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Entering Gaussian System, Link 0=g09
Input=nmr-anthr.com
Output=nmr-anthr.log
Initial command:
/opt/g09/l1.exe "/tmp/Gau-8407.inp" -scrdir="/tmp/"
Entering Link 1 = /opt/g09/l1.exe PID= 8408.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2015,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
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 09, Revision E.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: EM64M-G09RevE.01 30-Nov-2015
24-Nov-2020
******************************************
%nproc=6
Will use up to 6 processors via shared memory.
%mem=8gb
-------------------------------
# PBE1PBE/Def2SVP scf=tight nmr
-------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=43,7=101,11=2,16=1,25=1,30=1,74=-13/1,2,8,3;
4//1;
5/5=2,32=2,38=5/2;
8/6=1,10=90,11=11/1;
10/13=100,45=16/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/9=1/99;
--------------
anthracene nmr
--------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -2.47585 -1.40521 0.
C -3.65611 -0.7119 0.
C -3.65611 0.7119 0.
C -2.47585 1.40521 0.
C -1.22235 0.72076 0.
C -1.22235 -0.72076 0.
C 0. -1.40168 0.
C 1.22235 -0.72076 0.
C 1.22235 0.72076 0.
C 0. 1.40168 0.
C 2.47585 -1.40521 0.
C 3.65611 -0.7119 0.
C 3.65611 0.7119 0.
C 2.47585 1.40521 0.
H -4.60741 -1.24951 0.
H -2.47382 -2.49853 0.
H -2.47382 2.49853 0.
H -4.60741 1.24951 0.
H 0. -2.49562 0.
H 0. 2.49562 0.
H 2.47382 -2.49853 0.
H 4.60741 -1.24951 0.
H 4.60741 1.24951 0.
H 2.47382 2.49853 0.
Bq 0. 0. -10.
Bq 0. 0. -9.
Bq 0. 0. -8.
Bq 0. 0. -7.
Bq 0. 0. -6.
Bq 0. 0. -5.
Bq 0. 0. -4.
Bq 0. 0. -3.
Bq 0. 0. -2.
Bq 0. 0. -1.
Bq 0. 0. 0.
Bq 0. 0. 1.
Bq 0. 0. 2.
Bq 0. 0. 3.
Bq 0. 0. 4.
Bq 0. 0. 5.
Bq 0. 0. 6.
Bq 0. 0. 7.
Bq 0. 0. 8.
Bq 0. 0. 9.
Bq 0. 0. 10.
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.475850 -1.405210 0.000000
2 6 0 -3.656110 -0.711900 0.000000
3 6 0 -3.656110 0.711900 0.000000
4 6 0 -2.475850 1.405210 0.000000
5 6 0 -1.222350 0.720760 0.000000
6 6 0 -1.222350 -0.720760 0.000000
7 6 0 0.000000 -1.401680 0.000000
8 6 0 1.222350 -0.720760 0.000000
9 6 0 1.222350 0.720760 0.000000
10 6 0 0.000000 1.401680 0.000000
11 6 0 2.475850 -1.405210 0.000000
12 6 0 3.656110 -0.711900 0.000000
13 6 0 3.656110 0.711900 0.000000
14 6 0 2.475850 1.405210 0.000000
15 1 0 -4.607410 -1.249510 0.000000
16 1 0 -2.473820 -2.498530 0.000000
17 1 0 -2.473820 2.498530 0.000000
18 1 0 -4.607410 1.249510 0.000000
19 1 0 0.000000 -2.495620 0.000000
20 1 0 0.000000 2.495620 0.000000
21 1 0 2.473820 -2.498530 0.000000
22 1 0 4.607410 -1.249510 0.000000
23 1 0 4.607410 1.249510 0.000000
24 1 0 2.473820 2.498530 0.000000
25 0 0 0.000000 0.000000 -10.000000
26 0 0 0.000000 0.000000 -9.000000
27 0 0 0.000000 0.000000 -8.000000
28 0 0 0.000000 0.000000 -7.000000
29 0 0 0.000000 0.000000 -6.000000
30 0 0 0.000000 0.000000 -5.000000
31 0 0 0.000000 0.000000 -4.000000
32 0 0 0.000000 0.000000 -3.000000
33 0 0 0.000000 0.000000 -2.000000
34 0 0 0.000000 0.000000 -1.000000
35 0 0 0.000000 0.000000 0.000000
36 0 0 0.000000 0.000000 1.000000
37 0 0 0.000000 0.000000 2.000000
38 0 0 0.000000 0.000000 3.000000
39 0 0 0.000000 0.000000 4.000000
40 0 0 0.000000 0.000000 5.000000
41 0 0 0.000000 0.000000 6.000000
42 0 0 0.000000 0.000000 7.000000
43 0 0 0.000000 0.000000 8.000000
44 0 0 0.000000 0.000000 9.000000
45 0 0 0.000000 0.000000 10.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.368829 0.000000
3 C 2.423875 1.423800 0.000000
4 C 2.810420 2.423875 1.368829 0.000000
5 C 2.467997 2.824129 2.433776 1.428193 0.000000
6 C 1.428193 2.433776 2.824129 2.467997 1.441520
7 C 2.475853 3.720610 4.223075 3.742788 2.449263
8 C 3.761005 4.878468 5.084475 4.265728 2.838052
9 C 4.265728 5.084475 4.878468 3.761005 2.444700
10 C 3.742788 4.223075 3.720610 2.475853 1.399211
11 C 4.951700 6.171030 6.487148 5.693663 4.265728
12 C 6.171030 7.312220 7.449548 6.487148 5.084475
13 C 6.487148 7.449548 7.312220 6.171030 4.878468
14 C 5.693663 6.487148 6.171030 4.951700 3.761005
15 H 2.137239 1.092701 2.179931 3.404568 3.916707
16 H 1.093322 2.142395 3.421209 3.903741 3.453984
17 H 3.903741 3.421209 2.142395 1.093322 2.174084
18 H 3.404568 2.179931 1.092701 2.137239 3.426107
19 H 2.705333 4.068021 4.863674 4.620206 3.440820
20 H 4.620206 4.863674 4.068021 2.705333 2.155056
21 H 5.068982 6.384989 6.919747 6.303842 4.901581
22 H 7.084971 8.280990 8.493108 7.564398 6.153703
23 H 7.564398 8.493108 8.280990 7.084971 5.853689
