622 AvBCPU= 37.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 10816513 LenVP= 33431591 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.83 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 45150 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 2 10435 of 11322 points in 11 batches and 66 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 9 15089 of 18422 points in 18 batches and 76 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 19 13442 of 15536 points in 13 batches and 75 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 15 9780 of 10690 points in 12 batches and 73 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 13 11710 of 12846 points in 11 batches and 53 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 7 12185 of 13100 points in 11 batches and 86 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 3 11080 of 13140 points in 14 batches and 75 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 17 10603 of 11266 points in 12 batches and 62 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 8 11569 of 12614 points in 13 batches and 80 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 4 12013 of 13414 points in 14 batches and 76 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 16 12427 of 13520 points in 12 batches and 60 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 6 10294 of 10824 points in 10 batches and 47 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 0 11653 of 11932 points in 9 batches and 41 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 11 12990 of 14384 points in 12 batches and 84 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 14 11393 of 11884 points in 10 batches and 54 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 18 11399 of 12228 points in 12 batches and 71 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 1 13095 of 13844 points in 11 batches and 64 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 5 15352 of 17938 points in 16 batches and 79 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 10 14546 of 15846 points in 14 batches and 93 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 12 13261 of 14462 points in 13 batches and 84 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - Force at end of L703 - I= 0 X= 7.368903284784D-01 Y= 6.186338325867D-01 Z= -4.180776196350D-07 - I= 1 X= -8.140143130664D-07 Y= 2.405218051393D-07 Z= 4.868182159612D-07 - I= 2 X= 1.131514828501D-07 Y= 8.357515159929D-07 Z= -3.898278803935D-07 - I= 3 X= -1.404236505742D-06 Y= 5.549605273103D-07 Z= 6.157075809199D-07 - I= 4 X= 1.039344190268D-06 Y= -5.514810847984D-07 Z= 2.263814911816D-06 - I= 5 X= -1.086033493358D-06 Y= 8.733415146622D-07 Z= -6.492110541136D-07 - I= 6 X= 1.454225571962D-06 Y= -1.853496299331D-06 Z= 2.206982079804D-06 - I= 7 X= 8.601758155757D-07 Y= 7.615050165999D-07 Z= -6.551837157954D-06 - I= 8 X= 2.685310803718D-07 Y= -4.877967798578D-07 Z= 4.000659106218D-07 - I= 9 X= -8.272247048469D-08 Y= 9.687647750667D-07 Z= 5.653115082715D-07 - I= 10 X= 3.088156130815D-07 Y= -4.097483521370D-07 Z= 2.250884807431D-07 - I= 11 X= -3.994447239641D-07 Y= -3.611799446190D-07 Z= 1.393383253349D-07 - I= 12 X= -2.577924186342D-07 Y= -5.711427519817D-07 Z= 6.877492428892D-07 - Leave Link 703 at Sun Aug 18 23:31:27 2019, MaxMem= 671088640 cpu: 245.0 elap: 12.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 469 IFX = 514 IFXYZ = 550 - IFFX = 586 IFFFX = 586 IFLen = 45 - IFFLen= 0 IFFFLn= 0 IEDerv= 586 - LEDerv= 1781 IFroze= 2809 ICStrt= 142870 - Dipole = 7.36890328D-01 6.18633833D-01-4.18077620D-07 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 -0.000000814 0.000000241 0.000000487 - 2 9 0.000000113 0.000000836 -0.000000390 - 3 9 -0.000001404 0.000000555 0.000000616 - 4 6 0.000001039 -0.000000551 0.000002264 - 5 6 -0.000001086 0.000000873 -0.000000649 - 6 6 0.000001454 -0.000001853 0.000002207 - 7 1 0.000000860 0.000000762 -0.000006552 - 8 1 0.000000269 -0.000000488 0.000000400 - 9 1 -0.000000083 0.000000969 0.000000565 - 10 1 0.000000309 -0.000000410 0.000000225 - 11 1 -0.000000399 -0.000000361 0.000000139 - 12 1 -0.000000258 -0.000000571 0.000000688 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000006552 RMS 0.000001407 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1780 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 0.000000836 -0.000000208 -0.000000464 - 2 9 -0.000000133 -0.000000862 0.000000321 - 3 9 0.000001431 -0.000000515 -0.000000587 - 4 6 -0.000000928 0.000000724 -0.000002264 - 5 6 0.000001052 -0.000000925 0.000000633 - 6 6 -0.000001343 0.000002020 -0.000002130 - 7 1 -0.000001176 -0.000001243 0.000006428 - 8 1 -0.000000248 0.000000518 -0.000000375 - 9 1 0.000000108 -0.000000924 -0.000000631 - 10 1 -0.000000297 0.000000427 -0.000000208 - 11 1 0.000000406 0.000000368 -0.000000093 - 12 1 0.000000291 0.000000619 -0.000000630 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000006428 RMS 0.000001407 - Final forces over variables, Energy=-4.17386967D+02: - -1.41275467D-07 1.87758747D-07 3.38103946D-07-1.75912218D-06 - -5.10863387D-06 3.58030452D-07-3.53171606D-07-4.55982787D-06 - 2.16702713D-06-4.55327781D-07-9.79625430D-07-1.03222133D-05 - 1.10392247D-06 3.51722521D-06 5.52668300D-06 1.97186244D-07 - -1.00009322D-06 2.81571066D-06 6.08076799D-07-4.77831134D-06 - -1.01795216D-06 1.11372093D-06 1.44383323D-06-4.66763228D-07 - -2.28479978D-06 1.19697726D-06-2.48395441D-07 3.88175969D-07 - 1.09765702D-06-5.79512890D-06 1.53764498D-06 5.44261206D-07 - 4.29609351D-08 4.03368586D-07-5.90015188D-07-1.09131546D-06 - -2.50498367D-06-3.49836744D-06-3.99966772D-06 1.71086177D-07 - -9.78224291D-07 8.74838649D-07-7.13167108D-07 7.96911807D-07 - 3.44039183D-08 - Leave Link 716 at Sun Aug 18 23:31:27 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000005332 RMS 0.000001254 - Search for a saddle point. - Step number 18 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 6 7 8 9 10 - 11 12 13 14 15 - 16 17 18 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.04915 0.00003 0.00054 0.00342 0.02926 - Eigenvalues --- 0.03288 0.04164 0.05399 0.06111 0.07570 - Eigenvalues --- 0.08333 0.08626 0.08729 0.10153 0.10833 - Eigenvalues --- 0.11444 0.13993 0.18635 0.23712 0.25282 - Eigenvalues --- 0.27405 0.35698 0.35853 0.36028 0.36226 - Eigenvalues --- 0.36369 0.37464 0.38174 0.41246 0.55515 - Eigenvectors required to have negative eigenvalues: - R8 R5 A13 A15 A14 - 1 -0.72935 0.62893 0.09655 0.09626 0.08586 - A18 A17 A16 D6 D5 - 1 -0.07373 -0.07324 -0.07291 0.06558 0.05944 - RFO step: Lambda0=1.008616801D-12 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00065671 RMS(Int)= 0.00000033 - Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.09D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53495 0.00000 0.00000 0.00000 0.00000 2.53495 - R2 2.53949 0.00000 0.00000 -0.00000 -0.00000 2.53949 - R3 2.53495 -0.00000 0.00000 -0.00000 -0.00000 2.53495 - R4 2.80828 -0.00000 0.00000 -0.00000 -0.00000 2.80828 - R5 2.55381 -0.00000 0.00000 -0.00000 -0.00000 2.55381 - R6 2.04767 -0.00000 0.00000 -0.00000 -0.00000 2.04767 - R7 2.04767 0.00000 0.00000 -0.00000 -0.00000 2.04767 - R8 2.50209 -0.00000 0.00000 0.00000 0.00000 2.50210 - R9 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 - R10 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 - R11 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 - A1 1.79934 -0.00001 0.00000 -0.00001 -0.00001 1.79933 - A2 1.96900 0.00000 0.00000 0.00001 0.00001 1.96900 - A3 1.96902 0.00000 0.00000 -0.00000 -0.00000 1.96902 - A4 1.85338 0.00000 0.00000 0.00001 0.00001 1.85339 - A5 1.85343 0.00000 0.00000 -0.00001 -0.00001 1.85342 - A6 1.99957 -0.00000 0.00000 0.00000 0.00000 1.99958 - A7 1.86229 0.00000 0.00000 -0.00000 -0.00000 1.86229 - A8 1.86932 0.00000 0.00000 -0.00000 -0.00000 1.86932 - A9 1.94690 -0.00000 0.00000 -0.00000 -0.00000 1.94690 - A10 1.86230 0.00000 0.00000 0.00000 0.00000 1.86230 - A11 1.97016 0.00000 0.00000 0.00000 0.00000 1.97016 - A12 1.94689 -0.00000 0.00000 0.00000 0.00000 1.94689 - A13 1.81656 -0.00000 0.00000 -0.00001 -0.00001 1.81654 - A14 1.83082 0.00000 0.00000 0.00002 0.00002 1.83084 - A15 1.81654 -0.00000 0.00000 0.00000 0.00000 1.81654 - A16 1.99297 0.00000 0.00000 0.00000 0.00000 1.99297 - A17 1.98659 0.00000 0.00000 -0.00000 -0.00000 1.98659 - A18 1.99297 -0.00000 0.00000 -0.00000 -0.00000 1.99297 - A19 3.03776 -0.00000 0.00000 -0.00000 -0.00000 3.03776 - D1 -1.04476 0.00000 0.00000 0.00008 0.00008 -1.04467 - D2 -3.14151 -0.00000 0.00000 0.00008 0.00008 -3.14143 - D3 1.04493 -0.00000 0.00000 0.00008 0.00008 1.04501 - D4 -3.03628 0.00000 0.00000 0.00007 0.00007 -3.03621 - D5 1.15015 0.00000 0.00000 0.00007 0.00007 1.15022 - D6 -0.94660 -0.00000 0.00000 0.00007 0.00007 -0.94653 - D7 0.94685 -0.00000 0.00000 0.00006 0.00006 0.94691 - D8 -1.14990 -0.00000 0.00000 0.00006 0.00006 -1.14984 - D9 3.03653 -0.00000 0.00000 0.00006 0.00006 3.03659 - D10 -0.00341 0.00000 0.00000 0.00108 0.00108 -0.00234 - D11 2.07042 0.00000 0.00000 0.00108 0.00108 2.07151 - D12 -2.07730 0.00000 0.00000 0.00109 0.00109 -2.07621 - D13 -1.04065 0.00000 0.00000 0.00034 0.00034 -1.04031 - D14 -3.13951 0.00000 0.00000 0.00033 0.00033 -3.13918 - D15 1.04481 0.00000 0.00000 0.00033 0.00033 1.04514 - Item Value Threshold Converged? - Maximum Force 0.000005 0.000450 YES - RMS Force 0.000001 0.000300 YES - Maximum Displacement 0.002092 0.001800 NO - RMS Displacement 0.000657 0.001200 YES - Predicted change in Energy=-1.276191D-09 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:31:27 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.457439 -0.641933 -1.213716 - 2 9 0 -1.974484 0.431376 -0.123728 - 3 9 0 -0.561089 -0.801876 0.935952 - 4 6 0 0.249748 1.201510 0.040834 - 5 6 0 -0.685226 0.053804 -0.089650 - 6 6 0 2.586360 -0.094193 0.056982 - 7 1 0 1.463542 0.607514 0.054948 - 8 1 0 0.153946 1.715720 0.989810 - 9 1 0 0.241268 1.851089 -0.826414 - 10 1 0 2.486637 -0.748931 0.915287 - 11 1 0 3.375735 0.643161 0.150052 - 12 1 0 2.574124 -0.614193 -0.894210 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.154413 0.000000 - 3 F 2.158100 2.154418 0.000000 - 4 C 2.339293 2.359533 2.339284 0.000000 - 5 C 1.341440 1.343841 1.341439 1.486079 0.000000 - 6 C 3.343561 4.594581 3.343627 2.671864 3.278213 - 7 H 2.619312 3.447169 2.619482 1.351416 2.223670 - 8 H 3.284485 2.723916 2.617722 1.083580 2.152071 - 9 H 2.617891 2.723768 3.284500 1.083580 2.152080 - 10 H 3.634788 4.730146 3.048256 3.093955 3.422718 - 11 H 4.266679 5.361404 4.266656 3.177337 4.110499 - 12 H 3.048479 4.730401 3.635145 3.094156 3.422995 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.324053 0.000000 - 8 H 3.172159 1.953748 0.000000 - 9 H 3.172376 1.953774 1.823354 0.000000 - 10 H 1.084119 1.904429 3.394334 3.851663 0.000000 - 11 H 1.084189 1.914888 3.497928 3.498208 1.820440 - 12 H 1.084120 1.904432 3.851660 3.394765 1.816614 - 11 12 - 11 H 0.000000 - 12 H 1.820440 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.67D-04 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.435274 -0.751963 -1.078998 - 2 9 0 -1.904049 0.396994 -0.000066 - 3 9 0 -0.435334 -0.751826 1.079103 - 4 6 0 0.321509 1.180761 -0.000039 - 5 6 0 -0.612707 0.025047 -0.000001 - 6 6 0 2.662868 -0.106445 -0.000004 - 7 1 0 1.537635 0.591386 -0.000184 - 8 1 0 0.268482 1.763940 0.911681 - 9 1 0 0.268281 1.764059 -0.911672 - 10 1 0 2.607616 -0.695724 0.908297 - 11 1 0 3.451978 0.637040 0.000116 - 12 1 0 2.607904 -0.695734 -0.908317 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.2246227 2.0976587 2.0840727 - Leave Link 202 at Sun Aug 18 23:31:27 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 18 primitive shells out of 204 were deleted. - There are 300 symmetry adapted cartesian basis functions of A symmetry. - There are 264 symmetry adapted basis functions of A symmetry. - 264 basis functions, 414 primitive gaussians, 300 cartesian basis functions - 26 alpha electrons 25 beta electrons - nuclear repulsion energy 269.9477101708 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Aug 18 23:31:27 2019, MaxMem= 671088640 cpu: 1.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 264 RedAO= T EigKep= 6.92D-04 NBF= 264 - NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 300 300 300 300 300 MxSgAt= 12 MxSgA2= 12. - Leave Link 302 at Sun Aug 18 23:31:27 2019, MaxMem= 671088640 cpu: 6.6 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Aug 18 23:31:27 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "./Gau-35216.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 1.000000 -0.000003 0.000026 -0.000002 Ang= -0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - Leave Link 401 at Sun Aug 18 23:31:28 2019, MaxMem= 671088640 cpu: 5.4 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 670899936 LenY= 670809495 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -417.386966522060 - DIIS: error= 7.45D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386966522060 IErMin= 1 ErrMin= 7.45D-05 - ErrMax= 7.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 1.30D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.759 Goal= None Shift= 0.000 - Gap= 0.977 Goal= None Shift= 0.000 - RMSDP=1.54D-06 MaxDP=7.30D-05 OVMax= 2.28D-04 - - Cycle 2 Pass 1 IDiag 1: - RMSU= 1.54D-06 CP: 1.00D+00 - E= -417.386966874105 Delta-E= -0.000000352045 Rises=F Damp=F - DIIS: error= 9.23D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -417.386966874105 IErMin= 2 ErrMin= 9.23D-06 - ErrMax= 9.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-08 BMatP= 1.30D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.118D+00 0.112D+01 - Coeff: -0.118D+00 0.112D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=3.67D-07 MaxDP=2.04D-05 DE=-3.52D-07 OVMax= 5.83D-05 - - Cycle 3 Pass 1 IDiag 1: - RMSU= 1.62D-07 CP: 1.00D+00 1.21D+00 - E= -417.386966887741 Delta-E= -0.000000013636 Rises=F Damp=F - DIIS: error= 1.47D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -417.386966887741 IErMin= 3 ErrMin= 1.47D-06 - ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-10 BMatP= 2.44D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.496D-02-0.132D+00 0.113D+01 - Coeff: 0.496D-02-0.132D+00 0.113D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=7.84D-08 MaxDP=3.24D-06 DE=-1.36D-08 OVMax= 1.02D-05 - - Cycle 4 Pass 1 IDiag 1: - RMSU= 3.84D-08 CP: 1.00D+00 1.25D+00 1.30D+00 - E= -417.386966887996 Delta-E= -0.000000000255 Rises=F Damp=F - DIIS: error= 7.53D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -417.386966887996 IErMin= 4 ErrMin= 7.53D-07 - ErrMax= 7.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-10 BMatP= 6.06D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.719D-02-0.115D+00 0.610D+00 0.498D+00 - Coeff: 0.719D-02-0.115D+00 0.610D+00 0.498D+00 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=1.83D-08 MaxDP=5.24D-07 DE=-2.55D-10 OVMax= 1.56D-06 - - Cycle 5 Pass 1 IDiag 1: - RMSU= 1.13D-08 CP: 1.00D+00 1.25D+00 1.34D+00 6.73D-01 - E= -417.386966888057 Delta-E= -0.000000000061 Rises=F Damp=F - DIIS: error= 7.84D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -417.386966888057 IErMin= 5 ErrMin= 7.84D-08 - ErrMax= 7.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 4.68D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.754D-03 0.137D-01-0.934D-01-0.369D-01 0.112D+01 - Coeff: -0.754D-03 0.137D-01-0.934D-01-0.369D-01 0.112D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=4.94D-09 MaxDP=1.93D-07 DE=-6.06D-11 OVMax= 7.17D-07 - - SCF Done: E(UM062X) = -417.386966888 A.U. after 5 cycles - NFock= 5 Conv=0.49D-08 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - = 0.000000000000E+00 - KE= 4.153985140783D+02 PE=-1.527069152052D+03 EE= 4.243359609145D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7588, after 0.7500 - Leave Link 502 at Sun Aug 18 23:31:54 2019, MaxMem= 671088640 cpu: 522.4 elap: 26.2 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 4.94D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 45. - PRISM was handed 670532601 working-precision words and 4502 shell-pairs - IPart= 0 NShTot= 4502 NBatch= 66 AvBLen= 68.2 - PrSmSu: NxtVal= 46. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 2. - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - PRISM was handed 33414639 working-precision words and 4614 shell-pairs - IPart= 4 NShTot= 251 NBatch= 50 AvBLen= 5.0 - IPart= 0 NShTot= 270 NBatch= 63 AvBLen= 4.3 - IPart= 11 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 1 NShTot= 263 NBatch= 60 AvBLen= 4.4 - IPart= 7 NShTot= 233 NBatch= 36 AvBLen= 6.5 - IPart= 5 NShTot= 246 NBatch= 46 AvBLen= 5.3 - IPart= 18 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 16 NShTot= 210 NBatch= 26 AvBLen= 8.1 - IPart= 10 NShTot= 221 NBatch= 29 AvBLen= 7.6 - IPart= 14 NShTot= 216 NBatch= 27 AvBLen= 8.0 - IPart= 13 NShTot= 217 NBatch= 28 AvBLen= 7.8 - IPart= 8 NShTot= 230 NBatch= 34 AvBLen= 6.8 - IPart= 17 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 19 NShTot= 209 NBatch= 26 AvBLen= 8.0 - IPart= 15 NShTot= 211 NBatch= 27 AvBLen= 7.8 - IPart= 9 NShTot= 225 NBatch= 32 AvBLen= 7.0 - IPart= 3 NShTot= 256 NBatch= 54 AvBLen= 4.7 - IPart= 6 NShTot= 238 NBatch= 40 AvBLen= 6.0 - IPart= 12 NShTot= 220 NBatch= 28 AvBLen= 7.9 - IPart= 2 NShTot= 260 NBatch= 57 AvBLen= 4.6 - PrSmSu: NxtVal= 41. - Entering OneElI... - Calculate potential energy integrals - NBasis = 300 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 25. - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - PRISM was handed 33439982 working-precision words and 4280 shell-pairs - IPart= 19 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 17 NShTot= 2364 NBatch= 197 AvBLen= 12.0 - IPart= 15 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 14 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 13 NShTot= 2424 NBatch= 202 AvBLen= 12.0 - IPart= 18 NShTot= 2328 NBatch= 194 AvBLen= 12.0 - IPart= 11 NShTot= 2448 NBatch= 204 AvBLen= 12.0 - IPart= 3 NShTot= 2808 NBatch= 234 AvBLen= 12.0 - IPart= 2 NShTot= 2904 NBatch= 242 AvBLen= 12.0 - IPart= 10 NShTot= 2460 NBatch= 205 AvBLen= 12.0 - IPart= 4 NShTot= 2760 NBatch= 230 AvBLen= 12.0 - IPart= 6 NShTot= 2604 NBatch= 217 AvBLen= 12.0 - IPart= 5 NShTot= 2724 NBatch= 227 AvBLen= 12.0 - IPart= 16 NShTot= 2388 NBatch= 199 AvBLen= 12.0 - IPart= 0 NShTot= 3060 NBatch= 255 AvBLen= 12.0 - IPart= 8 NShTot= 2520 NBatch= 210 AvBLen= 12.0 - IPart= 7 NShTot= 2568 NBatch= 214 AvBLen= 12.0 - IPart= 12 NShTot= 2436 NBatch= 203 AvBLen= 12.0 - IPart= 9 NShTot= 2508 NBatch= 209 AvBLen= 12.0 - IPart= 1 NShTot= 2952 NBatch= 246 AvBLen= 12.0 - PrSmSu: NxtVal= 501. - Force l701 out - I= 0 X= 7.368779557202D-01 Y= 6.186376685851D-01 Z= -5.427518745549D-06 - I= 1 X= 1.476205525857D+00 Y= -1.230919779941D+01 Z= -1.836465819102D+01 - I= 2 X= -2.156415756377D+01 Y= 7.066281579425D+00 Z= -1.106337347813D-03 - I= 3 X= 1.475278761469D+00 Y= -1.230691156842D+01 Z= 1.836632784739D+01 - I= 4 X= 6.115844173815D+00 Y= 7.823900062598D+00 Z= -4.836600609164D-04 - I= 5 X= 2.230456182765D+00 Y= 4.395689194462D+00 Z= -5.457927660935D-05 - I= 6 X= 4.881890150660D+00 Y= 4.443738695379D-01 Z= -8.949110765644D-05 - I= 7 X= 7.748599179758D-01 Y= 5.328009836842D-01 Z= -6.130552836972D-04 - I= 8 X= 3.402208502574D-01 Y= 3.008503887690D+00 Z= 3.328419460514D+00 - I= 9 X= 3.392949949526D-01 Y= 3.009002681466D+00 Z= -3.328145223315D+00 - I= 10 X= 5.689034541886D-01 Y= -1.845474141672D+00 Z= 2.783312908995D+00 - I= 11 X= 2.791592133508D+00 Y= 2.026469494741D+00 Z= 3.576531749976D-04 - I= 12 X= 5.696114183252D-01 Y= -1.845438244104D+00 Z= -2.783267332661D+00 - Leave Link 701 at Sun Aug 18 23:31:54 2019, MaxMem= 671088640 cpu: 5.5 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Aug 18 23:31:54 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 670565409 working-precision words and 4508 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 10163286 NTPThr= 100 NPartT= 20 Incr= 1024 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 17 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 16 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 19 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 13 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 12 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 9 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 8 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 11 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - PrismC: IPart= 18 DynPar=T LinDyn=F Incr= 1024 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33431590 working-precision words and 4508 shell-pairs - IPart= 5 NShTot= 400363 NShNF= 400363 NShFF= 0 MinMC= 7 - NShCPU= 400363 NBCPU= 10809 AvBCPU= 37.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 395277 NShNF= 395277 NShFF= 0 MinMC= 7 - NShCPU= 395277 NBCPU= 10532 AvBCPU= 37.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 381301 NShNF= 381301 NShFF= 0 MinMC= 7 - NShCPU= 381301 NBCPU= 10173 AvBCPU= 37.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 405746 NShNF= 405746 NShFF= 0 MinMC= 7 - NShCPU= 405746 NBCPU= 10327 AvBCPU= 39.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 393546 NShNF= 393546 NShFF= 0 MinMC= 7 - NShCPU= 393546 NBCPU= 10431 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 393630 NShNF= 393630 NShFF= 0 MinMC= 7 - NShCPU= 393630 NBCPU= 10106 AvBCPU= 39.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 385172 NShNF= 385172 NShFF= 0 MinMC= 7 - NShCPU= 385172 NBCPU= 10495 AvBCPU= 36.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 388665 NShNF= 388665 NShFF= 0 MinMC= 7 - NShCPU= 388665 NBCPU= 10218 AvBCPU= 38.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 403522 NShNF= 403522 NShFF= 0 MinMC= 7 - NShCPU= 403522 NBCPU= 10739 AvBCPU= 37.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 385297 NShNF= 385297 NShFF= 0 MinMC= 7 - NShCPU= 385297 NBCPU= 10551 AvBCPU= 36.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 388815 NShNF= 388815 NShFF= 0 MinMC= 7 - NShCPU= 388815 NBCPU= 10097 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 396788 NShNF= 396788 NShFF= 0 MinMC= 7 - NShCPU= 396788 NBCPU= 10227 AvBCPU= 38.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 405506 NShNF= 405506 NShFF= 0 MinMC= 7 - NShCPU= 405506 NBCPU= 10428 AvBCPU= 38.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 398359 NShNF= 398359 NShFF= 0 MinMC= 7 - NShCPU= 398359 NBCPU= 10360 AvBCPU= 38.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 396883 NShNF= 396883 NShFF= 0 MinMC= 7 - NShCPU= 396883 NBCPU= 10533 AvBCPU= 37.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 395604 NShNF= 395604 NShFF= 0 MinMC= 7 - NShCPU= 395604 NBCPU= 10459 AvBCPU= 37.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 401747 NShNF= 401747 NShFF= 0 MinMC= 7 - NShCPU= 401747 NBCPU= 10490 AvBCPU= 38.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 396210 NShNF= 396210 NShFF= 0 MinMC= 7 - NShCPU= 396210 NBCPU= 10449 AvBCPU= 37.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 381794 NShNF= 381794 NShFF= 0 MinMC= 7 - NShCPU= 381794 NBCPU= 10165 AvBCPU= 37.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 410912 NShNF= 410912 NShFF= 0 MinMC= 7 - NShCPU= 410912 NBCPU= 10523 AvBCPU= 39.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 10816513 LenVP= 33431591 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.83 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 45150 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 13 14043 of 16406 points in 15 batches and 61 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 12 11238 of 13168 points in 13 batches and 80 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 3 10072 of 11294 points in 13 batches and 82 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 18 11636 of 12980 points in 12 batches and 93 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 15 13348 of 15556 points in 15 batches and 104 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 6 12982 of 13746 points in 10 batches and 63 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 17 10071 of 10690 points in 12 batches and 58 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 14 10598 of 11252 points in 11 batches and 56 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 11 10978 of 11638 points in 12 batches and 57 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 19 13266 of 15108 points in 16 batches and 66 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 16 12229 of 13162 points in 12 batches and 75 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 0 10894 of 11300 points in 10 batches and 46 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 8 13406 of 14582 points in 12 batches and 81 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 7 13489 of 15612 points in 14 batches and 73 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 9 11232 of 11898 points in 11 batches and 61 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 5 12286 of 12846 points in 11 batches and 54 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 10 13141 of 15226 points in 14 batches and 83 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 1 12154 of 13198 points in 12 batches and 70 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 4 14082 of 15544 points in 13 batches and 85 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - IPart= 2 13174 of 14006 points in 10 batches and 58 microbatches, Max-NSigAt= 12 Max-NSgAt2= 12 - Force at end of L703 - I= 0 X= 7.368779557202D-01 Y= 6.186376685851D-01 Z= -5.427518745549D-06 - I= 1 X= -7.794002612194D-07 Y= 1.066484429657D-07 Z= 2.303292596650D-07 - I= 2 X= 1.486721501465D-08 Y= 8.576302485963D-07 Z= -6.840493695886D-07 - I= 3 X= -8.730457654593D-07 Y= 8.470497334656D-07 Z= 3.631612450761D-07 - I= 4 X= 4.913619733315D-07 Y= -3.836467188378D-07 Z= 1.672127996951D-06 - I= 5 X= -8.849485522155D-07 Y= 9.832242415797D-07 Z= 8.212320479900D-08 - I= 6 X= 1.467658460541D-06 Y= -8.787085754025D-07 Z= 3.155198394410D-06 - I= 7 X= 2.733800341659D-08 Y= -1.893606972336D-07 Z= -5.107855584879D-06 - I= 8 X= 6.326345600716D-07 Y= -3.944671216338D-07 Z= 3.578332834486D-07 - I= 9 X= -1.475817406060D-07 Y= 8.254853045564D-07 Z= 4.504162873786D-07 - I= 10 X= 1.074608591001D-08 Y= -5.153956319504D-07 Z= -4.022661155290D-07 - I= 11 X= 2.061061983305D-07 Y= -8.470360635116D-07 Z= -1.423719403888D-07 - I= 12 X= -1.657360446661D-07 Y= -4.114231013652D-07 Z= 2.535331899978D-08 - Leave Link 703 at Sun Aug 18 23:32:07 2019, MaxMem= 671088640 cpu: 245.5 elap: 12.3 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 469 IFX = 514 IFXYZ = 550 - IFFX = 586 IFFFX = 586 IFLen = 45 - IFFLen= 0 IFFFLn= 0 IEDerv= 586 - LEDerv= 1781 IFroze= 2809 ICStrt= 142870 - Dipole = 7.36877956D-01 6.18637669D-01-5.42751875D-06 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 -0.000000779 0.000000107 0.000000230 - 2 9 0.000000015 0.000000858 -0.000000684 - 3 9 -0.000000873 0.000000847 0.000000363 - 4 6 0.000000491 -0.000000384 0.000001672 - 5 6 -0.000000885 0.000000983 0.000000082 - 6 6 0.000001468 -0.000000879 0.000003155 - 7 1 0.000000027 -0.000000189 -0.000005108 - 8 1 0.000000633 -0.000000394 0.000000358 - 9 1 -0.000000148 0.000000825 0.000000450 - 10 1 0.000000011 -0.000000515 -0.000000402 - 11 1 0.000000206 -0.000000847 -0.000000142 - 12 1 -0.000000166 -0.000000411 0.000000025 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000005108 RMS 0.000001184 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 1780 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 0.000000789 -0.000000093 -0.000000200 - 2 9 -0.000000049 -0.000000906 0.000000617 - 3 9 0.000000888 -0.000000822 -0.000000383 - 4 6 -0.000000410 0.000000509 -0.000001661 - 5 6 0.000000886 -0.000000979 -0.000000113 - 6 6 -0.000001313 0.000001118 -0.000003148 - 7 1 -0.000000272 -0.000000190 0.000005101 - 8 1 -0.000000614 0.000000423 -0.000000357 - 9 1 0.000000168 -0.000000791 -0.000000503 - 10 1 -0.000000029 0.000000484 0.000000438 - 11 1 -0.000000211 0.000000835 0.000000195 - 12 1 0.000000167 0.000000411 0.000000013 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000005101 RMS 0.000001184 - Final forces over variables, Energy=-4.17386967D+02: - 3.39724149D-07 9.39392131D-08-2.77946047D-07-1.36192118D-06 - -2.09112023D-06-1.23800571D-09 5.37417773D-08-1.80461121D-06 - -5.40229813D-08 3.56919564D-08 5.72459017D-07-5.33230270D-06 - 1.46689715D-06 8.59678558D-07 1.47739093D-06 1.56887072D-06 - -5.31265588D-07 5.22971923D-07 3.79562456D-07-9.94557979D-07 - 5.74841580D-07 4.49517817D-07-8.17613069D-07-8.39352784D-07 - 1.43099122D-06-5.05503968D-07 2.49393426D-07 2.25008039D-08 - -3.47991496D-07-3.29040866D-06 1.96661239D-08-2.58289543D-07 - -7.30188349D-07 6.50896435D-07 3.72940767D-07-9.89580386D-08 - -7.73646680D-07-1.05160235D-06-1.52350115D-06 4.64840792D-07 - 2.93431678D-07 1.28071374D-06 7.76796925D-07 2.39536250D-07 - 2.23658442D-07 - Leave Link 716 at Sun Aug 18 23:32:07 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000004151 RMS 0.000001012 - Search for a saddle point. - Step number 19 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 6 7 8 9 10 - 11 12 13 14 15 - 16 17 18 19 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.04915 0.00002 0.00066 0.00331 0.02925 - Eigenvalues --- 0.03288 0.04159 0.05400 0.06111 0.07569 - Eigenvalues --- 0.08333 0.08625 0.08729 0.10153 0.10832 - Eigenvalues --- 0.11444 0.13986 0.18614 0.23712 0.25281 - Eigenvalues --- 0.27405 0.35698 0.35852 0.36028 0.36226 - Eigenvalues --- 0.36369 0.37464 0.38174 0.41245 0.55515 - Eigenvectors required to have negative eigenvalues: - R8 R5 A13 A15 A14 - 1 -0.72935 0.62893 0.09654 0.09627 0.08587 - A18 A17 A16 D6 D5 - 1 -0.07373 -0.07324 -0.07291 0.06559 0.05944 - RFO step: Lambda0=9.598780104D-13 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00018130 RMS(Int)= 0.00000009 - Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 5.12D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53495 0.00000 0.00000 0.00000 0.00000 2.53495 - R2 2.53949 -0.00000 0.00000 0.00000 0.00000 2.53949 - R3 2.53495 0.00000 0.00000 -0.00000 -0.00000 2.53495 - R4 2.80828 -0.00000 0.00000 0.00000 0.00000 2.80828 - R5 2.55381 -0.00000 0.00000 0.00001 0.00001 2.55381 - R6 2.04767 0.00000 0.00000 0.00000 0.00000 2.04767 - R7 2.04767 0.00000 0.00000 0.00000 0.00000 2.04767 - R8 2.50210 -0.00000 0.00000 -0.00000 -0.00000 2.50210 - R9 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 - R10 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 - R11 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 - A1 1.79933 -0.00000 0.00000 0.00003 0.00003 1.79935 - A2 1.96900 0.00000 0.00000 -0.00000 -0.00000 1.96900 - A3 1.96902 0.00000 0.00000 -0.00001 -0.00001 1.96901 - A4 1.85339 0.00000 0.00000 -0.00001 -0.00001 1.85338 - A5 1.85342 0.00000 0.00000 0.00001 0.00001 1.85343 - A6 1.99958 -0.00000 0.00000 -0.00001 -0.00001 1.99957 - A7 1.86229 0.00000 0.00000 -0.00000 -0.00000 1.86229 - A8 1.86932 0.00000 0.00000 0.00000 0.00000 1.86932 - A9 1.94690 -0.00000 0.00000 0.00000 0.00000 1.94690 - A10 1.86230 0.00000 0.00000 0.00000 0.00000 1.86230 - A11 1.97016 0.00000 0.00000 -0.00001 -0.00001 1.97016 - A12 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 - A13 1.81654 -0.00000 0.00000 0.00001 0.00001 1.81656 - A14 1.83084 0.00000 0.00000 -0.00002 -0.00002 1.83082 - A15 1.81654 0.00000 0.00000 -0.00000 -0.00000 1.81654 - A16 1.99297 0.00000 0.00000 -0.00000 -0.00000 1.99297 - A17 1.98659 0.00000 0.00000 0.00000 0.00000 1.98659 - A18 1.99297 0.00000 0.00000 0.00001 0.00001 1.99298 - A19 3.03776 -0.00000 0.00000 0.00002 0.00002 3.03777 - D1 -1.04467 0.00000 0.00000 0.00004 0.00004 -1.04463 - D2 -3.14143 -0.00000 0.00000 0.00005 0.00005 -3.14138 - D3 1.04501 -0.00000 0.00000 0.00005 0.00005 1.04505 - D4 -3.03621 0.00000 0.00000 0.00004 0.00004 -3.03617 - D5 1.15022 0.00000 0.00000 0.00005 0.00005 1.15027 - D6 -0.94653 -0.00000 0.00000 0.00004 0.00004 -0.94649 - D7 0.94691 -0.00000 0.00000 0.00006 0.00006 0.94697 - D8 -1.14984 -0.00000 0.00000 0.00007 0.00007 -1.14977 - D9 3.03659 -0.00000 0.00000 0.00006 0.00006 3.03666 - D10 -0.00234 -0.00000 0.00000 0.00340 0.00340 0.00106 - D11 2.07151 -0.00000 0.00000 0.00341 0.00341 2.07491 - D12 -2.07621 0.00000 0.00000 0.00340 0.00340 -2.07281 - D13 -1.04031 -0.00000 0.00000 -0.00352 -0.00352 -1.04383 - D14 -3.13918 0.00000 0.00000 -0.00352 -0.00352 3.14049 - D15 1.04514 -0.00000 0.00000 -0.00351 -0.00351 1.04163 - Item Value Threshold Converged? - Maximum Force 0.000004 0.000450 YES - RMS Force 0.000001 0.000300 YES - Maximum Displacement 0.000512 0.001800 YES - RMS Displacement 0.000181 0.001200 YES - Predicted change in Energy=-8.440456D-10 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,5) 1.3414 -DE/DX = 0.0 ! - ! R2 R(2,5) 1.3438 -DE/DX = 0.0 ! - ! R3 R(3,5) 1.3414 -DE/DX = 0.0 ! - ! R4 R(4,5) 1.4861 -DE/DX = 0.0 ! - ! R5 R(4,7) 1.3514 -DE/DX = 0.0 ! - ! R6 R(4,8) 1.0836 -DE/DX = 0.0 ! - ! R7 R(4,9) 1.0836 -DE/DX = 0.0 ! - ! R8 R(6,7) 1.3241 -DE/DX = 0.0 ! - ! R9 R(6,10) 1.0841 -DE/DX = 0.0 ! - ! R10 R(6,11) 1.0842 -DE/DX = 0.0 ! - ! R11 R(6,12) 1.0841 -DE/DX = 0.0 ! - ! A1 A(5,4,7) 103.0938 -DE/DX = 0.0 ! - ! A2 A(5,4,8) 112.8156 -DE/DX = 0.0 ! - ! A3 A(5,4,9) 112.8163 -DE/DX = 0.0 ! - ! A4 A(7,4,8) 106.1912 -DE/DX = 0.0 ! - ! A5 A(7,4,9) 106.1933 -DE/DX = 0.0 ! - ! A6 A(8,4,9) 114.5673 -DE/DX = 0.0 ! - ! A7 A(1,5,2) 106.7014 -DE/DX = 0.0 ! - ! A8 A(1,5,3) 107.1042 -DE/DX = 0.0 ! - ! A9 A(1,5,4) 111.549 -DE/DX = 0.0 ! - ! A10 A(2,5,3) 106.7019 -DE/DX = 0.0 ! - ! A11 A(2,5,4) 112.8821 -DE/DX = 0.0 ! - ! A12 A(3,5,4) 111.5483 -DE/DX = 0.0 ! - ! A13 A(7,6,10) 104.0801 -DE/DX = 0.0 ! - ! A14 A(7,6,11) 104.8994 -DE/DX = 0.0 ! - ! A15 A(7,6,12) 104.0803 -DE/DX = 0.0 ! - ! A16 A(10,6,11) 114.1888 -DE/DX = 0.0 ! - ! A17 A(10,6,12) 113.8233 -DE/DX = 0.0 ! - ! A18 A(11,6,12) 114.1888 -DE/DX = 0.0 ! - ! A19 A(4,7,6) 174.0505 -DE/DX = 0.0 ! - ! D1 D(7,4,5,1) -59.8554 -DE/DX = 0.0 ! - ! D2 D(7,4,5,2) -179.9904 -DE/DX = 0.0 ! - ! D3 D(7,4,5,3) 59.8745 -DE/DX = 0.0 ! - ! D4 D(8,4,5,1) -173.9621 -DE/DX = 0.0 ! - ! D5 D(8,4,5,2) 65.9029 -DE/DX = 0.0 ! - ! D6 D(8,4,5,3) -54.2322 -DE/DX = 0.0 ! - ! D7 D(9,4,5,1) 54.254 -DE/DX = 0.0 ! - ! D8 D(9,4,5,2) -65.881 -DE/DX = 0.0 ! - ! D9 D(9,4,5,3) 173.9839 -DE/DX = 0.0 ! - ! D10 D(5,4,7,6) -0.1339 -DE/DX = 0.0 ! - ! D11 D(8,4,7,6) 118.6886 -DE/DX = 0.0 ! - ! D12 D(9,4,7,6) -118.958 -DE/DX = 0.0 ! - ! D13 D(10,6,7,4) -59.6054 -DE/DX = 0.0 ! - ! D14 D(11,6,7,4) 180.1384 -DE/DX = 0.0 ! - ! D15 D(12,6,7,4) 59.8822 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Lowest energy point so far. Saving SCF results. - Largest change from initial coordinates is atom 10 0.559 Angstoms. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:32:07 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.457439 -0.641933 -1.213716 - 2 9 0 -1.974484 0.431376 -0.123728 - 3 9 0 -0.561089 -0.801876 0.935952 - 4 6 0 0.249748 1.201510 0.040834 - 5 6 0 -0.685226 0.053804 -0.089650 - 6 6 0 2.586360 -0.094193 0.056982 - 7 1 0 1.463542 0.607514 0.054948 - 8 1 0 0.153946 1.715720 0.989810 - 9 1 0 0.241268 1.851089 -0.826414 - 10 1 0 2.486637 -0.748931 0.915287 - 11 1 0 3.375735 0.643161 0.150052 - 12 1 0 2.574124 -0.614193 -0.894210 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.154413 0.000000 - 3 F 2.158100 2.154418 0.000000 - 4 C 2.339293 2.359533 2.339284 0.000000 - 5 C 1.341440 1.343841 1.341439 1.486079 0.000000 - 6 C 3.343561 4.594581 3.343627 2.671864 3.278213 - 7 H 2.619312 3.447169 2.619482 1.351416 2.223670 - 8 H 3.284485 2.723916 2.617722 1.083580 2.152071 - 9 H 2.617891 2.723768 3.284500 1.083580 2.152080 - 10 H 3.634788 4.730146 3.048256 3.093955 3.422718 - 11 H 4.266679 5.361404 4.266656 3.177337 4.110499 - 12 H 3.048479 4.730401 3.635145 3.094156 3.422995 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.324053 0.000000 - 8 H 3.172159 1.953748 0.000000 - 9 H 3.172376 1.953774 1.823354 0.000000 - 10 H 1.084119 1.904429 3.394334 3.851663 0.000000 - 11 H 1.084189 1.914888 3.497928 3.498208 1.820440 - 12 H 1.084120 1.904432 3.851660 3.394765 1.816614 - 11 12 - 11 H 0.000000 - 12 H 1.820440 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 7.97D-16 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.435274 -0.751963 -1.078998 - 2 9 0 -1.904049 0.396994 -0.000066 - 3 9 0 -0.435334 -0.751826 1.079103 - 4 6 0 0.321509 1.180761 -0.000039 - 5 6 0 -0.612707 0.025047 -0.000001 - 6 6 0 2.662868 -0.106445 -0.000004 - 7 1 0 1.537635 0.591386 -0.000184 - 8 1 0 0.268482 1.763940 0.911681 - 9 1 0 0.268281 1.764059 -0.911672 - 10 1 0 2.607616 -0.695724 0.908297 - 11 1 0 3.451978 0.637040 0.000116 - 12 1 0 2.607904 -0.695734 -0.908317 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.2246227 2.0976587 2.0840727 - Leave Link 202 at Sun Aug 18 23:32:07 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -25.27049 -25.27048 -25.26878 -10.79067 -10.57014 - Alpha occ. eigenvalues -- -10.54875 -1.46097 -1.36886 -1.36737 -0.89745 - Alpha occ. eigenvalues -- -0.80670 -0.76722 -0.68931 -0.68850 -0.64130 - Alpha occ. eigenvalues -- -0.57254 -0.57051 -0.53655 -0.53362 -0.50814 - Alpha occ. eigenvalues -- -0.49793 -0.49518 -0.48939 -0.48632 -0.46874 - Alpha occ. eigenvalues -- -0.27222 - Alpha virt. eigenvalues -- 0.07025 0.10897 0.12115 0.13976 0.14525 - Alpha virt. eigenvalues -- 0.18038 0.19704 0.20916 0.24366 0.24635 - Alpha virt. eigenvalues -- 0.25240 0.29991 0.31410 0.33463 0.34039 - Alpha virt. eigenvalues -- 0.34685 0.39954 0.40088 0.43847 0.47169 - Alpha virt. eigenvalues -- 0.47307 0.49681 0.50444 0.50611 0.51867 - Alpha virt. eigenvalues -- 0.53170 0.57483 0.58368 0.63404 0.64537 - Alpha virt. eigenvalues -- 0.72814 0.73390 0.75823 0.78421 0.81571 - Alpha virt. eigenvalues -- 0.85071 0.87933 0.88254 0.90231 0.90330 - Alpha virt. eigenvalues -- 0.93734 0.94523 0.94988 0.96952 0.98385 - Alpha virt. eigenvalues -- 1.01604 1.02887 1.03661 1.04546 1.07859 - Alpha virt. eigenvalues -- 1.09840 1.11039 1.13834 1.15782 1.21795 - Alpha virt. eigenvalues -- 1.22633 1.24083 1.26032 1.28521 1.33036 - Alpha virt. eigenvalues -- 1.33602 1.35761 1.38065 1.39701 1.42051 - Alpha virt. eigenvalues -- 1.47340 1.54500 1.54611 1.58469 1.71422 - Alpha virt. eigenvalues -- 1.77286 1.79246 1.86215 1.93681 2.00041 - Alpha virt. eigenvalues -- 2.00567 2.00966 2.06648 2.06840 2.09325 - Alpha virt. eigenvalues -- 2.09777 2.18603 2.19249 2.24652 2.31419 - Alpha virt. eigenvalues -- 2.35765 2.38169 2.42823 2.43436 2.45707 - Alpha virt. eigenvalues -- 2.47355 2.48491 2.55092 2.56449 2.60786 - Alpha virt. eigenvalues -- 2.61098 2.67623 2.70574 2.70574 2.77626 - Alpha virt. eigenvalues -- 2.79166 2.83363 2.84545 2.84633 2.85479 - Alpha virt. eigenvalues -- 2.87242 2.89372 2.93308 2.95292 2.95480 - Alpha virt. eigenvalues -- 2.98705 3.01113 3.04975 3.06199 3.06647 - Alpha virt. eigenvalues -- 3.07928 3.10671 3.12247 3.14277 3.21813 - Alpha virt. eigenvalues -- 3.21905 3.24690 3.26246 3.27018 3.35259 - Alpha virt. eigenvalues -- 3.35958 3.38569 3.39112 3.40743 3.41157 - Alpha virt. eigenvalues -- 3.44115 3.45838 3.49793 3.52586 3.54288 - Alpha virt. eigenvalues -- 3.56187 3.58601 3.59404 3.60807 3.63536 - Alpha virt. eigenvalues -- 3.70625 3.71899 3.77347 3.79787 3.81340 - Alpha virt. eigenvalues -- 3.81415 3.85239 3.85837 3.86048 3.89640 - Alpha virt. eigenvalues -- 3.90990 3.93513 3.97647 3.98744 4.06826 - Alpha virt. eigenvalues -- 4.08902 4.09159 4.09334 4.11050 4.12961 - Alpha virt. eigenvalues -- 4.18686 4.24730 4.36086 4.46031 4.63172 - Alpha virt. eigenvalues -- 4.64435 4.65586 4.74349 4.79472 4.83274 - Alpha virt. eigenvalues -- 4.86953 4.90452 4.91983 4.93544 4.93625 - Alpha virt. eigenvalues -- 4.98581 4.98716 5.01146 5.05230 5.10899 - Alpha virt. eigenvalues -- 5.10908 5.13033 5.16180 5.20024 5.25528 - Alpha virt. eigenvalues -- 5.26448 5.29832 5.43129 5.48829 5.61798 - Alpha virt. eigenvalues -- 5.62546 5.64617 5.67866 5.90233 6.07638 - Alpha virt. eigenvalues -- 6.13017 6.84291 6.88673 6.88958 6.89181 - Alpha virt. eigenvalues -- 6.89487 6.89551 6.89554 6.89949 6.90135 - Alpha virt. eigenvalues -- 7.00036 7.00846 7.01469 7.06135 7.10006 - Alpha virt. eigenvalues -- 7.10053 7.30222 7.39628 7.40302 7.50002 - Alpha virt. eigenvalues -- 7.57019 7.58278 8.30756 8.31215 8.33328 - Alpha virt. eigenvalues -- 8.42831 8.42920 8.45974 8.54635 8.69932 - Alpha virt. eigenvalues -- 8.76796 8.77311 8.88971 9.07334 9.07716 - Alpha virt. eigenvalues -- 9.09095 9.09884 10.52455 11.61252 11.69548 - Alpha virt. eigenvalues -- 12.10867 12.80837 13.19606 - Beta occ. eigenvalues -- -25.27047 -25.27045 -25.26791 -10.79096 -10.56406 - Beta occ. eigenvalues -- -10.54304 -1.46017 -1.36875 -1.36553 -0.88440 - Beta occ. eigenvalues -- -0.78768 -0.75796 -0.68839 -0.68511 -0.63414 - Beta occ. eigenvalues -- -0.57135 -0.56740 -0.53446 -0.52883 -0.50750 - Beta occ. eigenvalues -- -0.49136 -0.47994 -0.47665 -0.46451 -0.45207 - Beta virt. eigenvalues -- -0.06316 0.07042 0.10843 0.12326 0.14116 - Beta virt. eigenvalues -- 0.14683 0.18241 0.20036 0.21011 0.24274 - Beta virt. eigenvalues -- 0.24735 0.24822 0.30071 0.31125 0.33956 - Beta virt. eigenvalues -- 0.34627 0.35290 0.40000 0.40021 0.45186 - Beta virt. eigenvalues -- 0.47457 0.48362 0.50032 0.51154 0.51562 - Beta virt. eigenvalues -- 0.53396 0.53510 0.57522 0.58787 0.64261 - Beta virt. eigenvalues -- 0.64837 0.73182 0.73480 0.76043 0.78792 - Beta virt. eigenvalues -- 0.81797 0.85143 0.88620 0.88644 0.90331 - Beta virt. eigenvalues -- 0.90556 0.93747 0.94714 0.95143 0.97160 - Beta virt. eigenvalues -- 0.98485 1.01918 1.02446 1.03741 1.04635 - Beta virt. eigenvalues -- 1.07849 1.09888 1.11456 1.14060 1.16190 - Beta virt. eigenvalues -- 1.22139 1.22896 1.24518 1.26309 1.28548 - Beta virt. eigenvalues -- 1.33857 1.34537 1.36098 1.38810 1.40191 - Beta virt. eigenvalues -- 1.42436 1.47867 1.54883 1.55637 1.60312 - Beta virt. eigenvalues -- 1.74221 1.77300 1.80234 1.86658 1.93720 - Beta virt. eigenvalues -- 2.00191 2.00746 2.01005 2.06726 2.07235 - Beta virt. eigenvalues -- 2.09395 2.09845 2.18846 2.20255 2.25621 - Beta virt. eigenvalues -- 2.31731 2.36241 2.39854 2.44000 2.44791 - Beta virt. eigenvalues -- 2.46399 2.48294 2.49671 2.55979 2.56913 - Beta virt. eigenvalues -- 2.61655 2.62215 2.68729 2.72181 2.72628 - Beta virt. eigenvalues -- 2.79269 2.80403 2.84813 2.86493 2.87155 - Beta virt. eigenvalues -- 2.87780 2.89039 2.90847 2.95460 2.96127 - Beta virt. eigenvalues -- 2.97064 3.00043 3.03309 3.07770 3.08247 - Beta virt. eigenvalues -- 3.08607 3.08932 3.11324 3.14025 3.16255 - Beta virt. eigenvalues -- 3.22651 3.23526 3.26035 3.27134 3.27170 - Beta virt. eigenvalues -- 3.36115 3.37123 3.39967 3.40816 3.41655 - Beta virt. eigenvalues -- 3.41868 3.44847 3.46931 3.50818 3.52784 - Beta virt. eigenvalues -- 3.54656 3.56888 3.59151 3.60870 3.62889 - Beta virt. eigenvalues -- 3.64050 3.71956 3.72554 3.77717 3.80934 - Beta virt. eigenvalues -- 3.82340 3.82481 3.86350 3.86543 3.86977 - Beta virt. eigenvalues -- 3.90359 3.92006 3.93685 3.98747 3.98820 - Beta virt. eigenvalues -- 4.07176 4.08864 4.09178 4.10491 4.12111 - Beta virt. eigenvalues -- 4.13811 4.19048 4.26427 4.37180 4.48281 - Beta virt. eigenvalues -- 4.63523 4.64994 4.66248 4.76269 4.80039 - Beta virt. eigenvalues -- 4.84022 4.89092 4.91629 4.92695 4.94791 - Beta virt. eigenvalues -- 4.94936 4.99094 5.00719 5.02761 5.07311 - Beta virt. eigenvalues -- 5.12039 5.12134 5.14444 5.17909 5.21491 - Beta virt. eigenvalues -- 5.27513 5.28874 5.32504 5.45872 5.50471 - Beta virt. eigenvalues -- 5.64829 5.68324 5.70003 5.73480 5.94968 - Beta virt. eigenvalues -- 6.07870 6.13866 6.84288 6.88676 6.88960 - Beta virt. eigenvalues -- 6.89190 6.89491 6.89560 6.89571 6.89950 - Beta virt. eigenvalues -- 6.90155 7.00047 7.00871 7.01483 7.06233 - Beta virt. eigenvalues -- 7.10026 7.10071 7.30375 7.39728 7.40395 - Beta virt. eigenvalues -- 7.50033 7.57068 7.58305 8.30812 8.31242 - Beta virt. eigenvalues -- 8.33359 8.42912 8.42950 8.46085 8.54935 - Beta virt. eigenvalues -- 8.69995 8.76865 8.77432 8.89023 9.07357 - Beta virt. eigenvalues -- 9.07803 9.09152 9.09917 10.53001 11.61287 - Beta virt. eigenvalues -- 11.69728 12.11178 12.82215 13.20701 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 F 8.937457 -0.050942 -0.048629 -0.056789 0.389781 0.000276 - 2 F -0.050942 8.926018 -0.050939 -0.055178 0.399485 -0.000359 - 3 F -0.048629 -0.050939 8.937456 -0.056785 0.389779 0.000274 - 4 C -0.056789 -0.055178 -0.056785 5.392566 0.406168 -0.158320 - 5 C 0.389781 0.399485 0.389779 0.406168 3.974583 0.001026 - 6 C 0.000276 -0.000359 0.000274 -0.158320 0.001026 5.199272 - 7 H 0.001378 0.002414 0.001374 0.163457 -0.023341 0.222300 - 8 H 0.003358 0.000059 -0.000198 0.372814 -0.019639 0.001231 - 9 H -0.000197 0.000060 0.003358 0.372814 -0.019637 0.001236 - 10 H -0.000303 0.000041 0.002549 0.003198 0.000170 0.382975 - 11 H 0.000099 -0.000000 0.000099 0.003783 0.000407 0.386992 - 12 H 0.002546 0.000041 -0.000303 0.003197 0.000170 0.382965 - 7 8 9 10 11 12 - 1 F 0.001378 0.003358 -0.000197 -0.000303 0.000099 0.002546 - 2 F 0.002414 0.000059 0.000060 0.000041 -0.000000 0.000041 - 3 F 0.001374 -0.000198 0.003358 0.002549 0.000099 -0.000303 - 4 C 0.163457 0.372814 0.372814 0.003198 0.003783 0.003197 - 5 C -0.023341 -0.019639 -0.019637 0.000170 0.000407 0.000170 - 6 C 0.222300 0.001231 0.001236 0.382975 0.386992 0.382965 - 7 H 0.562791 -0.009860 -0.009859 -0.018414 -0.016298 -0.018402 - 8 H -0.009860 0.526851 -0.024992 -0.000219 -0.000092 0.000318 - 9 H -0.009859 -0.024992 0.526844 0.000318 -0.000092 -0.000219 - 10 H -0.018414 -0.000219 0.000318 0.549479 -0.027069 -0.027955 - 11 H -0.016298 -0.000092 -0.000092 -0.027069 0.556377 -0.027067 - 12 H -0.018402 0.000318 -0.000219 -0.027955 -0.027067 0.549479 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 F 0.000731 0.000119 0.000131 -0.003860 0.002558 0.001158 - 2 F 0.000119 0.036564 0.000119 -0.012782 -0.006877 -0.000399 - 3 F 0.000131 0.000119 0.000729 -0.003858 0.002558 0.001157 - 4 C -0.003860 -0.012782 -0.003858 0.817126 0.003232 -0.198272 - 5 C 0.002558 -0.006877 0.002558 0.003232 -0.020487 0.002248 - 6 C 0.001158 -0.000399 0.001157 -0.198272 0.002248 0.785499 - 7 H 0.000217 -0.000662 0.000217 -0.026245 0.006126 0.045473 - 8 H -0.000027 -0.000840 0.000273 -0.013346 0.002768 0.005508 - 9 H 0.000273 -0.000841 -0.000027 -0.013348 0.002768 0.005508 - 10 H -0.000057 0.000019 -0.000071 0.008139 -0.000204 -0.014943 - 11 H -0.000019 0.000004 -0.000019 0.006957 -0.000098 -0.012892 - 12 H -0.000071 0.000019 -0.000057 0.008139 -0.000204 -0.014947 - 7 8 9 10 11 12 - 1 F 0.000217 -0.000027 0.000273 -0.000057 -0.000019 -0.000071 - 2 F -0.000662 -0.000840 -0.000841 0.000019 0.000004 0.000019 - 3 F 0.000217 0.000273 -0.000027 -0.000071 -0.000019 -0.000057 - 4 C -0.026245 -0.013346 -0.013348 0.008139 0.006957 0.008139 - 5 C 0.006126 0.002768 0.002768 -0.000204 -0.000098 -0.000204 - 6 C 0.045473 0.005508 0.005508 -0.014943 -0.012892 -0.014947 - 7 H -0.120441 0.005345 0.005343 0.002482 0.002285 0.002482 - 8 H 0.005345 -0.028739 0.004054 -0.000332 -0.000273 -0.000203 - 9 H 0.005343 0.004054 -0.028735 -0.000203 -0.000273 -0.000332 - 10 H 0.002482 -0.000332 -0.000203 -0.024280 0.004660 0.004917 - 11 H 0.002285 -0.000273 -0.000273 0.004660 -0.024363 0.004661 - 12 H 0.002482 -0.000203 -0.000332 0.004917 0.004661 -0.024275 - Mulliken charges and spin densities: - 1 2 - 1 F -0.178034 0.001152 - 2 F -0.170702 0.014445 - 3 F -0.178035 0.001150 - 4 C -0.390926 0.571881 - 5 C 0.501050 -0.005611 - 6 C -0.419868 0.605097 - 7 H 0.142461 -0.077377 - 8 H 0.150367 -0.025813 - 9 H 0.150366 -0.025812 - 10 H 0.135230 -0.019873 - 11 H 0.122861 -0.019369 - 12 H 0.135228 -0.019870 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 F -0.178034 0.001152 - 2 F -0.170702 0.014445 - 3 F -0.178035 0.001150 - 4 C -0.090192 0.520256 - 5 C 0.501050 -0.005611 - 6 C 0.115913 0.468608 - Electronic spatial extent (au): = 656.2865 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 1.8730 Y= 1.5724 Z= -0.0000 Tot= 2.4455 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -36.0030 YY= -34.2319 ZZ= -35.6616 - XY= 0.5480 XZ= 0.0001 YZ= -0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.7041 YY= 1.0669 ZZ= -0.3628 - XY= 0.5480 XZ= 0.0001 YZ= -0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -14.4448 YYY= -5.6169 ZZZ= 0.0001 XYY= -5.9445 - XXY= -2.8132 XXZ= -0.0000 XZZ= -5.9230 YZZ= -0.5591 - YYZ= 0.0000 XYZ= 0.0006 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -523.0489 YYYY= -143.9695 ZZZZ= -111.1045 XXXY= 11.7554 - XXXZ= -0.0013 YYYX= 1.1004 YYYZ= -0.0005 ZZZX= 0.0002 - ZZZY= 0.0005 XXYY= -110.4689 XXZZ= -104.3895 YYZZ= -39.3054 - XXYZ= 0.0020 YYXZ= 0.0005 ZZXY= -2.9294 - N-N= 2.699477101708D+02 E-N=-1.527069151587D+03 KE= 4.153985140783D+02 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 F(19) -0.00028 -1.18928 -0.42436 -0.39670 - 2 F(19) 0.02682 112.83142 40.26106 37.63651 - 3 F(19) -0.00028 -1.19454 -0.42624 -0.39846 - 4 C(13) 0.25505 286.72729 102.31143 95.64193 - 5 C(13) -0.01824 -20.50132 -7.31538 -6.83850 - 6 C(13) 0.23049 259.11257 92.45781 86.43065 - 7 H(1) -0.03567 -159.42967 -56.88847 -53.18002 - 8 H(1) -0.00735 -32.83444 -11.71615 -10.95239 - 9 H(1) -0.00734 -32.82704 -11.71350 -10.94992 - 10 H(1) -0.00674 -30.11476 -10.74570 -10.04520 - 11 H(1) -0.00618 -27.63375 -9.86041 -9.21763 - 12 H(1) -0.00674 -30.10803 -10.74329 -10.04296 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.004428 -0.008666 0.004238 - 2 Atom 0.115622 -0.026365 -0.089257 - 3 Atom 0.004434 -0.008673 0.004240 - 4 Atom 0.489591 -0.164621 -0.324970 - 5 Atom -0.004014 0.016731 -0.012717 - 6 Atom 0.382327 -0.050598 -0.331728 - 7 Atom 0.148197 -0.033538 -0.114659 - 8 Atom -0.009888 -0.010290 0.020178 - 9 Atom -0.009888 -0.010281 0.020169 - 10 Atom -0.013932 -0.006750 0.020682 - 11 Atom 0.029823 0.013828 -0.043652 - 12 Atom -0.013935 -0.006751 0.020686 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.006477 0.014181 0.007419 - 2 Atom 0.116821 0.000013 0.000009 - 3 Atom 0.006461 -0.014178 -0.007401 - 4 Atom -0.365647 -0.000097 0.000044 - 5 Atom -0.000505 -0.000001 0.000002 - 6 Atom -0.448431 0.000103 -0.000065 - 7 Atom -0.144978 0.000006 -0.000005 - 8 Atom -0.015056 -0.001550 0.040080 - 9 Atom -0.015063 0.001553 -0.040081 - 10 Atom -0.014310 -0.005727 -0.040670 - 11 Atom 0.027329 0.000011 0.000005 - 12 Atom -0.014321 0.005718 0.040665 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.0120 -6.050 -2.159 -2.018 -0.0034 0.9111 -0.4122 - 1 F(19) Bbb -0.0096 -4.846 -1.729 -1.616 0.7422 -0.2739 -0.6116 - Bcc 0.0217 10.896 3.888 3.634 0.6701 0.3080 0.6753 - - Baa -0.0921 -46.241 -16.500 -15.424 -0.4902 0.8716 -0.0004 - 2 F(19) Bbb -0.0893 -44.827 -15.995 -14.953 -0.0002 0.0003 1.0000 - Bcc 0.1813 91.069 32.496 30.377 0.8716 0.4902 0.0001 - - Baa -0.0120 -6.046 -2.157 -2.017 -0.0032 0.9114 0.4116 - 3 F(19) Bbb -0.0096 -4.842 -1.728 -1.615 0.7420 -0.2737 0.6119 - Bcc 0.0217 10.888 3.885 3.632 -0.6704 -0.3074 0.6754 - - Baa -0.3281 -44.031 -15.711 -14.687 0.4082 0.9129 -0.0002 - 4 C(13) Bbb -0.3250 -43.608 -15.560 -14.546 0.0002 0.0001 1.0000 - Bcc 0.6531 87.639 31.272 29.233 0.9129 -0.4082 -0.0001 - - Baa -0.0127 -1.707 -0.609 -0.569 0.0001 -0.0001 1.0000 - 5 C(13) Bbb -0.0040 -0.540 -0.193 -0.180 0.9997 0.0243 -0.0001 - Bcc 0.0167 2.247 0.802 0.749 -0.0243 0.9997 0.0001 - - Baa -0.3321 -44.562 -15.901 -14.864 0.5316 0.8470 0.0020 - 6 C(13) Bbb -0.3317 -44.515 -15.884 -14.849 -0.0012 -0.0016 1.0000 - Bcc 0.6638 89.076 31.785 29.713 0.8470 -0.5316 0.0001 - - Baa -0.1147 -61.176 -21.829 -20.406 0.0007 0.0013 1.0000 - 7 H(1) Bbb -0.1138 -60.703 -21.660 -20.248 0.4842 0.8749 -0.0015 - Bcc 0.2284 121.880 43.490 40.655 0.8749 -0.4842 0.0000 - - Baa -0.0422 -22.505 -8.030 -7.507 0.3458 0.7932 -0.5012 - 8 H(1) Bbb -0.0073 -3.900 -1.392 -1.301 0.9233 -0.1923 0.3325 - Bcc 0.0495 26.405 9.422 8.808 -0.1674 0.5778 0.7989 - - Baa -0.0422 -22.505 -8.030 -7.507 0.3459 0.7932 0.5013 - 9 H(1) Bbb -0.0073 -3.900 -1.392 -1.301 0.9232 -0.1923 -0.3327 - Bcc 0.0495 26.405 9.422 8.808 0.1675 -0.5778 0.7988 - - Baa -0.0436 -23.237 -8.292 -7.751 0.4526 0.7346 0.5055 - 10 H(1) Bbb -0.0066 -3.498 -1.248 -1.167 0.8897 -0.3339 -0.3115 - Bcc 0.0501 26.735 9.540 8.918 0.0600 -0.5907 0.8047 - - Baa -0.0437 -23.290 -8.311 -7.769 -0.0001 -0.0000 1.0000 - 11 H(1) Bbb -0.0066 -3.548 -1.266 -1.183 -0.5996 0.8003 -0.0001 - Bcc 0.0503 26.838 9.577 8.952 0.8003 0.5996 0.0001 - - Baa -0.0436 -23.237 -8.292 -7.751 0.4528 0.7346 -0.5053 - 12 H(1) Bbb -0.0066 -3.498 -1.248 -1.167 0.8896 -0.3339 0.3117 - Bcc 0.0501 26.735 9.540 8.918 -0.0602 0.5907 0.8047 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sun Aug 18 23:32:07 2019, MaxMem= 671088640 cpu: 8.6 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l9999.exe) - - Test job not archived. - 1\1\GINC-C0280\FTS\UM062X\CC-pVTZ\C3H6F3(2)\FARINA.D\18-Aug-2019\0\\#p - m062x/cc-pVTZ opt=(ts,calcfc,noeigentest,maxcycles=900) freq scf=(max - cycle=900) IOP(7/33=1,2/16=3)\\Gaussian input prepared by ASE\\0,2\F,- - 0.4574391447,-0.6419331308,-1.2137155977\F,-1.9744843511,0.431376496,- - 0.1237275438\F,-0.5610893734,-0.8018761953,0.9359522218\C,0.2497482787 - ,1.2015096274,0.0408343918\C,-0.6852262676,0.0538040317,-0.0896502119\ - C,2.5863597417,-0.0941932004,0.056981909\H,1.4635422721,0.6075143444,0 - .0549478418\H,0.1539455097,1.7157202153,0.9898096716\H,0.2412676038,1. - 8510892486,-0.8264142673\H,2.4866366002,-0.748930781,0.9152869915\H,3. - 3757345956,0.6431611281,0.1500515106\H,2.5741235349,-0.6141927839,-0.8 - 942099173\\Version=EM64L-G16RevA.03\State=2-A\HF=-417.3869669\S2=0.758 - 827\S2-1=0.\S2A=0.750041\RMSD=4.939e-09\RMSF=1.184e-06\Dipole=0.737010 - 2,0.6131307,0.0811689\Quadrupole=-0.5216222,0.7831653,-0.2615431,0.408 - 8099,0.018345,0.0980797\PG=C01 [X(C3H6F3)]\\@ - - - Luck is a matter of preparation meeting opportunity. - -- Oprah Winfrey - Leave Link 9999 at Sun Aug 18 23:32:07 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - Job cpu time: 0 days 8 hours 24 minutes 11.9 seconds. - Elapsed time: 0 days 0 hours 25 minutes 20.1 seconds. - File lengths (MBytes): RWF= 1376 Int= 0 D2E= 0 Chk= 32 Scr= 32 - Normal termination of Gaussian 16 at Sun Aug 18 23:32:07 2019. - (Enter /shared/centos7/gaussian/g16/l1.exe) - Link1: Proceeding to internal job step number 2. - ---------------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk UM062X/CC-pVTZ Fr - eq - ---------------------------------------------------------------------- - 1/5=1,6=900,10=4,11=1,29=7,30=1,38=1,40=1/1,3; - 2/12=2,40=1/2; - 3/5=16,6=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,116=2,140=1/1,2,3; - 4/5=101/1; - 5/5=2,7=900,38=6,98=1/2; - 8/6=4,10=90,11=11/1; - 11/6=1,8=1,9=11,15=111,16=1/1,2,10; - 10/6=1/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/8=1,10=1,25=1/1,2,3,16; - 1/5=1,6=900,10=4,11=1,30=1/3; - 99//99; - Leave Link 1 at Sun Aug 18 23:32:07 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l101.exe) - Structure from the checkpoint file: "./Gau-35216.chk" - ------------------------------ - Gaussian input prepared by ASE - ------------------------------ - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. (old form). - F,0,-0.4574391447,-0.6419331308,-1.2137155977 - F,0,-1.9744843511,0.431376496,-0.1237275438 - F,0,-0.5610893734,-0.8018761953,0.9359522218 - C,0,0.2497482787,1.2015096274,0.0408343918 - C,0,-0.6852262676,0.0538040317,-0.0896502119 - C,0,2.5863597417,-0.0941932004,0.056981909 - H,0,1.4635422721,0.6075143444,0.0549478418 - H,0,0.1539455097,1.7157202153,0.9898096716 - H,0,0.2412676038,1.8510892486,-0.8264142673 - H,0,2.4866366002,-0.748930781,0.9152869915 - H,0,3.3757345956,0.6431611281,0.1500515106 - H,0,2.5741235349,-0.6141927839,-0.8942099173 - Recover connectivity data from disk. - ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 12 NQM= 12 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 19 19 19 12 12 12 1 1 1 1 - AtmWgt= 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 1 1 1 0 0 0 1 1 1 1 - AtZEff= 6.7500000 6.7500000 6.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 2.6288670 2.6288670 2.6288670 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 9.0000000 9.0000000 9.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - - Atom 11 12 - IAtWgt= 1 1 - AtmWgt= 1.0078250 1.0078250 - NucSpn= 1 1 - AtZEff= 1.0000000 1.0000000 - NQMom= 0.0000000 0.0000000 - NMagM= 2.7928460 2.7928460 - AtZNuc= 1.0000000 1.0000000 - Leave Link 101 at Sun Aug 18 23:32:08 2019, MaxMem= 671088640 cpu: 3.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,5) 1.3414 calculate D2E/DX2 analytically ! - ! R2 R(2,5) 1.3438 calculate D2E/DX2 analytically ! - ! R3 R(3,5) 1.3414 calculate D2E/DX2 analytically ! - ! R4 R(4,5) 1.4861 calculate D2E/DX2 analytically ! - ! R5 R(4,7) 1.3514 calculate D2E/DX2 analytically ! - ! R6 R(4,8) 1.0836 calculate D2E/DX2 analytically ! - ! R7 R(4,9) 1.0836 calculate D2E/DX2 analytically ! - ! R8 R(6,7) 1.3241 calculate D2E/DX2 analytically ! - ! R9 R(6,10) 1.0841 calculate D2E/DX2 analytically ! - ! R10 R(6,11) 1.0842 calculate D2E/DX2 analytically ! - ! R11 R(6,12) 1.0841 calculate D2E/DX2 analytically ! - ! A1 A(5,4,7) 103.0938 calculate D2E/DX2 analytically ! - ! A2 A(5,4,8) 112.8156 calculate D2E/DX2 analytically ! - ! A3 A(5,4,9) 112.8163 calculate D2E/DX2 analytically ! - ! A4 A(7,4,8) 106.1912 calculate D2E/DX2 analytically ! - ! A5 A(7,4,9) 106.1933 calculate D2E/DX2 analytically ! - ! A6 A(8,4,9) 114.5673 calculate D2E/DX2 analytically ! - ! A7 A(1,5,2) 106.7014 calculate D2E/DX2 analytically ! - ! A8 A(1,5,3) 107.1042 calculate D2E/DX2 analytically ! - ! A9 A(1,5,4) 111.549 calculate D2E/DX2 analytically ! - ! A10 A(2,5,3) 106.7019 calculate D2E/DX2 analytically ! - ! A11 A(2,5,4) 112.8821 calculate D2E/DX2 analytically ! - ! A12 A(3,5,4) 111.5483 calculate D2E/DX2 analytically ! - ! A13 A(7,6,10) 104.0801 calculate D2E/DX2 analytically ! - ! A14 A(7,6,11) 104.8994 calculate D2E/DX2 analytically ! - ! A15 A(7,6,12) 104.0803 calculate D2E/DX2 analytically ! - ! A16 A(10,6,11) 114.1888 calculate D2E/DX2 analytically ! - ! A17 A(10,6,12) 113.8233 calculate D2E/DX2 analytically ! - ! A18 A(11,6,12) 114.1888 calculate D2E/DX2 analytically ! - ! A19 A(4,7,6) 174.0505 calculate D2E/DX2 analytically ! - ! D1 D(7,4,5,1) -59.8554 calculate D2E/DX2 analytically ! - ! D2 D(7,4,5,2) -179.9904 calculate D2E/DX2 analytically ! - ! D3 D(7,4,5,3) 59.8745 calculate D2E/DX2 analytically ! - ! D4 D(8,4,5,1) -173.9621 calculate D2E/DX2 analytically ! - ! D5 D(8,4,5,2) 65.9029 calculate D2E/DX2 analytically ! - ! D6 D(8,4,5,3) -54.2322 calculate D2E/DX2 analytically ! - ! D7 D(9,4,5,1) 54.254 calculate D2E/DX2 analytically ! - ! D8 D(9,4,5,2) -65.881 calculate D2E/DX2 analytically ! - ! D9 D(9,4,5,3) 173.9839 calculate D2E/DX2 analytically ! - ! D10 D(5,4,7,6) -0.1339 calculate D2E/DX2 analytically ! - ! D11 D(8,4,7,6) 118.6886 calculate D2E/DX2 analytically ! - ! D12 D(9,4,7,6) -118.958 calculate D2E/DX2 analytically ! - ! D13 D(10,6,7,4) -59.6054 calculate D2E/DX2 analytically ! - ! D14 D(11,6,7,4) -179.8616 calculate D2E/DX2 analytically ! - ! D15 D(12,6,7,4) 59.8822 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 2 maximum allowed number of steps= 2. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:32:08 2019, MaxMem= 671088640 cpu: 0.