CBD/SF-CIS/AVDZ/CBD_sf_cis_avdz.log

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2021-01-25 17:35:21 +01:00
Running Job 1 of 1 AVDZ/CBD_sf_cis_6_31G_d.inp
qchem AVDZ/CBD_sf_cis_6_31G_d.inp_21657.0 /mnt/beegfs/tmpdir/qchem21657/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_cis_6_31G_d.inp_21657.0 /mnt/beegfs/tmpdir/qchem21657/
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 Sat Jan 23 18:53:31 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem21657//
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-CIS
$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 = HF
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
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-pVDZ
There are 56 shells and 128 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 1596 shell pairs
There are 8396 function pairs ( 9496 Cartesian)
Smallest overlap matrix eigenvalue = 1.04E-05
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
-----------------------------------------------------------------------
Hartree-Fock
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.1272444610 2.75e-02
2 -153.5858978634 1.86e-03
3 -153.6286839832 4.87e-04
4 -153.6322968723 1.29e-04
5 -153.6324879949 4.28e-05
6 -153.6325264889 1.94e-05
7 -153.6325378066 6.36e-06
8 -153.6325391740 1.13e-06
9 -153.6325392124 2.55e-07
10 -153.6325392141 6.10e-08
11 -153.6325392203 1.46e-08
12 -153.6325392165 2.66e-09
13 -153.6325392186 5.60e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 5.56s wall 6.00s
<S^2> = 2.017753802
SCF energy in the final basis set = -153.6325392186
Total energy in the final basis set = -153.6325392186
Spin-flip UCIS calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 20 0.018273 0.002269
2 0 20 0.011401 0.001675
3 0 20 0.004792 0.001012
4 0 20 0.002257 0.000537
5 0 20 0.001794 0.000778
6 5 15 0.001700 0.001090
7 7 13 0.000734 0.000444
8 10 10 0.000240 0.000140
9 17 3 0.000078 0.000047
10 17 3 0.000025 0.000013
11 19 1 0.000010 0.000002
12 20 0 0.000008 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.3031
Total energy for state 1: -153.68042752 au
<S**2> : 0.0829
S( 1) --> V( 4) amplitude = -0.2069 alpha
S( 1) --> V( 17) amplitude = -0.1854 alpha
S( 2) --> V( 2) amplitude = 0.8823 alpha
S( 2) --> V( 12) amplitude = 0.3157 alpha
Excited state 2: excitation energy (eV) = 0.1842
Total energy for state 2: -153.62577160 au
<S**2> : 2.0497
S( 1) --> V( 2) amplitude = 0.6433 alpha
S( 1) --> V( 12) amplitude = 0.2514 alpha
S( 2) --> V( 4) amplitude = -0.5744 alpha
S( 2) --> V( 17) amplitude = -0.4124 alpha
Excited state 3: excitation energy (eV) = 2.4177
Total energy for state 3: -153.54369109 au
<S**2> : 0.0549
S( 1) --> V( 2) amplitude = 0.6695 alpha
S( 1) --> V( 12) amplitude = 0.2194 alpha
S( 2) --> V( 4) amplitude = 0.6261 alpha
S( 2) --> V( 17) amplitude = 0.3128 alpha
Excited state 4: excitation energy (eV) = 3.8600
Total energy for state 4: -153.49068554 au
<S**2> : 1.0225
S( 2) --> S( 1) amplitude = 0.9323 alpha
S( 2) --> V( 15) amplitude = 0.3327 alpha
Excited state 5: excitation energy (eV) = 4.0452
Total energy for state 5: -153.48388138 au
<S**2> : 0.0946
S( 1) --> V( 4) amplitude = -0.7718 alpha
S( 1) --> V( 17) amplitude = -0.5041 alpha
S( 2) --> V( 2) amplitude = -0.3356 alpha
Excited state 6: excitation energy (eV) = 4.2438
Total energy for state 6: -153.47658067 au
<S**2> : 1.0252
S( 2) --> S( 2) amplitude = 0.8414 alpha
S( 2) --> V( 7) amplitude = -0.3823 alpha
S( 2) --> V( 13) amplitude = 0.1986 alpha
S( 2) --> V( 20) amplitude = 0.2327 alpha
Excited state 7: excitation energy (eV) = 4.3408
Total energy for state 7: -153.47301633 au
<S**2> : 1.0242
S( 2) --> V( 1) amplitude = 0.9056 alpha
S( 2) --> V( 8) amplitude = -0.3366 alpha
S( 2) --> V( 14) amplitude = 0.1929 alpha
Excited state 8: excitation energy (eV) = 4.8231
Total energy for state 8: -153.45529267 au
<S**2> : 1.0250
D( 11) --> V( 2) amplitude = 0.5754
D( 11) --> V( 12) amplitude = 0.2367
S( 2) --> V( 10) amplitude = 0.4255 alpha
S( 2) --> V( 22) amplitude = -0.5856 alpha
S( 2) --> V( 37) amplitude = -0.1859 alpha
Excited state 9: excitation energy (eV) = 4.9648
Total energy for state 9: -153.45008800 au