24 H 6.303842 6.919747 6.384989 5.068982 4.101480
25 Bq 10.397329 10.671173 10.671173 10.397329 10.100180
26 Bq 9.439515 9.740326 9.740326 9.439515 9.111182
27 Bq 8.491434 8.824621 8.824621 8.491434 8.124878
28 Bq 7.556749 7.929309 7.929309 7.556749 7.142383
29 Bq 6.641118 7.062149 7.062149 6.641118 6.165520
30 Bq 5.753647 6.234897 6.234897 5.753647 5.197464
31 Bq 4.909628 5.465706 5.465706 4.909628 4.244247
32 Bq 4.135752 4.782671 4.782671 4.135752 3.318680
33 Bq 3.479145 4.227759 4.227759 3.479145 2.452271
34 Bq 3.017358 3.856675 3.856675 3.017358 1.735982
35 Bq 2.846831 3.724774 3.724774 2.846831 1.419026
36 Bq 3.017358 3.856675 3.856675 3.017358 1.735982
37 Bq 3.479145 4.227759 4.227759 3.479145 2.452271
38 Bq 4.135752 4.782671 4.782671 4.135752 3.318680
39 Bq 4.909628 5.465706 5.465706 4.909628 4.244247
40 Bq 5.753647 6.234897 6.234897 5.753647 5.197464
41 Bq 6.641118 7.062149 7.062149 6.641118 6.165520
42 Bq 7.556749 7.929309 7.929309 7.556749 7.142383
43 Bq 8.491434 8.824621 8.824621 8.491434 8.124878
44 Bq 9.439515 9.740326 9.740326 9.439515 9.111182
45 Bq 10.397329 10.671173 10.671173 10.397329 10.100180
6 7 8 9 10
6 C 0.000000
7 C 1.399211 0.000000
8 C 2.444700 1.399211 0.000000
9 C 2.838052 2.449263 1.441520 0.000000
10 C 2.449263 2.803360 2.449263 1.399211 0.000000
11 C 3.761005 2.475853 1.428193 2.467997 3.742788
12 C 4.878468 3.720610 2.433776 2.824129 4.223075
13 C 5.084475 4.223075 2.824129 2.433776 3.720610
14 C 4.265728 3.742788 2.467997 1.428193 2.475853
15 H 3.426107 4.609922 5.853689 6.153703 5.315735
16 H 2.174084 2.706079 4.101480 4.901581 4.618595
17 H 3.453984 4.618595 4.901581 4.101480 2.706079
18 H 3.916707 5.315735 6.153703 5.853689 4.609922
19 H 2.155056 1.093940 2.155056 3.440820 3.897300
20 H 3.440820 3.897300 3.440820 2.155056 1.093940
21 H 4.101480 2.706079 2.174084 3.453984 4.618595
22 H 5.853689 4.609922 3.426107 3.916707 5.315735
23 H 6.153703 5.315735 3.916707 3.426107 4.609922
24 H 4.901581 4.618595 3.453984 2.174084 2.706079
25 Bq 10.100180 10.097758 10.100180 10.100180 10.097758
26 Bq 9.111182 9.108496 9.111182 9.111182 9.108496
27 Bq 8.124878 8.121866 8.124878 8.124878 8.121866
28 Bq 7.142383 7.138957 7.142383 7.142383 7.138957
29 Bq 6.165520 6.161551 6.165520 6.165520 6.161551
30 Bq 5.197464 5.192755 5.197464 5.197464 5.192755
31 Bq 4.244247 4.238479 4.244247 4.244247 4.238479
32 Bq 3.318680 3.311300 3.318680 3.318680 3.311300
33 Bq 2.452271 2.442275 2.452271 2.452271 2.442275
34 Bq 1.735982 1.721832 1.735982 1.735982 1.721832
35 Bq 1.419026 1.401680 1.419026 1.419026 1.401680
36 Bq 1.735982 1.721832 1.735982 1.735982 1.721832
37 Bq 2.452271 2.442275 2.452271 2.452271 2.442275
38 Bq 3.318680 3.311300 3.318680 3.318680 3.311300
39 Bq 4.244247 4.238479 4.244247 4.244247 4.238479
40 Bq 5.197464 5.192755 5.197464 5.197464 5.192755
41 Bq 6.165520 6.161551 6.165520 6.165520 6.161551
42 Bq 7.142383 7.138957 7.142383 7.142383 7.138957
43 Bq 8.124878 8.121866 8.124878 8.124878 8.121866
44 Bq 9.111182 9.108496 9.111182 9.111182 9.108496
45 Bq 10.100180 10.097758 10.100180 10.100180 10.097758
11 12 13 14 15
11 C 0.000000
12 C 1.368829 0.000000
13 C 2.423875 1.423800 0.000000
14 C 2.810420 2.423875 1.368829 0.000000
15 H 7.084971 8.280990 8.493108 7.564398 0.000000
16 H 5.068982 6.384989 6.919747 6.303842 2.472298
17 H 6.303842 6.919747 6.384989 5.068982 4.312773
18 H 7.564398 8.493108 8.280990 7.084971 2.499020
19 H 2.705333 4.068021 4.863674 4.620206 4.772946
20 H 4.620206 4.863674 4.068021 2.705333 5.937527
21 H 1.093322 2.142395 3.421209 3.903741 7.190540
22 H 2.137239 1.092701 2.179931 3.404568 9.214820
23 H 3.404568 2.179931 1.092701 2.137239 9.547670
24 H 3.903741 3.421209 2.142395 1.093322 8.011967
25 Bq 10.397329 10.671173 10.671173 10.397329 11.081042
26 Bq 9.439515 9.740326 9.740326 9.439515 10.187713
27 Bq 8.491434 8.824621 8.824621 8.491434 9.316088
28 Bq 7.556749 7.929309 7.929309 7.556749 8.472869
29 Bq 6.641118 7.062149 7.062149 6.641118 7.667431
30 Bq 5.753647 6.234897 6.234897 5.753647 6.912995
31 Bq 4.909628 5.465706 5.465706 4.909628 6.228122
32 Bq 4.135752 4.782671 4.782671 4.135752 5.638218
33 Bq 3.479145 4.227759 4.227759 3.479145 5.175858
34 Bq 3.017358 3.856675 3.856675 3.017358 4.877448
35 Bq 2.846831 3.724774 3.724774 2.846831 4.773835
36 Bq 3.017358 3.856675 3.856675 3.017358 4.877448
37 Bq 3.479145 4.227759 4.227759 3.479145 5.175858
38 Bq 4.135752 4.782671 4.782671 4.135752 5.638218
