CBD/SF-TDDFT/M11/AVTZ/CBD_sf_td_M11_avtz.log
2021-03-02 16:40:19 +01:00

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Running Job 1 of 1 CBD_sf_td_M11_avtz.inp
qchem CBD_sf_td_M11_avtz.inp_38207.0 /mnt/beegfs/tmpdir/qchem38207/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_avtz.inp_38207.0 /mnt/beegfs/tmpdir/qchem38207/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Tue Mar 2 12:04:21 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38207//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-M11
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = M11
BASIS = aug-cc-pVTZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7824854600 0.6720800100 -0.0000000000
2 C -0.7824854600 0.6720800100 0.0000000000
3 C 0.7824854600 -0.6720800100 -0.0000000000
4 C -0.7824854600 -0.6720800100 0.0000000000
5 H 1.5422776500 1.4340412300 -0.0000000000
6 H -1.5422776500 1.4340412300 0.0000000000
7 H 1.5422776500 -1.4340412300 -0.0000000000
8 H -1.5422776500 -1.4340412300 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.83857161 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVTZ
There are 92 shells and 276 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.564971
C ( 3) 1.344160 2.062983
C ( 4) 2.062983 1.344160 1.564971
H ( 5) 1.076043 2.446448 2.238980 3.136920
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
H ( 7)
H ( 8) 3.084555
A cutoff of 1.0D-12 yielded 4260 shell pairs
There are 38516 function pairs ( 51904 Cartesian)
Smallest overlap matrix eigenvalue = 3.19E-06
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000022 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF
Correlation: 1.0000 M11
Using SG-3 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.8196153224 1.21e-02
2 -154.5538169145 9.38e-04
3 -154.5770945703 5.37e-04
4 -154.5873378756 1.03e-04
5 -154.5878140494 1.05e-05
6 -154.5878225255 2.53e-06
7 -154.5878229986 6.25e-07
8 -154.5878230582 1.26e-07
9 -154.5878230492 2.74e-08
10 -154.5878230342 1.02e-08
11 -154.5878230844 1.47e-08
12 -154.5878230625 3.79e-09
13 -154.5878230840 7.92e-09
14 -154.5878230617 4.75e-09
15 -154.5878230507 1.61e-09
16 -154.5878230731 3.43e-09
17 -154.5878230407 4.55e-09
18 -154.5878230812 2.02e-09
19 -154.5878230324 8.19e-09
20 -154.5878230491 3.75e-09
21 -154.5878230806 2.10e-09
22 -154.5878230685 1.18e-09
23 -154.5878230425 7.69e-09
24 -154.5878230698 2.34e-09
25 -154.5878230401 6.99e-09
26 -154.5878230898 3.55e-09
27 -154.5878230378 3.13e-09
28 -154.5878230625 1.91e-09
29 -154.5878230761 4.16e-09
30 -154.5878230558 1.41e-09
31 -154.5878230679 1.13e-09
32 -154.5878230387 2.69e-09
33 -154.5878230527 3.24e-09
34 -154.5878230650 1.09e-09
35 -154.5878230819 2.34e-09
36 -154.5878230497 1.56e-09
37 -154.5878230496 1.46e-09
38 -154.5878230685 1.12e-09
39 -154.5878230487 6.88e-09
40 -154.5878230520 3.99e-09
41 -154.5878230801 6.05e-09
