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CBD/SF-CIS/AVQZ/CBD_sf_cis_avqz.log
EnzoMonino dc79358c1e input and output
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Running Job 1 of 1 AVQZ/CBD_sf_cis_6_31G_d.inp
qchem AVQZ/CBD_sf_cis_6_31G_d.inp_22621.0 /mnt/beegfs/tmpdir/qchem22621/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_6_31G_d.inp_22621.0 /mnt/beegfs/tmpdir/qchem22621/
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 19:14:14 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem22621//
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 -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = HF
BASIS = aug-cc-pVQZ
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 1.4786832100 1.2700471500 -0.0000000000
2 C -1.4786832100 1.2700471500 0.0000000000
3 C 1.4786832100 -1.2700471500 -0.0000000000
4 C -1.4786832100 -1.2700471500 0.0000000000
5 H 2.9144823700 2.7099451800 -0.0000000000
6 H -2.9144823700 2.7099451800 0.0000000000
7 H 2.9144823700 -2.7099451800 -0.0000000000
8 H -2.9144823700 -2.7099451800 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 52.30311973 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 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) 2.957366
C ( 3) 2.540094 3.898473
C ( 4) 3.898473 2.540094 2.957366
H ( 5) 2.033427 4.623117 4.231059 5.927921
H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
H ( 7)
H ( 8) 5.828965
A cutoff of 1.0D-12 yielded 7720 shell pairs
There are 105568 function pairs ( 171016 Cartesian)
Smallest overlap matrix eigenvalue = 3.74E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000080 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 -150.8548341102 7.43e-04
2 -152.0859868626 9.72e-04
3 -152.3243296108 2.94e-04
4 -152.3454819503 1.09e-04
5 -152.3507509608 4.48e-05
6 -152.3528158437 4.68e-05
7 -152.3512403585 3.71e-05
8 -152.3495755736 8.38e-06
9 -152.3496413102 4.59e-06
10 -152.3496666223 3.47e-06
11 -152.3496942174 2.35e-06
12 -152.3497114272 1.71e-06
13 -152.3497232879 1.12e-06
14 -152.3497303140 4.62e-07
15 -152.3497310785 3.05e-07
16 -152.3497313658 1.82e-07
17 -152.3497314970 4.90e-08
18 -152.3497315012 2.04e-08
19 -152.3497315018 8.42e-09
20 -152.3497315020 3.00e-09
21 -152.3497315020 1.22e-09
22 -152.3497315021 4.46e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1306.85s wall 1307.00s
<S^2> = 2.022295934
SCF energy in the final basis set = -152.3497315021
Total energy in the final basis set = -152.3497315021
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 0.014009 0.000925
2 0 20 0.005628 0.000567
3 0 20 0.004619 0.001199
4 0 20 0.005086 0.000696
5 0 20 0.002954 0.000589
6 1 19 0.000634 0.000121
7 3 17 0.000149 0.000026
8 11 9 0.000031 0.000006
9 20 0 0.000007 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.1729
Total energy for state 1: -152.39283584 au
<S**2> : 1.9433
S( 2) --> S( 1) amplitude = 0.9401 alpha
S( 2) --> V( 3) amplitude = -0.1590 alpha
Excited state 2: excitation energy (eV) = -0.0004
Total energy for state 2: -152.34974635 au
<S**2> : 0.3274