39 Bq 4.909628 5.465706 5.465706 4.909628 6.228122
40 Bq 5.753647 6.234897 6.234897 5.753647 6.912995
41 Bq 6.641118 7.062149 7.062149 6.641118 7.667431
42 Bq 7.556749 7.929309 7.929309 7.556749 8.472869
43 Bq 8.491434 8.824621 8.824621 8.491434 9.316088
44 Bq 9.439515 9.740326 9.740326 9.439515 10.187713
45 Bq 10.397329 10.671173 10.671173 10.397329 11.081042
16 17 18 19 20
16 H 0.000000
17 H 4.997060 0.000000
18 H 4.312773 2.472298 0.000000
19 H 2.473822 5.573268 5.937527 0.000000
20 H 5.573268 2.473822 4.772946 4.991240 0.000000
21 H 4.947640 7.032052 8.011967 2.473822 5.573268
22 H 7.190540 8.011967 9.547670 4.772946 5.937527
23 H 8.011967 7.190540 9.214820 5.937527 4.772946
24 H 7.032052 4.947640 7.190540 5.573268 2.473822
25 Bq 10.600115 10.600115 11.081042 10.306703 10.306703
26 Bq 9.662424 9.662424 10.187713 9.339600 9.339600
27 Bq 8.738560 8.738560 9.316088 8.380222 8.380222
28 Bq 7.833418 7.833418 8.472869 7.431562 7.431562
29 Bq 6.954311 6.954311 7.667431 6.498317 6.498317
30 Bq 6.112482 6.112482 6.912995 5.588213 5.588213
31 Bq 5.325640 5.325640 6.228122 4.714671 4.714671
32 Bq 4.621952 4.621952 5.638218 3.902322 3.902322
33 Bq 4.045051 4.045051 5.175858 3.198143 3.198143
34 Bq 3.655467 3.655467 4.877448 2.688516 2.688516
35 Bq 3.516026 3.516026 4.773835 2.495620 2.495620
36 Bq 3.655467 3.655467 4.877448 2.688516 2.688516
37 Bq 4.045051 4.045051 5.175858 3.198143 3.198143
38 Bq 4.621952 4.621952 5.638218 3.902322 3.902322
39 Bq 5.325640 5.325640 6.228122 4.714671 4.714671
40 Bq 6.112482 6.112482 6.912995 5.588213 5.588213
41 Bq 6.954311 6.954311 7.667431 6.498317 6.498317
42 Bq 7.833418 7.833418 8.472869 7.431562 7.431562
43 Bq 8.738560 8.738560 9.316088 8.380222 8.380222
44 Bq 9.662424 9.662424 10.187713 9.339600 9.339600
45 Bq 10.600115 10.600115 11.081042 10.306703 10.306703
21 22 23 24 25
21 H 0.000000
22 H 2.472298 0.000000
23 H 4.312773 2.499020 0.000000
24 H 4.997060 4.312773 2.472298 0.000000
25 Bq 10.600115 11.081042 11.081042 10.600115 0.000000
26 Bq 9.662424 10.187713 10.187713 9.662424 1.000000
27 Bq 8.738560 9.316088 9.316088 8.738560 2.000000
28 Bq 7.833418 8.472869 8.472869 7.833418 3.000000
29 Bq 6.954311 7.667431 7.667431 6.954311 4.000000
30 Bq 6.112482 6.912995 6.912995 6.112482 5.000000
31 Bq 5.325640 6.228122 6.228122 5.325640 6.000000
32 Bq 4.621952 5.638218 5.638218 4.621952 7.000000
33 Bq 4.045051 5.175858 5.175858 4.045051 8.000000
34 Bq 3.655467 4.877448 4.877448 3.655467 9.000000
35 Bq 3.516026 4.773835 4.773835 3.516026 10.000000
36 Bq 3.655467 4.877448 4.877448 3.655467 11.000000
37 Bq 4.045051 5.175858 5.175858 4.045051 12.000000
38 Bq 4.621952 5.638218 5.638218 4.621952 13.000000
39 Bq 5.325640 6.228122 6.228122 5.325640 14.000000
40 Bq 6.112482 6.912995 6.912995 6.112482 15.000000
41 Bq 6.954311 7.667431 7.667431 6.954311 16.000000
42 Bq 7.833418 8.472869 8.472869 7.833418 17.000000
43 Bq 8.738560 9.316088 9.316088 8.738560 18.000000
44 Bq 9.662424 10.187713 10.187713 9.662424 19.000000
45 Bq 10.600115 11.081042 11.081042 10.600115 20.000000
26 27 28 29 30
26 Bq 0.000000
27 Bq 1.000000 0.000000
28 Bq 2.000000 1.000000 0.000000
29 Bq 3.000000 2.000000 1.000000 0.000000
30 Bq 4.000000 3.000000 2.000000 1.000000 0.000000
31 Bq 5.000000 4.000000 3.000000 2.000000 1.000000
32 Bq 6.000000 5.000000 4.000000 3.000000 2.000000
33 Bq 7.000000 6.000000 5.000000 4.000000 3.000000
34 Bq 8.000000 7.000000 6.000000 5.000000 4.000000
35 Bq 9.000000 8.000000 7.000000 6.000000 5.000000
36 Bq 10.000000 9.000000 8.000000 7.000000 6.000000
37 Bq 11.000000 10.000000 9.000000 8.000000 7.000000
38 Bq 12.000000 11.000000 10.000000 9.000000 8.000000
39 Bq 13.000000 12.000000 11.000000 10.000000 9.000000
40 Bq 14.000000 13.000000 12.000000 11.000000 10.000000
41 Bq 15.000000 14.000000 13.000000 12.000000 11.000000
42 Bq 16.000000 15.000000 14.000000 13.000000 12.000000
43 Bq 17.000000 16.000000 15.000000 14.000000 13.000000
44 Bq 18.000000 17.000000 16.000000 15.000000 14.000000
45 Bq 19.000000 18.000000 17.000000 16.000000 15.000000
31 32 33 34 35
31 Bq 0.000000
32 Bq 1.000000 0.000000
33 Bq 2.000000 1.000000 0.000000
34 Bq 3.000000 2.000000 1.000000 0.000000
35 Bq 4.000000 3.000000 2.000000 1.000000 0.000000
36 Bq 5.000000 4.000000 3.000000 2.000000 1.000000
37 Bq 6.000000 5.000000 4.000000 3.000000 2.000000
38 Bq 7.000000 6.000000 5.000000 4.000000 3.000000
39 Bq 8.000000 7.000000 6.000000 5.000000 4.000000
40 Bq 9.000000 8.000000 7.000000 6.000000 5.000000