42 -154.5878230606 1.87e-09
43 -154.5878230573 2.91e-09
44 -154.5878230597 4.38e-09
45 -154.5878230728 1.22e-09
46 -154.5878230482 4.46e-09
47 -154.5878230527 2.71e-09
48 -154.5878230849 6.08e-09
49 -154.5878230804 2.30e-09
50 -154.5878230588 3.79e-09
51 -154.5878230480 7.54e-09
52 -154.5878230758 2.97e-09
53 -154.5878230505 2.22e-09
54 -154.5878230661 1.07e-09
55 -154.5878230880 5.26e-09
56 -154.5878230683 7.28e-09
57 -154.5878230455 2.74e-09
58 -154.5878230258 6.74e-09
59 -154.5878230584 3.73e-09
60 -154.5878230557 9.59e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1347.43s wall 1348.00s
<S^2> = 2.004946522
SCF energy in the final basis set = -154.5878230557
Total energy in the final basis set = -154.5878230557
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 8 0.003704 0.000814
2 0 8 0.001312 0.000464
3 0 8 0.002929 0.001396
4 0 8 0.001347 0.000518
5 0 8 0.000231 0.000112
6 3 5 0.000058 0.000027
7 6 2 0.000025 0.000019
8 7 1 0.000012 0.000008
9 7 1 0.000006 0.000002
10 8 0 0.000005 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.5789
Total energy for state 1: -154.64584649 au
<S**2> : 0.0255
S( 2) --> S( 1) amplitude = 0.9522 alpha
S( 2) --> V( 7) amplitude = 0.2334 alpha
Excited state 2: excitation energy (eV) = -0.0198
Total energy for state 2: -154.58855250 au
<S**2> : 2.0112
S( 1) --> S( 1) amplitude = -0.6751 alpha
S( 1) --> V( 7) amplitude = -0.1769 alpha
S( 2) --> V( 3) amplitude = 0.4953 alpha
S( 2) --> V( 12) amplitude = -0.5061 alpha
Excited state 3: excitation energy (eV) = 1.0721
Total energy for state 3: -154.54842255 au
<S**2> : 0.0231
S( 1) --> S( 1) amplitude = -0.6900 alpha
S( 1) --> V( 7) amplitude = -0.1625 alpha
S( 2) --> V( 3) amplitude = -0.5338 alpha
S( 2) --> V( 12) amplitude = 0.4540 alpha
Excited state 4: excitation energy (eV) = 2.4073
Total energy for state 4: -154.49935537 au
<S**2> : 1.0079
S( 2) --> S( 2) amplitude = 0.9596 alpha
S( 2) --> V( 16) amplitude = 0.2420 alpha
Excited state 5: excitation energy (eV) = 2.7212
Total energy for state 5: -154.48782258 au
<S**2> : 0.0447
S( 1) --> V( 3) amplitude = -0.6963 alpha
S( 1) --> V( 12) amplitude = 0.6777 alpha
S( 2) --> S( 1) amplitude = -0.1784 alpha
Excited state 6: excitation energy (eV) = 2.8211
Total energy for state 6: -154.48415012 au
<S**2> : 1.0094
S( 2) --> V( 1) amplitude = 0.9521 alpha
S( 2) --> V( 10) amplitude = -0.1999 alpha
S( 2) --> V( 13) amplitude = -0.1828 alpha
Excited state 7: excitation energy (eV) = 2.9724
Total energy for state 7: -154.47859014 au
<S**2> : 1.0070
S( 2) --> V( 2) amplitude = 0.9326 alpha
S( 2) --> V( 11) amplitude = -0.2222 alpha
S( 2) --> V( 14) amplitude = -0.2021 alpha
Excited state 8: excitation energy (eV) = 3.0847
Total energy for state 8: -154.47446396 au
<S**2> : 1.0072
S( 2) --> V( 5) amplitude = 0.9949 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 793.06s
System time 0.00s