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.457439 -0.641933 -1.213716 - 2 9 0 -1.974484 0.431376 -0.123728 - 3 9 0 -0.561089 -0.801876 0.935952 - 4 6 0 0.249748 1.201510 0.040834 - 5 6 0 -0.685226 0.053804 -0.089650 - 6 6 0 2.586360 -0.094193 0.056982 - 7 1 0 1.463542 0.607514 0.054948 - 8 1 0 0.153946 1.715720 0.989810 - 9 1 0 0.241268 1.851089 -0.826414 - 10 1 0 2.486637 -0.748931 0.915287 - 11 1 0 3.375735 0.643161 0.150052 - 12 1 0 2.574124 -0.614193 -0.894210 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 F 0.000000 - 2 F 2.154413 0.000000 - 3 F 2.158100 2.154418 0.000000 - 4 C 2.339293 2.359533 2.339284 0.000000 - 5 C 1.341440 1.343841 1.341439 1.486079 0.000000 - 6 C 3.343561 4.594581 3.343627 2.671864 3.278213 - 7 H 2.619312 3.447169 2.619482 1.351416 2.223670 - 8 H 3.284485 2.723916 2.617722 1.083580 2.152071 - 9 H 2.617891 2.723768 3.284500 1.083580 2.152080 - 10 H 3.634788 4.730146 3.048256 3.093955 3.422718 - 11 H 4.266679 5.361404 4.266656 3.177337 4.110499 - 12 H 3.048479 4.730401 3.635145 3.094156 3.422995 - 6 7 8 9 10 - 6 C 0.000000 - 7 H 1.324053 0.000000 - 8 H 3.172159 1.953748 0.000000 - 9 H 3.172376 1.953774 1.823354 0.000000 - 10 H 1.084119 1.904429 3.394334 3.851663 0.000000 - 11 H 1.084189 1.914888 3.497928 3.498208 1.820440 - 12 H 1.084120 1.904432 3.851660 3.394765 1.816614 - 11 12 - 11 H 0.000000 - 12 H 1.820440 0.000000 - Stoichiometry C3H6F3(2) - Framework group C1[X(C3H6F3)] - Deg. of freedom 30 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.69D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 9 0 -0.435274 -0.751963 -1.078998 - 2 9 0 -1.904049 0.396994 -0.000066 - 3 9 0 -0.435334 -0.751826 1.079103 - 4 6 0 0.321509 1.180761 -0.000039 - 5 6 0 -0.612707 0.025047 -0.000001 - 6 6 0 2.662868 -0.106445 -0.000004 - 7 1 0 1.537635 0.591386 -0.000184 - 8 1 0 0.268482 1.763940 0.911681 - 9 1 0 0.268281 1.764059 -0.911672 - 10 1 0 2.607616 -0.695724 0.908297 - 11 1 0 3.451978 0.637040 0.000116 - 12 1 0 2.607904 -0.695734 -0.908317 - --------------------------------------------------------------------- - Rotational constants (GHZ): 5.2246227 2.0976587 2.0840727 - Leave Link 202 at Sun Aug 18 23:32:08 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 18 primitive shells out of 204 were deleted. - There are 300 symmetry adapted cartesian basis functions of A symmetry. - There are 264 symmetry adapted basis functions of A symmetry. - 264 basis functions, 414 primitive gaussians, 300 cartesian basis functions - 26 alpha electrons 25 beta electrons - nuclear repulsion energy 269.9477101708 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sun Aug 18 23:32:08 2019, MaxMem= 671088640 cpu: 1.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 264 RedAO= T EigKep= 6.92D-04 NBF= 264 - NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 300 300 300 300 300 MxSgAt= 12 MxSgA2= 12. - Leave Link 302 at Sun Aug 18 23:32:08 2019, MaxMem= 671088640 cpu: 6.7 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sun Aug 18 23:32:08 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "./Gau-35216.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - Leave Link 401 at Sun Aug 18 23:32:09 2019, MaxMem= 671088640 cpu: 7.7 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Integral symmetry usage will be decided dynamically. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 670899936 LenY= 670809495 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Fock matrices will be formed incrementally for 20 cycles. - - Cycle 1 Pass 1 IDiag 1: - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - E= -417.386966888057 - DIIS: error= 2.43D-08 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -417.386966888057 IErMin= 1 ErrMin= 2.43D-08 - ErrMax= 2.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-14 BMatP= 6.09D-14 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.389 Goal= None Shift= 0.000 - RMSDP=6.41D-10 MaxDP=2.26D-08 OVMax= 1.79D-07 - - SCF Done: E(UM062X) = -417.386966888 A.U. after 1 cycles - NFock= 1 Conv=0.64D-09 -V/T= 2.0048 - = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - = 0.000000000000E+00 - KE= 4.153985146967D+02 PE=-1.527069152206D+03 EE= 4.243359604501D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7588, after 0.7500 - Leave Link 502 at Sun Aug 18 23:32:14 2019, MaxMem= 671088640 cpu: 109.9 elap: 5.5 - (Enter /shared/centos7/gaussian/g16/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 264 - NBasis= 264 NAE= 26 NBE= 25 NFC= 0 NFV= 0 - NROrb= 264 NOA= 26 NOB= 25 NVA= 238 NVB= 239 - - **** Warning!!: The largest alpha MO coefficient is 0.11939891D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.11943594D+02 - - Leave Link 801 at Sun Aug 18 23:32:14 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l1101.exe) - Using compressed storage, NAtomX= 12. - Will process 13 centers per pass. - Leave Link 1101 at Sun Aug 18 23:32:15 2019, MaxMem= 671088640 cpu: 11.8 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Sun Aug 18 23:32:15 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 12. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 671087640. - G2DrvN: will do 13 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Sun Aug 18 23:34:21 2019, MaxMem= 671088640 cpu: 2506.2 elap: 125.4 - (Enter /shared/centos7/gaussian/g16/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=111111111111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - 3577 words used for storage of precomputed grid. - Two-electron integrals replicated using symmetry. - MDV= 671088640 using IRadAn= 1. - Solving linear equations simultaneously, MaxMat= 380. - FoF2E skips out because all densities are zero. - CalDSu exits because no D1Ps are significant. - FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 960000000 NMat= 36 IRICut= 90 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 - Integrals replicated using symmetry in FoFCou. - Raff kept on since 93.64% of shell-pairs survive, threshold= 0.20 IRatSp=94. - There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 36 vectors produced by pass 0 Test12= 3.12D-14 2.56D-09 XBig12= 4.90D+01 4.24D+00. - AX will form 36 AO Fock derivatives at one time. - 36 vectors produced by pass 1 Test12= 3.12D-14 2.56D-09 XBig12= 3.00D+00 2.72D-01. - 36 vectors produced by pass 2 Test12= 3.12D-14 2.56D-09 XBig12= 1.18D-01 6.69D-02. - 36 vectors produced by pass 3 Test12= 3.12D-14 2.56D-09 XBig12= 2.01D-03 7.08D-03. - 36 vectors produced by pass 4 Test12= 3.12D-14 2.56D-09 XBig12= 2.09D-05 6.93D-04. - 36 vectors produced by pass 5 Test12= 3.12D-14 2.56D-09 XBig12= 1.98D-07 5.72D-05. - 36 vectors produced by pass 6 Test12= 3.12D-14 2.56D-09 XBig12= 1.51D-09 6.75D-06. - 19 vectors produced by pass 7 Test12= 3.12D-14 2.56D-09 XBig12= 1.32D-11 3.81D-07. - 3 vectors produced by pass 8 Test12= 3.12D-14 2.56D-09 XBig12= 1.05D-13 4.39D-08. - 1 vectors produced by pass 9 Test12= 3.12D-14 2.56D-09 XBig12= 7.71D-16 4.16D-09. - InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 - Solved reduced A of dimension 275 with 39 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 45.93 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Sun Aug 18 23:37:53 2019, MaxMem= 671088640 cpu: 4241.9 elap: 212.2 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -25.27049 -25.27048 -25.26878 -10.79067 -10.57014 - Alpha occ. eigenvalues -- -10.54875 -1.46097 -1.36886 -1.36737 -0.89745 - Alpha occ. eigenvalues -- -0.80670 -0.76722 -0.68931 -0.68850 -0.64130 - Alpha occ. eigenvalues -- -0.57254 -0.57051 -0.53655 -0.53362 -0.50814 - Alpha occ. eigenvalues -- -0.49793 -0.49518 -0.48939 -0.48632 -0.46874 - Alpha occ. eigenvalues -- -0.27222 - Alpha virt. eigenvalues -- 0.07025 0.10897 0.12115 0.13976 0.14525 - Alpha virt. eigenvalues -- 0.18038 0.19704 0.20916 0.24366 0.24635 - Alpha virt. eigenvalues -- 0.25240 0.29991 0.31410 0.33463 0.34039 - Alpha virt. eigenvalues -- 0.34685 0.39954 0.40088 0.43847 0.47169 - Alpha virt. eigenvalues -- 0.47307 0.49681 0.50444 0.50611 0.51867 - Alpha virt. eigenvalues -- 0.53170 0.57483 0.58368 0.63404 0.64537 - Alpha virt. eigenvalues -- 0.72814 0.73390 0.75823 0.78421 0.81571 - Alpha virt. eigenvalues -- 0.85071 0.87933 0.88254 0.90231 0.90330 - Alpha virt. eigenvalues -- 0.93734 0.94523 0.94988 0.96952 0.98385 - Alpha virt. eigenvalues -- 1.01604 1.02887 1.03661 1.04546 1.07859 - Alpha virt. eigenvalues -- 1.09840 1.11039 1.13834 1.15782 1.21795 - Alpha virt. eigenvalues -- 1.22633 1.24083 1.26032 1.28521 1.33036 - Alpha virt. eigenvalues -- 1.33602 1.35761 1.38065 1.39701 1.42051 - Alpha virt. eigenvalues -- 1.47340 1.54500 1.54611 1.58469 1.71422 - Alpha virt. eigenvalues -- 1.77286 1.79246 1.86215 1.93681 2.00041 - Alpha virt. eigenvalues -- 2.00567 2.00966 2.06648 2.06840 2.09325 - Alpha virt. eigenvalues -- 2.09777 2.18603 2.19249 2.24652 2.31419 - Alpha virt. eigenvalues -- 2.35765 2.38169 2.42823 2.43436 2.45707 - Alpha virt. eigenvalues -- 2.47355 2.48491 2.55092 2.56449 2.60786 - Alpha virt. eigenvalues -- 2.61098 2.67623 2.70574 2.70574 2.77626 - Alpha virt. eigenvalues -- 2.79166 2.83363 2.84545 2.84633 2.85479 - Alpha virt. eigenvalues -- 2.87242 2.89372 2.93308 2.95292 2.95480 - Alpha virt. eigenvalues -- 2.98705 3.01113 3.04975 3.06199 3.06647 - Alpha virt. eigenvalues -- 3.07928 3.10671 3.12247 3.14277 3.21813 - Alpha virt. eigenvalues -- 3.21905 3.24690 3.26246 3.27018 3.35259 - Alpha virt. eigenvalues -- 3.35958 3.38569 3.39112 3.40743 3.41157 - Alpha virt. eigenvalues -- 3.44115 3.45838 3.49793 3.52586 3.54288 - Alpha virt. eigenvalues -- 3.56187 3.58601 3.59404 3.60807 3.63536 - Alpha virt. eigenvalues -- 3.70625 3.71899 3.77347 3.79787 3.81340 - Alpha virt. eigenvalues -- 3.81415 3.85239 3.85837 3.86048 3.89640 - Alpha virt. eigenvalues -- 3.90990 3.93513 3.97647 3.98744 4.06826 - Alpha virt. eigenvalues -- 4.08902 4.09159 4.09334 4.11050 4.12961 - Alpha virt. eigenvalues -- 4.18686 4.24730 4.36086 4.46031 4.63172 - Alpha virt. eigenvalues -- 4.64435 4.65586 4.74349 4.79472 4.83274 - Alpha virt. eigenvalues -- 4.86953 4.90452 4.91983 4.93544 4.93625 - Alpha virt. eigenvalues -- 4.98581 4.98716 5.01146 5.05230 5.10899 - Alpha virt. eigenvalues -- 5.10908 5.13033 5.16180 5.20024 5.25528 - Alpha virt. eigenvalues -- 5.26448 5.29832 5.43129 5.48829 5.61798 - Alpha virt. eigenvalues -- 5.62546 5.64617 5.67866 5.90233 6.07638 - Alpha virt. eigenvalues -- 6.13017 6.84291 6.88673 6.88958 6.89181 - Alpha virt. eigenvalues -- 6.89487 6.89551 6.89554 6.89949 6.90135 - Alpha virt. eigenvalues -- 7.00036 7.00846 7.01469 7.06135 7.10006 - Alpha virt. eigenvalues -- 7.10053 7.30222 7.39628 7.40302 7.50002 - Alpha virt. eigenvalues -- 7.57019 7.58278 8.30756 8.31215 8.33328 - Alpha virt. eigenvalues -- 8.42831 8.42920 8.45974 8.54635 8.69932 - Alpha virt. eigenvalues -- 8.76796 8.77311 8.88971 9.07334 9.07716 - Alpha virt. eigenvalues -- 9.09095 9.09884 10.52455 11.61252 11.69548 - Alpha virt. eigenvalues -- 12.10867 12.80837 13.19606 - Beta occ. eigenvalues -- -25.27047 -25.27045 -25.26791 -10.79096 -10.56406 - Beta occ. eigenvalues -- -10.54304 -1.46017 -1.36875 -1.36553 -0.88440 - Beta occ. eigenvalues -- -0.78768 -0.75796 -0.68839 -0.68511 -0.63414 - Beta occ. eigenvalues -- -0.57135 -0.56740 -0.53446 -0.52883 -0.50750 - Beta occ. eigenvalues -- -0.49136 -0.47994 -0.47665 -0.46451 -0.45207 - Beta virt. eigenvalues -- -0.06316 0.07042 0.10843 0.12326 0.14116 - Beta virt. eigenvalues -- 0.14683 0.18241 0.20036 0.21011 0.24274 - Beta virt. eigenvalues -- 0.24735 0.24822 0.30071 0.31125 0.33956 - Beta virt. eigenvalues -- 0.34627 0.35290 0.40000 0.40021 0.45186 - Beta virt. eigenvalues -- 0.47457 0.48362 0.50032 0.51154 0.51562 - Beta virt. eigenvalues -- 0.53396 0.53510 0.57522 0.58787 0.64261 - Beta virt. eigenvalues -- 0.64837 0.73182 0.73480 0.76043 0.78792 - Beta virt. eigenvalues -- 0.81797 0.85143 0.88620 0.88644 0.90331 - Beta virt. eigenvalues -- 0.90556 0.93747 0.94714 0.95143 0.97160 - Beta virt. eigenvalues -- 0.98485 1.01918 1.02446 1.03741 1.04635 - Beta virt. eigenvalues -- 1.07849 1.09888 1.11456 1.14060 1.16190 - Beta virt. eigenvalues -- 1.22139 1.22896 1.24518 1.26309 1.28548 - Beta virt. eigenvalues -- 1.33857 1.34537 1.36098 1.38810 1.40191 - Beta virt. eigenvalues -- 1.42436 1.47867 1.54883 1.55637 1.60312 - Beta virt. eigenvalues -- 1.74221 1.77300 1.80234 1.86658 1.93720 - Beta virt. eigenvalues -- 2.00191 2.00746 2.01005 2.06726 2.07235 - Beta virt. eigenvalues -- 2.09395 2.09845 2.18846 2.20255 2.25621 - Beta virt. eigenvalues -- 2.31731 2.36241 2.39854 2.44000 2.44791 - Beta virt. eigenvalues -- 2.46399 2.48294 2.49671 2.55979 2.56913 - Beta virt. eigenvalues -- 2.61655 2.62215 2.68729 2.72181 2.72628 - Beta virt. eigenvalues -- 2.79269 2.80403 2.84813 2.86493 2.87155 - Beta virt. eigenvalues -- 2.87780 2.89039 2.90847 2.95460 2.96127 - Beta virt. eigenvalues -- 2.97064 3.00043 3.03309 3.07770 3.08247 - Beta virt. eigenvalues -- 3.08607 3.08932 3.11324 3.14025 3.16255 - Beta virt. eigenvalues -- 3.22651 3.23526 3.26035 3.27134 3.27170 - Beta virt. eigenvalues -- 3.36115 3.37123 3.39967 3.40816 3.41655 - Beta virt. eigenvalues -- 3.41868 3.44847 3.46931 3.50818 3.52784 - Beta virt. eigenvalues -- 3.54656 3.56888 3.59151 3.60870 3.62889 - Beta virt. eigenvalues -- 3.64050 3.71956 3.72554 3.77717 3.80934 - Beta virt. eigenvalues -- 3.82340 3.82481 3.86350 3.86543 3.86977 - Beta virt. eigenvalues -- 3.90359 3.92006 3.93685 3.98747 3.98820 - Beta virt. eigenvalues -- 4.07176 4.08864 4.09178 4.10491 4.12111 - Beta virt. eigenvalues -- 4.13811 4.19048 4.26427 4.37180 4.48281 - Beta virt. eigenvalues -- 4.63523 4.64994 4.66248 4.76269 4.80039 - Beta virt. eigenvalues -- 4.84022 4.89092 4.91629 4.92695 4.94791 - Beta virt. eigenvalues -- 4.94936 4.99094 5.00719 5.02761 5.07311 - Beta virt. eigenvalues -- 5.12039 5.12134 5.14444 5.17909 5.21491 - Beta virt. eigenvalues -- 5.27513 5.28874 5.32504 5.45872 5.50471 - Beta virt. eigenvalues -- 5.64829 5.68324 5.70003 5.73480 5.94968 - Beta virt. eigenvalues -- 6.07870 6.13866 6.84288 6.88676 6.88960 - Beta virt. eigenvalues -- 6.89190 6.89491 6.89560 6.89571 6.89950 - Beta virt. eigenvalues -- 6.90155 7.00047 7.00871 7.01483 7.06233 - Beta virt. eigenvalues -- 7.10026 7.10071 7.30375 7.39728 7.40395 - Beta virt. eigenvalues -- 7.50033 7.57068 7.58305 8.30812 8.31242 - Beta virt. eigenvalues -- 8.33359 8.42912 8.42950 8.46085 8.54935 - Beta virt. eigenvalues -- 8.69995 8.76865 8.77432 8.89023 9.07357 - Beta virt. eigenvalues -- 9.07803 9.09152 9.09917 10.53001 11.61287 - Beta virt. eigenvalues -- 11.69728 12.11178 12.82215 13.20701 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 F 8.937457 -0.050942 -0.048629 -0.056789 0.389781 0.000276 - 2 F -0.050942 8.926018 -0.050939 -0.055178 0.399485 -0.000359 - 3 F -0.048629 -0.050939 8.937456 -0.056785 0.389779 0.000274 - 4 C -0.056789 -0.055178 -0.056785 5.392566 0.406168 -0.158320 - 5 C 0.389781 0.399485 0.389779 0.406168 3.974583 0.001026 - 6 C 0.000276 -0.000359 0.000274 -0.158320 0.001026 5.199272 - 7 H 0.001378 0.002414 0.001374 0.163457 -0.023341 0.222300 - 8 H 0.003358 0.000059 -0.000198 0.372814 -0.019639 0.001231 - 9 H -0.000197 0.000060 0.003358 0.372814 -0.019637 0.001236 - 10 H -0.000303 0.000041 0.002549 0.003198 0.000170 0.382975 - 11 H 0.000099 -0.000000 0.000099 0.003783 0.000407 0.386992 - 12 H 0.002546 0.000041 -0.000303 0.003197 0.000170 0.382965 - 7 8 9 10 11 12 - 1 F 0.001378 0.003358 -0.000197 -0.000303 0.000099 0.002546 - 2 F 0.002414 0.000059 0.000060 0.000041 -0.000000 0.000041 - 3 F 0.001374 -0.000198 0.003358 0.002549 0.000099 -0.000303 - 4 C 0.163457 0.372814 0.372814 0.003198 0.003783 0.003197 - 5 C -0.023341 -0.019639 -0.019637 0.000170 0.000407 0.000170 - 6 C 0.222300 0.001231 0.001236 0.382975 0.386992 0.382965 - 7 H 0.562791 -0.009860 -0.009859 -0.018414 -0.016298 -0.018402 - 8 H -0.009860 0.526851 -0.024992 -0.000219 -0.000092 0.000318 - 9 H -0.009859 -0.024992 0.526844 0.000318 -0.000092 -0.000219 - 10 H -0.018414 -0.000219 0.000318 0.549479 -0.027069 -0.027955 - 11 H -0.016298 -0.000092 -0.000092 -0.027069 0.556377 -0.027067 - 12 H -0.018402 0.000318 -0.000219 -0.027955 -0.027067 0.549479 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 F 0.000731 0.000119 0.000131 -0.003860 0.002558 0.001158 - 2 F 0.000119 0.036564 0.000119 -0.012782 -0.006877 -0.000399 - 3 F 0.000131 0.000119 0.000729 -0.003858 0.002558 0.001157 - 4 C -0.003860 -0.012782 -0.003858 0.817126 0.003232 -0.198272 - 5 C 0.002558 -0.006877 0.002558 0.003232 -0.020487 0.002248 - 6 C 0.001158 -0.000399 0.001157 -0.198272 0.002248 0.785499 - 7 H 0.000217 -0.000662 0.000217 -0.026245 0.006126 0.045473 - 8 H -0.000027 -0.000840 0.000273 -0.013346 0.002768 0.005508 - 9 H 0.000273 -0.000841 -0.000027 -0.013348 0.002768 0.005508 - 10 H -0.000057 0.000019 -0.000071 0.008139 -0.000204 -0.014943 - 11 H -0.000019 0.000004 -0.000019 0.006957 -0.000098 -0.012892 - 12 H -0.000071 0.000019 -0.000057 0.008139 -0.000204 -0.014947 - 7 8 9 10 11 12 - 1 F 0.000217 -0.000027 0.000273 -0.000057 -0.000019 -0.000071 - 2 F -0.000662 -0.000840 -0.000841 0.000019 0.000004 0.000019 - 3 F 0.000217 0.000273 -0.000027 -0.000071 -0.000019 -0.000057 - 4 C -0.026245 -0.013346 -0.013348 0.008139 0.006957 0.008139 - 5 C 0.006126 0.002768 0.002768 -0.000204 -0.000098 -0.000204 - 6 C 0.045473 0.005508 0.005508 -0.014943 -0.012892 -0.014947 - 7 H -0.120441 0.005345 0.005343 0.002482 0.002285 0.002482 - 8 H 0.005345 -0.028739 0.004054 -0.000332 -0.000273 -0.000203 - 9 H 0.005343 0.004054 -0.028735 -0.000203 -0.000273 -0.000332 - 10 H 0.002482 -0.000332 -0.000203 -0.024280 0.004660 0.004917 - 11 H 0.002285 -0.000273 -0.000273 0.004660 -0.024363 0.004661 - 12 H 0.002482 -0.000203 -0.000332 0.004917 0.004661 -0.024275 - Mulliken charges and spin densities: - 1 2 - 1 F -0.178034 0.001152 - 2 F -0.170702 0.014445 - 3 F -0.178035 0.001150 - 4 C -0.390926 0.571881 - 5 C 0.501050 -0.005611 - 6 C -0.419868 0.605097 - 7 H 0.142461 -0.077377 - 8 H 0.150367 -0.025813 - 9 H 0.150366 -0.025812 - 10 H 0.135230 -0.019873 - 11 H 0.122861 -0.019369 - 12 H 0.135228 -0.019870 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 F -0.178034 0.001152 - 2 F -0.170702 0.014445 - 3 F -0.178035 0.001150 - 4 C -0.090193 0.520256 - 5 C 0.501050 -0.005611 - 6 C 0.115913 0.468608 - APT charges: - 1 - 1 F -0.533796 - 2 F -0.598987 - 3 F -0.533794 - 4 C -0.011768 - 5 C 1.604966 - 6 C 0.088173 - 7 H -0.066320 - 8 H 0.021271 - 9 H 0.021273 - 10 H 0.005013 - 11 H -0.001039 - 12 H 0.005010 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 F -0.533796 - 2 F -0.598987 - 3 F -0.533794 - 4 C 0.030775 - 5 C 1.604966 - 6 C 0.030836 - Electronic spatial extent (au): = 656.2865 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 1.8730 Y= 1.5724 Z= -0.0000 Tot= 2.4455 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -36.0030 YY= -34.2319 ZZ= -35.6616 - XY= 0.5480 XZ= 0.0001 YZ= -0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.7041 YY= 1.0669 ZZ= -0.3628 - XY= 0.5480 XZ= 0.0001 YZ= -0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -14.4448 YYY= -5.6169 ZZZ= 0.0001 XYY= -5.9445 - XXY= -2.8132 XXZ= -0.0000 XZZ= -5.9230 YZZ= -0.5591 - YYZ= 0.0000 XYZ= 0.0006 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -523.0489 YYYY= -143.9695 ZZZZ= -111.1045 XXXY= 11.7554 - XXXZ= -0.0013 YYYX= 1.1004 YYYZ= -0.0005 ZZZX= 0.0002 - ZZZY= 0.0005 XXYY= -110.4689 XXZZ= -104.3895 YYZZ= -39.3054 - XXYZ= 0.0020 YYXZ= 0.0005 ZZXY= -2.9294 - N-N= 2.699477101708D+02 E-N=-1.527069152727D+03 KE= 4.153985146967D+02 - Exact polarizability: 58.132 -7.208 41.797 0.000 -0.000 37.846 - Approx polarizability: 57.844 -7.501 46.961 0.000 -0.000 45.127 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 F(19) -0.00028 -1.18928 -0.42436 -0.39670 - 2 F(19) 0.02682 112.83142 40.26106 37.63651 - 3 F(19) -0.00028 -1.19454 -0.42624 -0.39846 - 4 C(13) 0.25505 286.72728 102.31142 95.64193 - 5 C(13) -0.01824 -20.50132 -7.31538 -6.83850 - 6 C(13) 0.23049 259.11258 92.45781 86.43065 - 7 H(1) -0.03567 -159.42966 -56.88847 -53.18001 - 8 H(1) -0.00735 -32.83445 -11.71615 -10.95239 - 9 H(1) -0.00734 -32.82703 -11.71350 -10.94992 - 10 H(1) -0.00674 -30.11482 -10.74572 -10.04522 - 11 H(1) -0.00618 -27.63377 -9.86041 -9.21763 - 12 H(1) -0.00674 -30.10796 -10.74327 -10.04294 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.004428 -0.008666 0.004238 - 2 Atom 0.115622 -0.026365 -0.089257 - 3 Atom 0.004434 -0.008673 0.004240 - 4 Atom 0.489591 -0.164621 -0.324970 - 5 Atom -0.004014 0.016731 -0.012717 - 6 Atom 0.382326 -0.050598 -0.331728 - 7 Atom 0.148197 -0.033538 -0.114659 - 8 Atom -0.009888 -0.010290 0.020178 - 9 Atom -0.009888 -0.010281 0.020169 - 10 Atom -0.013932 -0.006750 0.020682 - 11 Atom 0.029823 0.013828 -0.043652 - 12 Atom -0.013935 -0.006751 0.020686 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.006477 0.014181 0.007419 - 2 Atom 0.116821 0.000013 0.000009 - 3 Atom 0.006461 -0.014178 -0.007401 - 4 Atom -0.365647 -0.000097 0.000044 - 5 Atom -0.000505 -0.000001 0.000002 - 6 Atom -0.448431 0.000102 -0.000065 - 7 Atom -0.144978 0.000006 -0.000005 - 8 Atom -0.015056 -0.001550 0.040080 - 9 Atom -0.015063 0.001553 -0.040081 - 10 Atom -0.014310 -0.005727 -0.040670 - 11 Atom 0.027329 0.000011 0.000005 - 12 Atom -0.014321 0.005718 0.040665 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.0120 -6.050 -2.159 -2.018 -0.0034 0.9111 -0.4122 - 1 F(19) Bbb -0.0096 -4.846 -1.729 -1.616 0.7422 -0.2739 -0.6116 - Bcc 0.0217 10.896 3.888 3.634 0.6701 0.3080 0.6753 - - Baa -0.0921 -46.241 -16.500 -15.424 -0.4902 0.8716 -0.0004 - 2 F(19) Bbb -0.0893 -44.827 -15.995 -14.953 -0.0002 0.0003 1.0000 - Bcc 0.1813 91.069 32.496 30.377 0.8716 0.4902 0.0001 - - Baa -0.0120 -6.046 -2.157 -2.017 -0.0032 0.9114 0.4116 - 3 F(19) Bbb -0.0096 -4.842 -1.728 -1.615 0.7420 -0.2737 0.6119 - Bcc 0.0217 10.888 3.885 3.632 -0.6704 -0.3074 0.6754 - - Baa -0.3281 -44.031 -15.711 -14.687 0.4082 0.9129 -0.0002 - 4 C(13) Bbb -0.3250 -43.608 -15.560 -14.546 0.0002 0.0001 1.0000 - Bcc 0.6531 87.639 31.272 29.233 0.9129 -0.4082 -0.0001 - - Baa -0.0127 -1.707 -0.609 -0.569 0.0001 -0.0001 1.0000 - 5 C(13) Bbb -0.0040 -0.540 -0.193 -0.180 0.9997 0.0243 -0.0001 - Bcc 0.0167 2.247 0.802 0.749 -0.0243 0.9997 0.0001 - - Baa -0.3321 -44.562 -15.901 -14.864 0.5316 0.8470 0.0021 - 6 C(13) Bbb -0.3317 -44.515 -15.884 -14.849 -0.0012 -0.0017 1.0000 - Bcc 0.6638 89.076 31.785 29.713 0.8470 -0.5316 0.0001 - - Baa -0.1147 -61.176 -21.829 -20.406 0.0007 0.0013 1.0000 - 7 H(1) Bbb -0.1138 -60.703 -21.660 -20.248 0.4842 0.8749 -0.0015 - Bcc 0.2284 121.880 43.490 40.655 0.8749 -0.4842 0.0000 - - Baa -0.0422 -22.505 -8.030 -7.507 0.3458 0.7932 -0.5012 - 8 H(1) Bbb -0.0073 -3.900 -1.392 -1.301 0.9233 -0.1923 0.3325 - Bcc 0.0495 26.405 9.422 8.808 -0.1674 0.5778 0.7989 - - Baa -0.0422 -22.505 -8.030 -7.507 0.3459 0.7932 0.5013 - 9 H(1) Bbb -0.0073 -3.900 -1.392 -1.301 0.9232 -0.1923 -0.3327 - Bcc 0.0495 26.405 9.422 8.808 0.1675 -0.5778 0.7988 - - Baa -0.0436 -23.237 -8.292 -7.751 0.4526 0.7346 0.5055 - 10 H(1) Bbb -0.0066 -3.498 -1.248 -1.167 0.8897 -0.3339 -0.3115 - Bcc 0.0501 26.735 9.540 8.918 0.0600 -0.5907 0.8047 - - Baa -0.0437 -23.290 -8.311 -7.769 -0.0001 -0.0000 1.0000 - 11 H(1) Bbb -0.0066 -3.548 -1.266 -1.183 -0.5996 0.8003 -0.0001 - Bcc 0.0503 26.838 9.577 8.952 0.8003 0.5996 0.0001 - - Baa -0.0436 -23.237 -8.292 -7.751 0.4528 0.7346 -0.5053 - 12 H(1) Bbb -0.0066 -3.498 -1.248 -1.167 0.8896 -0.3339 0.3117 - Bcc 0.0501 26.735 9.540 8.918 -0.0602 0.5907 0.8047 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sun Aug 18 23:37:53 2019, MaxMem= 671088640 cpu: 10.2 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral second derivatives. - Leave Link 701 at Sun Aug 18 23:37:54 2019, MaxMem= 671088640 cpu: 7.2 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sun Aug 18 23:37:54 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sun Aug 18 23:40:41 2019, MaxMem= 671088640 cpu: 3351.8 elap: 167.6 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole = 7.36878136D-01 6.18637596D-01-4.94094489D-06 - Polarizability= 5.81322439D+01-7.20818115D+00 4.17967981D+01 - 2.34485670D-04-4.34075870D-05 3.78461874D+01 - Full mass-weighted force constant matrix: - Low frequencies ----1521.2905 -0.0015 -0.0010 -0.0007 2.9417 7.5375 - Low frequencies --- 14.1309 33.5466 62.9463 - ****** 1 imaginary frequencies (negative Signs) ****** - Diagonal vibrational polarizability: - 12.3407823 4.4643617 6.5176934 - Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering - activities (A**4/AMU), depolarization ratios for plane and unpolarized - incident light, reduced masses (AMU), force constants (mDyne/A), - and normal coordinates: - 1 2 3 - A A A - Frequencies -- -1521.2905 33.4185 62.9425 - Red. masses -- 1.1052 1.1714 3.1416 - Frc consts -- 1.5069 0.0008 0.0073 - IR Inten -- 64.7832 0.0047 0.1385 - Atom AN X Y Z X Y Z X Y Z - 1 9 0.00 0.00 -0.00 0.03 -0.02 0.03 -0.15 0.00 -0.07 - 2 9 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.00 0.13 - 3 9 0.00 0.00 0.00 -0.03 0.02 0.03 0.15 -0.00 -0.07 - 4 6 -0.06 0.03 0.00 0.00 -0.00 0.02 -0.00 0.00 -0.17 - 5 6 0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.05 - 6 6 -0.05 0.03 -0.00 0.00 0.00 -0.07 -0.00 -0.00 0.21 - 7 1 0.84 -0.48 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 - 8 1 0.10 -0.02 0.03 0.01 -0.01 0.02 -0.02 0.11 -0.24 - 9 1 0.10 -0.02 -0.03 -0.01 0.01 0.02 0.02 -0.11 -0.24 - 10 1 0.10 -0.04 -0.03 -0.23 -0.43 -0.36 -0.33 -0.18 0.08 - 11 1 0.07 -0.08 0.00 -0.00 0.00 0.49 -0.00 -0.00 0.65 - 12 1 0.10 -0.04 0.03 0.23 0.43 -0.36 0.33 0.18 0.08 - 4 5 6 - A A A - Frequencies -- 90.9550 324.7180 335.2788 - Red. masses -- 3.8788 5.7857 1.1756 - Frc consts -- 0.0189 0.3594 0.0779 - IR Inten -- 1.1306 2.3266 1.3304 - Atom AN X Y Z X Y Z X Y Z - 1 9 -0.14 -0.07 0.00 0.00 -0.19 0.06 0.04 0.04 -0.00 - 2 9 0.01 0.12 0.00 0.21 0.26 -0.00 0.00 0.00 0.04 - 3 9 -0.14 -0.07 -0.00 0.00 -0.19 -0.06 -0.04 -0.04 -0.00 - 4 6 0.08 -0.15 -0.00 -0.05 0.03 0.00 -0.00 0.00 -0.05 - 5 6 -0.04 -0.05 -0.00 0.10 -0.08 -0.00 0.00 -0.00 0.02 - 6 6 0.29 0.19 0.00 -0.27 0.17 -0.00 -0.00 0.00 0.01 - 7 1 0.10 -0.13 0.00 0.00 0.33 -0.00 0.00 0.00 0.36 - 8 1 0.12 -0.14 -0.00 -0.24 0.02 -0.00 -0.28 0.36 -0.30 - 9 1 0.12 -0.14 0.00 -0.24 0.03 0.01 0.28 -0.36 -0.30 - 10 1 0.47 0.18 0.00 -0.44 0.18 -0.01 0.29 -0.19 -0.09 - 11 1 0.07 0.43 0.00 -0.05 -0.07 0.00 0.00 -0.00 -0.10 - 12 1 0.47 0.18 -0.00 -0.44 0.17 0.01 -0.29 0.19 -0.09 - 7 8 9 - A A A - Frequencies -- 377.9291 497.2729 523.9043 - Red. masses -- 2.3465 1.4096 5.7040 - Frc consts -- 0.1975 0.2054 0.9224 - IR Inten -- 0.0044 0.1091 1.1145 - Atom AN X Y Z X Y Z X Y Z - 1 9 -0.13 -0.09 -0.01 -0.03 -0.02 0.02 0.13 -0.10 0.22 - 2 9 0.00 0.00 -0.09 -0.01 -0.02 0.00 -0.17 0.15 -0.00 - 3 9 0.13 0.09 -0.01 -0.03 -0.02 -0.02 0.13 -0.10 -0.22 - 4 6 -0.00 0.00 0.15 -0.04 0.09 -0.00 -0.16 0.13 -0.00 - 5 6 0.00 -0.00 -0.06 0.00 0.00 -0.00 -0.12 0.09 -0.00 - 6 6 -0.00 0.00 0.04 0.14 -0.00 -0.00 0.13 -0.14 -0.00 - 7 1 0.00 0.00 0.47 0.24 0.34 -0.00 -0.17 -0.24 -0.00 - 8 1 -0.30 -0.09 0.20 -0.18 0.10 -0.01 -0.14 0.13 -0.00 - 9 1 0.30 0.09 0.20 -0.18 0.10 0.01 -0.14 0.13 0.00 - 10 1 0.37 -0.24 -0.10 -0.21 0.00 -0.01 0.43 -0.16 0.01 - 11 1 0.00 -0.00 -0.11 0.61 -0.50 0.00 -0.24 0.25 -0.00 - 12 1 -0.37 0.24 -0.10 -0.21 0.00 0.01 0.43 -0.16 -0.01 - 10 11 12 - A A A - Frequencies -- 542.4628 605.6246 653.5596 - Red. masses -- 6.7972 3.4989 3.7622 - Frc consts -- 1.1785 0.7561 0.9468 - IR Inten -- 1.6107 15.6474 9.6832 - Atom AN X Y Z X Y Z X Y Z - 1 9 0.18 -0.20 -0.13 -0.04 -0.04 0.15 -0.13 -0.03 0.02 - 2 9 -0.00 0.00 0.33 -0.08 -0.11 -0.00 0.18 -0.13 0.00 - 3 9 -0.18 0.20 -0.13 -0.04 -0.04 -0.15 -0.13 -0.03 -0.02 - 4 6 0.00 -0.00 0.02 0.28 0.04 0.00 -0.02 0.29 -0.00 - 5 6 0.00 -0.00 -0.22 0.01 0.12 -0.00 0.13 0.05 -0.00 - 6 6 -0.00 0.00 0.03 -0.10 0.10 0.00 0.01 -0.10 0.00 - 7 1 -0.00 -0.00 0.13 0.08 0.05 0.00 -0.09 -0.06 -0.00 - 8 1 -0.16 -0.42 0.28 0.57 0.06 0.00 -0.14 0.28 0.00 - 9 1 0.16 0.42 0.28 0.57 0.06 -0.00 -0.14 0.28 -0.00 - 10 1 0.16 -0.10 -0.03 -0.25 0.11 -0.00 0.37 -0.10 0.02 - 11 1 -0.00 0.00 -0.05 0.05 -0.06 -0.00 -0.42 0.36 -0.00 - 12 1 -0.16 0.10 -0.03 -0.25 0.11 0.00 0.37 -0.10 -0.02 - 13 14 15 - A A A - Frequencies -- 716.3274 873.9099 988.6505 - Red. masses -- 1.2562 6.6898 1.6593 - Frc consts -- 0.3798 3.0102 0.9555 - IR Inten -- 0.0385 7.1770 52.5461 - Atom AN X Y Z X Y Z X Y Z - 1 9 0.00 0.02 0.01 0.05 -0.16 -0.25 0.00 -0.06 -0.07 - 2 9 -0.00 0.00 -0.01 -0.21 0.09 -0.00 -0.00 0.00 0.00 - 3 9 -0.00 -0.02 0.01 0.05 -0.16 0.25 -0.00 0.06 -0.07 - 4 6 -0.00 -0.00 -0.12 0.16 0.33 0.00 -0.00 -0.00 0.13 - 5 6 -0.00 -0.00 0.02 -0.03 -0.02 0.00 0.00 -0.00 0.11 - 6 6 -0.00 0.00 0.08 -0.00 -0.02 0.00 0.00 0.00 0.01 - 7 1 0.00 -0.00 0.00 0.01 0.10 0.00 -0.00 -0.00 -0.11 - 8 1 0.42 -0.26 0.07 0.41 0.36 0.00 0.50 0.45 -0.13 - 9 1 -0.42 0.26 0.07 0.41 0.36 -0.00 -0.50 -0.45 -0.13 - 10 1 0.39 -0.27 -0.08 0.04 0.00 0.02 0.06 -0.04 -0.01 - 11 1 0.00 -0.00 -0.11 -0.12 0.11 -0.00 0.00 -0.00 -0.01 - 12 1 -0.39 0.27 -0.08 0.04 0.00 -0.02 -0.06 0.04 -0.01 - 16 17 18 - A A A - Frequencies -- 1034.6063 1178.1226 1216.2471 - Red. masses -- 1.6367 1.2611 4.2192 - Frc consts -- 1.0322 1.0313 3.6772 - IR Inten -- 29.8565 17.7928 224.7286 - Atom AN X Y Z X Y Z X Y Z - 1 9 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.03 0.06 0.05 - 2 9 0.09 -0.01 0.00 0.03 -0.01 0.00 -0.14 0.05 -0.00 - 3 9 0.00 -0.01 0.01 0.01 -0.00 0.00 -0.03 0.06 -0.05 - 4 6 -0.17 0.03 0.00 0.02 -0.00 0.00 -0.11 0.06 0.00 - 5 6 -0.09 0.03 0.00 -0.07 0.01 0.00 0.36 -0.30 -0.00 - 6 6 0.06 0.01 0.00 -0.11 0.07 -0.00 -0.03 0.00 -0.00 - 7 1 -0.33 -0.15 0.00 -0.24 0.11 -0.00 -0.24 0.30 0.00 - 8 1 0.60 -0.05 0.08 0.03 0.05 -0.03 0.43 -0.15 0.14 - 9 1 0.60 -0.05 -0.08 0.03 0.05 0.03 0.43 -0.15 -0.14 - 10 1 -0.16 0.03 0.00 0.48 -0.22 -0.13 0.21 -0.07 -0.03 - 11 1 0.11 -0.06 0.00 0.37 -0.41 0.00 0.10 -0.13 0.00 - 12 1 -0.16 0.03 -0.00 0.48 -0.22 0.13 0.21 -0.07 0.03 - 19 20 21 - A A A - Frequencies -- 1278.7030 1312.5579 1346.9062 - Red. masses -- 4.1442 2.6477 1.0924 - Frc consts -- 3.9924 2.6876 1.1677 - IR Inten -- 213.5367 173.4861 0.0721 - Atom AN X Y Z X Y Z X Y Z - 1 9 0.01 -0.05 -0.10 -0.01 -0.05 -0.04 -0.00 0.00 0.01 - 2 9 -0.00 0.00 -0.03 -0.06 -0.01 -0.00 -0.00 -0.00 0.00 - 3 9 -0.01 0.05 -0.10 -0.01 -0.05 0.04 0.00 -0.00 0.01 - 4 6 -0.00 -0.00 -0.14 -0.05 -0.03 0.00 -0.00 -0.00 -0.02 - 5 6 0.00 0.00 0.47 0.22 0.27 -0.00 0.00 0.00 -0.05 - 6 6 -0.00 0.00 -0.04 0.01 0.06 0.00 -0.00 -0.00 -0.07 - 7 1 -0.00 0.00 0.37 -0.39 -0.53 -0.00 0.00 0.00 0.83 - 8 1 -0.33 -0.39 0.11 -0.16 -0.32 0.16 0.26 -0.01 0.00 - 9 1 0.33 0.39 0.11 -0.16 -0.32 -0.16 -0.26 0.01 0.00 - 10 1 -0.04 0.11 0.04 -0.05 -0.12 -0.11 -0.05 0.19 0.06 - 11 1 -0.00 0.00 0.15 0.20 -0.15 -0.00 -0.00 0.00 0.29 - 12 1 0.04 -0.11 0.04 -0.05 -0.12 0.11 0.05 -0.19 0.06 - 22 23 24 - A A A - Frequencies -- 1378.9319 1445.7529 1454.0261 - Red. masses -- 1.3118 1.0468 1.0751 - Frc consts -- 1.4697 1.2891 1.3391 - IR Inten -- 59.4353 1.8719 20.0191 - Atom AN X Y Z X Y Z X Y Z - 1 9 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 - 2 9 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 - 3 9 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 - 4 6 -0.06 -0.05 0.00 -0.00 0.00 0.01 -0.01 -0.04 0.00 - 5 6 0.02 0.12 0.00 -0.00 0.00 -0.01 0.04 0.01 -0.00 - 6 6 -0.03 -0.06 0.00 0.00 0.00 -0.06 -0.03 -0.04 -0.00 - 7 1 0.33 0.71 -0.00 0.00 0.00 -0.31 -0.14 -0.29 -0.00 - 8 1 0.12 -0.21 0.10 -0.06 0.02 -0.00 0.00 0.26 -0.19 - 9 1 0.12 -0.21 -0.10 0.06 -0.02 -0.01 0.00 0.26 0.19 - 10 1 