41 Bq 10.000000 9.000000 8.000000 7.000000 6.000000
42 Bq 11.000000 10.000000 9.000000 8.000000 7.000000
43 Bq 12.000000 11.000000 10.000000 9.000000 8.000000
44 Bq 13.000000 12.000000 11.000000 10.000000 9.000000
45 Bq 14.000000 13.000000 12.000000 11.000000 10.000000
36 37 38 39 40
36 Bq 0.000000
37 Bq 1.000000 0.000000
38 Bq 2.000000 1.000000 0.000000
39 Bq 3.000000 2.000000 1.000000 0.000000
40 Bq 4.000000 3.000000 2.000000 1.000000 0.000000
41 Bq 5.000000 4.000000 3.000000 2.000000 1.000000
42 Bq 6.000000 5.000000 4.000000 3.000000 2.000000
43 Bq 7.000000 6.000000 5.000000 4.000000 3.000000
44 Bq 8.000000 7.000000 6.000000 5.000000 4.000000
45 Bq 9.000000 8.000000 7.000000 6.000000 5.000000
41 42 43 44 45
41 Bq 0.000000
42 Bq 1.000000 0.000000
43 Bq 2.000000 1.000000 0.000000
44 Bq 3.000000 2.000000 1.000000 0.000000
45 Bq 4.000000 3.000000 2.000000 1.000000 0.000000
Symmetry turned off:
Cannot cope with ghost atoms or with translation vectors.
Stoichiometry C14H10
Framework group C1[X(C14H10)]
NUMDOF-- NAT= 24 NAtoms= 45
Deg. of freedom 0
Full point group C1 NOp 1
Rotational constants (GHZ): 2.1486252 0.4521107 0.3735160
Standard basis: def2SVP (5D, 7F)
Warning: center 25 has no basis functions!
Warning: center 26 has no basis functions!
Warning: center 27 has no basis functions!
Warning: center 28 has no basis functions!
Warning: center 29 has no basis functions!
Warning: center 30 has no basis functions!
Warning: center 31 has no basis functions!
Warning: center 32 has no basis functions!
Warning: center 33 has no basis functions!
Warning: center 34 has no basis functions!
Warning: center 35 has no basis functions!
Warning: center 36 has no basis functions!
Warning: center 37 has no basis functions!
Warning: center 38 has no basis functions!
Warning: center 39 has no basis functions!
Warning: center 40 has no basis functions!
Warning: center 41 has no basis functions!
Warning: center 42 has no basis functions!
Warning: center 43 has no basis functions!
Warning: center 44 has no basis functions!
Warning: center 45 has no basis functions!
246 basis functions, 420 primitive gaussians, 260 cartesian basis functions
47 alpha electrons 47 beta electrons
nuclear repulsion energy 765.8767347867 Hartrees.
NAtoms= 45 NActive= 45 NUniq= 45 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 off.
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 6555 NPrTT= 24083 LenC2= 6246 LenP2D= 17006.
LDataN: DoStor=T MaxTD1= 4 Len= 56
NBasis= 246 RedAO= T EigKep= 2.50D-04 NBF= 246
NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246
ExpMin= 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+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
Symmetry not used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=470631991.
Requested convergence on RMS density matrix=1.00D-08 within 128 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.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RPBE1PBE) = -538.511064403 A.U. after 13 cycles
NFock= 13 Conv=0.96D-08 -V/T= 2.0107
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 246
NBasis= 246 NAE= 47 NBE= 47 NFC= 0 NFV= 0
NROrb= 246 NOA= 47 NOB= 47 NVA= 199 NVB= 199
**** Warning!!: The largest alpha MO coefficient is 0.18662984D+02
Differentiating once with respect to magnetic field using GIAOs.
Electric field/nuclear overlap derivatives assumed to be zero.
Keep R3 ints in memory in canonical form, NReq=470415874.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 6555 NPrTT= 24083 LenC2= 6556 LenP2D= 24083.
LDataN: DoStor=T MaxTD1= 5 Len= 102
FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0.
There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3.
3 vectors produced by pass 0 Test12= 3.12D-13 3.33D-08 XBig12= 4.06D+01 2.19D+00.
AX will form 3 AO Fock derivatives at one time.
3 vectors produced by pass 1 Test12= 3.12D-13 3.33D-08 XBig12= 1.66D-01 2.14D-01.
3 vectors produced by pass 2 Test12= 3.12D-13 3.33D-08 XBig12= 7.54D-04 1.02D-02.
3 vectors produced by pass 3 Test12= 3.12D-13 3.33D-08 XBig12= 1.50D-06 3.99D-04.
3 vectors produced by pass 4 Test12= 3.12D-13 3.33D-08 XBig12= 4.31D-09 2.21D-05.
3 vectors produced by pass 5 Test12= 3.12D-13 3.33D-08 XBig12= 1.22D-11 1.02D-06.
1 vectors produced by pass 6 Test12= 3.12D-13 3.33D-08 XBig12= 2.85D-14 3.76D-08.
InvSVY: IOpt=1 It= 1 EMax= 2.37D-17
Solved reduced A of dimension 19 with 3 vectors.
Calculating GIAO nuclear magnetic shielding tensors.