Wall time 794.48s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.451 -10.451 -10.450 -10.450 -1.032 -0.825 -0.751 -0.652
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.645 -0.515 -0.515 -0.511 -0.426 -0.325 -0.240
2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
-0.001 0.006 0.008 0.023 0.057 0.062 0.074 0.075
5 Ag 4 B3u 4 B2u 3 B1g 6 Ag 2 B1u 5 B3u 2 B2g
0.076 0.078 0.081 0.086 0.103 0.103 0.104 0.118
7 Ag 5 B2u 2 B3g 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
0.124 0.137 0.169 0.187 0.191 0.213 0.239 0.239
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
0.241 0.256 0.260 0.283 0.284 0.284 0.288 0.295
3 B1u 7 B1g 10 Ag 11 Ag 9 B3u 3 B2g 3 B3g 9 B2u
0.313 0.316 0.322 0.345 0.351 0.352 0.353 0.354
8 B1g 4 B1u 10 B3u 12 Ag 4 B3g 3 Au 4 B2g 10 B2u
0.367 0.384 0.403 0.413 0.420 0.423 0.430 0.437
11 B3u 13 Ag 9 B1g 12 B3u 14 Ag 11 B2u 4 Au 12 B2u
0.446 0.448 0.448 0.450 0.488 0.493 0.508 0.517
5 B1u 10 B1g 13 B3u 13 B2u 6 B1u 5 Au 11 B1g 5 B2g
0.528 0.531 0.564 0.564 0.622 0.632 0.636 0.647
12 B1g 5 B3g 14 B3u 13 B1g 15 Ag 16 Ag 14 B2u 14 B1g
0.654 0.666 0.668 0.683 0.719 0.735 0.749 0.790
15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
0.798 0.809 0.811 0.840 0.840 0.847 0.848 0.854
15 B1g 8 B1u 16 B2u 18 Ag 7 B3g 17 B3u 7 B2g 17 B2u
0.870 0.882 0.921 0.925 0.930 0.935 0.936 0.944
16 B1g 19 Ag 8 B2g 20 Ag 9 B1u 8 B3g 18 B3u 18 B2u
0.950 1.003 1.005 1.010 1.020 1.028 1.043 1.063
17 B1g 19 B2u 19 B3u 21 Ag 10 B1u 7 Au 22 Ag 20 B2u
1.072 1.080 1.084 1.114 1.121 1.137 1.148 1.149
18 B1g 20 B3u 8 Au 9 B2g 9 B3g 19 B1g 21 B3u 10 B2g
1.152 1.166 1.209 1.242 1.263 1.267 1.289 1.306
10 B3g 21 B2u 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag
1.309 1.334 1.360 1.398 1.400 1.415 1.425 1.436
9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B3g
1.446 1.522 1.544 1.569 1.573 1.583 1.622 1.645
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
1.647 1.671 1.687 1.698 1.720 1.727 1.753 1.780
25 B3u 12 B2g 27 Ag 23 B1g 14 B1u 12 B3g 24 B1g 26 B3u
1.802 1.806 1.811 1.820 1.872 1.882 1.904 1.905
13 B2g 25 B1g 13 B3g 26 B2u 27 B3u 28 Ag 26 B1g 27 B2u
1.922 1.990 2.009 2.055 2.058 2.092 2.148 2.173
12 Au 14 B2g 29 Ag 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
2.193 2.195 2.221 2.265 2.388 2.499 2.523 2.601
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
2.718 2.740 2.781 2.809 2.861 2.892 2.923 2.950
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
2.952 2.959 3.001 3.044 3.044 3.075 3.081 3.177
31 B3u 33 Ag 15 Au 31 B2u 18 B1u 32 B3u 34 Ag 16 B2g
3.210 3.237 3.255 3.260 3.266 3.307 3.308 3.309
32 B2u 31 B1g 16 B3g 19 B1u 35 Ag 17 B3g 33 B3u 36 Ag
3.358 3.385 3.396 3.442 3.492 3.502 3.503 3.524
33 B2u 17 B2g 20 B1u 18 B2g 37 Ag 34 B2u 32 B1g 34 B3u
3.529 3.578 3.593 3.594 3.649 3.676 3.708 3.712
18 B3g 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 35 B2u 17 Au