0.22 0.18 0.17 0.40 0.17 0.09 0.13 0.44 0.31 - 11 1 -0.10 0.03 -0.00 -0.00 0.00 0.71 0.16 -0.22 0.00 - 12 1 0.22 0.18 -0.17 -0.40 -0.17 0.09 0.12 0.44 -0.31 - 25 26 27 - A A A - Frequencies -- 1460.5868 3094.4380 3148.7743 - Red. masses -- 1.3160 1.0193 1.0542 - Frc consts -- 1.6542 5.7505 6.1580 - IR Inten -- 51.0336 0.7653 0.0400 - Atom AN X Y Z X Y Z X Y Z - 1 9 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 - 2 9 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 - 3 9 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 - 4 6 -0.07 -0.12 0.00 -0.00 0.00 0.00 0.00 -0.06 -0.00 - 5 6 0.07 0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 - 6 6 0.01 0.02 0.00 0.03 -0.02 0.00 -0.00 0.00 -0.00 - 7 1 0.12 0.21 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 - 8 1 0.13 0.45 -0.35 0.00 0.00 0.00 -0.02 0.37 0.60 - 9 1 0.13 0.45 0.35 0.00 0.00 -0.00 -0.02 0.37 -0.60 - 10 1 -0.05 -0.25 -0.18 0.04 0.31 -0.48 -0.00 -0.00 0.00 - 11 1 -0.10 0.13 -0.00 -0.41 -0.41 -0.00 0.00 0.00 0.00 - 12 1 -0.05 -0.25 0.18 0.04 0.31 0.48 -0.00 -0.00 -0.00 - 28 29 30 - A A A - Frequencies -- 3231.8348 3232.1870 3240.1402 - Red. masses -- 1.1108 1.1105 1.1135 - Frc consts -- 6.8358 6.8354 6.8878 - IR Inten -- 4.7099 2.8715 0.5145 - Atom AN X Y Z X Y Z X Y Z - 1 9 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 - 2 9 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 - 3 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 - 4 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.10 - 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 - 6 6 -0.05 -0.08 -0.00 0.00 0.00 -0.10 -0.00 -0.00 -0.00 - 7 1 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 - 8 1 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.03 0.38 0.59 - 9 1 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.03 -0.38 0.59 - 10 1 0.01 0.21 -0.35 -0.04 -0.39 0.59 0.00 -0.01 0.01 - 11 1 0.59 0.55 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.00 - 12 1 0.01 0.21 0.35 0.04 0.39 0.59 -0.00 0.01 0.01 - - ------------------- - - Thermochemistry - - ------------------- - Temperature 298.150 Kelvin. Pressure 1.00000 Atm. - Atom 1 has atomic number 9 and mass 18.99840 - Atom 2 has atomic number 9 and mass 18.99840 - Atom 3 has atomic number 9 and mass 18.99840 - Atom 4 has atomic number 6 and mass 12.00000 - Atom 5 has atomic number 6 and mass 12.00000 - Atom 6 has atomic number 6 and mass 12.00000 - Atom 7 has atomic number 1 and mass 1.00783 - Atom 8 has atomic number 1 and mass 1.00783 - Atom 9 has atomic number 1 and mass 1.00783 - Atom 10 has atomic number 1 and mass 1.00783 - Atom 11 has atomic number 1 and mass 1.00783 - Atom 12 has atomic number 1 and mass 1.00783 - Molecular mass: 99.04216 amu. - Principal axes and moments of inertia in atomic units: - 1 2 3 - Eigenvalues -- 345.42996 860.35977 865.96846 - X 0.99997 0.00782 -0.00000 - Y -0.00782 0.99997 -0.00010 - Z 0.00000 0.00010 1.00000 - This molecule is an asymmetric top. - Rotational symmetry number 1. - Rotational temperatures (Kelvin) 0.25074 0.10067 0.10002 - Rotational constants (GHZ): 5.22462 2.09766 2.08407 - 1 imaginary frequencies ignored. - Zero-point vibrational energy 213418.4 (Joules/Mol) - 51.00822 (Kcal/Mol) - Warning -- explicit consideration of 10 degrees of freedom as - vibrations may cause significant error - Vibrational temperatures: 48.08 90.56 130.86 467.20 482.39 - (Kelvin) 543.76 715.46 753.78 780.48 871.36 - 940.33 1030.64 1257.36 1422.45 1488.57 - 1695.06 1749.91 1839.77 1888.48 1937.90 - 1983.98 2080.12 2092.02 2101.46 4452.21 - 4530.38 4649.89 4650.40 4661.84 - - Zero-point correction= 0.081287 (Hartree/Particle) - Thermal correction to Energy= 0.088895 - Thermal correction to Enthalpy= 0.089839 - Thermal correction to Gibbs Free Energy= 0.047659 - Sum of electronic and zero-point Energies= -417.305680 - Sum of electronic and thermal Energies= -417.298072 - Sum of electronic and thermal Enthalpies= -417.297128 - Sum of electronic and thermal Free Energies= -417.339308 - - E (Thermal) CV S - KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin - Total 55.782 25.456 88.776 - Electronic 0.000 0.000 1.377 - Translational 0.889 2.981 39.689 - Rotational 0.889 2.981 27.045 - Vibrational 54.005 19.494 20.664 - Vibration 1 0.594 1.983 5.615 - Vibration 2 0.597 1.972 4.363 - Vibration 3 0.602 1.956 3.639 - Vibration 4 0.709 1.626 1.286 - Vibration 5 0.716 1.605 1.235 - Vibration 6 0.748 1.517 1.047 - Vibration 7 0.853 1.256 0.665 - Vibration 8 0.879 1.197 0.601 - Vibration 9 0.898 1.156 0.560 - Vibration 10 0.964 1.020 0.440 - Q Log10(Q) Ln(Q) - Total Bot 0.119799D-21 -21.921546 -50.476225 - Total V=0 0.293590D+16 15.467741 35.615790 - Vib (Bot) 0.851380D-35 -35.069877 -80.751375 - Vib (Bot) 1 0.619417D+01 0.791983 1.823609 - Vib (Bot) 2 0.327966D+01 0.515829 1.187741 - Vib (Bot) 3 0.226013D+01 0.354134 0.815424 - Vib (Bot) 4 0.577268D+00 -0.238622 -0.549449 - Vib (Bot) 5 0.555466D+00 -0.255342 -0.587947 - Vib (Bot) 6 0.479102D+00 -0.319572 -0.735841 - Vib (Bot) 7 0.331307D+00 -0.479769 -1.104708 - Vib (Bot) 8 0.306993D+00 -0.512871 -1.180930 - Vib (Bot) 9 0.291385D+00 -0.535533 -1.233111 - Vib (Bot) 10 0.245127D+00 -0.610609 -1.405978 - Vib (V=0) 0.208646D+03 2.319410 5.340640 - Vib (V=0) 1 0.671432D+01 0.827002 1.904243 - Vib (V=0) 2 0.381756D+01 0.581786 1.339611 - Vib (V=0) 3 0.281478D+01 0.449444 1.034884 - Vib (V=0) 4 0.126370D+01 0.101644 0.234044 - Vib (V=0) 5 0.124736D+01 0.095991 0.221027 - Vib (V=0) 6 0.119249D+01 0.076454 0.176041 - Vib (V=0) 7 0.109980D+01 0.041315 0.095132 - Vib (V=0) 8 0.108672D+01 0.036119 0.083167 - Vib (V=0) 9 0.107871D+01 0.032905 0.075766 - Vib (V=0) 10 0.105685D+01 0.024015 0.055297 - Electronic 0.200000D+01 0.301030 0.693147 - Translational 0.387422D+08 7.588184 17.472439 - Rotational 0.181600D+06 5.259117 12.109564 - - Gaussian input prepared by AS - E - IR Spectrum - - 333 3 3 111 1 111 11 1 - 222 1 0 444 3 332 21 0 9 8 7 6 6 554 333 - 433 4 9 654 7 417 17 3 8 7 1 5 0 429 732 963 - 022 9 4 146 9 739 68 5 9 4 6 4 6 247 855 133 - - XXX X XXX X XXX XX X X X X X XXX XX XX - XX X XX XX X X - X X XX X X X - X X XX X X - X X XX X X - XX X - XX X - XX X - XX X - XX X - XX X - XX X - XX X - XX X - XX X - X X - X X - X X - X X - X - - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 9 0.000000792 -0.000000106 -0.000000219 - 2 9 -0.000000052 -0.000000906 0.000000610 - 3 9 0.000000888 -0.000000808 -0.000000398 - 4 6 -0.000000404 0.000000503 -0.000001634 - 5 6 0.000000882 -0.000000980 -0.000000071 - 6 6 -0.000001311 0.000001109 -0.000003105 - 7 1 -0.000000272 -0.000000191 0.000005099 - 8 1 -0.000000616 0.000000419 -0.000000368 - 9 1 0.000000168 -0.000000780 -0.000000517 - 10 1 -0.000000019 0.000000498 0.000000415 - 11 1 -0.000000213 0.000000832 0.000000194 - 12 1 0.000000156 0.000000409 -0.000000005 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000005099 RMS 0.000001179 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.912365D-01 - 2 -0.314083D-01 0.167082D+00 - 3 -0.480955D-01 0.145412D+00 0.316937D+00 - 4 -0.314303D-01 0.321463D-01 0.328047D-01 0.373646D+00 - 5 0.429171D-01 -0.112091D-01 -0.220598D-01 -0.948791D-01 0.102748D+00 - 6 0.473543D-01 -0.244924D-01 -0.886278D-02 0.711634D-02 -0.285556D-02 - 7 0.123105D-01 -0.153899D-02 0.482756D-02 -0.240869D-01 0.473022D-01 - 8 -0.687408D-03 0.232207D-01 -0.497164D-03 0.343184D-01 -0.185689D-01 - 9 0.444937D-02 0.165841D-01 -0.847851D-01 -0.296627D-01 0.255416D-01 - 10 0.726464D-02 0.344182D-02 0.177456D-02 -0.493142D-01 -0.218467D-01 - 11 -0.128974D-01 -0.224933D-01 -0.190882D-01 0.144682D-02 0.866959D-02 - 12 -0.175848D-01 -0.431710D-01 -0.188929D-01 -0.277404D-02 -0.118553D-02 - 13 -0.794822D-01 0.247207D-02 0.111473D-01 -0.268260D+00 0.273768D-01 - 14 0.610432D-02 -0.153072D+00 -0.988566D-01 0.304609D-01 -0.828940D-01 - 15 0.143011D-01 -0.944188D-01 -0.206583D+00 -0.712803D-02 0.614980D-03 - 16 -0.282810D-03 0.159182D-02 0.873306D-03 0.122322D-02 0.174441D-02 - 17 -0.187790D-03 -0.598757D-03 -0.248897D-03 -0.258312D-03 -0.796436D-03 - 18 0.471052D-03 -0.171417D-03 -0.368378D-03 0.520777D-04 0.439365D-04 - 19 0.155732D-02 -0.249330D-03 0.786687D-03 -0.226265D-02 -0.341987D-02 - 20 -0.131205D-03 -0.431032D-05 -0.286215D-03 -0.374743D-02 -0.675356D-03 - 21 -0.120891D-03 -0.564626D-03 -0.731826D-03 -0.420876D-03 -0.265430D-03 - 22 -0.125000D-02 -0.586088D-02 -0.228721D-02 0.976588D-03 0.122606D-02 - 23 -0.375531D-02 -0.547898D-02 -0.361647D-02 -0.351343D-03 0.672134D-03 - 24 -0.182407D-03 0.126318D-03 0.183878D-02 -0.360351D-03 0.351307D-03 - 25 -0.187381D-03 0.124280D-02 -0.398872D-03 0.110144D-02 0.149589D-02 - 26 0.332255D-03 0.168898D-02 -0.152314D-02 -0.284335D-03 0.898205D-03 - 27 0.197309D-03 0.345767D-03 0.807265D-03 0.375898D-03 -0.161020D-03 - 28 -0.505580D-04 -0.588157D-03 -0.156673D-04 -0.559597D-03 -0.840185D-03 - 29 0.324220D-04 0.145365D-03 0.908431D-04 0.340412D-03 0.323783D-03 - 30 -0.591322D-04 -0.775491D-05 0.244626D-03 0.141458D-03 -0.149806D-04 - 31 -0.846478D-04 -0.124529D-03 -0.102485D-03 -0.506246D-03 -0.266236D-03 - 32 -0.319576D-04 0.482545D-03 0.280896D-03 0.448371D-03 0.511495D-03 - 33 -0.373638D-03 0.207083D-03 0.357094D-03 0.276218D-05 0.156461D-04 - 34 0.398936D-03 -0.112460D-02 -0.131438D-02 -0.527034D-03 -0.810510D-03 - 35 -0.286662D-03 0.236844D-03 0.393031D-03 0.359250D-03 0.320315D-03 - 36 -0.356772D-03 0.151080D-03 0.389731D-04 -0.147251D-03 -0.251707D-04 - 6 7 8 9 10 - 6 0.797763D-01 - 7 -0.424441D-01 0.843895D-01 - 8 0.268283D-01 -0.216944D-01 0.213360D+00 - 9 -0.884395D-02 0.238270D-01 -0.164086D+00 0.277508D+00 - 10 -0.450868D-02 0.563043D-02 -0.560846D-03 0.363733D-03 0.238673D+00 - 11 -0.626063D-04 -0.172048D-01 -0.314262D-01 0.156389D-01 0.112794D+00 - 12 0.102317D-01 0.172723D-01 0.413109D-01 -0.832924D-02 -0.107028D-01 - 13 -0.735877D-02 -0.781563D-01 -0.604719D-02 -0.409131D-03 -0.122543D+00 - 14 0.764128D-03 -0.243009D-02 -0.182548D+00 0.102773D+00 -0.860466D-01 - 15 -0.737086D-01 -0.302546D-02 0.979840D-01 -0.178438D+00 -0.825721D-02 - 16 0.200646D-03 -0.165796D-03 0.168048D-02 -0.613385D-03 -0.959697D-01 - 17 -0.528536D-04 -0.137652D-03 -0.667022D-03 0.199009D-03 0.615197D-01 - 18 -0.244405D-03 -0.478974D-03 0.295105D-03 -0.418545D-03 -0.194682D-03 - 19 -0.395608D-03 0.160348D-02 -0.205371D-03 -0.601126D-03 0.597519D-01 - 20 -0.281387D-03 -0.194499D-03 -0.141819D-03 0.361996D-03 -0.490652D-01 - 21 0.630949D-03 0.314924D-03 0.634326D-03 -0.638969D-03 0.484044D-03 - 22 0.176874D-02 -0.207526D-03 0.120041D-02 0.473685D-03 -0.306542D-01 - 23 0.125940D-02 0.213849D-03 0.148725D-02 0.164894D-02 -0.184852D-03 - 24 0.565752D-03 -0.263354D-03 -0.126280D-03 0.103072D-02 0.220329D-01 - 25 -0.150178D-02 -0.138768D-02 -0.601858D-02 0.107161D-02 -0.273347D-01 - 26 -0.123051D-02 -0.399109D-02 -0.575705D-02 0.208914D-02 -0.111544D-01 - 27 0.217606D-03 -0.727137D-03 -0.185180D-02 0.225552D-02 -0.970918D-03 - 28 0.104918D-03 0.246695D-03 -0.129037D-02 0.115868D-02 0.524679D-02 - 29 0.705508D-05 -0.301053D-03 0.323745D-03 -0.390985D-03 -0.220069D-02 - 30 0.685799D-04 0.337081D-03 -0.237213D-03 0.104897D-03 -0.145076D-02 - 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21 -0.434417D-03 -0.259562D-01 -0.146020D-02 0.854302D-03 -0.281846D-03 - 22 0.777543D-02 0.350603D-01 0.384436D-02 -0.828019D-02 -0.204190D-01 - 23 -0.113611D+00 -0.121623D+00 0.848798D-02 -0.762393D-02 -0.220100D-01 - 24 -0.122300D+00 -0.273608D+00 0.258415D-02 0.118448D-02 -0.361717D-02 - 25 -0.145411D-02 -0.126837D-01 0.209336D-02 -0.110480D-01 0.193814D-01 - 26 -0.152901D+00 0.139498D+00 0.664769D-02 -0.105632D-01 0.215660D-01 - 27 0.141022D+00 -0.237636D+00 -0.105150D-02 -0.328604D-02 0.107316D-02 - 28 -0.298016D-02 -0.196763D-03 -0.319302D-04 0.386860D-02 -0.140871D-02 - 29 0.158355D-02 -0.381173D-03 0.190967D-03 -0.144790D-02 0.351658D-03 - 30 0.235986D-03 0.563898D-03 -0.414503D-03 0.284646D-03 -0.628889D-03 - 31 -0.116157D-02 0.116606D-03 0.711563D-03 0.111946D-02 0.173485D-03 - 32 0.268856D-02 0.119240D-05 0.115349D-03 -0.244364D-02 -0.899580D-04 - 33 0.148777D-03 -0.554757D-04 0.987057D-04 -0.414508D-04 -0.115708D-02 - 34 -0.297956D-02 0.185826D-03 -0.239902D-03 0.362950D-02 0.200936D-02 - 35 0.157828D-02 0.296306D-03 0.162410D-03 -0.136390D-02 -0.457588D-03 - 36 -0.386013D-03 0.731471D-03 0.482945D-03 -0.452771D-04 -0.504872D-03 - 16 17 18 19 20 - 16 0.282510D+00 - 17 0.191022D+00 0.458040D+00 - 18 -0.822813D-04 0.277800D-03 0.578364D+00 - 19 0.511803D-01 -0.481580D-01 0.170967D-03 -0.375151D-01 - 20 -0.394371D-01 -0.261655D-02 -0.125061D-03 0.550353D-01 0.284754D-01 - 21 0.801870D-03 -0.535256D-03 -0.265286D-01 -0.331521D-03 0.720284D-03 - 22 0.555859D-02 -0.372783D-02 -0.166638D-03 -0.953020D-02 0.111816D-01 - 23 -0.179928D-02 0.137289D-02 0.272412D-03 0.310526D-02 -0.484507D-02 - 24 0.156432D-02 -0.768992D-03 0.618606D-03 -0.234889D-02 0.205168D-02 - 25 0.568482D-02 -0.380904D-02 0.936880D-04 -0.862801D-02 0.130701D-01 - 26 -0.155409D-02 0.132102D-02 -0.321339D-03 0.236207D-02 -0.523140D-02 - 27 -0.133054D-02 0.520878D-03 0.542062D-03 0.186281D-02 -0.166908D-02 - 28 -0.318764D-01 -0.227994D-01 0.140458D-01 -0.805220D-02 0.131062D-01 - 29 -0.286930D-01 -0.151072D+00 0.143284D+00 0.299885D-02 -0.797867D-02 - 30 0.206974D-01 0.138802D+00 -0.231670D+00 0.197226D-02 -0.147988D-02 - 31 -0.190598D+00 -0.161975D+00 -0.188851D-01 -0.161043D-01 -0.613559D-02 - 32 -0.151273D+00 -0.172032D+00 -0.164402D-01 0.133286D-01 0.205654D-02 - 33 -0.180879D-01 -0.169581D-01 -0.515981D-01 0.252390D-03 -0.841553D-04 - 34 -0.302300D-01 -0.936480D-02 0.506447D-02 -0.897973D-02 0.112161D-01 - 35 -0.137541D-01 -0.111276D+00 -0.127126D+00 0.400689D-02 -0.713698D-02 - 36 -0.235322D-02 -0.122146D+00 -0.273111D+00 -0.224670D-02 0.157263D-02 - 21 22 23 24 25 - 21 0.544407D-01 - 22 0.119178D-01 0.331535D-01 - 23 -0.473429D-02 -0.435475D-02 0.116204D+00 - 24 0.475274D-03 -0.248720D-01 0.131923D+00 0.287194D+00 - 25 -0.110065D-01 0.321964D-03 -0.198261D-02 0.235985D-02 0.306279D-01 - 26 0.421481D-02 -0.307265D-03 0.123123D-01 -0.127938D-01 0.737801D-02 - 27 -0.380999D-04 -0.109640D-02 0.166944D-01 -0.144159D-01 0.234590D-02 - 28 -0.111889D-01 -0.652023D-03 0.271848D-03 -0.136120D-04 -0.877332D-03 - 29 0.680715D-02 0.480216D-03 -0.261389D-03 0.497070D-04 0.137700D-03 - 30 -0.332171D-03 -0.808497D-05 -0.268533D-04 0.556730D-05 0.422955D-03 - 31 -0.119596D-02 -0.767326D-03 0.258945D-03 -0.493948D-04 -0.760657D-03 - 32 0.855911D-03 0.487339D-03 -0.167693D-03 0.354007D-04 0.504854D-03 - 33 -0.793411D-03 0.101687D-03 0.237943D-04 -0.345310D-05 -0.100644D-03 - 34 0.122062D-01 -0.793726D-03 0.902635D-04 -0.451285D-03 -0.653719D-03 - 35 -0.755276D-02 0.179808D-03 -0.607855D-04 0.267428D-03 0.482957D-03 - 36 -0.245770D-03 -0.472979D-03 0.189028D-03 -0.846161D-04 0.160814D-04 - 26 27 28 29 30 - 26 0.158646D+00 - 27 -0.151316D+00 0.247275D+00 - 28 0.451412D-04 0.388254D-03 0.347730D-01 - 29 0.448228D-05 -0.245296D-03 0.247559D-01 0.155353D+00 - 30 -0.175455D-03 -0.661451D-04 -0.220407D-01 -0.151023D+00 0.242606D+00 - 31 0.256334D-03 0.154322D-04 0.118282D-02 0.122449D-02 -0.944455D-03 - 32 -0.160762D-03 -0.107396D-04 -0.131591D-01 -0.901416D-02 -0.398722D-02 - 33 -0.218543D-04 -0.169889D-04 0.188581D-01 0.148766D-01 0.487885D-02 - 34 0.269635D-03 -0.910011D-05 0.650722D-03 0.103380D-02 0.134652D-02 - 35 -0.257436D-03 -0.428337D-04 -0.390379D-03 0.120406D-01 0.176299D-01 - 36 0.137536D-04 0.319968D-05 0.308617D-03 -0.134271D-01 -0.157755D-01 - 31 32 33 34 35 - 31 0.199881D+00 - 32 0.164327D+00 0.184580D+00 - 33 0.197482D-01 0.183745D-01 0.468347D-01 - 34 0.300460D-02 -0.104493D-01 -0.207121D-01 0.323374D-01 - 35 0.259315D-02 -0.705341D-02 -0.163481D-01 0.906870D-02 0.112809D+00 - 36 0.113257D-02 0.118943D-02 0.109679D-02 0.205922D-02 0.132975D+00 - 36 - 36 0.287585D+00 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Leave Link 716 at Sun Aug 18 23:40:41 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.000004153 RMS 0.000001012 - Search for a saddle point. - Step number 1 out of a maximum of 2 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.04460 0.00004 0.00044 0.00235 0.02575 - Eigenvalues --- 0.02876 0.03179 0.06065 0.06167 0.06905 - Eigenvalues --- 0.08349 0.08964 0.08964 0.09778 0.10436 - Eigenvalues --- 0.11281 0.11394 0.16113 0.23405 0.25140 - Eigenvalues --- 0.27444 0.35925 0.35941 0.36103 0.36119 - Eigenvalues --- 0.36161 0.37306 0.38532 0.41319 0.55562 - Eigenvectors required to have negative eigenvalues: - R5 R8 A15 A13 A14 - 1 0.68307 -0.66942 0.09401 0.09401 0.08585 - D6 D7 A17 A16 A18 - 1 0.07653 -0.07652 -0.07211 -0.07200 -0.07200 - Angle between quadratic step and forces= 86.09 degrees. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00014849 RMS(Int)= 0.00000083 - Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 5.31D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.53495 0.00000 0.00000 0.00000 0.00000 2.53495 - R2 2.53949 -0.00000 0.00000 -0.00000 -0.00000 2.53949 - R3 2.53495 -0.00000 0.00000 0.00000 0.00000 2.53495 - R4 2.80828 -0.00000 0.00000 -0.00000 -0.00000 2.80828 - R5 2.55381 -0.00000 0.00000 -0.00001 -0.00001 2.55379 - R6 2.04767 0.00000 0.00000 0.00000 0.00000 2.04767 - R7 2.04767 0.00000 0.00000 -0.00000 -0.00000 2.04767 - R8 2.50210 -0.00000 0.00000 -0.00000 -0.00000 2.50210 - R9 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 - R10 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 - R11 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 - A1 1.79933 -0.00000 0.00000 -0.00004 -0.00004 1.79928 - A2 1.96900 0.00000 0.00000 0.00001 0.00001 1.96902 - A3 1.96902 0.00000 0.00000 -0.00000 -0.00000 1.96902 - A4 1.85339 0.00000 0.00000 0.00003 0.00003 1.85341 - A5 1.85342 0.00000 0.00000 -0.00001 -0.00001 1.85342 - A6 1.99958 -0.00000 0.00000 0.00001 0.00001 1.99958 - A7 1.86229 0.00000 0.00000 0.00000 0.00000 1.86230 - A8 1.86932 0.00000 0.00000 -0.00000 -0.00000 1.86932 - A9 1.94690 -0.00000 0.00000 -0.00001 -0.00001 1.94689 - A10 1.86230 0.00000 0.00000 -0.00000 -0.00000 1.86230 - A11 1.97016 0.00000 0.00000 0.00001 0.00001 1.97017 - A12 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 - A13 1.81654 -0.00000 0.00000 -0.00000 -0.00000 1.81654 - A14 1.83084 0.00000 0.00000 0.00001 0.00001 1.83085 - A15 1.81654 -0.00000 0.00000 -0.00001 -0.00001 1.81654 - A16 1.99297 0.00000 0.00000 0.00000 0.00000 1.99297 - A17 1.98659 0.00000 0.00000 -0.00000 -0.00000 1.98659 - A18 1.99297 0.00000 0.00000 0.00000 0.00000 1.99297 - A19 3.03776 -0.00000 0.00000 -0.00010 -0.00010 3.03765 - D1 -1.04467 0.00000 0.00000 -0.00017 -0.00017 -1.04484 - D2 -3.14143 -0.00000 0.00000 -0.00017 -0.00017 3.14159 - D3 1.04501 -0.00000 0.00000 -0.00018 -0.00018 1.04483 - D4 -3.03621 0.00000 0.00000 -0.00018 -0.00018 -3.03639 - D5 1.15022 0.00000 0.00000 -0.00019 -0.00019 1.15004 - D6 -0.94653 -0.00000 0.00000 -0.00019 -0.00019 -0.94672 - D7 0.94691 -0.00000 0.00000 -0.00020 -0.00020 0.94671 - D8 -1.14984 -0.00000 0.00000 -0.00021 -0.00021 -1.15005 - D9 3.03659 -0.00000 0.00000 -0.00021 -0.00021 3.03638 - D10 -0.00234 -0.00000 0.00000 0.00231 0.00231 -0.00002 - D11 2.07151 -0.00000 0.00000 0.00232 0.00232 2.07383 - D12 -2.07621 0.00000 0.00000 0.00234 0.00234 -2.07387 - D13 -1.04031 -0.00000 0.00000 -0.00245 -0.00245 -1.04276 - D14 -3.13918 0.00000 0.00000 -0.00246 -0.00246 3.14155 - D15 1.04514 -0.00000 0.00000 -0.00246 -0.00246 1.04268 - Item Value Threshold Converged? - Maximum Force 0.000004 0.000450 YES - RMS Force 0.000001 0.000300 YES - Maximum Displacement 0.000531 0.001800 YES - RMS Displacement 0.000148 0.001200 YES - Predicted change in Energy=-1.362603D-09 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,5) 1.3414 -DE/DX = 0.0 ! - ! R2 R(2,5) 1.3438 -DE/DX = 0.0 ! - ! R3 R(3,5) 1.3414 -DE/DX = 0.0 ! - ! R4 R(4,5) 1.4861 -DE/DX = 0.0 ! - ! R5 R(4,7) 1.3514 -DE/DX = 0.0 ! - ! R6 R(4,8) 1.0836 -DE/DX = 0.0 ! - ! R7 R(4,9) 1.0836 -DE/DX = 0.0 ! - ! R8 R(6,7) 1.3241 -DE/DX = 0.0 ! - ! R9 R(6,10) 1.0841 -DE/DX = 0.0 ! - ! R10 R(6,11) 1.0842 -DE/DX = 0.0 ! - ! R11 R(6,12) 1.0841 -DE/DX = 0.0 ! - ! A1 A(5,4,7) 103.0938 -DE/DX = 0.0 ! - ! A2 A(5,4,8) 112.8156 -DE/DX = 0.0 ! - ! A3 A(5,4,9) 112.8163 -DE/DX = 0.0 ! - ! A4 A(7,4,8) 106.1912 -DE/DX = 0.0 ! - ! A5 A(7,4,9) 106.1933 -DE/DX = 0.0 ! - ! A6 A(8,4,9) 114.5673 -DE/DX = 0.0 ! - ! A7 A(1,5,2) 106.7014 -DE/DX = 0.0 ! - ! A8 A(1,5,3) 107.1042 -DE/DX = 0.0 ! - ! A9 A(1,5,4) 111.549 -DE/DX = 0.0 ! - ! A10 A(2,5,3) 106.7019 -DE/DX = 0.0 ! - ! A11 A(2,5,4) 112.8821 -DE/DX = 0.0 ! - ! A12 A(3,5,4) 111.5483 -DE/DX = 0.0 ! - ! A13 A(7,6,10) 104.0801 -DE/DX = 0.0 ! - ! A14 A(7,6,11) 104.8994 -DE/DX = 0.0 ! - ! A15 A(7,6,12) 104.0803 -DE/DX = 0.0 ! - ! A16 A(10,6,11) 114.1888 -DE/DX = 0.0 ! - ! A17 A(10,6,12) 113.8233 -DE/DX = 0.0 ! - ! A18 A(11,6,12) 114.1888 -DE/DX = 0.0 ! - ! A19 A(4,7,6) 174.0505 -DE/DX = 0.0 ! - ! D1 D(7,4,5,1) -59.8554 -DE/DX = 0.0 ! - ! D2 D(7,4,5,2) 180.0096 -DE/DX = 0.0 ! - ! D3 D(7,4,5,3) 59.8745 -DE/DX = 0.0 ! - ! D4 D(8,4,5,1) -173.9621 -DE/DX = 0.0 ! - ! D5 D(8,4,5,2) 65.9029 -DE/DX = 0.0 ! - ! D6 D(8,4,5,3) -54.2322 -DE/DX = 0.0 ! - ! D7 D(9,4,5,1) 54.254 -DE/DX = 0.0 ! - ! D8 D(9,4,5,2) -65.881 -DE/DX = 0.0 ! - ! D9 D(9,4,5,3) 173.9839 -DE/DX = 0.0 ! - ! D10 D(5,4,7,6) -0.1339 -DE/DX = 0.0 ! - ! D11 D(8,4,7,6) 118.6886 -DE/DX = 0.0 ! - ! D12 D(9,4,7,6) -118.958 -DE/DX = 0.0 ! - ! D13 D(10,6,7,4) -59.6054 -DE/DX = 0.0 ! - ! D14 D(11,6,7,4) 180.1384 -DE/DX = 0.0 ! - ! D15 D(12,6,7,4) 59.8822 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sun Aug 18 23:40:42 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l9999.exe) - - ---------------------------------------------------------------------- - - Electric dipole moment (input orientation): - (Debye = 10**-18 statcoulomb cm , SI units = C m) - (au) (Debye) (10**-30 SI) - Tot 0.962134D+00 0.244550D+01 0.815731D+01 - x 0.737010D+00 0.187329D+01 0.624863D+01 - y 0.613131D+00 0.155842D+01 0.519834D+01 - z 0.811694D-01 0.206312D+00 0.688183D+00 - - Dipole polarizability, Alpha (input orientation). - (esu units = cm**3 , SI units = C**2 m**2 J**-1) - Alpha(0;0): - (au) (10**-24 esu) (10**-40 SI) - iso 0.459251D+02 0.680539D+01 0.757202D+01 - aniso 0.224246D+02 0.332298D+01 0.369732D+01 - xx 0.580626D+02 0.860399D+01 0.957323D+01 - yx -0.727799D+01 -0.107849D+01 -0.119998D+01 - yy 0.418495D+02 0.620146D+01 0.690006D+01 - zx 0.432481D+00 0.640870D-01 0.713064D-01 - zy -0.526482D-01 -0.780167D-02 -0.868052D-02 - zz 0.378631D+02 0.561073D+01 0.624278D+01 - - ---------------------------------------------------------------------- - - Dipole orientation: - 9 1.90635960 1.09198990 -1.62871473 - 9 -1.90002583 2.33859509 -2.35842715 - 9 -1.15923062 -1.59762398 -1.62865574 - 6 -0.86467435 1.15856029 1.81495263 - 6 -0.51018444 0.75448386 -0.94140586 - 6 2.24038225 -2.38018820 3.63956586 - 1 0.67274012 -0.59312584 2.85892535 - 1 -2.75889019 0.70506016 2.44680002 - 1 -0.16923385 2.97796825 2.44667102 - 1 1.46844816 -4.10287305 2.84357856 - 1 2.16288557 -2.29223195 5.68502994 - 1 4.04904647 -1.83895210 2.84400070 - - Electric dipole moment (dipole orientation): - (Debye = 10**-18 statcoulomb cm , SI units = C m) - (au) (Debye) (10**-30 SI) - Tot 0.962134D+00 0.244550D+01 0.815731D+01 - x 0.000000D+00 0.000000D+00 0.000000D+00 - y 0.000000D+00 0.000000D+00 0.000000D+00 - z 0.962134D+00 0.244550D+01 0.815731D+01 - - Dipole polarizability, Alpha (dipole orientation). - (esu units = cm**3 , SI units = C**2 m**2 J**-1) - Alpha(0;0): - (au) (10**-24 esu) (10**-40 SI) - iso 0.459251D+02 0.680539D+01 0.757202D+01 - aniso 0.224246D+02 0.332298D+01 0.369732D+01 - xx 0.455907D+02 0.675585D+01 0.751690D+01 - yx -0.882621D+01 -0.130791D+01 -0.145524D+01 - yy 0.479051D+02 0.709881D+01 0.789849D+01 - zx 0.612873D+01 0.908183D+00 0.101049D+01 - zy -0.698480D+01 -0.103504D+01 -0.115164D+01 - zz 0.442794D+02 0.656153D+01 0.730068D+01 - - ---------------------------------------------------------------------- - - Test job not archived. - 1\1\GINC-C0280\Freq\UM062X\CC-pVTZ\C3H6F3(2)\FARINA.D\18-Aug-2019\0\\# - P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk UM062X/CC-pVTZ Fre - q\\Gaussian input prepared by ASE\\0,2\F,-0.4574391447,-0.6419331308,- - 1.2137155977\F,-1.9744843511,0.431376496,-0.1237275438\F,-0.5610893734 - ,-0.8018761953,0.9359522218\C,0.2497482787,1.2015096274,0.0408343918\C - ,-0.6852262676,0.0538040317,-0.0896502119\C,2.5863597417,-0.0941932004 - ,0.056981909\H,1.4635422721,0.6075143444,0.0549478418\H,0.1539455097,1 - .7157202153,0.9898096716\H,0.2412676038,1.8510892486,-0.8264142673\H,2 - .4866366002,-0.748930781,0.9152869915\H,3.3757345956,0.6431611281,0.15 - 00515106\H,2.5741235349,-0.6141927839,-0.8942099173\\Version=EM64L-G16 - RevA.03\State=2-A\HF=-417.3869669\S2=0.758827\S2-1=0.\S2A=0.750041\RMS - D=6.410e-10\RMSF=1.179e-06\ZeroPoint=0.0812868\Thermal=0.088895\Dipole - =0.7370104,0.6131306,0.0811694\DipoleDeriv=-0.3786394,-0.0147674,0.029 - 7646,-0.0491518,-0.4943595,-0.3227091,0.0222336,-0.2441874,-0.7283898, - -1.1633582,0.1789543,-0.0286014,-0.0322332,-0.3379731,-0.0048291,-0.04 - 43405,0.0053518,-0.2956309,-0.3760383,-0.0370795,-0.0037445,-0.0795363 - ,-0.5818476,0.3386836,-0.0019478,0.2638683,-0.6434962,0.0382202,-0.181 - 9848,-0.0128516,-0.2706429,-0.0953051,-0.0219348,-0.0194706,-0.0176465 - ,0.0217801,1.8675356,-0.0350619,0.012099,0.3935415,1.3839727,0.0056955 - ,0.0440287,-0.0149596,1.5633907,0.2110864,-0.0525381,0.0063987,-0.1218 - 971,0.0562811,-0.0014384,0.0012784,0.0018843,-0.00285,-0.202621,0.0978 - 65,-0.0042992,0.140259,-0.0339689,0.0014169,-0.0011469,-0.0006199,0.03 - 76314,0.0209531,0.03144,0.0257061,-0.0040265,0.0421256,-0.0242353,-0.0 - 107537,-0.0299975,0.0007331,0.0220301,0.0315157,-0.0194005,-0.0082548, - 0.0330784,0.0286097,0.0114837,0.0379685,0.0087107,0.0065435,0.0107074, - 0.0132616,0.0183028,0.0149768,0.0515095,0.0237549,0.043035,-0.0064824, - -0.0553791,-0.0453146,-0.0093401,-0.0124672,-0.0150624,-0.006822,-0.00 - 69046,-0.0084013,0.0673237,0.0096672,0.016264,-0.0089926,0.0261064,0.0 - 28082,-0.0439464,-0.0182153,-0.0362956,-0.0227205\Polar=58.0625741,-7. - 2779851,41.8495394,0.4324807,-0.0526482,37.8631158\Quadrupole=-0.52162 - 19,0.783165,-0.261543,0.4088099,0.018346,0.0980801\PG=C01 [X(C3H6F3)]\ - NImag=1\\0.09123654,-0.03140833,0.16708237,-0.04809548,0.14541167,0.31 - 693696,-0.03143027,0.03214630,0.03280469,0.37364583,0.04291711,-0.0112 - 0913,-0.02205980,-0.09487905,0.10274830,0.04735431,-0.02449241,-0.0088 - 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8,0.00400689,-0.00713698,-0.00755276,0.00017981,-0.00006079,0.00026743 - ,0.00048296,-0.00025744,-0.00004283,-0.00039038,0.01204063,0.01762989, - 0.00259315,-0.00705341,-0.01634806,0.00906870,0.11280888,-0.00035677,0 - .00015108,0.00003897,-0.00014725,-0.00002517,0.00003930,0.00003633,-0. - 00006144,0.00022709,0.00154117,-0.00038601,0.00073147,0.00048295,-0.00 - 004528,-0.00050487,-0.00235322,-0.12214558,-0.27311120,-0.00224670,0.0 - 0157263,-0.00024577,-0.00047298,0.00018903,-0.00008462,0.00001608,0.00 - 001375,0.00000320,0.00030862,-0.01342710,-0.01577554,0.00113257,0.0011 - 8943,0.00109679,0.00205922,0.13297466,0.28758519\\-0.00000079,0.000000 - 11,0.00000022,0.00000005,0.00000091,-0.00000061,-0.00000089,0.00000081 - ,0.00000040,0.00000040,-0.00000050,0.00000163,-0.00000088,0.00000098,0 - .00000007,0.00000131,-0.00000111,0.00000311,0.00000027,0.00000019,-0.0 - 0000510,0.00000062,-0.00000042,0.00000037,-0.00000017,0.00000078,0.000 - 00052,0.00000002,-0.00000050,-0.00000042,0.00000021,-0.00000083,-0.000 - 00019,-0.00000016,-0.00000041,0.\\\@ - - - WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE - GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. - I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. - - -- ISSAC ASIMOV - Job cpu time: 0 days 2 hours 51 minutes 8.3 seconds. - Elapsed time: 0 days 0 hours 8 minutes 34.1 seconds. - File lengths (MBytes): RWF= 1376 Int= 0 D2E= 0 Chk= 32 Scr= 32 - Normal termination of Gaussian 16 at Sun Aug 18 23:40:42 2019. diff --git a/test/bin/log-files/[O]O_0.log b/test/bin/log-files/[O]O_0.log deleted file mode 100644 index c418c521..00000000 --- a/test/bin/log-files/[O]O_0.log +++ /dev/null @@ -1,3400 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /shared/centos7/gaussian/g16/l1.exe "/scratch/harms.n/gauss_scrdir/Gau-32214.inp" -scrdir="/scratch/harms.n/gauss_scrdir/" - Entering Link 1 = /shared/centos7/gaussian/g16/l1.exe PID= 32215. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, - Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision A.03, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. - - ****************************************** - Gaussian 16: EM64L-G16RevA.03 25-Dec-2016 - 22-May-2019 - ****************************************** - %nprocshared=20 - Will use up to 20 processors via shared memory. - %mem=5GB - ---------------------------------------------------------------------- - #p m062x/cc-pVTZ opt=(calcfc,maxcycles=900) freq IOP(7/33=1,2/16=3) sc - f=(maxcycle=900) - ---------------------------------------------------------------------- - 1/6=900,10=4,18=20,19=15,26=3,38=1/1,3; - 2/9=110,12=2,16=3,17=6,18=5,40=1/2; - 3/5=16,6=1,11=2,25=1,30=1,71=2,74=-55,140=1/1,2,3; - 4//1; - 5/5=2,7=900,38=5/2; - 8/6=4,10=90,11=11/1; - 11/6=1,8=1,9=11,15=111,16=1/1,2,10; - 10/6=1,13=1/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/10=1,18=20,25=1,33=1/1,2,3,16; - 1/6=900,10=4,18=20,19=15,26=3/3(2); - 2/9=110,16=3/2; - 99//99; - 2/9=110,16=3/2; - 3/5=16,6=1,11=2,25=1,30=1,71=1,74=-55/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=900,38=5/2; - 7/33=1/1,2,3,16; - 1/6=900,18=20,19=15,26=3/3(-5); - 2/9=110,16=3/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Wed May 22 09:04:15 2019, MaxMem= 671088640 cpu: 30.4 elap: 1.6 - (Enter /shared/centos7/gaussian/g16/l101.exe) - ------------------------------ - Gaussian input prepared by ASE - ------------------------------ - Symbolic Z-matrix: - Charge = 0 Multiplicity = 2 - O -0.15244 0.45769 0. - O 0.99072 -0.17379 0. - H -0.82518 -0.27098 0. - - ITRead= 0 0 0 - MicOpt= -1 -1 -1 - NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 - IAtWgt= 16 16 1 - AtmWgt= 15.9949146 15.9949146 1.0078250 - NucSpn= 0 0 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 2.7928460 - AtZNuc= 8.0000000 8.0000000 1.0000000 - Leave Link 101 at Wed May 22 09:04:16 2019, MaxMem= 671088640 cpu: 9.8 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.306 calculate D2E/DX2 analytically ! - ! R2 R(1,3) 0.9917 calculate D2E/DX2 analytically ! - ! A1 A(2,1,3) 103.7982 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 100 maximum allowed number of steps= 100. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 22 09:04:16 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.152441 0.457692 0.000000 - 2 8 0 0.990717 -0.173791 0.000000 - 3 1 0 -0.825184 -0.270981 0.000000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 - 1 O 0.000000 - 2 O 1.305979 0.000000 - 3 H 0.991740 1.818500 0.000000 - Stoichiometry HO2(2) - Framework group CS[SG(HO2)] - Deg. of freedom 3 - Full point group CS NOp 2 - Largest Abelian subgroup CS NOp 2 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.056654 -0.600665 0.000000 - 2 8 0 0.056654 0.705314 0.000000 - 3 1 0 -0.906466 -0.837197 -0.000000 - --------------------------------------------------------------------- - Rotational constants (GHZ): 591.3416092 34.9378791 32.9888206 - Leave Link 202 at Wed May 22 09:04:16 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 60 were deleted. - There are 59 symmetry adapted cartesian basis functions of A' symmetry. - There are 26 symmetry adapted cartesian basis functions of A" symmetry. - There are 50 symmetry adapted basis functions of A' symmetry. - There are 24 symmetry adapted basis functions of A" symmetry. - 74 basis functions, 121 primitive gaussians, 85 cartesian basis functions - 9 alpha electrons 8 beta electrons - nuclear repulsion energy 32.5291794140 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Wed May 22 09:04:16 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 74 RedAO= T EigKep= 3.24D-03 NBF= 50 24 - NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 85 85 85 85 85 MxSgAt= 3 MxSgA2= 3. - Leave Link 302 at Wed May 22 09:04:16 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 22 09:04:16 2019, MaxMem= 671088640 cpu: 1.8 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -150.811256462277 - JPrj=0 DoOrth=F DoCkMO=F. - Initial guess orbital symmetries: - Alpha Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") - Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") - (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') - (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') - (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') - (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") - (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') - (A") (A') (A') (A') (A') - Beta Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A") (A') - Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") - (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") - (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') - (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") - (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") - (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') - (A') (A") (A') (A') (A') (A') - The electronic state of the initial guess is 2-A". - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Leave Link 401 at Wed May 22 09:04:17 2019, MaxMem= 671088640 cpu: 7.3 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=22117798. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 667141526 LenY= 667133860 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -150.875190671474 - DIIS: error= 3.86D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -150.875190671474 IErMin= 1 ErrMin= 3.86D-02 - ErrMax= 3.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-01 BMatP= 2.09D-01 - IDIUse=3 WtCom= 6.14D-01 WtEn= 3.86D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.363 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - GapD= 0.278 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=2.25D-03 MaxDP=4.44D-02 OVMax= 1.40D-01 - - Cycle 2 Pass 0 IDiag 1: - E= -150.888277074841 Delta-E= -0.013086403367 Rises=F Damp=T - DIIS: error= 1.33D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -150.888277074841 IErMin= 2 ErrMin= 1.33D-02 - ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-02 BMatP= 2.09D-01 - IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01 - Coeff-Com: -0.204D+00 0.120D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.177D+00 0.118D+01 - Gap= 0.442 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=7.39D-04 MaxDP=1.94D-02 DE=-1.31D-02 OVMax= 6.48D-02 - - Cycle 3 Pass 0 IDiag 1: - E= -150.899495290716 Delta-E= -0.011218215875 Rises=F Damp=F - DIIS: error= 1.06D-02 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -150.899495290716 IErMin= 3 ErrMin= 1.06D-02 - ErrMax= 1.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-02 BMatP= 3.94D-02 - IDIUse=3 WtCom= 8.94D-01 WtEn= 1.06D-01 - Coeff-Com: -0.226D+00 0.616D+00 0.610D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.202D+00 0.550D+00 0.651D+00 - Gap= 0.428 Goal= None Shift= 0.000 - Gap= 0.291 Goal= None Shift= 0.000 - RMSDP=5.29D-04 MaxDP=1.11D-02 DE=-1.12D-02 OVMax= 4.88D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -150.902838445335 Delta-E= -0.003343154619 Rises=F Damp=F - DIIS: error= 3.65D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -150.902838445335 IErMin= 4 ErrMin= 3.65D-03 - ErrMax= 3.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-03 BMatP= 2.28D-02 - IDIUse=3 WtCom= 9.64D-01 WtEn= 3.65D-02 - Coeff-Com: -0.540D-01 0.110D+00 0.346D+00 0.598D+00 - Coeff-En: 0.000D+00 0.000D+00 0.108D+00 0.892D+00 - Coeff: -0.520D-01 0.106D+00 0.337D+00 0.609D+00 - Gap= 0.429 Goal= None Shift= 0.000 - Gap= 0.295 Goal= None Shift= 0.000 - RMSDP=1.77D-04 MaxDP=3.47D-03 DE=-3.34D-03 OVMax= 7.43D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -150.903562702793 Delta-E= -0.000724257458 Rises=F Damp=F - DIIS: error= 1.10D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -150.903562702793 IErMin= 5 ErrMin= 1.10D-03 - ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 4.50D-03 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 - Coeff-Com: 0.178D-01-0.515D-01 0.685D-02 0.581D-01 0.969D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.176D-01-0.510D-01 0.677D-02 0.574D-01 0.969D+00 - Gap= 0.431 Goal= None Shift= 0.000 - Gap= 0.296 Goal= None Shift= 0.000 - RMSDP=8.40D-05 MaxDP=2.01D-03 DE=-7.24D-04 OVMax= 9.09D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -150.903648715484 Delta-E= -0.000086012691 Rises=F Damp=F - DIIS: error= 4.88D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -150.903648715484 IErMin= 6 ErrMin= 4.88D-04 - ErrMax= 4.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-05 BMatP= 1.28D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.88D-03 - Coeff-Com: 0.117D-01-0.192D-01-0.679D-01-0.205D+00-0.130D+00 0.141D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.116D-01-0.191D-01-0.675D-01-0.204D+00-0.129D+00 0.141D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=8.08D-05 MaxDP=1.71D-03 DE=-8.60D-05 OVMax= 8.81D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -150.903689585287 Delta-E= -0.000040869803 Rises=F Damp=F - DIIS: error= 1.25D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -150.903689585287 IErMin= 7 ErrMin= 1.25D-04 - ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-06 BMatP= 4.49D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 - Coeff-Com: -0.675D-02 0.140D-01 0.378D-01 0.817D-01-0.851D-01-0.644D+00 - Coeff-Com: 0.160D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.674D-02 0.139D-01 0.378D-01 0.816D-01-0.850D-01-0.644D+00 - Coeff: 0.160D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.297 Goal= None Shift= 0.000 - RMSDP=3.15D-05 MaxDP=8.01D-04 DE=-4.09D-05 OVMax= 3.41D-03 - - Cycle 8 Pass 0 IDiag 1: - E= -150.903693623633 Delta-E= -0.000004038346 Rises=F Damp=F - DIIS: error= 1.80D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -150.903693623633 IErMin= 8 ErrMin= 1.80D-05 - ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-08 BMatP= 3.71D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.458D-03-0.115D-02-0.231D-02-0.467D-02 0.184D-01 0.431D-01 - Coeff-Com: -0.252D+00 0.120D+01 - Coeff: 0.458D-03-0.115D-02-0.231D-02-0.467D-02 0.184D-01 0.431D-01 - Coeff: -0.252D+00 0.120D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=3.24D-06 MaxDP=5.98D-05 DE=-4.04D-06 OVMax= 2.35D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 9 Pass 1 IDiag 1: - E= -150.903682081100 Delta-E= 0.000011542533 Rises=F Damp=F - DIIS: error= 3.48D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -150.903682081100 IErMin= 1 ErrMin= 3.48D-05 - ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 2.80D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=3.24D-06 MaxDP=5.98D-05 DE= 1.15D-05 OVMax= 6.11D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -150.903682121989 Delta-E= -0.000000040889 Rises=F Damp=F - DIIS: error= 3.97D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -150.903682121989 IErMin= 2 ErrMin= 3.97D-06 - ErrMax= 3.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-09 BMatP= 2.80D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.496D-01 0.105D+01 - Coeff: -0.496D-01 0.105D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=5.73D-07 MaxDP=1.38D-05 DE=-4.09D-08 OVMax= 1.96D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -150.903682123495 Delta-E= -0.000000001505 Rises=F Damp=F - DIIS: error= 2.09D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -150.903682123495 IErMin= 3 ErrMin= 2.09D-06 - ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 3.45D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.200D-01 0.317D+00 0.703D+00 - Coeff: -0.200D-01 0.317D+00 0.703D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.89D-07 MaxDP=3.76D-06 DE=-1.51D-09 OVMax= 1.03D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -150.903682123800 Delta-E= -0.000000000306 Rises=F Damp=F - DIIS: error= 1.74D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -150.903682123800 IErMin= 4 ErrMin= 1.74D-06 - ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-10 BMatP= 1.25D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.528D-02-0.196D+00 0.411D+00 0.779D+00 - Coeff: 0.528D-02-0.196D+00 0.411D+00 0.779D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.72D-07 MaxDP=3.48D-06 DE=-3.06D-10 OVMax= 6.51D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -150.903682124026 Delta-E= -0.000000000226 Rises=F Damp=F - DIIS: error= 5.62D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -150.903682124026 IErMin= 5 ErrMin= 5.62D-07 - ErrMax= 5.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-11 BMatP= 7.06D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.834D-02-0.169D+00-0.243D-01 0.251D+00 0.934D+00 - Coeff: 0.834D-02-0.169D+00-0.243D-01 0.251D+00 0.934D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.08D-07 MaxDP=2.18D-06 DE=-2.26D-10 OVMax= 4.20D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -150.903682124074 Delta-E= -0.000000000048 Rises=F Damp=F - DIIS: error= 1.88D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -150.903682124074 IErMin= 6 ErrMin= 1.88D-07 - ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 8.15D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.111D-02-0.128D-01-0.474D-01-0.720D-01 0.251D+00 0.880D+00 - Coeff: 0.111D-02-0.128D-01-0.474D-01-0.720D-01 0.251D+00 0.880D+00 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=3.25D-08 MaxDP=6.74D-07 DE=-4.84D-11 OVMax= 1.15D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -150.903682124080 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 8.85D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -150.903682124080 IErMin= 7 ErrMin= 8.85D-08 - ErrMax= 8.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 1.29D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.992D-03 0.221D-01 0.205D-02-0.608D-01-0.976D-01 0.968D-01 - Coeff-Com: 0.104D+01 - Coeff: -0.992D-03 0.221D-01 0.205D-02-0.608D-01-0.976D-01 0.968D-01 - Coeff: 0.104D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.38D-08 MaxDP=2.30D-07 DE=-5.80D-12 OVMax= 1.01D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -150.903682124081 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 3.28D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -150.903682124081 IErMin= 8 ErrMin= 3.28D-08 - ErrMax= 3.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-13 BMatP= 1.30D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.251D-03-0.704D-02 0.816D-02 0.214D-01 0.197D-01-0.156D+00 - Coeff-Com: -0.331D+00 0.145D+01 - Coeff: 0.251D-03-0.704D-02 0.816D-02 0.214D-01 0.197D-01-0.156D+00 - Coeff: -0.331D+00 0.145D+01 - Gap= 0.432 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=5.90D-09 MaxDP=1.40D-07 DE=-1.19D-12 OVMax= 6.20D-07 - - SCF Done: E(UM062X) = -150.903682124 A.U. after 16 cycles - NFock= 16 Conv=0.59D-08 -V/T= 2.0046 - = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 - = 0.000000000000E+00 - KE= 1.502064783044D+02 PE=-4.220170608785D+02 EE= 8.837772103599D+01 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7543, after 0.7500 - Leave Link 502 at Wed May 22 09:04:19 2019, MaxMem= 671088640 cpu: 45.8 elap: 2.4 - (Enter /shared/centos7/gaussian/g16/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 74 - NBasis= 74 NAE= 9 NBE= 8 NFC= 0 NFV= 0 - NROrb= 74 NOA= 9 NOB= 8 NVA= 65 NVB= 66 - Leave Link 801 at Wed May 22 09:04:19 2019, MaxMem= 671088640 cpu: 2.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l1101.exe) - Using compressed storage, NAtomX= 3. - Will process 4 centers per pass. - Leave Link 1101 at Wed May 22 09:04:20 2019, MaxMem= 671088640 cpu: 6.9 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Wed May 22 09:04:20 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 3. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 671088300. - G2DrvN: will do 4 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Wed May 22 09:04:22 2019, MaxMem= 671088640 cpu: 31.0 elap: 1.6 - (Enter /shared/centos7/gaussian/g16/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=111 - Direct CPHF calculation. - Differentiating once with respect to nuclear coordinates. - Using symmetry in CPHF. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - 888 words used for storage of precomputed grid. - Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=22050665. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - MDV= 671088640 using IRadAn= 1. - Solving linear equations simultaneously, MaxMat= 0. - There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. - 6 vectors produced by pass 0 Test12= 9.28D-15 8.33D-09 XBig12= 1.55D-01 1.48D-01. - AX will form 6 AO Fock derivatives at one time. - 6 vectors produced by pass 1 Test12= 9.28D-15 8.33D-09 XBig12= 2.68D-02 8.09D-02. - 6 vectors produced by pass 2 Test12= 9.28D-15 8.33D-09 XBig12= 2.75D-03 2.57D-02. - 6 vectors produced by pass 3 Test12= 9.28D-15 8.33D-09 XBig12= 9.61D-05 2.63D-03. - 6 vectors produced by pass 4 Test12= 9.28D-15 8.33D-09 XBig12= 1.49D-06 3.34D-04. - 6 vectors produced by pass 5 Test12= 9.28D-15 8.33D-09 XBig12= 5.81D-08 8.19D-05. - 6 vectors produced by pass 6 Test12= 9.28D-15 8.33D-09 XBig12= 1.56D-09 1.14D-05. - 6 vectors produced by pass 7 Test12= 9.28D-15 8.33D-09 XBig12= 2.45D-11 1.84D-06. - 5 vectors produced by pass 8 Test12= 9.28D-15 8.33D-09 XBig12= 2.93D-13 1.10D-07. - 1 vectors produced by pass 9 Test12= 9.28D-15 8.33D-09 XBig12= 3.20D-15 1.42D-08. - InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 - Solved reduced A of dimension 54 with 6 vectors. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Wed May 22 09:04:24 2019, MaxMem= 671088640 cpu: 47.8 elap: 2.4 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") - Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") - (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') - (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") - (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') - (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") - (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') - (A") (A') (A') (A') (A') - Beta Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A") (A') - Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") - (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") - (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') - (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") - (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") - (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') - (A') (A") (A') (A') (A') (A') - The electronic state is 2-A". - Alpha occ. eigenvalues -- -19.75405 -19.70992 -1.34726 -0.98629 -0.65671 - Alpha occ. eigenvalues -- -0.60019 -0.57496 -0.38685 -0.38564 - Alpha virt. eigenvalues -- 0.04626 0.18937 0.39373 0.53470 0.56868 - Alpha virt. eigenvalues -- 0.56980 0.62194 0.67804 0.67977 0.73159 - Alpha virt. eigenvalues -- 0.80744 0.94628 1.14504 1.31072 1.34834 - Alpha virt. eigenvalues -- 1.46760 1.53064 1.57344 1.81907 1.91346 - Alpha virt. eigenvalues -- 2.00595 2.15828 2.22031 2.24070 2.52446 - Alpha virt. eigenvalues -- 3.16733 3.21357 3.34504 3.50365 3.57501 - Alpha virt. eigenvalues -- 3.64088 3.67888 3.71845 3.75355 4.01193 - Alpha virt. eigenvalues -- 4.03979 4.30927 4.52365 4.70862 4.75973 - Alpha virt. eigenvalues -- 4.86528 4.91073 5.00808 5.12836 5.16591 - Alpha virt. eigenvalues -- 5.30259 5.63567 5.97049 6.13141 6.15041 - Alpha virt. eigenvalues -- 6.18181 6.28142 6.28699 6.30756 6.33855 - Alpha virt. eigenvalues -- 6.38135 6.47640 6.53599 6.76265 6.89288 - Alpha virt. eigenvalues -- 7.01752 7.18331 7.49682 8.88363 11.43608 - Beta occ. eigenvalues -- -19.74654 -19.69486 -1.31403 -0.93721 -0.63812 - Beta occ. eigenvalues -- -0.55122 -0.49871 -0.35817 - Beta virt. eigenvalues -- -0.06061 0.04919 0.20884 0.39542 0.53628 - Beta virt. eigenvalues -- 0.57468 0.58935 0.62643 0.68185 0.70518 - Beta virt. eigenvalues -- 0.73602 0.80883 0.95784 1.15114 1.33880 - Beta virt. eigenvalues -- 1.36382 1.48780 1.53868 1.59968 1.83089 - Beta virt. eigenvalues -- 1.91816 2.01633 2.17583 2.22376 2.24745 - Beta virt. eigenvalues -- 2.52727 3.17391 3.21579 3.36656 3.51063 - Beta virt. eigenvalues -- 3.61111 3.64825 3.68042 3.75980 3.78370 - Beta virt. eigenvalues -- 4.02016 4.06082 4.31200 4.52764 4.72695 - Beta virt. eigenvalues -- 4.77030 4.88125 4.91792 5.01963 5.16533 - Beta virt. eigenvalues -- 5.18469 5.31129 5.64945 5.98204 6.17652 - Beta virt. eigenvalues -- 6.21787 6.22779 6.30991 6.32522 6.34789 - Beta virt. eigenvalues -- 6.39205 6.39963 6.48744 6.55999 6.77153 - Beta virt. eigenvalues -- 6.89620 7.04787 7.18115 7.51346 8.90262 - Beta virt. eigenvalues -- 11.44233 - Condensed to atoms (all electrons): - 1 2 3 - 1 O 7.728970 0.078676 0.305407 - 2 O 0.078676 8.116162 -0.038302 - 3 H 0.305407 -0.038302 0.463305 - Atomic-Atomic Spin Densities. - 1 2 3 - 1 O 0.395413 -0.140111 0.004128 - 2 O -0.140111 0.893787 -0.000961 - 3 H 0.004128 -0.000961 -0.015313 - Mulliken charges and spin densities: - 1 2 - 1 O -0.113053 0.259430 - 2 O -0.156537 0.752716 - 3 H 0.269590 -0.012146 - Sum of Mulliken charges = 0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 O 0.156537 0.247284 - 2 O -0.156537 0.752716 - APT charges: - 1 - 1 O -0.314857 - 2 O -0.152153 - 3 H 0.467009 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 O 0.152153 - 2 O -0.152153 - Electronic spatial extent (au): = 53.6048 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -1.7702 Y= -1.3876 Z= 0.0000 Tot= 2.2492 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -9.6896 YY= -10.9859 ZZ= -10.8854 - XY= 1.6151 XZ= -0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.8307 YY= -0.4657 ZZ= -0.3651 - XY= 1.6151 XZ= -0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -2.3048 YYY= -1.5078 ZZZ= -0.0000 XYY= -1.6380 - XXY= -2.0049 XXZ= 0.0000 XZZ= -0.1753 YZZ= 0.0946 - YYZ= 0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -8.7416 YYYY= -35.4156 ZZZZ= -7.7445 XXXY= 0.3142 - XXXZ= 0.0000 YYYX= 0.2795 YYYZ= 0.0000 ZZZX= -0.0000 - ZZZY= 0.0000 XXYY= -7.2809 XXZZ= -3.0568 YYZZ= -7.5544 - XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.3332 - N-N= 3.252917941397D+01 E-N=-4.220170610600D+02 KE= 1.502064783044D+02 - Symmetry A' KE= 1.428884354855D+02 - Symmetry A" KE= 7.318042818901D+00 - Symmetry A' SP= 2.261721117737D-14 - Symmetry A" SP= 1.000000000000D+00 - Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 - Approx polarizability: 9.355 1.426 18.253 0.000 -0.000 6.725 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 O(17) 0.04399 -26.66797 -9.51580 -8.89548 - 2 O(17) 0.16625 -100.78243 -35.96168 -33.61740 - 3 H(1) -0.00660 -29.48126 -10.51965 -9.83389 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom -0.707957 -0.803998 1.511955 - 2 Atom -1.594765 -1.622820 3.217585 - 3 Atom 0.049621 -0.022529 -0.027092 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.028345 0.000000 -0.000000 - 2 Atom -0.007404 -0.000000 -0.000000 - 3 Atom 0.038067 -0.000000 -0.000000 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.8117 58.737 20.959 19.593 -0.2635 0.9647 -0.0000 - 1 O(17) Bbb -0.7002 50.667 18.079 16.901 0.9647 0.2635 -0.0000 - Bcc 1.5120 -109.404 -39.038 -36.493 0.0000 0.0000 1.0000 - - Baa -1.6247 117.559 41.948 39.213 0.2404 0.9707 -0.0000 - 2 O(17) Bbb -1.5929 115.263 41.129 38.448 0.9707 -0.2404 0.0000 - Bcc 3.2176 -232.822 -83.077 -77.661 0.0000 0.0000 1.0000 - - Baa -0.0389 -20.755 -7.406 -6.923 -0.3951 0.9187 -0.0000 - 3 H(1) Bbb -0.0271 -14.455 -5.158 -4.822 0.0000 0.0000 1.0000 - Bcc 0.0660 35.210 12.564 11.745 0.9187 0.3951 -0.0000 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed May 22 09:04:25 2019, MaxMem= 671088640 cpu: 8.4 elap: 0.8 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 5.90D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral second derivatives. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 85 MinDer = 2 MaxDer = 2 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33539565 working-precision words and 351 shell-pairs - PRISM was handed 33539565 working-precision words and 351 shell-pairs - PRISM was handed 33539565 working-precision words and 351 shell-pairs - PRISM was handed 33539565 working-precision words and 351 shell-pairs - PRISM was handed 33539565 working-precision words and 351 shell-pairs - PRISM was handed 33539565 working-precision words and 351 shell-pairs - PRISM was handed 33539565 working-precision words and 351 shell-pairs - PRISM was handed 33539565 working-precision words and 351 shell-pairs - PRISM was handed 33539565 working-precision words and 351 shell-pairs - PRISM was handed 33539565 working-precision words and 351 shell-pairs - PRISM was handed 33539565 working-precision words and 351 shell-pairs - PRISM was handed 33539565 working-precision words and 351 shell-pairs - PRISM was handed 33539565 working-precision words and 351 shell-pairs - PRISM was handed 33539565 working-precision words and 351 shell-pairs - PRISM was handed 33539565 working-precision words and 351 shell-pairs - PRISM was handed 33539565 working-precision words and 351 shell-pairs - PRISM was handed 33539565 working-precision words and 351 shell-pairs - PRISM was handed 33539565 working-precision words and 351 shell-pairs - PRISM was handed 33539565 working-precision words and 351 shell-pairs - PRISM was handed 33539565 working-precision words and 351 shell-pairs - IPart= 19 NShTot= 5 NBatch= 5 AvBLen= 1.0 - IPart= 13 NShTot= 8 NBatch= 7 AvBLen= 1.1 - IPart= 4 NShTot= 23 NBatch= 20 AvBLen= 1.2 - IPart= 2 NShTot= 27 NBatch= 24 AvBLen= 1.1 - IPart= 12 NShTot= 8 NBatch= 7 AvBLen= 1.1 - IPart= 18 NShTot= 5 NBatch= 5 AvBLen= 1.0 - IPart= 3 NShTot= 26 NBatch= 23 AvBLen= 1.1 - IPart= 6 NShTot= 21 NBatch= 18 AvBLen= 1.2 - IPart= 5 NShTot= 22 NBatch= 19 AvBLen= 1.2 - IPart= 15 NShTot= 7 NBatch= 6 AvBLen= 1.2 - IPart= 16 NShTot= 6 NBatch= 6 AvBLen= 1.0 - IPart= 14 NShTot= 8 NBatch= 7 AvBLen= 1.1 - IPart= 11 NShTot= 15 NBatch= 14 AvBLen= 1.1 - IPart= 7 NShTot= 21 NBatch= 18 AvBLen= 1.2 - IPart= 10 NShTot= 15 NBatch= 14 AvBLen= 1.1 - IPart= 9 NShTot= 21 NBatch= 18 AvBLen= 1.2 - IPart= 8 NShTot= 21 NBatch= 18 AvBLen= 1.2 - IPart= 17 NShTot= 6 NBatch= 6 AvBLen= 1.0 - IPart= 0 NShTot= 48 NBatch= 43 AvBLen= 1.1 - IPart= 1 NShTot= 38 NBatch= 35 AvBLen= 1.1 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 85 MinDer = 2 MaxDer = 2 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33540589 working-precision words and 351 shell-pairs - PRISM was handed 33540589 working-precision words and 351 shell-pairs - PRISM was handed 33540589 working-precision words and 351 shell-pairs - PRISM was handed 33540589 working-precision words and 351 shell-pairs - PRISM was handed 33540589 working-precision words and 351 shell-pairs - PRISM was handed 33540589 working-precision words and 351 shell-pairs - PRISM was handed 33540589 working-precision words and 351 shell-pairs - PRISM was handed 33540589 working-precision words and 351 shell-pairs - PRISM was handed 33540589 working-precision words and 351 shell-pairs - PRISM was handed 33540589 working-precision words and 351 shell-pairs - PRISM was handed 33540589 working-precision words and 351 shell-pairs - PRISM was handed 33540589 working-precision words and 351 shell-pairs - PRISM was handed 33540589 working-precision words and 351 shell-pairs - PRISM was handed 33540589 working-precision words and 351 shell-pairs - PRISM was handed 33540589 working-precision words and 351 shell-pairs - PRISM was handed 33540589 working-precision words and 351 shell-pairs - PRISM was handed 33540589 working-precision words and 351 shell-pairs - PRISM was handed 33540589 working-precision words and 351 shell-pairs - PRISM was handed 33540589 working-precision words and 351 shell-pairs - PRISM was handed 33540589 working-precision words and 351 shell-pairs - IPart= 7 NShTot= 63 NBatch= 21 AvBLen= 3.0 - IPart= 13 NShTot= 24 NBatch= 8 AvBLen= 3.0 - IPart= 2 NShTot= 81 NBatch= 27 AvBLen= 3.0 - IPart= 8 NShTot= 63 NBatch= 21 AvBLen= 3.0 - IPart= 9 NShTot= 63 NBatch= 21 AvBLen= 3.0 - IPart= 14 NShTot= 24 NBatch= 8 AvBLen= 3.0 - IPart= 5 NShTot= 66 NBatch= 22 AvBLen= 3.0 - IPart= 6 NShTot= 66 NBatch= 22 AvBLen= 3.0 - IPart= 16 NShTot= 18 NBatch= 6 AvBLen= 3.0 - IPart= 10 NShTot= 45 NBatch= 15 AvBLen= 3.0 - IPart= 12 NShTot= 27 NBatch= 9 AvBLen= 3.0 - IPart= 4 NShTot= 69 NBatch= 23 AvBLen= 3.0 - IPart= 0 NShTot= 141 NBatch= 47 AvBLen= 3.0 - IPart= 11 NShTot= 45 NBatch= 15 AvBLen= 3.0 - IPart= 17 NShTot= 18 NBatch= 6 AvBLen= 3.0 - IPart= 15 NShTot= 21 NBatch= 7 AvBLen= 3.0 - IPart= 3 NShTot= 78 NBatch= 26 AvBLen= 3.0 - IPart= 1 NShTot= 111 NBatch= 37 AvBLen= 3.0 - IPart= 18 NShTot= 15 NBatch= 5 AvBLen= 3.0 - IPart= 19 NShTot= 15 NBatch= 5 AvBLen= 3.0 - PrSmSu: NxtVal= 21. - Polarizability after L701: - 1 2 3 - 1 0.000000D+00 - 2 0.000000D+00 0.000000D+00 - 3 0.000000D+00 0.000000D+00 0.000000D+00 - Dipole Derivatives after L701: - 1 2 3 4 5 - 1 -0.596309D+00 -0.153846D+00 0.000000D+00 -0.131610D+00 0.724636D-01 - 2 -0.408849D+00 -0.233443D+00 0.000000D+00 0.416603D-01 -0.155182D+00 - 3 0.000000D+00 0.000000D+00 -0.114818D+00 0.000000D+00 0.000000D+00 - 6 7 8 9 - 1 0.000000D+00 0.727919D+00 0.813826D-01 0.000000D+00 - 2 0.000000D+00 0.367189D+00 0.388625D+00 0.000000D+00 - 3 -0.169666D+00 0.000000D+00 0.000000D+00 0.284484D+00 - Hessian after L701: - 1 2 3 4 5 - 1 0.746600D+01 - 2 -0.876603D+00 -0.105481D+01 - 3 0.000000D+00 0.000000D+00 0.115553D+02 - 4 -0.646030D+01 -0.726723D-01 0.000000D+00 0.616164D+01 - 5 -0.147362D+00 0.452325D+01 0.000000D+00 -0.150083D-01 -0.444643D+01 - 6 0.000000D+00 0.000000D+00 -0.756603D+01 0.000000D+00 0.000000D+00 - 7 -0.100571D+01 0.949276D+00 0.000000D+00 0.298655D+00 0.162370D+00 - 8 0.102397D+01 -0.346844D+01 0.000000D+00 0.876806D-01 -0.768248D-01 - 9 0.000000D+00 0.000000D+00 -0.398922D+01 0.000000D+00 0.000000D+00 - 6 7 8 9 - 6 0.755681D+01 - 7 0.000000D+00 0.707050D+00 - 8 0.000000D+00 -0.111165D+01 0.354527D+01 - 9 0.921972D-02 0.000000D+00 0.000000D+00 0.398000D+01 - Leave Link 701 at Wed May 22 09:04:25 2019, MaxMem= 671088640 cpu: 6.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 22 09:04:25 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 100147. - Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100147 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - FoFCou: KetSym=F NOpSet= 2 NOpAb=2 NOp= 2. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-08 IAcrcy= 12. - PrismS was handed 671034775 working-precision words and 351 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 61776 NTPThr= 100 NPartT= 20 Incr= 30 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540359 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 16 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 7 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540359 working-precision words and 351 shell-pairs - PrismC: IPart= 7 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540359 working-precision words and 351 shell-pairs - PrismC: IPart= 2 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540359 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 10 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 10 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 8 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 4 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 13 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540359 working-precision words and 351 shell-pairs - PrismC was handed 33540359 working-precision words and 351 shell-pairs - PrismC was handed 33540359 working-precision words and 351 shell-pairs - PrismC was handed 33540359 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 17 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540359 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 15 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 14 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540359 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 12 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540359 working-precision words and 351 shell-pairs - PrismC: IPart= 12 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 11 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 18 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 3 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 6 JobTyp=22 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 1 JobTyp=22 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=22 DoJE=F Cont=F. - PrismC was handed 33540359 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 19 JobTyp=22 DoJE=F Cont=F. - PrismC was handed 33540359 working-precision words and 351 shell-pairs - PrismC was handed 33540359 working-precision words and 351 shell-pairs - PrismC was handed 33540359 working-precision words and 351 shell-pairs - PrismC: IPart= 6 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540359 working-precision words and 351 shell-pairs - PrismC: IPart= 18 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540359 working-precision words and 351 shell-pairs - PrismC: IPart= 1 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540359 working-precision words and 351 shell-pairs - PrismC: IPart= 19 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 5 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540359 working-precision words and 351 shell-pairs - PrismC was handed 33540359 working-precision words and 351 shell-pairs - IPart= 1 NShTot= 3418 NShNF= 3418 NShFF= 0 MinMC= 7 - NShCPU= 3418 NBCPU= 861 AvBCPU= 4.