SCF GIAO Magnetic shielding tensor (ppm):
1 C Isotropic = 65.7447 Anisotropy = 154.4948
XX= 53.1126 YX= -21.2048 ZX= 0.0000
XY= -18.0588 YY= -24.6198 ZY= 0.0000
XZ= 0.0000 YZ= -0.0000 ZZ= 168.7413
Eigenvalues: -29.2965 57.7894 168.7413
2 C Isotropic = 69.6951 Anisotropy = 172.1639
XX= 5.7591 YX= -41.7331 ZX= -0.0000
XY= -43.8137 YY= 18.8552 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 184.4711
Eigenvalues: -30.9645 55.5789 184.4711
3 C Isotropic = 69.6951 Anisotropy = 172.1639
XX= 5.7591 YX= 41.7331 ZX= 0.0000
XY= 43.8137 YY= 18.8552 ZY= -0.0000
XZ= 0.0000 YZ= -0.0000 ZZ= 184.4711
Eigenvalues: -30.9645 55.5789 184.4711
4 C Isotropic = 65.7447 Anisotropy = 154.4948
XX= 53.1126 YX= 21.2048 ZX= 0.0000
XY= 18.0588 YY= -24.6198 ZY= -0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 168.7413
Eigenvalues: -29.2965 57.7894 168.7413
5 C Isotropic = 64.2319 Anisotropy = 205.7633
XX= 2.2712 YX= 7.8066 ZX= 0.0000
XY= 8.0317 YY= -10.9831 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 201.4074
Eigenvalues: -14.6822 5.9703 201.4074
6 C Isotropic = 64.2319 Anisotropy = 205.7633
XX= 2.2712 YX= -7.8066 ZX= -0.0000
XY= -8.0317 YY= -10.9831 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 201.4074
Eigenvalues: -14.6822 5.9703 201.4074
7 C Isotropic = 67.1942 Anisotropy = 135.4839
XX= 55.1630 YX= 0.0000 ZX= 0.0000
XY= -0.0000 YY= -11.0971 ZY= 0.0000
XZ= -0.0000 YZ= -0.0000 ZZ= 157.5168
Eigenvalues: -11.0971 55.1630 157.5168
8 C Isotropic = 64.2319 Anisotropy = 205.7633
XX= 2.2712 YX= 7.8066 ZX= 0.0000
XY= 8.0317 YY= -10.9831 ZY= -0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 201.4074
Eigenvalues: -14.6822 5.9703 201.4074
9 C Isotropic = 64.2319 Anisotropy = 205.7633
XX= 2.2712 YX= -7.8066 ZX= -0.0000
XY= -8.0317 YY= -10.9831 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 201.4074
Eigenvalues: -14.6822 5.9703 201.4074
10 C Isotropic = 67.1942 Anisotropy = 135.4839
XX= 55.1630 YX= 0.0000 ZX= 0.0000
XY= 0.0000 YY= -11.0971 ZY= -0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 157.5168
Eigenvalues: -11.0971 55.1630 157.5168
11 C Isotropic = 65.7447 Anisotropy = 154.4948
XX= 53.1126 YX= 21.2048 ZX= -0.0000
XY= 18.0588 YY= -24.6198 ZY= -0.0000
XZ= -0.0000 YZ= -0.0000 ZZ= 168.7413
Eigenvalues: -29.2965 57.7894 168.7413
12 C Isotropic = 69.6951 Anisotropy = 172.1639
XX= 5.7591 YX= 41.7331 ZX= 0.0000
XY= 43.8137 YY= 18.8552 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 184.4711
Eigenvalues: -30.9645 55.5789 184.4711
13 C Isotropic = 69.6951 Anisotropy = 172.1639
XX= 5.7591 YX= -41.7331 ZX= -0.0000
XY= -43.8137 YY= 18.8552 ZY= -0.0000
XZ= -0.0000 YZ= -0.0000 ZZ= 184.4711
Eigenvalues: -30.9645 55.5789 184.4711
14 C Isotropic = 65.7447 Anisotropy = 154.4948
XX= 53.1126 YX= -21.2048 ZX= -0.0000
XY= -18.0588 YY= -24.6198 ZY= -0.0000
XZ= -0.0000 YZ= -0.0000 ZZ= 168.7413
Eigenvalues: -29.2965 57.7894 168.7413
15 H Isotropic = 23.8791 Anisotropy = 5.5049
XX= 26.1201 YX= -1.2616 ZX= 0.0000
XY= -1.5986 YY= 26.1177 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 19.3994
Eigenvalues: 19.3994 24.6888 27.5490
16 H Isotropic = 23.3344 Anisotropy = 7.7286
XX= 28.4587 YX= -0.3133 ZX= 0.0000
XY= -0.4220 YY= 23.6700 ZY= 0.0000
XZ= -0.0000 YZ= -0.0000 ZZ= 17.8744
Eigenvalues: 17.8744 23.6419 28.4868
17 H Isotropic = 23.3344 Anisotropy = 7.7286
XX= 28.4587 YX= 0.3133 ZX= 0.0000
XY= 0.4220 YY= 23.6700 ZY= -0.0000
XZ= -0.0000 YZ= -0.0000 ZZ= 17.8744
Eigenvalues: 17.8744 23.6419 28.4868
18 H Isotropic = 23.8791 Anisotropy = 5.5049
XX= 26.1201 YX= 1.2616 ZX= 0.0000
XY= 1.5986 YY= 26.1177 ZY= -0.0000
XZ= 0.0000 YZ= -0.0000 ZZ= 19.3994
Eigenvalues: 19.3994 24.6888 27.5490
19 H Isotropic = 22.9674 Anisotropy = 9.4136
XX= 29.2432 YX= 0.0000 ZX= 0.0000
XY= 0.0000 YY= 23.4719 ZY= 0.0000
XZ= 0.0000 YZ= -0.0000 ZZ= 16.1872
Eigenvalues: 16.1872 23.4719 29.2432
20 H Isotropic = 22.9674 Anisotropy = 9.4136
XX= 29.2432 YX= -0.0000 ZX= -0.0000
XY= -0.0000 YY= 23.4719 ZY= -0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 16.1872
Eigenvalues: 16.1872 23.4719 29.2432
21 H Isotropic = 23.3344 Anisotropy = 7.7286
XX= 28.4587 YX= 0.3133 ZX= 0.0000
XY= 0.4220 YY= 23.6700 ZY= 0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 17.8744
Eigenvalues: 17.8744 23.6419 28.4868
22 H Isotropic = 23.8791 Anisotropy = 5.5049