D( 12) --> V( 4) amplitude = -0.5246
D( 12) --> V( 18) amplitude = -0.1915
S( 1) --> V( 1) amplitude = 0.6801 alpha
S( 1) --> V( 17) amplitude = -0.2358 alpha
S( 2) --> S( 1) amplitude = 0.2257 alpha
Excited state 3: excitation energy (eV) = 0.0055
Total energy for state 3: -152.34952790 au
<S**2> : 1.9676
D( 9) --> V( 2) amplitude = 0.1763
D( 12) --> V( 1) amplitude = 0.6051
D( 12) --> V( 17) amplitude = -0.2180
S( 1) --> V( 4) amplitude = -0.6056 alpha
S( 1) --> V( 18) amplitude = -0.2168 alpha
Excited state 4: excitation energy (eV) = 0.0560
Total energy for state 4: -152.34767363 au
<S**2> : 1.9637
D( 9) --> V( 12) amplitude = 0.2055
D( 10) --> V( 13) amplitude = -0.2420
D( 11) --> V( 2) amplitude = -0.3862
D( 13) --> S( 1) amplitude = 0.2726
D( 13) --> V( 3) amplitude = 0.2946
D( 13) --> V( 9) amplitude = 0.2002
S( 2) --> S( 2) amplitude = 0.5752 alpha
Excited state 5: excitation energy (eV) = 0.1577
Total energy for state 5: -152.34393611 au
<S**2> : 1.9895
D( 9) --> V( 6) amplitude = -0.2137
D( 9) --> V( 13) amplitude = 0.2569
D( 10) --> S( 2) amplitude = -0.2702
D( 10) --> V( 12) amplitude = -0.2690
D( 11) --> S( 1) amplitude = 0.1991
D( 11) --> V( 3) amplitude = 0.3787
D( 11) --> V( 9) amplitude = 0.2451
D( 13) --> V( 2) amplitude = -0.5584
D( 13) --> V( 8) amplitude = -0.2090
Excited state 6: excitation energy (eV) = 0.2275
Total energy for state 6: -152.34137174 au
<S**2> : 1.0316
D( 12) --> V( 6) amplitude = 0.2207
D( 12) --> V( 10) amplitude = 0.4169
D( 12) --> V( 13) amplitude = 0.1645
S( 1) --> S( 2) amplitude = 0.7816 alpha
S( 1) --> V( 7) amplitude = 0.2391 alpha
S( 1) --> V( 16) amplitude = 0.1694 alpha
Excited state 7: excitation energy (eV) = 0.2562
Total energy for state 7: -152.34031736 au
<S**2> : 1.0271
S( 1) --> S( 1) amplitude = 0.9541 alpha
S( 2) --> V( 1) amplitude = -0.1988 alpha
Excited state 8: excitation energy (eV) = 0.4307
Total energy for state 8: -152.33390289 au
<S**2> : 1.8024
D( 9) --> V( 3) amplitude = 0.3207
D( 9) --> V( 9) amplitude = 0.2011
D( 10) --> V( 2) amplitude = 0.4282
D( 10) --> V( 8) amplitude = 0.1637
D( 11) --> V( 6) amplitude = -0.2633
D( 11) --> V( 13) amplitude = 0.2532
D( 12) --> V( 4) amplitude = 0.1865
D( 13) --> S( 2) amplitude = 0.4350
D( 13) --> V( 12) amplitude = 0.2942
S( 1) --> V( 1) amplitude = -0.2461 alpha
Excited state 9: excitation energy (eV) = 0.4493
Total energy for state 9: -152.33322109 au
<S**2> : 2.0068
D( 9) --> S( 2) amplitude = -0.2278
D( 9) --> V( 12) amplitude = -0.1577
D( 10) --> V( 6) amplitude = -0.1830
D( 11) --> V( 2) amplitude = 0.3313
D( 13) --> V( 3) amplitude = -0.2837
D( 13) --> V( 9) amplitude = -0.1795
S( 2) --> S( 2) amplitude = 0.6901 alpha
S( 2) --> V( 7) amplitude = 0.2094 alpha
Excited state 10: excitation energy (eV) = 0.4587
Total energy for state 10: -152.33287393 au
<S**2> : 1.0404
D( 12) --> S( 2) amplitude = 0.7116
D( 12) --> V( 7) amplitude = 0.2239
D( 12) --> V( 16) amplitude = 0.1610
S( 1) --> V( 6) amplitude = 0.2636 alpha
S( 1) --> V( 10) amplitude = 0.4949 alpha
S( 1) --> V( 13) amplitude = 0.1946 alpha