3.743 3.758 3.768 3.779 3.793 3.801 3.895 3.911
36 B3u 19 B3g 36 B2u 39 Ag 20 B2g 34 B1g 37 B3u 35 B1g
3.917 3.925 3.951 3.971 4.002 4.039 4.062 4.084
20 B3g 40 Ag 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u
4.170 4.195 4.278 4.304 4.307 4.311 4.327 4.357
36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u
4.383 4.484 4.553 4.579 4.616 4.740 4.743 4.744
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 21 Au 42 Ag 22 B3g
4.774 4.783 4.856 4.863 4.880 4.959 5.054 5.144
39 B1g 23 B1u 41 B3u 22 Au 41 B2u 40 B1g 43 Ag 42 B3u
5.169 5.216 5.349 5.374 5.412 5.417 5.471 5.703
23 B2g 23 B3g 41 B1g 42 B2u 42 B1g 44 Ag 43 B2u 43 B3u
5.769 5.776 5.834 5.996 6.017 6.496 6.581 6.688
44 B3u 45 Ag 23 Au 44 B2u 43 B1g 45 B3u 44 B1g 45 B2u
7.421 14.048 16.225 16.662 16.688
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
Beta MOs, Unrestricted
-- Occupied --
-10.442 -10.442 -10.441 -10.441 -1.007 -0.792 -0.722 -0.639
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.626 -0.499 -0.495 -0.425 -0.412
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.034 -0.025 -0.015 -0.009 0.008 0.011 0.022 0.034
1 B2g 5 Ag 4 B2u 4 B3u 1 B3g 3 B1g 2 B1u 6 Ag
0.044 0.054 0.056 0.060 0.062 0.064 0.092 0.092
2 B2g 7 Ag 1 Au 5 B2u 5 B3u 2 B3g 6 B2u 6 B3u
0.095 0.100 0.110 0.135 0.145 0.192 0.200 0.205
4 B1g 8 Ag 5 B1g 7 B3u 7 B2u 8 B3u 2 Au 9 Ag
0.212 0.223 0.229 0.239 0.250 0.267 0.267 0.276
6 B1g 3 B1u 8 B2u 7 B1g 10 Ag 3 B2g 3 B3g 9 B3u
0.281 0.288 0.308 0.309 0.321 0.332 0.336 0.338
11 Ag 9 B2u 4 B1u 8 B1g 10 B3u 4 B3g 4 B2g 12 Ag
0.347 0.347 0.358 0.375 0.399 0.404 0.406 0.412
10 B2u 3 Au 11 B3u 13 Ag 4 Au 9 B1g 12 B3u 11 B2u
0.413 0.435 0.437 0.438 0.442 0.447 0.464 0.494
14 Ag 12 B2u 13 B2u 13 B3u 10 B1g 5 B1u 5 Au 11 B1g
0.498 0.513 0.517 0.525 0.536 0.551 0.620 0.622
6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 14 B2u
0.624 0.627 0.640 0.652 0.668 0.689 0.711 0.726
14 B1g 16 Ag 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
0.753 0.789 0.798 0.800 0.820 0.832 0.841 0.842
6 Au 15 B1g 7 B1u 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g
0.845 0.850 0.861 0.880 0.923 0.929 0.934 0.936
18 Ag 17 B2u 16 B1g 19 Ag 8 B2g 20 Ag 8 B3g 9 B1u
0.941 0.943 0.946 1.007 1.010 1.011 1.019 1.035
18 B3u 18 B2u 17 B1g 19 B2u 19 B3u 21 Ag 10 B1u 7 Au
1.041 1.055 1.067 1.074 1.080 1.122 1.129 1.132
22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 19 B1g 9 B3g
1.144 1.157 1.159 1.162 1.203 1.254 1.256 1.264
21 B3u 10 B2g 21 B2u 10 B3g 20 B1g 11 B1u 21 B1g 23 Ag
1.290 1.309 1.315 1.334 1.353 1.401 1.404 1.414
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u
1.435 1.463 1.474 1.510 1.553 1.579 1.588 1.596
12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 26 Ag 13 B1u 24 B2u
1.643 1.652 1.663 1.686 1.687 1.713 1.741 1.751
11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