XX= 26.1201 YX= 1.2616 ZX= -0.0000
XY= 1.5986 YY= 26.1177 ZY= 0.0000
XZ= -0.0000 YZ= -0.0000 ZZ= 19.3994
Eigenvalues: 19.3994 24.6888 27.5490
23 H Isotropic = 23.8791 Anisotropy = 5.5049
XX= 26.1201 YX= -1.2616 ZX= -0.0000
XY= -1.5986 YY= 26.1177 ZY= -0.0000
XZ= -0.0000 YZ= -0.0000 ZZ= 19.3994
Eigenvalues: 19.3994 24.6888 27.5490
24 H Isotropic = 23.3344 Anisotropy = 7.7286
XX= 28.4587 YX= -0.3133 ZX= -0.0000
XY= -0.4220 YY= 23.6700 ZY= -0.0000
XZ= 0.0000 YZ= 0.0000 ZZ= 17.8744
Eigenvalues: 17.8744 23.6419 28.4868
25 Bq Isotropic = 0.1808 Anisotropy = 0.8553
XX= -0.1043 YX= -0.0000 ZX= 0.0000
XY= -0.0000 YY= -0.1044 ZY= 0.0000
XZ= 0.0000 YZ= -0.0000 ZZ= 0.7510
Eigenvalues: -0.1044 -0.1043 0.7510
26 Bq Isotropic = 0.2411 Anisotropy = 1.1313
XX= -0.1343 YX= -0.0000 ZX= 0.0000
XY= -0.0000 YY= -0.1378 ZY= -0.0000
XZ= 0.0000 YZ= -0.0000 ZZ= 0.9953
Eigenvalues: -0.1378 -0.1343 0.9953
27 Bq Isotropic = 0.3304 Anisotropy = 1.5343
XX= -0.1758 YX= -0.0000 ZX= 0.0000
XY= -0.0000 YY= -0.1863 ZY= -0.0000
XZ= 0.0000 YZ= -0.0000 ZZ= 1.3533
Eigenvalues: -0.1863 -0.1758 1.3533
28 Bq Isotropic = 0.4679 Anisotropy = 2.1425
XX= -0.2336 YX= -0.0000 ZX= -0.0000
XY= -0.0000 YY= -0.2588 ZY= -0.0000
XZ= 0.0000 YZ= -0.0000 ZZ= 1.8963
Eigenvalues: -0.2588 -0.2336 1.8963
29 Bq Isotropic = 0.6894 Anisotropy = 3.0968
XX= -0.3147 YX= -0.0000 ZX= -0.0000
XY= -0.0000 YY= -0.3710 ZY= -0.0000
XZ= 0.0000 YZ= -0.0000 ZZ= 2.7540
Eigenvalues: -0.3710 -0.3147 2.7540
30 Bq Isotropic = 1.0667 Anisotropy = 4.6655
XX= -0.4267 YX= -0.0000 ZX= 0.0000
XY= -0.0000 YY= -0.5501 ZY= -0.0000
XZ= 0.0000 YZ= -0.0000 ZZ= 4.1771
Eigenvalues: -0.5501 -0.4267 4.1771
31 Bq Isotropic = 1.7605 Anisotropy = 7.4020
XX= -0.5724 YX= -0.0000 ZX= 0.0000
XY= -0.0000 YY= -0.8413 ZY= -0.0000
XZ= 0.0000 YZ= -0.0000 ZZ= 6.6952
Eigenvalues: -0.8413 -0.5724 6.6952
32 Bq Isotropic = 3.2026 Anisotropy = 12.5660
XX= -0.7001 YX= -0.0000 ZX= 0.0000
XY= -0.0000 YY= -1.2721 ZY= -0.0000
XZ= 0.0000 YZ= -0.0000 ZZ= 11.5799
Eigenvalues: -1.2721 -0.7001 11.5799
33 Bq Isotropic = 6.8212 Anisotropy = 22.7211
XX= -0.2654 YX= -0.0000 ZX= 0.0000
XY= -0.0000 YY= -1.2395 ZY= -0.0000
XZ= -0.0000 YZ= -0.0000 ZZ= 21.9686
Eigenvalues: -1.2395 -0.2654 21.9686
34 Bq Isotropic = 13.6020 Anisotropy = 32.2527
XX= 2.7339 YX= -0.0000 ZX= 0.0000
XY= -0.0000 YY= 2.9683 ZY= -0.0000
XZ= -0.0000 YZ= -0.0000 ZZ= 35.1038
Eigenvalues: 2.7339 2.9683 35.1038
35 Bq Isotropic = 11.6438 Anisotropy = 9.0671
XX= 7.8758 YX= -0.0000 ZX= 0.0000
XY= -0.0000 YY= 9.3671 ZY= 0.0000
XZ= -0.0000 YZ= 0.0000 ZZ= 17.6885
Eigenvalues: 7.8758 9.3671 17.6885
36 Bq Isotropic = 13.6020 Anisotropy = 32.2527
XX= 2.7339 YX= -0.0000 ZX= -0.0000
XY= -0.0000 YY= 2.9683 ZY= 0.0000
XZ= -0.0000 YZ= 0.0000 ZZ= 35.1038
Eigenvalues: 2.7339 2.9683 35.1038
37 Bq Isotropic = 6.8212 Anisotropy = 22.7211
XX= -0.2654 YX= -0.0000 ZX= -0.0000
XY= -0.0000 YY= -1.2395 ZY= 0.0000
XZ= -0.0000 YZ= 0.0000 ZZ= 21.9686
Eigenvalues: -1.2395 -0.2654 21.9686
38 Bq Isotropic = 3.2026 Anisotropy = 12.5660
XX= -0.7001 YX= -0.0000 ZX= 0.0000
XY= -0.0000 YY= -1.2721 ZY= 0.0000
XZ= -0.0000 YZ= 0.0000 ZZ= 11.5799
Eigenvalues: -1.2721 -0.7001 11.5799
39 Bq Isotropic = 1.7605 Anisotropy = 7.4020
XX= -0.5724 YX= -0.0000 ZX= 0.0000
XY= -0.0000 YY= -0.8413 ZY= 0.0000
XZ= -0.0000 YZ= 0.0000 ZZ= 6.6952
Eigenvalues: -0.8413 -0.5724 6.6952
40 Bq Isotropic = 1.0667 Anisotropy = 4.6655
XX= -0.4267 YX= -0.0000 ZX= 0.0000
XY= -0.0000 YY= -0.5501 ZY= 0.0000
XZ= -0.0000 YZ= 0.0000 ZZ= 4.1771
Eigenvalues: -0.5501 -0.4267 4.1771
41 Bq Isotropic = 0.6894 Anisotropy = 3.0968
XX= -0.3147 YX= 0.0000 ZX= 0.0000
XY= -0.0000 YY= -0.3710 ZY= 0.0000
XZ= -0.0000 YZ= 0.0000 ZZ= 2.7540
Eigenvalues: -0.3710 -0.3147 2.7540
42 Bq Isotropic = 0.4679 Anisotropy = 2.1425
XX= -0.2336 YX= 0.0000 ZX= 0.0000
XY= -0.0000 YY= -0.2588 ZY= 0.0000
XZ= -0.0000 YZ= 0.0000 ZZ= 1.8963
Eigenvalues: -0.2588 -0.2336 1.8963
43 Bq Isotropic = 0.3304 Anisotropy = 1.5343
XX= -0.1758 YX= 0.0000 ZX= 0.0000
XY= -0.0000 YY= -0.1863 ZY= 0.0000
XZ= -0.0000 YZ= 0.0000 ZZ= 1.3533
Eigenvalues: -0.1863 -0.1758 1.3533
44 Bq Isotropic = 0.2411 Anisotropy = 1.1313
XX= -0.1343 YX= 0.0000 ZX= 0.0000
XY= -0.0000 YY= -0.1378 ZY= 0.0000
XZ= -0.0000 YZ= 0.0000 ZZ= 0.9953
Eigenvalues: -0.1378 -0.1343 0.9953
45 Bq Isotropic = 0.1808 Anisotropy = 0.8553