<S**2> : 1.0215
S( 2) --> V( 6) amplitude = 0.9800 alpha
Excited state 10: excitation energy (eV) = 5.0202
Total energy for state 10: -153.44805098 au
<S**2> : 1.0477
D( 13) --> V( 2) amplitude = 0.8411
D( 13) --> V( 12) amplitude = 0.2966
S( 2) --> S( 2) amplitude = -0.2804 alpha
S( 2) --> V( 20) amplitude = 0.2179 alpha
Excited state 11: excitation energy (eV) = 5.1017
Total energy for state 11: -153.44505501 au
<S**2> : 1.0242
S( 2) --> V( 3) amplitude = 0.9072 alpha
S( 2) --> V( 11) amplitude = 0.3594 alpha
Excited state 12: excitation energy (eV) = 5.3000
Total energy for state 12: -153.43776800 au
<S**2> : 1.0234
S( 2) --> S( 1) amplitude = -0.1689 alpha
S( 2) --> V( 9) amplitude = 0.8948 alpha
S( 2) --> V( 15) amplitude = 0.2899 alpha
S( 2) --> V( 21) amplitude = -0.2006 alpha
Excited state 13: excitation energy (eV) = 5.7033
Total energy for state 13: -153.42294688 au
<S**2> : 1.0232
S( 2) --> V( 5) amplitude = 0.9813 alpha
Excited state 14: excitation energy (eV) = 5.7683
Total energy for state 14: -153.42055957 au
<S**2> : 1.0286
D( 13) --> V( 2) amplitude = 0.3331
S( 2) --> S( 2) amplitude = 0.3874 alpha
S( 2) --> V( 7) amplitude = 0.6627 alpha
S( 2) --> V( 20) amplitude = -0.4852 alpha
Excited state 15: excitation energy (eV) = 6.3775
Total energy for state 15: -153.39816880 au
<S**2> : 1.0235
S( 2) --> V( 1) amplitude = 0.3598 alpha
S( 2) --> V( 8) amplitude = 0.8873 alpha
S( 2) --> V( 19) amplitude = -0.1735 alpha
S( 2) --> V( 24) amplitude = -0.1868 alpha
Excited state 16: excitation energy (eV) = 6.4176
Total energy for state 16: -153.39669826 au
<S**2> : 0.9990
S( 1) --> V( 4) amplitude = 0.1657 alpha
S( 2) --> V( 2) amplitude = -0.3091 alpha
S( 2) --> V( 12) amplitude = 0.9281 alpha
Excited state 17: excitation energy (eV) = 6.5491
Total energy for state 17: -153.39186473 au
<S**2> : 1.0336
D( 12) --> V( 2) amplitude = -0.1822
S( 1) --> S( 1) amplitude = 0.8409 alpha
S( 1) --> V( 15) amplitude = 0.3188 alpha
S( 2) --> V( 3) amplitude = 0.2460 alpha
S( 2) --> V( 11) amplitude = -0.2109 alpha
Excited state 18: excitation energy (eV) = 6.5918
Total energy for state 18: -153.39029357 au
<S**2> : 1.0144
S( 2) --> V( 4) amplitude = 0.5206 alpha
S( 2) --> V( 17) amplitude = -0.8272 alpha
Excited state 19: excitation energy (eV) = 6.7253
Total energy for state 19: -153.38538733 au
<S**2> : 1.0711
D( 12) --> V( 2) amplitude = 0.8567
D( 12) --> V( 12) amplitude = 0.3248
D( 13) --> V( 22) amplitude = 0.1659
S( 1) --> S( 1) amplitude = 0.2467 alpha
Excited state 20: excitation energy (eV) = 6.8176
Total energy for state 20: -153.38199764 au
<S**2> : 1.0352
D( 10) --> V( 2) amplitude = -0.1607
D( 13) --> V( 4) amplitude = -0.2325
D( 13) --> V( 17) amplitude = -0.1563
S( 1) --> S( 2) amplitude = 0.7352 alpha
S( 1) --> V( 7) amplitude = -0.3988 alpha
S( 1) --> V( 13) amplitude = 0.1809 alpha
S( 1) --> V( 20) amplitude = 0.2131 alpha
S( 2) --> V( 14) amplitude = 0.2402 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 33.95s
System time 0.00s
Wall time 39.39s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
4.434
23 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.693 -0.556 -0.534 -0.453 -0.382
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
3.601 3.663 4.444
23 B3u 23 B2u 23 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.205349 0.579517
2 C 0.205349 0.579517
3 C 0.205349 0.579517
4 C 0.205349 0.579517
5 H -0.205349 -0.079517
6 H -0.205349 -0.079517
7 H -0.205349 -0.079517
8 H -0.205349 -0.079517
--------------------------------------------------------
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 -20.7234 XY 0.0000 YY -22.7866
XZ 0.0000 YZ 0.0000 ZZ -28.1376
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 -134.1328 XXXY 0.0000 XXYY -32.2292
XYYY 0.0000 YYYY -117.2622 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -33.1365 XYZZ 0.0000 YYZZ -30.7357
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SatJan2318:54:162021SatJan2318:54:162021\0\\#,HF,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\\HF=-153.632539\\@
Total job time: 45.43s(wall), 39.64s(cpu)
Sat Jan 23 18:54:16 2021
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