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 3357 NShNF= 3357 NShFF= 0 MinMC= 7 - NShCPU= 3357 NBCPU= 800 AvBCPU= 4.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 3351 NShNF= 3351 NShFF= 0 MinMC= 7 - NShCPU= 3351 NBCPU= 797 AvBCPU= 4.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 3184 NShNF= 3184 NShFF= 0 MinMC= 7 - NShCPU= 3184 NBCPU= 717 AvBCPU= 4.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 2867 NShNF= 2867 NShFF= 0 MinMC= 7 - NShCPU= 2867 NBCPU= 572 AvBCPU= 5.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 2831 NShNF= 2831 NShFF= 0 MinMC= 7 - NShCPU= 2831 NBCPU= 559 AvBCPU= 5.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 2808 NShNF= 2808 NShFF= 0 MinMC= 7 - NShCPU= 2808 NBCPU= 560 AvBCPU= 5.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 2874 NShNF= 2874 NShFF= 0 MinMC= 7 - NShCPU= 2874 NBCPU= 574 AvBCPU= 5.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 3020 NShNF= 3020 NShFF= 0 MinMC= 7 - NShCPU= 3020 NBCPU= 650 AvBCPU= 4.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 2787 NShNF= 2787 NShFF= 0 MinMC= 7 - NShCPU= 2787 NBCPU= 549 AvBCPU= 5.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 2792 NShNF= 2792 NShFF= 0 MinMC= 7 - NShCPU= 2792 NBCPU= 551 AvBCPU= 5.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 3001 NShNF= 3001 NShFF= 0 MinMC= 7 - NShCPU= 3001 NBCPU= 629 AvBCPU= 4.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 2915 NShNF= 2915 NShFF= 0 MinMC= 7 - NShCPU= 2915 NBCPU= 575 AvBCPU= 5.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 2997 NShNF= 2997 NShFF= 0 MinMC= 7 - NShCPU= 2997 NBCPU= 627 AvBCPU= 4.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 2873 NShNF= 2873 NShFF= 0 MinMC= 7 - NShCPU= 2873 NBCPU= 570 AvBCPU= 5.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 3113 NShNF= 3113 NShFF= 0 MinMC= 7 - NShCPU= 3113 NBCPU= 697 AvBCPU= 4.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 3069 NShNF= 3069 NShFF= 0 MinMC= 7 - NShCPU= 3069 NBCPU= 661 AvBCPU= 4.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 3144 NShNF= 3144 NShFF= 0 MinMC= 7 - NShCPU= 3144 NBCPU= 713 AvBCPU= 4.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 3113 NShNF= 3113 NShFF= 0 MinMC= 7 - NShCPU= 3113 NBCPU= 695 AvBCPU= 4.5 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 3524 NShNF= 3524 NShFF= 0 MinMC= 7 - NShCPU= 3524 NBCPU= 893 AvBCPU= 3.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 601 LenVP= 33540360 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.99 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 3655 LenD1P= 0 GPUOK=F - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 14 1950 of 2093 points in 4 batches and 24 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 4 2476 of 2660 points in 5 batches and 27 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 15 1192 of 1262 points in 3 batches and 16 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 0 1372 of 1372 points in 1 batches and 3 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 19 1365 of 1365 points in 1 batches and 3 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 16 1196 of 1262 points in 3 batches and 12 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 9 1638 of 1687 points in 2 batches and 13 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 7 1196 of 1249 points in 3 batches and 10 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 2 1967 of 1967 points in 2 batches and 5 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 3 2795 of 2846 points in 4 batches and 18 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 12 1512 of 1558 points in 3 batches and 12 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 5 1523 of 1558 points in 3 batches and 12 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 17 1503 of 1558 points in 3 batches and 7 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 13 1499 of 1545 points in 3 batches and 6 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 8 1480 of 1558 points in 3 batches and 10 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 10 1488 of 1558 points in 3 batches and 8 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 18 1513 of 1558 points in 3 batches and 9 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 11 1516 of 1558 points in 3 batches and 11 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 6 1512 of 1558 points in 3 batches and 10 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 1 3691 of 3819 points in 6 batches and 22 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - Polarizability after L703: - 1 2 3 - 1 0.000000D+00 - 2 0.000000D+00 0.000000D+00 - 3 0.000000D+00 0.000000D+00 0.000000D+00 - Dipole Derivatives after L703: - 1 2 3 4 5 - 1 -0.596309D+00 -0.153846D+00 0.000000D+00 -0.131610D+00 0.724636D-01 - 2 -0.408849D+00 -0.233443D+00 0.000000D+00 0.416603D-01 -0.155182D+00 - 3 0.000000D+00 0.000000D+00 -0.114818D+00 0.000000D+00 0.000000D+00 - 6 7 8 9 - 1 0.000000D+00 0.727919D+00 0.813826D-01 0.000000D+00 - 2 0.000000D+00 0.367189D+00 0.388625D+00 0.000000D+00 - 3 -0.169666D+00 0.000000D+00 0.000000D+00 0.284484D+00 - Hessian after L703: - 1 2 3 4 5 - 1 0.478981D+00 - 2 0.527590D-01 0.514209D+00 - 3 0.000000D+00 0.000000D+00 0.116487D-01 - 4 -0.555560D-01 0.133341D-01 0.000000D+00 0.389680D-01 - 5 -0.260117D-01 -0.468003D+00 0.000000D+00 0.378868D-01 0.520320D+00 - 6 0.000000D+00 0.000000D+00 -0.224875D-03 0.000000D+00 0.000000D+00 - 7 -0.423425D+00 -0.660932D-01 0.000000D+00 0.165880D-01 -0.118751D-01 - 8 -0.267474D-01 -0.462060D-01 0.000000D+00 -0.512210D-01 -0.523167D-01 - 9 0.000000D+00 0.000000D+00 -0.114238D-01 0.000000D+00 0.000000D+00 - 6 7 8 9 - 6 -0.172396D-02 - 7 0.000000D+00 0.406837D+00 - 8 0.000000D+00 0.779683D-01 0.985226D-01 - 9 0.194884D-02 0.000000D+00 0.000000D+00 0.947496D-02 - Leave Link 703 at Wed May 22 09:04:28 2019, MaxMem= 671088640 cpu: 44.1 elap: 2.2 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 61 IFX = 70 IFXYZ = 79 - IFFX = 88 IFFFX = 133 IFLen = 9 - IFFLen= 45 IFFFLn= 0 IEDerv= 133 - LEDerv= 485 IFroze= 754 ICStrt= 11896 - Dipole =-6.96431738D-01-5.45912421D-01 2.90782096D-33 - DipoleDeriv =-5.96308571D-01-4.08849477D-01 3.52842419D-33 - -1.53846172D-01-2.33442868D-01 1.60235430D-33 - -1.00257746D-32-1.36605402D-32-1.14818334D-01 - -1.31610486D-01 4.16603108D-02-1.39099237D-34 - 7.24635668D-02-1.55182238D-01 8.05144355D-35 - -2.30920915D-33-1.13140832D-33-1.69665506D-01 - 7.27919057D-01 3.67189166D-01-3.38932496D-33 - 8.13826057D-02 3.88625106D-01-1.68286873D-33 - 1.23349838D-32 1.47919486D-32 2.84483840D-01 - Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 - 0.00000000D+00 0.00000000D+00 0.00000000D+00 - Quadrupole = 6.17614873D-01-3.46200195D-01-2.71414678D-01 - 1.20080425D+00-1.91028365D-33 2.60166659D-32 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.021435204 0.004304970 0.000000000 - 2 8 -0.003564034 -0.004745107 -0.000000000 - 3 1 -0.017871171 0.000440137 -0.000000000 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.021435204 RMS 0.009619376 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-2 LEDeriv= 484 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.014132876 -0.016681204 0.000000000 - 2 8 0.005876843 0.000825278 -0.000000000 - 3 1 0.008256033 0.015855926 -0.000000000 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.016681204 RMS 0.009619376 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.550633D+00 - 2 0.131782D-01 0.442557D+00 - 3 0.000000D+00 0.000000D+00 0.116487D-01 - 4 -0.376937D+00 0.151520D+00 0.000000D+00 0.439849D+00 - 5 0.190866D+00 -0.146622D+00 0.000000D+00 -0.183561D+00 0.119439D+00 - 6 0.000000D+00 0.000000D+00 -0.224875D-03 0.000000D+00 0.000000D+00 - 7 -0.173696D+00 -0.164698D+00 0.000000D+00 -0.629118D-01 -0.730500D-02 - 8 -0.204044D+00 -0.295935D+00 0.000000D+00 0.320408D-01 0.271832D-01 - 9 0.000000D+00 0.000000D+00 -0.114238D-01 0.000000D+00 0.000000D+00 - 6 7 8 9 - 6 -0.172396D-02 - 7 0.000000D+00 0.236608D+00 - 8 0.000000D+00 0.172003D+00 0.268752D+00 - 9 0.194884D-02 0.000000D+00 0.000000D+00 0.947496D-02 - Cartesian forces in FCRed: - I= 1 X= -1.413287609818D-02 Y= -1.668120366249D-02 Z= 0.000000000000D+00 - I= 2 X= 5.876843365626D-03 Y= 8.252779139709D-04 Z= 0.000000000000D+00 - I= 3 X= 8.256032732595D-03 Y= 1.585592574849D-02 Z= 0.000000000000D+00 - Cartesian force constants in FCRed: - 1 2 3 4 5 - 1 0.550633D+00 - 2 0.131782D-01 0.442557D+00 - 3 0.000000D+00 0.000000D+00 0.116487D-01 - 4 -0.376937D+00 0.151520D+00 0.000000D+00 0.439849D+00 - 5 0.190866D+00 -0.146622D+00 0.000000D+00 -0.183561D+00 0.119439D+00 - 6 0.000000D+00 0.000000D+00 -0.224875D-03 0.000000D+00 0.000000D+00 - 7 -0.173696D+00 -0.164698D+00 0.000000D+00 -0.629118D-01 -0.730500D-02 - 8 -0.204044D+00 -0.295935D+00 0.000000D+00 0.320408D-01 0.271832D-01 - 9 0.000000D+00 0.000000D+00 -0.114238D-01 0.000000D+00 0.000000D+00 - 6 7 8 9 - 6 -0.172396D-02 - 7 0.000000D+00 0.236608D+00 - 8 0.000000D+00 0.172003D+00 0.268752D+00 - 9 0.194884D-02 0.000000D+00 0.000000D+00 0.947496D-02 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal forces: - 1 - 1 0.474567D-02 - 2 -0.172512D-01 - 3 0.879168D-02 - Internal force constants: - 1 2 3 - 1 0.520330D+00 - 2 0.239500D-01 0.425556D+00 - 3 0.899393D-01 -0.927075D-02 0.248501D+00 - Force constants in internal coordinates: - 1 2 3 - 1 0.520330D+00 - 2 0.239500D-01 0.425556D+00 - 3 0.899393D-01 -0.927075D-02 0.248501D+00 - Final forces over variables, Energy=-1.50903682D+02: - 4.74567495D-03-1.72512176D-02 8.79168217D-03 - Leave Link 716 at Wed May 22 09:04:28 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.017251218 RMS 0.011509700 - Search for a local minimum. - Step number 1 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .11510D-01 SwitMx=.10000D-02 MixMth= 1 - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- analytic derivatives used. - The second derivative matrix: - R1 R2 A1 - R1 0.52033 - R2 0.02395 0.42556 - A1 0.08994 -0.00927 0.24850 - ITU= 0 - Eigenvalues --- 0.22022 0.42348 0.55069 - RFO step: Lambda=-9.96383038D-04 EMin= 2.20217259D-01 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.02281574 RMS(Int)= 0.00028679 - Iteration 2 RMS(Cart)= 0.00032537 RMS(Int)= 0.00000002 - Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.74D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - ClnCor: largest displacement from symmetrization is 2.48D-16 for atom 2. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.46794 0.00475 0.00000 0.00546 0.00546 2.47340 - R2 1.87412 -0.01725 0.00000 -0.04006 -0.04006 1.83406 - A1 1.81162 0.00879 0.00000 0.03178 0.03178 1.84340 - Item Value Threshold Converged? - Maximum Force 0.017251 0.000450 NO - RMS Force 0.011510 0.000300 NO - Maximum Displacement 0.027392 0.001800 NO - RMS Displacement 0.022701 0.001200 NO - Predicted change in Energy=-4.995125D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 22 09:04:28 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.158058 0.443197 0.000000 - 2 8 0 0.998137 -0.170277 -0.000000 - 3 1 0 -0.826987 -0.260000 0.000000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 - 1 O 0.000000 - 2 O 1.308869 0.000000 - 3 H 0.970542 1.827328 0.000000 - Stoichiometry HO2(2) - Framework group CS[SG(HO2)] - Deg. of freedom 3 - Full point group CS NOp 2 - RotChk: IX=0 Diff= 2.38D-02 - Largest Abelian subgroup CS NOp 2 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.054982 -0.600567 -0.000000 - 2 8 0 0.054982 0.708302 -0.000000 - 3 1 0 -0.879720 -0.861876 0.000000 - --------------------------------------------------------------------- - Rotational constants (GHZ): 629.6563635 34.6837437 32.8729813 - Leave Link 202 at Wed May 22 09:04:28 2019, MaxMem= 671088640 cpu: 1.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 60 were deleted. - There are 59 symmetry adapted cartesian basis functions of A' symmetry. - There are 26 symmetry adapted cartesian basis functions of A" symmetry. - There are 50 symmetry adapted basis functions of A' symmetry. - There are 24 symmetry adapted basis functions of A" symmetry. - 74 basis functions, 121 primitive gaussians, 85 cartesian basis functions - 9 alpha electrons 8 beta electrons - nuclear repulsion energy 32.5539168724 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Wed May 22 09:04:28 2019, MaxMem= 671088640 cpu: 1.5 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 50 24 - NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 85 85 85 85 85 MxSgAt= 3 MxSgA2= 3. - Leave Link 302 at Wed May 22 09:04:28 2019, MaxMem= 671088640 cpu: 3.9 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 22 09:04:28 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-32215.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999996 0.000000 -0.000000 -0.002814 Ang= -0.32 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess orbital symmetries: - Alpha Orbitals: - Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") - Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") - (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') - (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") - (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') - (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") - (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') - (A") (A') (A') (A') (A') - Beta Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A") (A') - Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") - (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") - (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') - (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") - (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") - (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') - (A') (A") (A') (A') (A') (A') - The electronic state of the initial guess is 2-A". - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -150.810739723392 - Leave Link 401 at Wed May 22 09:04:29 2019, MaxMem= 671088640 cpu: 8.3 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=22117798. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 667141526 LenY= 667133860 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -150.903980582549 - DIIS: error= 1.94D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -150.903980582549 IErMin= 1 ErrMin= 1.94D-03 - ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-04 BMatP= 8.92D-04 - IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.456 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - GapD= 0.298 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. - RMSDP=1.65D-04 MaxDP=2.19D-03 OVMax= 4.36D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -150.904158024256 Delta-E= -0.000177441707 Rises=F Damp=F - DIIS: error= 5.46D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -150.904158024256 IErMin= 2 ErrMin= 5.46D-04 - ErrMax= 5.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 8.92D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.46D-03 - Coeff-Com: 0.115D+00 0.885D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.114D+00 0.886D+00 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=5.80D-05 MaxDP=1.08D-03 DE=-1.77D-04 OVMax= 3.09D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -150.904157065617 Delta-E= 0.000000958639 Rises=F Damp=F - DIIS: error= 6.00D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -150.904158024256 IErMin= 2 ErrMin= 5.46D-04 - ErrMax= 6.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 1.07D-04 - IDIUse=3 WtCom= 2.90D-01 WtEn= 7.10D-01 - Coeff-Com: -0.275D-01 0.534D+00 0.493D+00 - Coeff-En: 0.000D+00 0.512D+00 0.488D+00 - Coeff: -0.798D-02 0.519D+00 0.489D+00 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=3.33D-05 MaxDP=5.92D-04 DE= 9.59D-07 OVMax= 2.34D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -150.904177683937 Delta-E= -0.000020618320 Rises=F Damp=F - DIIS: error= 9.22D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -150.904177683937 IErMin= 4 ErrMin= 9.22D-05 - ErrMax= 9.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-06 BMatP= 1.07D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.165D-01 0.318D-01 0.154D+00 0.831D+00 - Coeff: -0.165D-01 0.318D-01 0.154D+00 0.831D+00 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=8.13D-06 MaxDP=1.25D-04 DE=-2.06D-05 OVMax= 3.63D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -150.904165792813 Delta-E= 0.000011891124 Rises=F Damp=F - DIIS: error= 2.93D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -150.904165792813 IErMin= 1 ErrMin= 2.93D-05 - ErrMax= 2.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-07 BMatP= 3.68D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=8.13D-06 MaxDP=1.25D-04 DE= 1.19D-05 OVMax= 1.49D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -150.904165887674 Delta-E= -0.000000094861 Rises=F Damp=F - DIIS: error= 1.64D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -150.904165887674 IErMin= 2 ErrMin= 1.64D-05 - ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-08 BMatP= 3.68D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.184D+00 0.816D+00 - Coeff: 0.184D+00 0.816D+00 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.50D-06 MaxDP=2.86D-05 DE=-9.49D-08 OVMax= 1.06D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -150.904165905570 Delta-E= -0.000000017896 Rises=F Damp=F - DIIS: error= 1.12D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -150.904165905570 IErMin= 3 ErrMin= 1.12D-05 - ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 6.53D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.647D-01 0.366D+00 0.698D+00 - Coeff: -0.647D-01 0.366D+00 0.698D+00 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=8.60D-07 MaxDP=1.73D-05 DE=-1.79D-08 OVMax= 3.13D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -150.904165914004 Delta-E= -0.000000008434 Rises=F Damp=F - DIIS: error= 7.83D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -150.904165914004 IErMin= 4 ErrMin= 7.83D-06 - ErrMax= 7.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 3.27D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.449D-01 0.403D-01 0.239D+00 0.765D+00 - Coeff: -0.449D-01 0.403D-01 0.239D+00 0.765D+00 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=4.94D-07 MaxDP=1.23D-05 DE=-8.43D-09 OVMax= 5.76D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -150.904165916638 Delta-E= -0.000000002634 Rises=F Damp=F - DIIS: error= 3.62D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -150.904165916638 IErMin= 5 ErrMin= 3.62D-06 - ErrMax= 3.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 4.96D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.152D-01-0.169D+00-0.326D+00 0.449D+00 0.103D+01 - Coeff: 0.152D-01-0.169D+00-0.326D+00 0.449D+00 0.103D+01 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=5.56D-07 MaxDP=9.92D-06 DE=-2.63D-09 OVMax= 4.62D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -150.904165918413 Delta-E= -0.000000001776 Rises=F Damp=F - DIIS: error= 8.56D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -150.904165918413 IErMin= 6 ErrMin= 8.56D-07 - ErrMax= 8.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 3.48D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.126D-02 0.278D-01 0.273D-01-0.115D+00-0.336D+00 0.139D+01 - Coeff: 0.126D-02 0.278D-01 0.273D-01-0.115D+00-0.336D+00 0.139D+01 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.85D-07 MaxDP=4.37D-06 DE=-1.78D-09 OVMax= 1.99D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -150.904165918580 Delta-E= -0.000000000166 Rises=F Damp=F - DIIS: error= 3.01D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -150.904165918580 IErMin= 7 ErrMin= 3.01D-07 - ErrMax= 3.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 1.45D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.304D-02 0.331D-01 0.625D-01-0.680D-01-0.218D+00 0.109D+00 - Coeff-Com: 0.108D+01 - Coeff: -0.304D-02 0.331D-01 0.625D-01-0.680D-01-0.218D+00 0.109D+00 - Coeff: 0.108D+01 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=4.78D-08 MaxDP=9.03D-07 DE=-1.66D-10 OVMax= 3.98D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -150.904165918588 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 2.14D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -150.904165918588 IErMin= 8 ErrMin= 2.14D-08 - ErrMax= 2.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 1.33D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.311D-03-0.453D-02-0.898D-02 0.115D-01 0.349D-01-0.401D-01 - Coeff-Com: -0.172D+00 0.118D+01 - Coeff: 0.311D-03-0.453D-02-0.898D-02 0.115D-01 0.349D-01-0.401D-01 - Coeff: -0.172D+00 0.118D+01 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=6.74D-09 MaxDP=8.25D-08 DE=-8.21D-12 OVMax= 3.54D-07 - - SCF Done: E(UM062X) = -150.904165919 A.U. after 12 cycles - NFock= 12 Conv=0.67D-08 -V/T= 2.0045 - = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 - = 0.000000000000E+00 - KE= 1.502313419321D+02 PE=-4.220725849872D+02 EE= 8.838316026414D+01 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7543, after 0.7500 - Leave Link 502 at Wed May 22 09:04:30 2019, MaxMem= 671088640 cpu: 28.4 elap: 1.5 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.74D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 3. - PRISM was handed 671032546 working-precision words and 351 shell-pairs - IPart= 0 NShTot= 351 NBatch= 41 AvBLen= 8.6 - PrSmSu: NxtVal= 4. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 85 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - IPart= 1 NShTot= 39 NBatch= 36 AvBLen= 1.1 - IPart= 3 NShTot= 26 NBatch= 23 AvBLen= 1.1 - IPart= 2 NShTot= 27 NBatch= 24 AvBLen= 1.1 - IPart= 9 NShTot= 21 NBatch= 18 AvBLen= 1.2 - IPart= 13 NShTot= 8 NBatch= 7 AvBLen= 1.1 - IPart= 10 NShTot= 15 NBatch= 14 AvBLen= 1.1 - IPart= 17 NShTot= 6 NBatch= 6 AvBLen= 1.0 - IPart= 16 NShTot= 6 NBatch= 6 AvBLen= 1.0 - IPart= 7 NShTot= 21 NBatch= 18 AvBLen= 1.2 - IPart= 8 NShTot= 21 NBatch= 18 AvBLen= 1.2 - IPart= 14 NShTot= 8 NBatch= 7 AvBLen= 1.1 - IPart= 0 NShTot= 46 NBatch= 41 AvBLen= 1.1 - IPart= 12 NShTot= 9 NBatch= 8 AvBLen= 1.1 - IPart= 15 NShTot= 7 NBatch= 6 AvBLen= 1.2 - IPart= 5 NShTot= 22 NBatch= 19 AvBLen= 1.2 - IPart= 11 NShTot= 15 NBatch= 14 AvBLen= 1.1 - IPart= 6 NShTot= 21 NBatch= 18 AvBLen= 1.2 - IPart= 18 NShTot= 5 NBatch= 5 AvBLen= 1.0 - IPart= 19 NShTot= 5 NBatch= 5 AvBLen= 1.0 - IPart= 4 NShTot= 23 NBatch= 20 AvBLen= 1.2 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 85 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - IPart= 1 NShTot= 111 NBatch= 37 AvBLen= 3.0 - IPart= 3 NShTot= 78 NBatch= 26 AvBLen= 3.0 - IPart= 2 NShTot= 84 NBatch= 28 AvBLen= 3.0 - IPart= 9 NShTot= 63 NBatch= 21 AvBLen= 3.0 - IPart= 15 NShTot= 21 NBatch= 7 AvBLen= 3.0 - IPart= 14 NShTot= 24 NBatch= 8 AvBLen= 3.0 - IPart= 12 NShTot= 27 NBatch= 9 AvBLen= 3.0 - IPart= 16 NShTot= 18 NBatch= 6 AvBLen= 3.0 - IPart= 8 NShTot= 63 NBatch= 21 AvBLen= 3.0 - IPart= 13 NShTot= 24 NBatch= 8 AvBLen= 3.0 - IPart= 0 NShTot= 138 NBatch= 46 AvBLen= 3.0 - IPart= 6 NShTot= 66 NBatch= 22 AvBLen= 3.0 - IPart= 7 NShTot= 63 NBatch= 21 AvBLen= 3.0 - IPart= 17 NShTot= 18 NBatch= 6 AvBLen= 3.0 - IPart= 11 NShTot= 45 NBatch= 15 AvBLen= 3.0 - IPart= 4 NShTot= 69 NBatch= 23 AvBLen= 3.0 - IPart= 19 NShTot= 15 NBatch= 5 AvBLen= 3.0 - IPart= 10 NShTot= 45 NBatch= 15 AvBLen= 3.0 - IPart= 18 NShTot= 15 NBatch= 5 AvBLen= 3.0 - IPart= 5 NShTot= 66 NBatch= 22 AvBLen= 3.0 - PrSmSu: NxtVal= 21. - Force l701 out - I= 0 X= -6.857421458375D-01 Y= -5.556672920877D-01 Z= 0.000000000000D+00 - I= 1 X= 2.926130811823D+00 Y= -9.306152826281D+00 Z= 0.000000000000D+00 - I= 2 X= 2.856464129007D-01 Y= 1.060614969017D+01 Z= 0.000000000000D+00 - I= 3 X= -3.211777224724D+00 Y= -1.299996863894D+00 Z= 0.000000000000D+00 - Leave Link 701 at Wed May 22 09:04:31 2019, MaxMem= 671088640 cpu: 4.4 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 22 09:04:31 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - FoFCou: KetSym=F NOpSet= 2 NOpAb=2 NOp= 2. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 671035193 working-precision words and 351 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 61776 NTPThr= 100 NPartT= 20 Incr= 30 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - PrismC: IPart= 5 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - PrismC: IPart= 4 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 2 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 6 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - PrismC was handed 33540549 working-precision words and 351 shell-pairs - PrismC: IPart= 3 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 8 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 17 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - PrismC was handed 33540549 working-precision words and 351 shell-pairs - PrismC: IPart= 15 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - PrismC: IPart= 11 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - PrismC: IPart= 16 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 19 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - PrismC: IPart= 10 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - PrismC: IPart= 13 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - IPart= 14 NShTot= 2906 NShNF= 2906 NShFF= 0 MinMC= 7 - NShCPU= 2906 NBCPU= 544 AvBCPU= 5.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 2889 NShNF= 2889 NShFF= 0 MinMC= 7 - NShCPU= 2889 NBCPU= 537 AvBCPU= 5.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 3103 NShNF= 3103 NShFF= 0 MinMC= 7 - NShCPU= 3103 NBCPU= 642 AvBCPU= 4.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 3164 NShNF= 3164 NShFF= 0 MinMC= 7 - NShCPU= 3164 NBCPU= 676 AvBCPU= 4.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 3231 NShNF= 3231 NShFF= 0 MinMC= 7 - NShCPU= 3231 NBCPU= 702 AvBCPU= 4.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 3023 NShNF= 3023 NShFF= 0 MinMC= 7 - NShCPU= 3023 NBCPU= 602 AvBCPU= 5.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 2841 NShNF= 2841 NShFF= 0 MinMC= 7 - NShCPU= 2841 NBCPU= 523 AvBCPU= 5.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 2940 NShNF= 2940 NShFF= 0 MinMC= 7 - NShCPU= 2940 NBCPU= 546 AvBCPU= 5.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 3387 NShNF= 3387 NShFF= 0 MinMC= 7 - NShCPU= 3387 NBCPU= 775 AvBCPU= 4.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 3147 NShNF= 3147 NShFF= 0 MinMC= 7 - NShCPU= 3147 NBCPU= 675 AvBCPU= 4.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 16 NShTot= 2852 NShNF= 2852 NShFF= 0 MinMC= 7 - NShCPU= 2852 NBCPU= 524 AvBCPU= 5.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 2807 NShNF= 2807 NShFF= 0 MinMC= 7 - NShCPU= 2807 NBCPU= 517 AvBCPU= 5.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 2920 NShNF= 2920 NShFF= 0 MinMC= 7 - NShCPU= 2920 NBCPU= 543 AvBCPU= 5.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 3038 NShNF= 3038 NShFF= 0 MinMC= 7 - NShCPU= 3038 NBCPU= 604 AvBCPU= 5.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 3369 NShNF= 3369 NShFF= 0 MinMC= 7 - NShCPU= 3369 NBCPU= 769 AvBCPU= 4.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 3079 NShNF= 3079 NShFF= 0 MinMC= 7 - NShCPU= 3079 NBCPU= 632 AvBCPU= 4.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 2822 NShNF= 2822 NShFF= 0 MinMC= 7 - NShCPU= 2822 NBCPU= 518 AvBCPU= 5.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 3549 NShNF= 3549 NShFF= 0 MinMC= 7 - NShCPU= 3549 NBCPU= 873 AvBCPU= 4.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 3462 NShNF= 3462 NShFF= 0 MinMC= 7 - NShCPU= 3462 NBCPU= 829 AvBCPU= 4.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 3202 NShNF= 3202 NShFF= 0 MinMC= 7 - NShCPU= 3202 NBCPU= 696 AvBCPU= 4.