XX= -0.1043 YX= 0.0000 ZX= 0.0000
XY= -0.0000 YY= -0.1044 ZY= 0.0000
XZ= -0.0000 YZ= 0.0000 ZZ= 0.7510
Eigenvalues: -0.1044 -0.1043 0.7510
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.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -10.24931 -10.24929 -10.24907 -10.24900 -10.24282
Alpha occ. eigenvalues -- -10.24269 -10.24261 -10.24261 -10.24259 -10.24256
Alpha occ. eigenvalues -- -10.24203 -10.24203 -10.24185 -10.24185 -0.90511
Alpha occ. eigenvalues -- -0.87286 -0.82250 -0.80340 -0.77016 -0.75749
Alpha occ. eigenvalues -- -0.72038 -0.66263 -0.63380 -0.61800 -0.60670
Alpha occ. eigenvalues -- -0.55379 -0.54126 -0.52250 -0.48017 -0.47616
Alpha occ. eigenvalues -- -0.46564 -0.46422 -0.43976 -0.42914 -0.42509
Alpha occ. eigenvalues -- -0.42121 -0.40447 -0.39214 -0.38202 -0.36126
Alpha occ. eigenvalues -- -0.35146 -0.34059 -0.32239 -0.31712 -0.27433
Alpha occ. eigenvalues -- -0.25712 -0.21011
Alpha virt. eigenvalues -- -0.06740 -0.01778 0.00243 0.03725 0.06406
Alpha virt. eigenvalues -- 0.07522 0.07872 0.08475 0.11431 0.11443
Alpha virt. eigenvalues -- 0.13860 0.14137 0.15408 0.15733 0.16101
Alpha virt. eigenvalues -- 0.19861 0.21036 0.23184 0.26699 0.27119
Alpha virt. eigenvalues -- 0.28976 0.29240 0.30043 0.30240 0.31342
Alpha virt. eigenvalues -- 0.32095 0.34641 0.35786 0.36381 0.37686
Alpha virt. eigenvalues -- 0.39691 0.39717 0.40404 0.43314 0.43745
Alpha virt. eigenvalues -- 0.43954 0.45745 0.46198 0.46961 0.47732
Alpha virt. eigenvalues -- 0.48947 0.49167 0.50968 0.51058 0.51099
Alpha virt. eigenvalues -- 0.52196 0.52291 0.52815 0.53388 0.55754
Alpha virt. eigenvalues -- 0.58625 0.58897 0.59065 0.59787 0.64163
Alpha virt. eigenvalues -- 0.64749 0.65755 0.66109 0.66422 0.66865
Alpha virt. eigenvalues -- 0.66974 0.68073 0.69353 0.70345 0.70582
Alpha virt. eigenvalues -- 0.71667 0.71954 0.72366 0.74119 0.75155
Alpha virt. eigenvalues -- 0.77164 0.77526 0.79397 0.79990 0.80953
Alpha virt. eigenvalues -- 0.81688 0.82106 0.82369 0.83655 0.87366
Alpha virt. eigenvalues -- 0.89462 0.92580 0.93402 0.93596 1.06664
Alpha virt. eigenvalues -- 1.08077 1.13046 1.15253 1.15883 1.16499
Alpha virt. eigenvalues -- 1.18073 1.20632 1.23469 1.23798 1.23857
Alpha virt. eigenvalues -- 1.24032 1.25611 1.26714 1.27459 1.28947
Alpha virt. eigenvalues -- 1.29668 1.29719 1.30456 1.30733 1.31249
Alpha virt. eigenvalues -- 1.33745 1.34253 1.40866 1.50328 1.51378
Alpha virt. eigenvalues -- 1.54246 1.63932 1.64736 1.65236 1.67192
Alpha virt. eigenvalues -- 1.67517 1.68676 1.71197 1.72724 1.73061
Alpha virt. eigenvalues -- 1.73132 1.74980 1.75119 1.75387 1.76866
Alpha virt. eigenvalues -- 1.77774 1.77973 1.79074 1.80088 1.80700
Alpha virt. eigenvalues -- 1.81153 1.83537 1.83654 1.88685 1.91996
Alpha virt. eigenvalues -- 1.92288 1.95515 1.95833 1.97572 1.98103
Alpha virt. eigenvalues -- 1.99863 2.01027 2.03120 2.04742 2.05612
Alpha virt. eigenvalues -- 2.07244 2.11469 2.11758 2.11854 2.13274
Alpha virt. eigenvalues -- 2.13901 2.15421 2.17262 2.17371 2.18649
Alpha virt. eigenvalues -- 2.20106 2.23521 2.24060 2.26114 2.30083
Alpha virt. eigenvalues -- 2.31580 2.32553 2.34930 2.37885 2.40362
Alpha virt. eigenvalues -- 2.41402 2.41858 2.43472 2.44809 2.53618
Alpha virt. eigenvalues -- 2.54962 2.57368 2.60460 2.60645 2.61554
Alpha virt. eigenvalues -- 2.66558 2.67681 2.68526 2.69624 2.69935
Alpha virt. eigenvalues -- 2.73584 2.74678 2.76815 2.78377 2.79682
Alpha virt. eigenvalues -- 2.83975 2.92120 2.92121 2.92366 2.95426
Alpha virt. eigenvalues -- 3.04777 3.09562 3.11973 3.14968 3.17637
Alpha virt. eigenvalues -- 3.29795 3.46325 3.64634 3.66681
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.086527 0.359729 0.061071 -0.106697 -0.001274 0.316756
2 C 0.359729 5.064161 0.247811 0.061071 -0.108016 0.057477
3 C 0.061071 0.247811 5.064161 0.359729 0.057477 -0.108016
4 C -0.106697 0.061071 0.359729 5.086527 0.316756 -0.001274
5 C -0.001274 -0.108016 0.057477 0.316756 5.301634 0.173619
6 C 0.316756 0.057477 -0.108016 -0.001274 0.173619 5.301634
7 C -0.106538 0.015760 -0.000770 0.013584 -0.020627 0.353472
8 C 0.014585 -0.001187 0.000158 -0.000525 -0.090471 0.059809
9 C -0.000525 0.000158 -0.001187 0.014585 0.059809 -0.090471
10 C 0.013584 -0.000770 0.015760 -0.106538 0.353472 -0.020627
11 C -0.000403 0.000009 -0.000002 0.000064 -0.000525 0.014585