1.756 1.773 1.807 1.819 1.828 1.835 1.867 1.877
24 B1g 26 B3u 25 B1g 26 B2u 13 B2g 13 B3g 28 Ag 27 B3u
1.911 1.911 1.932 2.006 2.010 2.051 2.074 2.080
26 B1g 27 B2u 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u
2.175 2.176 2.189 2.225 2.232 2.264 2.400 2.527
29 B2u 13 Au 27 B1g 28 B1g 14 Au 29 B3u 30 Ag 30 B2u
2.557 2.600 2.722 2.745 2.774 2.867 2.878 2.917
15 B1u 29 B1g 31 Ag 30 B3u 30 B1g 32 Ag 15 B2g 31 B3u
2.920 2.946 2.976 2.985 3.016 3.045 3.058 3.092
16 B1u 17 B1u 33 Ag 15 B3g 31 B2u 15 Au 18 B1u 32 B3u
3.096 3.179 3.213 3.216 3.227 3.268 3.274 3.280
34 Ag 16 B2g 31 B1g 32 B2u 35 Ag 19 B1u 36 Ag 16 B3g
3.299 3.313 3.371 3.378 3.406 3.463 3.476 3.478
17 B3g 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 37 Ag 32 B1g
3.502 3.517 3.551 3.594 3.603 3.614 3.671 3.677
34 B2u 34 B3u 18 B3g 19 B2g 33 B1g 35 B3u 38 Ag 16 Au
3.683 3.702 3.740 3.752 3.795 3.806 3.819 3.844
35 B2u 17 Au 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g
3.853 3.879 3.923 3.929 3.936 3.950 4.042 4.043
37 B3u 40 Ag 38 B3u 20 B3g 37 B2u 35 B1g 18 Au 21 B1u
4.069 4.078 4.163 4.183 4.272 4.275 4.293 4.324
38 B2u 19 Au 39 B3u 36 B1g 39 B2u 40 B3u 37 B1g 40 B2u
4.348 4.357 4.366 4.474 4.526 4.576 4.593 4.710
21 B2g 38 B1g 20 Au 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
4.716 4.725 4.755 4.762 4.818 4.825 4.891 4.898
39 B1g 21 Au 22 B3g 23 B1u 41 B3u 41 B2u 40 B1g 22 Au
5.007 5.097 5.161 5.213 5.285 5.302 5.334 5.344
43 Ag 42 B3u 23 B2g 23 B3g 42 B2u 41 B1g 44 Ag 42 B1g
5.412 5.608 5.636 5.691 5.850 5.893 5.906 6.326
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 43 B1g 44 B2u 45 B3u
6.506 6.511 7.280 14.031 16.201 16.623 16.664
44 B1g 45 B2u 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.117249 0.560862
2 C 0.117249 0.560862
3 C 0.117249 0.560862
4 C 0.117249 0.560862
5 H -0.117249 -0.060862
6 H -0.117249 -0.060862
7 H -0.117249 -0.060862
8 H -0.117249 -0.060862
--------------------------------------------------------
Sum of atomic charges = -0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
-0.0000
Dipole Moment (Debye)
X 0.0000 Y -0.0000 Z -0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -20.5518 XY -0.0000 YY -22.4331
XZ 0.0000 YZ 0.0000 ZZ -27.3637
Octopole Moments (Debye-Ang^2)
XXX -0.0000 XXY -0.0000 XYY 0.0000
YYY -0.0000 XXZ 0.0000 XYZ -0.0000
YYZ -0.0000 XZZ -0.0000 YZZ -0.0000
ZZZ -0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -133.7967 XXXY -0.0000 XXYY -31.7905
XYYY -0.0000 YYYY -116.1815 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -32.5414 XYZZ -0.0000 YYZZ -29.8034
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -34.6330
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar212:40:052021TueMar212:40:052021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@
Total job time: 2143.29s(wall), 2141.01s(cpu)
Tue Mar 2 12:40:05 2021
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