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 601 LenVP= 33540550 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.99 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 3655 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 12 2075 of 2189 points in 5 batches and 20 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 0 1650 of 1694 points in 2 batches and 11 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 16 1512 of 1558 points in 3 batches and 12 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 7 1197 of 1236 points in 2 batches and 4 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 11 2592 of 2746 points in 6 batches and 36 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 4 1191 of 1262 points in 3 batches and 15 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 18 1188 of 1262 points in 3 batches and 12 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 14 1828 of 1880 points in 4 batches and 12 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 13 1403 of 1449 points in 2 batches and 12 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 15 1823 of 1854 points in 3 batches and 7 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 3 1505 of 1545 points in 3 batches and 7 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 5 1482 of 1558 points in 3 batches and 13 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 17 1959 of 1983 points in 2 batches and 5 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 19 1190 of 1262 points in 3 batches and 13 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 8 2105 of 2176 points in 4 batches and 12 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 1 1127 of 1127 points in 1 batches and 3 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 6 2201 of 2228 points in 3 batches and 10 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 9 1641 of 1687 points in 2 batches and 13 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 2 2806 of 2879 points in 4 batches and 15 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 10 1918 of 2016 points in 3 batches and 5 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - Force at end of L703 - I= 0 X= -6.857421458375D-01 Y= -5.556672920877D-01 Z= 0.000000000000D+00 - I= 1 X= -1.157298564934D-03 Y= -3.301900089667D-04 Z= 0.000000000000D+00 - I= 2 X= -6.991272377982D-05 Y= -1.141592594287D-04 Z= 0.000000000000D+00 - I= 3 X= 1.227211288710D-03 Y= 4.443492684212D-04 Z= 0.000000000000D+00 - Leave Link 703 at Wed May 22 09:04:31 2019, MaxMem= 671088640 cpu: 13.5 elap: 0.7 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 61 IFX = 70 IFXYZ = 79 - IFFX = 88 IFFFX = 88 IFLen = 9 - IFFLen= 0 IFFFLn= 0 IEDerv= 88 - LEDerv= 485 IFroze= 709 ICStrt= 11851 - Dipole =-6.85742146D-01-5.55667292D-01 2.55616841D-33 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.001157299 -0.000330190 0.000000000 - 2 8 -0.000069913 -0.000114159 -0.000000000 - 3 1 0.001227211 0.000444349 -0.000000000 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001227211 RMS 0.000593462 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 484 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000834107 0.000867543 -0.000000000 - 2 8 0.000133612 0.000008251 -0.000000000 - 3 1 -0.000967719 -0.000875794 0.000000000 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000967719 RMS 0.000593462 - Final forces over variables, Energy=-1.50904166D+02: - 4.74567495D-03-1.72512176D-02 8.79168217D-03 - Leave Link 716 at Wed May 22 09:04:32 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001302193 RMS 0.000761541 - Search for a local minimum. - Step number 2 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .76154D-03 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -4.84D-04 DEPred=-5.00D-04 R= 9.69D-01 - TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 5.0454D-01 1.5428D-01 - Trust test= 9.69D-01 RLast= 5.14D-02 DXMaxT set to 3.00D-01 - The second derivative matrix: - R1 R2 A1 - R1 0.51830 - R2 0.02360 0.45772 - A1 0.08644 -0.01090 0.24249 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.21643 0.45457 0.54750 - RFO step: Lambda=-1.90699782D-06 EMin= 2.16432574D-01 - Quartic linear search produced a step of -0.04206. - Iteration 1 RMS(Cart)= 0.00155697 RMS(Int)= 0.00000093 - Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.11D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - ClnCor: largest displacement from symmetrization is 2.29D-16 for atom 2. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47340 0.00011 -0.00023 0.00017 -0.00006 2.47334 - R2 1.83406 0.00130 0.00169 0.00112 0.00280 1.83686 - A1 1.84340 0.00018 -0.00134 0.00232 0.00098 1.84438 - Item Value Threshold Converged? - Maximum Force 0.001302 0.000450 NO - RMS Force 0.000762 0.000300 NO - Maximum Displacement 0.002115 0.001800 NO - RMS Displacement 0.001557 0.001200 NO - Predicted change in Energy=-1.939859D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 22 09:04:32 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.157498 0.443323 0.000000 - 2 8 0 0.998696 -0.170080 -0.000000 - 3 1 0 -0.828106 -0.260323 0.000000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 - 1 O 0.000000 - 2 O 1.308835 0.000000 - 3 H 0.972025 1.829030 0.000000 - Stoichiometry HO2(2) - Framework group CS[SG(HO2)] - Deg. of freedom 3 - Full point group CS NOp 2 - RotChk: IX=0 Diff= 6.73D-05 - Largest Abelian subgroup CS NOp 2 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.055051 -0.600474 0.000000 - 2 8 0 0.055051 0.708361 -0.000000 - 3 1 0 -0.880822 -0.863100 0.000000 - --------------------------------------------------------------------- - Rotational constants (GHZ): 628.1954681 34.6792243 32.8649318 - Leave Link 202 at Wed May 22 09:04:32 2019, MaxMem= 671088640 cpu: 0.3 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 60 were deleted. - There are 59 symmetry adapted cartesian basis functions of A' symmetry. - There are 26 symmetry adapted cartesian basis functions of A" symmetry. - There are 50 symmetry adapted basis functions of A' symmetry. - There are 24 symmetry adapted basis functions of A" symmetry. - 74 basis functions, 121 primitive gaussians, 85 cartesian basis functions - 9 alpha electrons 8 beta electrons - nuclear repulsion energy 32.5457703495 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Wed May 22 09:04:32 2019, MaxMem= 671088640 cpu: 1.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 50 24 - NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 85 85 85 85 85 MxSgAt= 3 MxSgA2= 3. - Leave Link 302 at Wed May 22 09:04:32 2019, MaxMem= 671088640 cpu: 4.5 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 22 09:04:32 2019, MaxMem= 671088640 cpu: 0.7 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-32215.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 1.000000 0.000000 -0.000000 -0.000008 Ang= -0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess orbital symmetries: - Alpha Orbitals: - Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") - Virtual (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") - (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') - (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") - (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') - (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") - (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') - (A") (A') (A') (A') (A') - Beta Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A") (A') - Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") - (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") - (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') - (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") - (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") - (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') - (A') (A") (A') (A') (A') (A') - The electronic state of the initial guess is 2-A". - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 - Leave Link 401 at Wed May 22 09:04:32 2019, MaxMem= 671088640 cpu: 2.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=22117798. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 667141526 LenY= 667133860 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -150.904166979315 - DIIS: error= 1.36D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -150.904166979315 IErMin= 1 ErrMin= 1.36D-04 - ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-06 BMatP= 3.53D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.04D-05 MaxDP=1.41D-04 OVMax= 3.60D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -150.904167591406 Delta-E= -0.000000612092 Rises=F Damp=F - DIIS: error= 4.24D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -150.904167591406 IErMin= 2 ErrMin= 4.24D-05 - ErrMax= 4.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-07 BMatP= 3.53D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.198D+00 0.802D+00 - Coeff: 0.198D+00 0.802D+00 - Gap= 0.436 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=4.12D-06 MaxDP=7.67D-05 DE=-6.12D-07 OVMax= 2.44D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -150.904167607823 Delta-E= -0.000000016416 Rises=F Damp=F - DIIS: error= 4.12D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -150.904167607823 IErMin= 3 ErrMin= 4.12D-05 - ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-07 BMatP= 6.63D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.121D-01 0.488D+00 0.524D+00 - Coeff: -0.121D-01 0.488D+00 0.524D+00 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=2.28D-06 MaxDP=3.79D-05 DE=-1.64D-08 OVMax= 1.50D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -150.904167704591 Delta-E= -0.000000096768 Rises=F Damp=F - DIIS: error= 5.38D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -150.904167704591 IErMin= 4 ErrMin= 5.38D-06 - ErrMax= 5.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 5.98D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.160D-01 0.566D-01 0.152D+00 0.808D+00 - Coeff: -0.160D-01 0.566D-01 0.152D+00 0.808D+00 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=6.17D-07 MaxDP=1.07D-05 DE=-9.68D-08 OVMax= 2.90D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -150.904167707014 Delta-E= -0.000000002423 Rises=F Damp=F - DIIS: error= 1.83D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -150.904167707014 IErMin= 5 ErrMin= 1.83D-06 - ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-10 BMatP= 1.09D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.257D-02-0.292D-01-0.282D-03 0.138D+00 0.894D+00 - Coeff: -0.257D-02-0.292D-01-0.282D-03 0.138D+00 0.894D+00 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=2.60D-07 MaxDP=5.06D-06 DE=-2.42D-09 OVMax= 1.27D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -150.904167707272 Delta-E= -0.000000000258 Rises=F Damp=F - DIIS: error= 7.16D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -150.904167707272 IErMin= 6 ErrMin= 7.16D-07 - ErrMax= 7.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 6.67D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.151D-02-0.174D-01-0.170D-01-0.777D-01 0.250D+00 0.861D+00 - Coeff: 0.151D-02-0.174D-01-0.170D-01-0.777D-01 0.250D+00 0.861D+00 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.09D-07 MaxDP=2.06D-06 DE=-2.58D-10 OVMax= 5.67D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -150.904167707321 Delta-E= -0.000000000048 Rises=F Damp=F - DIIS: error= 2.20D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -150.904167707321 IErMin= 7 ErrMin= 2.20D-07 - ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-12 BMatP= 1.24D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.139D-04 0.440D-02 0.457D-02-0.221D-02-0.113D+00-0.123D+00 - Coeff-Com: 0.123D+01 - Coeff: -0.139D-04 0.440D-02 0.457D-02-0.221D-02-0.113D+00-0.123D+00 - Coeff: 0.123D+01 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=3.83D-08 MaxDP=6.10D-07 DE=-4.85D-11 OVMax= 2.88D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -150.904167707329 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 9.58D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -150.904167707329 IErMin= 8 ErrMin= 9.58D-08 - ErrMax= 9.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-12 BMatP= 9.72D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.177D-03 0.285D-03 0.154D-02 0.957D-02 0.153D-01-0.821D-01 - Coeff-Com: -0.481D+00 0.154D+01 - Coeff: -0.177D-03 0.285D-03 0.154D-02 0.957D-02 0.153D-01-0.821D-01 - Coeff: -0.481D+00 0.154D+01 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=1.94D-08 MaxDP=4.27D-07 DE=-7.96D-12 OVMax= 1.91D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -150.904167707331 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 2.74D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -150.904167707331 IErMin= 9 ErrMin= 2.74D-08 - ErrMax= 2.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-13 BMatP= 1.93D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.355D-04-0.877D-03-0.724D-03-0.194D-02 0.194D-01 0.318D-01 - Coeff-Com: -0.125D+00-0.178D+00 0.126D+01 - Coeff: 0.355D-04-0.877D-03-0.724D-03-0.194D-02 0.194D-01 0.318D-01 - Coeff: -0.125D+00-0.178D+00 0.126D+01 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=6.23D-09 MaxDP=1.23D-07 DE=-1.96D-12 OVMax= 5.65D-07 - - SCF Done: E(UM062X) = -150.904167707 A.U. after 9 cycles - NFock= 9 Conv=0.62D-08 -V/T= 2.0045 - = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 - = 0.000000000000E+00 - KE= 1.502285186709D+02 PE=-4.220555818782D+02 EE= 8.837712515044D+01 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7543, after 0.7500 - Leave Link 502 at Wed May 22 09:04:34 2019, MaxMem= 671088640 cpu: 26.6 elap: 1.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - SCFChk: SCF convergence 6.23D-09 required 1.00D-08 - ... and contract with generalized density number 0. - Compute integral first derivatives. - DipInt: DoE/N= T T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 1 1 - Entering OneElI... - Multipole integrals L=1 to 1 MinM= 0 MaxM= 0. - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1. - PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 3. - PRISM was handed 671032546 working-precision words and 351 shell-pairs - IPart= 0 NShTot= 351 NBatch= 41 AvBLen= 8.6 - PrSmSu: NxtVal= 4. - Entering OneElI... - Calculate overlap and kinetic energy integrals - NBasis = 85 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - PRISM was handed 33539731 working-precision words and 351 shell-pairs - IPart= 13 NShTot= 8 NBatch= 7 AvBLen= 1.1 - IPart= 10 NShTot= 15 NBatch= 14 AvBLen= 1.1 - IPart= 5 NShTot= 22 NBatch= 19 AvBLen= 1.2 - IPart= 7 NShTot= 21 NBatch= 18 AvBLen= 1.2 - IPart= 12 NShTot= 9 NBatch= 8 AvBLen= 1.1 - IPart= 6 NShTot= 21 NBatch= 18 AvBLen= 1.2 - IPart= 11 NShTot= 15 NBatch= 14 AvBLen= 1.1 - IPart= 3 NShTot= 26 NBatch= 23 AvBLen= 1.1 - IPart= 1 NShTot= 39 NBatch= 36 AvBLen= 1.1 - IPart= 4 NShTot= 23 NBatch= 20 AvBLen= 1.2 - IPart= 17 NShTot= 6 NBatch= 6 AvBLen= 1.0 - IPart= 18 NShTot= 5 NBatch= 5 AvBLen= 1.0 - IPart= 14 NShTot= 8 NBatch= 7 AvBLen= 1.1 - IPart= 19 NShTot= 5 NBatch= 5 AvBLen= 1.0 - IPart= 15 NShTot= 7 NBatch= 6 AvBLen= 1.2 - IPart= 9 NShTot= 21 NBatch= 18 AvBLen= 1.2 - IPart= 16 NShTot= 6 NBatch= 6 AvBLen= 1.0 - IPart= 2 NShTot= 27 NBatch= 24 AvBLen= 1.1 - IPart= 0 NShTot= 46 NBatch= 41 AvBLen= 1.1 - IPart= 8 NShTot= 21 NBatch= 18 AvBLen= 1.2 - PrSmSu: NxtVal= 21. - Entering OneElI... - Calculate potential energy integrals - NBasis = 85 MinDer = 1 MaxDer = 1 - Requested accuracy = 0.1000D-12 - PrmmSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - PrsmSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - PRISM was handed 33540739 working-precision words and 351 shell-pairs - IPart= 12 NShTot= 27 NBatch= 9 AvBLen= 3.0 - IPart= 10 NShTot= 45 NBatch= 15 AvBLen= 3.0 - IPart= 11 NShTot= 45 NBatch= 15 AvBLen= 3.0 - IPart= 5 NShTot= 66 NBatch= 22 AvBLen= 3.0 - IPart= 13 NShTot= 24 NBatch= 8 AvBLen= 3.0 - IPart= 9 NShTot= 63 NBatch= 21 AvBLen= 3.0 - IPart= 1 NShTot= 111 NBatch= 37 AvBLen= 3.0 - IPart= 8 NShTot= 63 NBatch= 21 AvBLen= 3.0 - IPart= 4 NShTot= 69 NBatch= 23 AvBLen= 3.0 - IPart= 0 NShTot= 138 NBatch= 46 AvBLen= 3.0 - IPart= 18 NShTot= 15 NBatch= 5 AvBLen= 3.0 - IPart= 15 NShTot= 21 NBatch= 7 AvBLen= 3.0 - IPart= 14 NShTot= 24 NBatch= 8 AvBLen= 3.0 - IPart= 7 NShTot= 63 NBatch= 21 AvBLen= 3.0 - IPart= 17 NShTot= 18 NBatch= 6 AvBLen= 3.0 - IPart= 2 NShTot= 84 NBatch= 28 AvBLen= 3.0 - IPart= 19 NShTot= 15 NBatch= 5 AvBLen= 3.0 - IPart= 6 NShTot= 66 NBatch= 22 AvBLen= 3.0 - IPart= 16 NShTot= 18 NBatch= 6 AvBLen= 3.0 - IPart= 3 NShTot= 78 NBatch= 26 AvBLen= 3.0 - PrSmSu: NxtVal= 21. - Force l701 out - I= 0 X= -6.862131152161D-01 Y= -5.564043474850D-01 Z= 0.000000000000D+00 - I= 1 X= 2.923557708159D+00 Y= -9.305304052879D+00 Z= 0.000000000000D+00 - I= 2 X= 2.854267879281D-01 Y= 1.060661941706D+01 Z= 0.000000000000D+00 - I= 3 X= -3.208984496087D+00 Y= -1.301315364182D+00 Z= 0.000000000000D+00 - Leave Link 701 at Wed May 22 09:04:34 2019, MaxMem= 671088640 cpu: 4.7 elap: 0.2 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 22 09:04:34 2019, MaxMem= 671088640 cpu: 1.3 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - ICntrl= 2127. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - FoFCou: KetSym=F NOpSet= 2 NOpAb=2 NOp= 2. - FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. - PrismS was handed 671035193 working-precision words and 351 shell-pairs - FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F - NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 - IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 - IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 - IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 - IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 - INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 - NCel replicated for PrismC: 1 - CoulSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CoulSu: IncDef= 1024 NBBP= 61776 NTPThr= 100 NPartT= 20 Incr= 30 LDynOK=F GPUOK=T. - CoulSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 - DoSpLW=F IThBeg= 0 IThEnd= 19. - Enter PrismC: IPart= 0 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 0 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 7 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 2 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 7 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - PrismC: IPart= 2 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 5 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 17 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 5 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - PrismC: IPart= 17 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 16 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 16 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 18 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 13 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 18 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - PrismC: IPart= 13 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 15 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 10 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 19 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 15 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - PrismC: IPart= 10 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - PrismC: IPart= 19 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 14 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 14 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 9 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 9 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 11 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 12 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 3 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 11 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 12 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - PrismC was handed 33540549 working-precision words and 351 shell-pairs - PrismC: IPart= 3 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 1 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 4 JobTyp=21 DoJE=F Cont=F. - Enter PrismC: IPart= 8 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 1 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC: IPart= 8 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - PrismC was handed 33540549 working-precision words and 351 shell-pairs - PrismC: IPart= 4 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - Enter PrismC: IPart= 6 JobTyp=21 DoJE=F Cont=F. - PrismC: IPart= 6 DynPar=F LinDyn=F Incr= 30 UseFst=F UseS4=T ISplat=2. - PrismC was handed 33540549 working-precision words and 351 shell-pairs - IPart= 16 NShTot= 2852 NShNF= 2852 NShFF= 0 MinMC= 7 - NShCPU= 2852 NBCPU= 524 AvBCPU= 5.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 19 NShTot= 2807 NShNF= 2807 NShFF= 0 MinMC= 7 - NShCPU= 2807 NBCPU= 517 AvBCPU= 5.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 15 NShTot= 2889 NShNF= 2889 NShFF= 0 MinMC= 7 - NShCPU= 2889 NBCPU= 537 AvBCPU= 5.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 18 NShTot= 2822 NShNF= 2822 NShFF= 0 MinMC= 7 - NShCPU= 2822 NBCPU= 518 AvBCPU= 5.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 17 NShTot= 2841 NShNF= 2841 NShFF= 0 MinMC= 7 - NShCPU= 2841 NBCPU= 523 AvBCPU= 5.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 11 NShTot= 3023 NShNF= 3023 NShFF= 0 MinMC= 7 - NShCPU= 3023 NBCPU= 602 AvBCPU= 5.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 10 NShTot= 3038 NShNF= 3038 NShFF= 0 MinMC= 7 - NShCPU= 3038 NBCPU= 604 AvBCPU= 5.0 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 0 NShTot= 3549 NShNF= 3549 NShFF= 0 MinMC= 7 - NShCPU= 3549 NBCPU= 873 AvBCPU= 4.1 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 6 NShTot= 3164 NShNF= 3164 NShFF= 0 MinMC= 7 - NShCPU= 3164 NBCPU= 676 AvBCPU= 4.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 7 NShTot= 3147 NShNF= 3147 NShFF= 0 MinMC= 7 - NShCPU= 3147 NBCPU= 675 AvBCPU= 4.7 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 4 NShTot= 3231 NShNF= 3231 NShFF= 0 MinMC= 7 - NShCPU= 3231 NBCPU= 702 AvBCPU= 4.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 13 NShTot= 2920 NShNF= 2920 NShFF= 0 MinMC= 7 - NShCPU= 2920 NBCPU= 543 AvBCPU= 5.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 1 NShTot= 3462 NShNF= 3462 NShFF= 0 MinMC= 7 - NShCPU= 3462 NBCPU= 829 AvBCPU= 4.2 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 5 NShTot= 3202 NShNF= 3202 NShFF= 0 MinMC= 7 - NShCPU= 3202 NBCPU= 696 AvBCPU= 4.6 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 12 NShTot= 2940 NShNF= 2940 NShFF= 0 MinMC= 7 - NShCPU= 2940 NBCPU= 546 AvBCPU= 5.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 3 NShTot= 3369 NShNF= 3369 NShFF= 0 MinMC= 7 - NShCPU= 3369 NBCPU= 769 AvBCPU= 4.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 8 NShTot= 3103 NShNF= 3103 NShFF= 0 MinMC= 7 - NShCPU= 3103 NBCPU= 642 AvBCPU= 4.8 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 14 NShTot= 2906 NShNF= 2906 NShFF= 0 MinMC= 7 - NShCPU= 2906 NBCPU= 544 AvBCPU= 5.3 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 9 NShTot= 3079 NShNF= 3079 NShFF= 0 MinMC= 7 - NShCPU= 3079 NBCPU= 632 AvBCPU= 4.9 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - IPart= 2 NShTot= 3387 NShNF= 3387 NShFF= 0 MinMC= 7 - NShCPU= 3387 NBCPU= 775 AvBCPU= 4.4 - NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 - CoulSu: NxtVal= 601 LenVP= 33540550 MinMC= 7. - ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. - Remaining memory in FofDFT 639.99 Mw - CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. - CalDSu-InSpLW: IPartL= 0 NPrtUS= 20 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 19 NThAct= 20. - CalDSu: NPrtUS= 20 ThrOK=T IAlg=1 NPAlg=2 DoDPD=T LenP= 3655 LenD1P= 0 GPUOK=T - ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 19. - IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. - IPart= 19 2209 of 2331 points in 4 batches and 18 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 17 905 of 927 points in 2 batches and 5 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 10 1816 of 1867 points in 4 batches and 19 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 8 1796 of 1880 points in 4 batches and 14 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 0 1663 of 1694 points in 2 batches and 8 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 2 1814 of 1880 points in 4 batches and 20 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 9 1187 of 1262 points in 3 batches and 16 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 4 1498 of 1558 points in 3 batches and 10 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 16 2319 of 2424 points in 5 batches and 22 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 18 1727 of 1745 points in 2 batches and 5 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 11 1816 of 1854 points in 3 batches and 6 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 5 1492 of 1558 points in 3 batches and 8 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 14 1917 of 2016 points in 3 batches and 5 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 3 1403 of 1449 points in 2 batches and 15 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 13 1198 of 1236 points in 2 batches and 4 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 15 2209 of 2228 points in 3 batches and 8 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 7 1465 of 1558 points in 3 batches and 14 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 1 1511 of 1558 points in 3 batches and 10 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 6 1641 of 1687 points in 2 batches and 14 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - IPart= 12 2807 of 2879 points in 4 batches and 23 microbatches, Max-NSigAt= 3 Max-NSgAt2= 3 - Force at end of L703 - I= 0 X= -6.862131152161D-01 Y= -5.564043474850D-01 Z= 0.000000000000D+00 - I= 1 X= 5.024355717698D-05 Y= 4.308991836233D-05 Z= 0.000000000000D+00 - I= 2 X= 1.396066697007D-05 Y= -7.537123849488D-06 Z= 0.000000000000D+00 - I= 3 X= -6.420422414966D-05 Y= -3.555279453726D-05 Z= 0.000000000000D+00 - Leave Link 703 at Wed May 22 09:04:35 2019, MaxMem= 671088640 cpu: 12.5 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l716.exe) - FrcOut: - IF = 61 IFX = 70 IFXYZ = 79 - IFFX = 88 IFFFX = 88 IFLen = 9 - IFFLen= 0 IFFFLn= 0 IEDerv= 88 - LEDerv= 485 IFroze= 709 ICStrt= 11851 - Dipole =-6.86213115D-01-5.56404347D-01 2.59623964D-32 - Forces in standard orientation: - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000050244 0.000043090 -0.000000000 - 2 8 0.000013961 -0.000007537 -0.000000000 - 3 1 -0.000064204 -0.000035553 0.000000000 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000064204 RMS 0.000033365 - ***** Axes restored to original set ***** - Rotating derivatives, DoTrsp=F IDiff=-1 LEDeriv= 484 LFDPrp= 0 LDFDPr= 0. - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000061612 -0.000024189 0.000000000 - 2 8 0.000000115 -0.000015865 -0.000000000 - 3 1 0.000061497 0.000040054 -0.000000000 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000061612 RMS 0.000033365 - Final forces over variables, Energy=-1.50904168D+02: - 1.13668608D-04 1.30219251D-03 1.76660403D-04 - Leave Link 716 at Wed May 22 09:04:35 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000071032 RMS 0.000045250 - Search for a local minimum. - Step number 3 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - RMS Force = .45250D-04 SwitMx=.10000D-02 MixMth= 2 - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.79D-06 DEPred=-1.94D-06 R= 9.22D-01 - TightC=F SS= 1.41D+00 RLast= 2.97D-03 DXNew= 5.0454D-01 8.9094D-03 - Trust test= 9.22D-01 RLast= 2.97D-03 DXMaxT set to 3.00D-01 - The second derivative matrix: - R1 R2 A1 - R1 0.51727 - R2 0.01976 0.49338 - A1 0.08556 -0.00841 0.24271 - ITU= 1 1 0 - Eigenvalues --- 0.21757 0.48880 0.54700 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-1.58543183D-08. - NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -1.79D-06 SmlDif= 1.00D-05 - NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 - RMS Error= 0.1263024895D-03 NUsed= 2 OKEnD=F EnDIS=F - InvSVX: RCond= 9.92D-06 Info= 0 Equed=N FErr= 9.52D-16 BErr= 4.01D-17 - DidBck=F Rises=F RFO-DIIS coefs: 0.93537 0.06463 - Iteration 1 RMS(Cart)= 0.00012943 RMS(Int)= 0.00000001 - Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.73D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - ClnCor: largest displacement from symmetrization is 9.31D-16 for atom 3. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47334 0.00001 0.00000 0.00004 0.00005 2.47339 - R2 1.83686 -0.00007 -0.00018 0.00003 -0.00015 1.83671 - A1 1.84438 -0.00003 -0.00006 -0.00009 -0.00015 1.84423 - Item Value Threshold Converged? - Maximum Force 0.000071 0.000450 YES - RMS Force 0.000045 0.000300 YES - Maximum Displacement 0.000173 0.001800 YES - RMS Displacement 0.000129 0.001200 YES - Predicted change in Energy=-7.927159D-09 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3088 -DE/DX = 0.0 ! - ! R2 R(1,3) 0.972 -DE/DX = -0.0001 ! - ! A1 A(2,1,3) 105.6752 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Lowest energy point so far. Saving SCF results. - Largest change from initial coordinates is atom 3 0.036 Angstoms. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 22 09:04:35 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.157498 0.443323 0.000000 - 2 8 0 0.998696 -0.170080 -0.000000 - 3 1 0 -0.828106 -0.260323 0.000000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 - 1 O 0.000000 - 2 O 1.308835 0.000000 - 3 H 0.972025 1.829030 0.000000 - Stoichiometry HO2(2) - Framework group CS[SG(HO2)] - Deg. of freedom 3 - Full point group CS NOp 2 - RotChk: IX=0 Diff= 1.57D-16 - Largest Abelian subgroup CS NOp 2 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.055051 -0.600474 0.000000 - 2 8 0 0.055051 0.708361 -0.000000 - 3 1 0 -0.880822 -0.863100 0.000000 - --------------------------------------------------------------------- - Rotational constants (GHZ): 628.1954681 34.6792243 32.8649318 - Leave Link 202 at Wed May 22 09:04:35 2019, MaxMem= 671088640 cpu: 1.0 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") - Virtual (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") - (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') - (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") - (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') - (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") - (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') - (A") (A') (A') (A') (A') - Beta Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A") (A') - Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") - (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") - (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') - (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") - (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") - (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') - (A') (A") (A') (A') (A') (A') - The electronic state is 2-A". - Alpha occ. eigenvalues -- -19.75168 -19.71167 -1.34648 -0.99213 -0.65896 - Alpha occ. eigenvalues -- -0.59964 -0.57432 -0.38833 -0.38706 - Alpha virt. eigenvalues -- 0.04946 0.18682 0.40534 0.53587 0.57052 - Alpha virt. eigenvalues -- 0.57061 0.61981 0.67789 0.68141 0.73578 - Alpha virt. eigenvalues -- 0.80754 0.94407 1.14562 1.30941 1.35926 - Alpha virt. eigenvalues -- 1.46744 1.53929 1.56640 1.82766 1.90436 - Alpha virt. eigenvalues -- 2.00105 2.15307 2.21186 2.24447 2.54098 - Alpha virt. eigenvalues -- 3.17768 3.22092 3.35550 3.51939 3.57755 - Alpha virt. eigenvalues -- 3.64244 3.70085 3.72554 3.75229 4.03657 - Alpha virt. eigenvalues -- 4.05592 4.34984 4.52829 4.71064 4.76110 - Alpha virt. eigenvalues -- 4.88016 4.90543 5.01696 5.12751 5.16393 - Alpha virt. eigenvalues -- 5.30482 5.63558 5.98516 6.13415 6.15389 - Alpha virt. eigenvalues -- 6.19200 6.29943 6.31694 6.33526 6.34720 - Alpha virt. eigenvalues -- 6.40548 6.46797 6.54869 6.75496 6.90686 - Alpha virt. eigenvalues -- 7.01183 7.19521 7.50860 8.90636 11.52920 - Beta occ. eigenvalues -- -19.74429 -19.69656 -1.31342 -0.94331 -0.63978 - Beta occ. eigenvalues -- -0.55097 -0.49834 -0.35953 - Beta virt. eigenvalues -- -0.06189 0.05222 0.20639 0.40709 0.53737 - Beta virt. eigenvalues -- 0.57528 0.59137 0.62419 0.68355 0.70563 - Beta virt. eigenvalues -- 0.73943 0.80908 0.95506 1.15228 1.33717 - Beta virt. eigenvalues -- 1.37439 1.48793 1.54523 1.59487 1.83914 - Beta virt. eigenvalues -- 1.90916 2.01143 2.17064 2.21546 2.25091 - Beta virt. eigenvalues -- 2.54384 3.18498 3.22316 3.37725 3.52656 - Beta virt. eigenvalues -- 3.61326 3.65014 3.70254 3.75793 3.79245 - Beta virt. eigenvalues -- 4.04453 4.07507 4.35231 4.53179 4.72907 - Beta virt. eigenvalues -- 4.77189 4.89629 4.91282 5.02861 5.16467 - Beta virt. eigenvalues -- 5.18214 5.31390 5.64944 5.99679 6.17676 - Beta virt. eigenvalues -- 6.23575 6.25872 6.31925 6.35333 6.36294 - Beta virt. eigenvalues -- 6.39786 6.41837 6.48125 6.57015 6.76213 - Beta virt. eigenvalues -- 6.90918 7.04247 7.19486 7.52434 8.92506 - Beta virt. eigenvalues -- 11.53566 - Condensed to atoms (all electrons): - 1 2 3 - 1 O 7.720454 0.082518 0.306932 - 2 O 0.082518 8.106680 -0.036244 - 3 H 0.306932 -0.036244 0.466454 - Atomic-Atomic Spin Densities. - 1 2 3 - 1 O 0.388516 -0.138365 0.004756 - 2 O -0.138365 0.895488 -0.001101 - 3 H 0.004756 -0.001101 -0.014584 - Mulliken charges and spin densities: - 1 2 - 1 O -0.109904 0.254907 - 2 O -0.152954 0.756022 - 3 H 0.262858 -0.010929 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 O 0.152954 0.243978 - 2 O -0.152954 0.756022 - Electronic spatial extent (au): = 53.6668 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -1.7442 Y= -1.4142 Z= 0.0000 Tot= 2.2455 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -9.7763 YY= -10.8634 ZZ= -10.8703 - XY= 1.6587 XZ= 0.0000 YZ= -0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.7270 YY= -0.3600 ZZ= -0.3670 - XY= 1.6587 XZ= 0.0000 YZ= -0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -2.1894 YYY= -1.6611 ZZZ= -0.0000 XYY= -1.7160 - XXY= -1.9902 XXZ= -0.0000 XZZ= -0.1850 YZZ= 0.0863 - YYZ= 0.0000 XYZ= -0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -8.7483 YYYY= -35.3771 ZZZZ= -7.7262 XXXY= 0.3051 - XXXZ= 0.0000 YYYX= 0.4424 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -7.2502 XXZZ= -3.0223 YYZZ= -7.5712 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3151 - N-N= 3.254577034953D+01 E-N=-4.220555818315D+02 KE= 1.502285186709D+02 - Symmetry A' KE= 1.429124283582D+02 - Symmetry A" KE= 7.316090312712D+00 - Symmetry A' SP=-2.152131995021D-14 - Symmetry A" SP= 1.000000000000D+00 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 O(17) 0.04296 -26.04057 -9.29192 -8.68620 - 2 O(17) 0.16660 -100.98958 -36.03559 -33.68650 - 3 H(1) -0.00644 -28.80726 -10.27915 -9.60907 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom -0.702261 -0.793847 1.496107 - 2 Atom -1.601411 -1.627648 3.229059 - 3 Atom 0.048468 -0.022361 -0.026106 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.029475 -0.000000 -0.000000 - 2 Atom -0.007784 -0.000000 -0.000000 - 3 Atom 0.041294 -0.000000 -0.000000 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.8025 58.069 20.721 19.370 -0.2821 0.9594 -0.0000 - 1 O(17) Bbb -0.6936 50.188 17.908 16.741 0.9594 0.2821 -0.0000 - Bcc 1.4961 -108.257 -38.629 -36.111 0.0000 0.0000 1.0000 - - Baa -1.6298 117.930 42.080 39.337 0.2646 0.9644 -0.0000 - 2 O(17) Bbb -1.5993 115.722 41.293 38.601 0.9644 -0.2646 0.0000 - Bcc 3.2291 -233.652 -83.373 -77.938 0.0000 0.0000 1.0000 - - Baa -0.0413 -22.061 -7.872 -7.359 -0.4177 0.9086 -0.0000 - 3 H(1) Bbb -0.0261 -13.929 -4.970 -4.646 0.0000 0.0000 1.0000 - Bcc 0.0675 35.990 12.842 12.005 0.9086 0.4177 -0.0000 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed May 22 09:04:35 2019, MaxMem= 671088640 cpu: 9.4 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l9999.exe) - - Test job not archived. - 1\1\GINC-C0172\FOpt\UM062X\CC-pVTZ\H1O2(2)\HARMS.N\22-May-2019\0\\#p m - 062x/cc-pVTZ opt=(calcfc,maxcycles=900) freq IOP(7/33=1,2/16=3) scf=(m - axcycle=900)\\Gaussian input prepared by ASE\\0,2\O,-0.1574980875,0.44 - 33229321,0.\O,0.9986964208,-0.170080331,0.\H,-0.8281056042,-0.26032288 - 69,0.\\Version=EM64L-G16RevA.03\State=2-A"\HF=-150.9041677\S2=0.754256 - \S2-1=0.\S2A=0.750011\RMSD=6.234e-09\RMSF=3.337e-05\Dipole=-0.8131177, - -0.3454183,0.\Quadrupole=0.9309737,-0.658119,-0.2728547,1.0260942,0.,0 - .\PG=CS [SG(H1O2)]\\@ - - - THE LENGTH OF A MEETING IS PROPORTIONAL TO THE - SQUARE OF THE PARTICIPANTS. - Leave Link 9999 at Wed May 22 09:04:35 2019, MaxMem= 671088640 cpu: 1.1 elap: 0.1 - Job cpu time: 0 days 0 hours 6 minutes 27.5 seconds. - Elapsed time: 0 days 0 hours 0 minutes 20.7 seconds. - File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 32 Scr= 32 - Normal termination of Gaussian 16 at Wed May 22 09:04:35 2019. - (Enter /shared/centos7/gaussian/g16/l1.exe) - Link1: Proceeding to internal job step number 2. - ---------------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk UM062X/CC-pVTZ Fr - eq - ---------------------------------------------------------------------- - 1/6=900,10=4,29=7,30=1,38=1,40=1/1,3; - 2/12=2,40=1/2; - 3/5=16,6=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,116=2,140=1/1,2,3; - 4/5=101/1; - 5/5=2,7=900,38=6,98=1/2; - 8/6=4,10=90,11=11/1; - 11/6=1,8=1,9=11,15=111,16=1/1,2,10; - 10/6=1/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/8=1,10=1,25=1/1,2,3,16; - 1/6=900,10=4,30=1/3; - 99//99; - Leave Link 1 at Wed May 22 09:04:35 2019, MaxMem= 671088640 cpu: 0.5 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l101.exe) - Structure from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-32215.chk" - ------------------------------ - Gaussian input prepared by ASE - ------------------------------ - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. (old form). - O,0,-0.1574980875,0.4433229321,0. - O,0,0.9986964208,-0.170080331,0. - H,0,-0.8281056042,-0.2603228869,0. - Recover connectivity data from disk. - ITRead= 0 0 0 - MicOpt= -1 -1 -1 - NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 - IAtWgt= 16 16 1 - AtmWgt= 15.9949146 15.9949146 1.0078250 - NucSpn= 0 0 1 - AtZEff= 5.6000000 5.6000000 1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 2.7928460 - AtZNuc= 8.0000000 8.0000000 1.0000000 - Leave Link 101 at Wed May 22 09:04:36 2019, MaxMem= 671088640 cpu: 6.7 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3088 calculate D2E/DX2 analytically ! - ! R2 R(1,3) 0.972 calculate D2E/DX2 analytically ! - ! A1 A(2,1,3) 105.6752 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 2 maximum allowed number of steps= 2. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 22 09:04:36 2019, MaxMem= 671088640 cpu: 0.4 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 -0.157498 0.443323 0.000000 - 2 8 0 0.998696 -0.170080 -0.000000 - 3 1 0 -0.828106 -0.260323 0.000000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 - 1 O 0.000000 - 2 O 1.308835 0.000000 - 3 H 0.972025 1.829030 0.000000 - Stoichiometry HO2(2) - Framework group CS[SG(HO2)] - Deg. of freedom 3 - Full point group CS NOp 2 - RotChk: IX=0 Diff= 3.24D-16 - Largest Abelian subgroup CS NOp 2 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.055051 -0.600474 0.000000 - 2 8 0 0.055051 0.708361 -0.000000 - 3 1 0 -0.880822 -0.863100 0.000000 - --------------------------------------------------------------------- - Rotational constants (GHZ): 628.1954681 34.6792243 32.8649318 - Leave Link 202 at Wed May 22 09:04:36 2019, MaxMem= 671088640 cpu: 0.0 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l301.exe) - Standard basis: CC-pVTZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 60 were deleted. - There are 59 symmetry adapted cartesian basis functions of A' symmetry. - There are 26 symmetry adapted cartesian basis functions of A" symmetry. - There are 50 symmetry adapted basis functions of A' symmetry. - There are 24 symmetry adapted basis functions of A" symmetry. - 74 basis functions, 121 primitive gaussians, 85 cartesian basis functions - 9 alpha electrons 8 beta electrons - nuclear repulsion energy 32.5457703495 Hartrees. - IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Wed May 22 09:04:36 2019, MaxMem= 671088640 cpu: 1.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 50 24 - NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 85 85 85 85 85 MxSgAt= 3 MxSgA2= 3. - Leave Link 302 at Wed May 22 09:04:36 2019, MaxMem= 671088640 cpu: 4.6 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Wed May 22 09:04:36 2019, MaxMem= 671088640 cpu: 1.4 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l401.exe) - Initial guess from the checkpoint file: "/scratch/harms.n/gauss_scrdir/Gau-32215.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess orbital symmetries: - Alpha Orbitals: - Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") - Virtual (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") - (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') - (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") - (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') - (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") - (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') - (A") (A') (A') (A') (A') - Beta Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A") (A') - Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") - (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") - (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') - (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") - (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") - (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') - (A') (A") (A') (A') (A') (A') - The electronic state of the initial guess is 2-A". - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 - Leave Link 401 at Wed May 22 09:04:37 2019, MaxMem= 671088640 cpu: 1.6 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l502.exe) - Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=22117798. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 671088640 LenX= 667141526 LenY= 667133860 - Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -150.904167707331 - DIIS: error= 5.90D-09 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -150.904167707331 IErMin= 1 ErrMin= 5.90D-09 - ErrMax= 5.90D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-15 BMatP= 8.40D-15 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.437 Goal= None Shift= 0.000 - Gap= 0.298 Goal= None Shift= 0.000 - RMSDP=9.22D-10 MaxDP=1.20D-08 OVMax= 4.37D-08 - - SCF Done: E(UM062X) = -150.904167707 A.U. after 1 cycles - NFock= 1 Conv=0.92D-09 -V/T= 2.0045 - = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 - = 0.000000000000E+00 - KE= 1.502285186880D+02 PE=-4.220555818486D+02 EE= 8.837712510373D+01 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7543, after 0.7500 - Leave Link 502 at Wed May 22 09:04:37 2019, MaxMem= 671088640 cpu: 8.9 elap: 0.5 - (Enter /shared/centos7/gaussian/g16/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 74 - NBasis= 74 NAE= 9 NBE= 8 NFC= 0 NFV= 0 - NROrb= 74 NOA= 9 NOB= 8 NVA= 65 NVB= 66 - Leave Link 801 at Wed May 22 09:04:37 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l1101.exe) - Using compressed storage, NAtomX= 3. - Will process 4 centers per pass. - Leave Link 1101 at Wed May 22 09:04:37 2019, MaxMem= 671088640 cpu: 5.2 elap: 0.3 - (Enter /shared/centos7/gaussian/g16/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Wed May 22 09:04:37 2019, MaxMem= 671088640 cpu: 0.6 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 3. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 671088300. - G2DrvN: will do 4 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Wed May 22 09:04:39 2019, MaxMem= 671088640 cpu: 27.7 elap: 1.4 - (Enter /shared/centos7/gaussian/g16/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Using symmetry in CPHF. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - 888 words used for storage of precomputed grid. - Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=22050665. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - MDV= 671088640 using IRadAn= 1. - Solving linear equations simultaneously, MaxMat= 0. - There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 9 vectors produced by pass 0 Test12= 9.28D-15 8.33D-09 XBig12= 1.36D+01 2.53D+00. - AX will form 9 AO Fock derivatives at one time. - 9 vectors produced by pass 1 Test12= 9.28D-15 8.33D-09 XBig12= 3.37D+00 5.28D-01. - 9 vectors produced by pass 2 Test12= 9.28D-15 8.33D-09 XBig12= 4.57D-01 3.06D-01. - 9 vectors produced by pass 3 Test12= 9.28D-15 8.33D-09 XBig12= 1.08D-02 2.24D-02. - 9 vectors produced by pass 4 Test12= 9.28D-15 8.33D-09 XBig12= 1.16D-04 2.52D-03. - 9 vectors produced by pass 5 Test12= 9.28D-15 8.33D-09 XBig12= 1.54D-06 3.04D-04. - 9 vectors produced by pass 6 Test12= 9.28D-15 8.33D-09 XBig12= 1.35D-08 2.22D-05. - 6 vectors produced by pass 7 Test12= 9.28D-15 8.33D-09 XBig12= 6.39D-11 1.73D-06. - 4 vectors produced by pass 8 Test12= 9.28D-15 8.33D-09 XBig12= 3.52D-13 1.57D-07. - 2 vectors produced by pass 9 Test12= 9.28D-15 8.33D-09 XBig12= 3.34D-15 1.77D-08. - InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 - Solved reduced A of dimension 75 with 9 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 9.95 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Wed May 22 09:04:42 2019, MaxMem= 671088640 cpu: 71.5 elap: 3.6 - (Enter /shared/centos7/gaussian/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") - Virtual (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") - (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') - (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") - (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') - (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") - (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') - (A") (A') (A') (A') (A') - Beta Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A") (A') - Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") - (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") - (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') - (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") - (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") - (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') - (A') (A") (A') (A') (A') (A') - The electronic state is 2-A". - Alpha occ. eigenvalues -- -19.75168 -19.71167 -1.34648 -0.99213 -0.65896 - Alpha occ. eigenvalues -- -0.59964 -0.57432 -0.38833 -0.38706 - Alpha virt. eigenvalues -- 0.04946 0.18682 0.40534 0.53587 0.57052 - Alpha virt. eigenvalues -- 0.57061 0.61981 0.67789 0.68141 0.73578 - Alpha virt. eigenvalues -- 0.80754 0.94407 1.14562 1.30941 1.35926 - Alpha virt. eigenvalues -- 1.46744 1.53929 1.56640 1.82766 1.90436 - Alpha virt. eigenvalues -- 2.00105 2.15307 2.21186 2.24447 2.54098 - Alpha virt. eigenvalues -- 3.17768 3.22092 3.35550 3.51939 3.57755 - Alpha virt. eigenvalues -- 3.64244 3.70085 3.72554 3.75229 4.03657 - Alpha virt. eigenvalues -- 4.05592 4.34984 4.52829 4.71064 4.76110 - Alpha virt. eigenvalues -- 4.88016 4.90543 5.01696 5.12751 5.16393 - Alpha virt. eigenvalues -- 5.30482 5.63558 5.98516 6.13415 6.15389 - Alpha virt. eigenvalues -- 6.19200 6.29943 6.31694 6.33526 6.34720 - Alpha virt. eigenvalues -- 6.40548 6.46797 6.54869 6.75496 6.90686 - Alpha virt. eigenvalues -- 7.01183 7.19521 7.50860 8.90636 11.52920 - Beta occ. eigenvalues -- -19.74429 -19.69656 -1.31342 -0.94331 -0.63978 - Beta occ. eigenvalues -- -0.55097 -0.49834 -0.35953 - Beta virt. eigenvalues -- -0.06189 0.05222 0.20639 0.40709 0.53737 - Beta virt. eigenvalues -- 0.57528 0.59137 0.62419 0.68355 0.70563 - Beta virt. eigenvalues -- 0.73943 0.80908 0.95506 1.15228 1.33717 - Beta virt. eigenvalues -- 1.37439 1.48793 1.54523 1.59487 1.83914 - Beta virt. eigenvalues -- 1.90916 2.01143 2.17064 2.21546 2.25091 - Beta virt. eigenvalues -- 2.54384 3.18498 3.22316 3.37725 3.52656 - Beta virt. eigenvalues -- 3.61326 3.65014 3.70254 3.75793 3.79245 - Beta virt. eigenvalues -- 4.04453 4.07507 4.35231 4.53179 4.72907 - Beta virt. eigenvalues -- 4.77189 4.89629 4.91282 5.02861 5.16467 - Beta virt. eigenvalues -- 5.18214 5.31390 5.64944 5.99679 6.17676 - Beta virt. eigenvalues -- 6.23575 6.25872 6.31925 6.35333 6.36294 - Beta virt. eigenvalues -- 6.39786 6.41837 6.48125 6.57015 6.76213 - Beta virt. eigenvalues -- 6.90918 7.04247 7.19486 7.52434 8.92506 - Beta virt. eigenvalues -- 11.53566 - Condensed to atoms (all electrons): - 1 2 3 - 1 O 7.720454 0.082518 0.306932 - 2 O 0.082518 8.106680 -0.036244 - 3 H 0.306932 -0.036244 0.466454 - Atomic-Atomic Spin Densities. - 1 2 3 - 1 O 0.388516 -0.138365 0.004756 - 2 O -0.138365 0.895488 -0.001101 - 3 H 0.004756 -0.001101 -0.014584 - Mulliken charges and spin densities: - 1 2 - 1 O -0.109904 0.254907 - 2 O -0.152954 0.756022 - 3 H 0.262858 -0.010929 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 O 0.152954 0.243978 - 2 O -0.152954 0.756022 - APT charges: - 1 - 1 O -0.299216 - 2 O 0.011254 - 3 H 0.287962 - Sum of APT charges = -0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.011254 - 2 O 0.011254 - Electronic spatial extent (au): = 53.6668 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -1.7442 Y= -1.4142 Z= 0.0000 Tot= 2.2455 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -9.7763 YY= -10.8634 ZZ= -10.8703 - XY= 1.6587 XZ= -0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.7270 YY= -0.3600 ZZ= -0.3670 - XY= 1.6587 XZ= -0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -2.1894 YYY= -1.6611 ZZZ= 0.0000 XYY= -1.7160 - XXY= -1.9902 XXZ= 0.0000 XZZ= -0.1850 YZZ= 0.0863 - YYZ= 0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -8.7483 YYYY= -35.3771 ZZZZ= -7.7262 XXXY= 0.3051 - XXXZ= -0.0000 YYYX= 0.4424 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -7.2502 XXZZ= -3.0223 YYZZ= -7.5712 - XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.3151 - N-N= 3.254577034953D+01 E-N=-4.220555818649D+02 KE= 1.502285186880D+02 - Symmetry A' KE= 1.429124283715D+02 - Symmetry A" KE= 7.316090316487D+00 - Symmetry A' SP= 1.320583657076D-15 - Symmetry A" SP= 1.000000000000D+00 - Exact polarizability: 8.173 1.576 15.667 0.000 0.000 6.007 - Approx polarizability: 9.027 1.414 18.310 -0.000 -0.000 6.721 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 O(17) 0.04296 -26.04058 -9.29193 -8.68620 - 2 O(17) 0.16660 -100.98956 -36.03559 -33.68649 - 3 H(1) -0.00644 -28.80723 -10.27914 -9.60906 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom -0.702261 -0.793847 1.496107 - 2 Atom -1.601411 -1.627648 3.229058 - 3 Atom 0.048468 -0.022361 -0.026106 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.029475 0.000000 -0.000000 - 2 Atom -0.007784 -0.000000 -0.000000 - 3 Atom 0.041294 -0.000000 -0.000000 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.8025 58.069 20.721 19.370 -0.2821 0.9594 -0.0000 - 1 O(17) Bbb -0.6936 50.188 17.908 16.741 0.9594 0.2821 -0.0000 - Bcc 1.4961 -108.257 -38.629 -36.111 0.0000 0.0000 1.0000 - - Baa -1.6298 117.930 42.080 39.337 0.2646 0.9644 -0.0000 - 2 O(17) Bbb -1.5993 115.722 41.293 38.601 0.9644 -0.2646 0.0000 - Bcc 3.2291 -233.652 -83.373 -77.938 0.0000 0.0000 1.0000 - - Baa -0.0413 -22.061 -7.872 -7.359 -0.4177 0.9086 -0.0000 - 3 H(1) Bbb -0.0261 -13.929 -4.970 -4.646 0.0000 0.0000 1.0000 - Bcc 0.0675 35.990 12.842 12.005 0.9086 0.4177 -0.0000 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Wed May 22 09:04:43 2019, MaxMem= 671088640 cpu: 6.8 elap: 0.4 - (Enter /shared/centos7/gaussian/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral second derivatives. - Leave Link 701 at Wed May 22 09:04:43 2019, MaxMem= 671088640 cpu: 11.1 elap: 0.6 - (Enter /shared/centos7/gaussian/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Wed May 22 09:04:44 2019, MaxMem= 671088640 cpu: 0.8 elap: 0.0 - (Enter /shared/centos7/gaussian/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Leave Link 703 at Wed May 22 09:04:46 2019, MaxMem= 671088640 cpu: 52.0 elap: 2.6 - (Enter /shared/centos7/gaussian/g16/l716.exe) - Dipole =-6.86213127D-01-5.56404329D-01 4.74185934D-32 - Polarizability= 8.17334778D+00 1.57566334D+00 1.56670782D+01 - 1.25167086D-12 8.33398871D-12 6.00734140D+00 - Full mass-weighted force constant matrix: - Low frequencies --- -89.1897 -22.0315 -0.0005 0.0009 0.0015 24.4648 - Low frequencies --- 1255.5927 1460.1550 3698.8500 - Diagonal vibrational polarizability: - 0.0867420 1.3079241 0.0000000 - Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering - activities (A**4/AMU), depolarization ratios for plane and unpolarized - incident light, reduced masses (AMU), force constants (mDyne/A), - and normal coordinates: - 1 2 3 - A' A' A' - Frequencies -- 1255.5926 1460.1549 3698.8500 - Red. masses -- 11.5318 1.1508 1.0681 - Frc consts -- 10.7114 1.4456 8.6100 - IR Inten -- 44.4493 43.1039 46.6942 - Atom AN X Y Z X Y Z X Y Z - 1 8 -0.04 0.61 -0.00 0.06 0.00 -0.00 -0.06 -0.01 0.00 - 2 8 0.03 -0.58 0.00 -0.05 -0.06 0.00 0.00 -0.00 0.00 - 3 1 0.22 -0.50 0.00 -0.19 0.98 -0.00 0.97 0.25 -0.00 - - ------------------- - - Thermochemistry - - ------------------- - Temperature 298.150 Kelvin. Pressure 1.00000 Atm. - Atom 1 has atomic number 8 and mass 15.99491 - Atom 2 has atomic number 8 and mass 15.99491 - Atom 3 has atomic number 1 and mass 1.00783 - Molecular mass: 32.99765 amu. - Principal axes and moments of inertia in atomic units: - 1 2 3 - Eigenvalues -- 2.87290 52.04099 54.91389 - X 0.06102 0.99814 0.00000 - Y 0.99814 -0.06102 0.00000 - Z -0.00000 -0.00000 1.00000 - This molecule is an asymmetric top. - Rotational symmetry number 1. - Rotational temperatures (Kelvin) 30.14863 1.66434 1.57727 - Rotational constants (GHZ): 628.19547 34.67922 32.86493 - Zero-point vibrational energy 38367.8 (Joules/Mol) - 9.17013 (Kcal/Mol) - Vibrational temperatures: 1806.52 2100.84 5321.82 - (Kelvin) - - Zero-point correction= 0.014614 (Hartree/Particle) - Thermal correction to Energy= 0.017465 - Thermal correction to Enthalpy= 0.018409 - Thermal correction to Gibbs Free Energy= -0.007531 - Sum of electronic and zero-point Energies= -150.889554 - Sum of electronic and thermal Energies= -150.886702 - Sum of electronic and thermal Enthalpies= -150.885758 - Sum of electronic and thermal Free Energies= -150.911698 - - E (Thermal) CV S - KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin - Total 10.960 6.219 54.596 - Electronic 0.000 0.000 1.377 - Translational 0.889 2.981 36.413 - Rotational 0.889 2.981 16.758 - Vibrational 9.182 0.257 0.047 - Q Log10(Q) Ln(Q) - Total Bot 0.290986D+04 3.463872 7.975859 - Total V=0 0.153328D+11 10.185622 23.453262 - Vib (Bot) 0.190390D-06 -6.720356 -15.474192 - Vib (V=0) 0.100322D+01 0.001394 0.003210 - Electronic 0.200000D+01 0.301030 0.693147 - Translational 0.745038D+07 6.872178 15.823776 - Rotational 0.102570D+04 3.011020 6.933129 - - Gaussian input prepared by AS - E - IR Spectrum - - 3 1 1 - 6 4 2 - 9 6 5 - 9 0 6 - - X X X - X X X - X X X - X X X - X X X - X X X - X X X - X X X - X X X - X X X - X X X - X X X - X X X - X X X - X X X - X X X - X X X - X X X - X X - X - - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000061600 -0.000024184 0.000000000 - 2 8 0.000000105 -0.000015868 -0.000000000 - 3 1 0.000061495 0.000040052 -0.000000000 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000061600 RMS 0.000033362 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.584020D+00 - 2 0.545574D-01 0.466770D+00 - 3 0.000000D+00 0.000000D+00 -0.519686D-03 - 4 -0.375426D+00 0.144362D+00 0.000000D+00 0.433569D+00 - 5 0.186125D+00 -0.143372D+00 0.000000D+00 -0.176131D+00 0.115693D+00 - 6 0.000000D+00 0.000000D+00 0.200615D-03 0.000000D+00 0.000000D+00 - 7 -0.208594D+00 -0.198919D+00 0.000000D+00 -0.581424D-01 -0.999364D-02 - 8 -0.240682D+00 -0.323398D+00 0.000000D+00 0.317696D-01 0.276790D-01 - 9 0.000000D+00 0.000000D+00 0.319071D-03 0.000000D+00 0.000000D+00 - 6 7 8 9 - 6 -0.160587D-03 - 7 0.000000D+00 0.266736D+00 - 8 0.000000D+00 0.208913D+00 0.295719D+00 - 9 -0.400281D-04 0.000000D+00 0.000000D+00 -0.279043D-03 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Force constants in internal coordinates: - 1 2 3 - 1 0.509604D+00 - 2 0.212003D-01 0.490775D+00 - 3 0.812180D-01 -0.841275D-02 0.242210D+00 - Leave Link 716 at Wed May 22 09:04:46 2019, MaxMem= 671088640 cpu: 1.9 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.000071027 RMS 0.000045248 - Search for a local minimum. - Step number 1 out of a maximum of 2 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Second derivative matrix not updated -- analytic derivatives used. - The second derivative matrix: - R1 R2 A1 - R1 0.50960 - R2 0.02120 0.49077 - A1 0.08122 -0.00841 0.24221 - ITU= 0 - Eigenvalues --- 0.21877 0.48460 0.53922 - Angle between quadratic step and forces= 22.10 degrees. - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.00012946 RMS(Int)= 0.00000001 - Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.73D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F - ClnCor: largest displacement from symmetrization is 2.78D-16 for atom 3. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.47334 0.00001 0.00000 0.00004 0.00004 2.47338 - R2 1.83686 -0.00007 0.00000 -0.00015 -0.00015 1.83671 - A1 1.84438 -0.00003 0.00000 -0.00015 -0.00015 1.84423 - Item Value Threshold Converged? - Maximum Force 0.000071 0.000450 YES - RMS Force 0.000045 0.000300 YES - Maximum Displacement 0.000173 0.001800 YES - RMS Displacement 0.000129 0.001200 YES - Predicted change in Energy=-7.949306D-09 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3088 -DE/DX = 0.0 ! - ! R2 R(1,3) 0.972 -DE/DX = -0.0001 ! - ! A1 A(2,1,3) 105.6752 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Wed May 22 09:04:47 2019, MaxMem= 671088640 cpu: 1.2 elap: 0.1 - (Enter /shared/centos7/gaussian/g16/l9999.exe) - - ---------------------------------------------------------------------- - - Electric dipole moment (input orientation): - (Debye = 10**-18 statcoulomb cm , SI units = C m) - (au) (Debye) (10**-30 SI) - Tot 0.883445D+00 0.224549D+01 0.749015D+01 - x -0.813118D+00 -0.206674D+01 -0.689390D+01 - y -0.345418D+00 -0.877966D+00 -0.292858D+01 - z 0.000000D+00 0.000000D+00 0.000000D+00 - - Dipole polarizability, Alpha (input orientation). - (esu units = cm**3 , SI units = C**2 m**2 J**-1) - Alpha(0;0): - (au) (10**-24 esu) (10**-40 SI) - iso 0.994926D+01 0.147433D+01 0.164041D+01 - aniso 0.919387D+01 0.136239D+01 0.151586D+01 - xx 0.153258D+02 0.227105D+01 0.252688D+01 - yx -0.221896D+01 -0.328817D+00 -0.365858D+00 - yy 0.851464D+01 0.126174D+01 0.140387D+01 - zx 0.000000D+00 0.000000D+00 0.000000D+00 - zy 0.000000D+00 0.000000D+00 0.000000D+00 - zz 0.600734D+01 0.890196D+00 0.990477D+00 - - ---------------------------------------------------------------------- - - Dipole orientation: - 8 -0.34698001 0.81679394 -0.05362020 - 8 0.40417509 -0.95143166 -1.61136036 - 1 -0.06219875 0.14641640 1.63266253 - - Electric dipole moment (dipole orientation): - (Debye = 10**-18 statcoulomb cm , SI units = C m) - (au) (Debye) (10**-30 SI) - Tot 0.883445D+00 0.224549D+01 0.749015D+01 - x 0.000000D+00 0.000000D+00 0.000000D+00 - y 0.000000D+00 0.000000D+00 0.000000D+00 - z 0.883445D+00 0.224549D+01 0.749015D+01 - - Dipole polarizability, Alpha (dipole orientation). - (esu units = cm**3 , SI units = C**2 m**2 J**-1) - Alpha(0;0): - (au) (10**-24 esu) (10**-40 SI) - iso 0.994926D+01 0.147433D+01 0.164041D+01 - aniso 0.919387D+01 0.136239D+01 0.151586D+01 - xx 0.679397D+01 0.100676D+01 0.112017D+01 - yx -0.185172D+01 -0.274397D+00 -0.305308D+00 - yy 0.103663D+02 0.153613D+01 0.170917D+01 - zx -0.156068D+01 -0.231270D+00 -0.257322D+00 - zy 0.367386D+01 0.544410D+00 0.605738D+00 - zz 0.126875D+02 0.188009D+01 0.209188D+01 - - ---------------------------------------------------------------------- - - Test job not archived. - 1\1\GINC-C0172\Freq\UM062X\CC-pVTZ\H1O2(2)\HARMS.N\22-May-2019\0\\#P G - eom=AllCheck Guess=TCheck SCRF=Check Test GenChk UM062X/CC-pVTZ Freq\\ - Gaussian input prepared by ASE\\0,2\O,-0.1574980875,0.4433229321,0.\O, - 0.9986964208,-0.170080331,0.\H,-0.8281056042,-0.2603228869,0.\\Version - =EM64L-G16RevA.03\State=2-A"\HF=-150.9041677\S2=0.754256\S2-1=0.\S2A=0 - .750011\RMSD=9.223e-10\RMSF=3.336e-05\ZeroPoint=0.0146135\Thermal=0.01 - 74653\Dipole=-0.8131177,-0.3454183,0.\DipoleDeriv=-0.5375245,0.2958621 - ,0.,0.1655078,-0.1190941,0.,0.,0.,-0.2410288,0.2718873,-0.2698656,0.,- - 0.1542751,-0.0909289,0.,0.,0.,-0.1471974,0.2656372,-0.0259964,0.,-0.01 - 12327,0.2100231,0.,0.,0.,0.3882262\Polar=15.3257837,-2.2189642,8.51464 - 23,0.,0.,6.0073414\Quadrupole=0.9309737,-0.658119,-0.2728547,1.0260942 - ,0.,0.\PG=CS [SG(H1O2)]\NImag=0\\0.58402030,0.05455736,0.46677012,0.,0 - .,-0.00051969,-0.37542641,0.14436168,0.,0.43356876,0.18612490,-0.14337 - 188,0.,-0.17613126,0.11569293,0.,0.,0.00020061,0.,0.,-0.00016059,-0.20 - 859389,-0.19891904,0.,-0.05814235,-0.00999364,0.,0.26673625,-0.2406822 - 6,-0.32339823,0.,0.03176957,0.02767896,0.,0.20891268,0.29571927,0.,0., - 0.00031907,0.,0.,-0.00004003,0.,0.,-0.00027904\\0.00006160,0.00002418, - 0.,-0.00000011,0.00001587,0.,-0.00006149,-0.00004005,0.\\\@ - - - AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, - THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, - THEY DO NOT REFER TO REALITY. - - -- ALBERT EINSTEIN - Job cpu time: 0 days 0 hours 3 minutes 26.2 seconds. - Elapsed time: 0 days 0 hours 0 minutes 10.6 seconds. - File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 32 Scr= 32 - Normal termination of Gaussian 16 at Wed May 22 09:04:47 2019.