12 C 0.000009 0.000000 0.000000 -0.000002 0.000158 -0.001187
13 C -0.000002 0.000000 0.000000 0.000009 -0.001187 0.000158
14 C 0.000064 -0.000002 0.000009 -0.000403 0.014585 -0.000525
15 H -0.062291 0.441502 -0.068099 0.012956 -0.000893 0.013909
16 H 0.446294 -0.067363 0.013062 -0.001566 0.014247 -0.062425
17 H -0.001566 0.013062 -0.067363 0.446294 -0.062425 0.014247
18 H 0.012956 -0.068099 0.441502 -0.062291 0.013909 -0.000893
19 H -0.016971 0.000575 -0.000012 -0.000283 0.014806 -0.067337
20 H -0.000283 -0.000012 0.000575 -0.016971 -0.067337 0.014806
21 H -0.000025 -0.000000 -0.000000 -0.000000 -0.000024 0.000707
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32 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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34 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
35 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
36 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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39 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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41 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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44 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
45 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11 12
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2 C 0.015760 -0.001187 0.000158 -0.000770 0.000009 0.000000
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4 C 0.013584 -0.000525 0.014585 -0.106538 0.000064 -0.000002
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6 C 0.353472 0.059809 -0.090471 -0.020627 0.014585 -0.001187
7 C 5.212171 0.353472 -0.020627 -0.067463 -0.106538 0.015760
8 C 0.353472 5.301634 0.173619 -0.020627 0.316756 0.057477
9 C -0.020627 0.173619 5.301634 0.353472 -0.001274 -0.108016
10 C -0.067463 -0.020627 0.353472 5.212171 0.013584 -0.000770
11 C -0.106538 0.316756 -0.001274 0.013584 5.086527 0.359729
12 C 0.015760 0.057477 -0.108016 -0.000770 0.359729 5.064161
13 C -0.000770 -0.108016 0.057477 0.015760 0.061071 0.247811
14 C 0.013584 -0.001274 0.316756 -0.106538 -0.106697 0.061071
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20 H -0.001512 0.014806 -0.067337 0.447936 -0.000283 -0.000012
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22 H -0.000429 0.013909 -0.000893 0.000037 -0.062291 0.441502
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13 14 15 16 17 18
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5 C -0.001187 0.014585 -0.000893 0.014247 -0.062425 0.013909
6 C 0.000158 -0.000525 0.013909 -0.062425 0.014247 -0.000893
7 C -0.000770 0.013584 -0.000429 -0.019959 -0.000255 0.000037
8 C -0.108016 -0.001274 0.000009 0.000707 -0.000024 -0.000000
9 C 0.057477 0.316756 -0.000000 -0.000024 0.000707 0.000009
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12 C 0.247811 0.061071 0.000000 -0.000000 -0.000000 0.000000
13 C 5.064161 0.359729 0.000000 -0.000000 -0.000000 0.000000
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21 H 0.013062 -0.001566 -0.000000 0.000002 0.000000 0.000000
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19 20 21 22 23 24
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9 C 0.014806 -0.067337 0.014247 -0.000893 0.013909 -0.062425
10 C -0.001512 0.447936 -0.000255 0.000037 -0.000429 -0.019959
11 C -0.016971 -0.000283 0.446294 -0.062291 0.012956 -0.001566
12 C 0.000575 -0.000012 -0.067363 0.441502 -0.068099 0.013062
13 C -0.000012 0.000575 0.013062 -0.068099 0.441502 -0.067363
14 C -0.000283 -0.016971 -0.001566 0.012956 -0.062291 0.446294
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17 H 0.000010 0.006086 0.000000 0.000000 -0.000000 0.000002
18 H -0.000001 -0.000011 0.000000 0.000000 -0.000000 -0.000000
19 H 0.684096 0.000029 0.006086 -0.000011 -0.000001 0.000010
20 H 0.000029 0.684096 0.000010 -0.000001 -0.000011 0.006086
21 H 0.006086 0.000010 0.674988 -0.012284 -0.000278 0.000032
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24 H 0.000010 0.006086 0.000032 -0.000278 -0.012284 0.674988
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45 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25 26 27 28 29 30
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000