Excited state 11: excitation energy (eV) = 0.5396
Total energy for state 11: -152.32990164 au
<S**2> : 2.1050
D( 9) --> V( 2) amplitude = 0.4027
D( 9) --> V( 8) amplitude = 0.1545
D( 10) --> V( 3) amplitude = 0.3383
D( 10) --> V( 9) amplitude = 0.2136
D( 11) --> S( 2) amplitude = -0.3712
D( 11) --> V( 12) amplitude = -0.2752
D( 12) --> V( 1) amplitude = -0.2564
D( 13) --> V( 6) amplitude = 0.2856
D( 13) --> V( 13) amplitude = -0.2771
S( 1) --> V( 4) amplitude = 0.2568 alpha
Excited state 12: excitation energy (eV) = 0.9186
Total energy for state 12: -152.31597268 au
<S**2> : 1.0302
D( 12) --> S( 1) amplitude = 0.9504
S( 2) --> V( 4) amplitude = 0.1909 alpha
Excited state 13: excitation energy (eV) = 1.0498
Total energy for state 13: -152.31115200 au
<S**2> : 1.1380
D( 12) --> V( 11) amplitude = -0.5325
D( 12) --> V( 21) amplitude = 0.2312
S( 1) --> V( 5) amplitude = 0.6580 alpha
S( 1) --> V( 19) amplitude = -0.2953 alpha
S( 2) --> V( 10) amplitude = 0.2066 alpha
Excited state 14: excitation energy (eV) = 1.2162
Total energy for state 14: -152.30503746 au
<S**2> : 1.1779
D( 12) --> V( 5) amplitude = -0.5739
D( 12) --> V( 19) amplitude = 0.2622
D( 13) --> S( 1) amplitude = 0.3128
S( 1) --> V( 11) amplitude = 0.5969 alpha
S( 1) --> V( 21) amplitude = -0.2534 alpha
S( 2) --> S( 2) amplitude = 0.1582 alpha
Excited state 15: excitation energy (eV) = 1.3231
Total energy for state 15: -152.30110824 au
<S**2> : 1.0586
S( 1) --> S( 1) amplitude = 0.2133 alpha
S( 2) --> V( 1) amplitude = 0.9342 alpha
S( 2) --> V( 17) amplitude = -0.2345 alpha
Excited state 16: excitation energy (eV) = 1.4622
Total energy for state 16: -152.29599652 au
<S**2> : 1.9300
D( 9) --> S( 2) amplitude = -0.3227
D( 10) --> V( 6) amplitude = -0.1619
D( 10) --> V( 10) amplitude = -0.2629
D( 12) --> V( 5) amplitude = 0.1827
D( 13) --> S( 1) amplitude = 0.7449
D( 13) --> V( 3) amplitude = -0.2062
S( 1) --> V( 11) amplitude = -0.1914 alpha
S( 2) --> S( 2) amplitude = -0.2340 alpha
Excited state 17: excitation energy (eV) = 1.6712
Total energy for state 17: -152.28831443 au
<S**2> : 1.3085
D( 9) --> V( 11) amplitude = -0.3069
D( 10) --> V( 5) amplitude = 0.3475
D( 10) --> V( 19) amplitude = -0.1501
D( 11) --> V( 4) amplitude = 0.4701
D( 11) --> V( 18) amplitude = 0.1528
D( 13) --> V( 1) amplitude = 0.6202
D( 13) --> V( 17) amplitude = -0.1898
Excited state 18: excitation energy (eV) = 1.6958
Total energy for state 18: -152.28741179 au
<S**2> : 1.3392
D( 9) --> V( 5) amplitude = 0.3194
D( 10) --> V( 11) amplitude = -0.3134
D( 11) --> V( 1) amplitude = -0.5466
D( 11) --> V( 17) amplitude = 0.1766
D( 13) --> V( 4) amplitude = -0.5289
D( 13) --> V( 18) amplitude = -0.1661
S( 2) --> V( 5) amplitude = 0.2296 alpha
Excited state 19: excitation energy (eV) = 1.7181
Total energy for state 19: -152.28659290 au
<S**2> : 1.9885
D( 9) --> V( 10) amplitude = 0.2652
D( 10) --> S( 2) amplitude = 0.3313
D( 11) --> S( 1) amplitude = 0.7592
D( 11) --> V( 3) amplitude = -0.1615
S( 2) --> V( 6) amplitude = 0.1912 alpha
S( 2) --> V( 10) amplitude = 0.2517 alpha
Excited state 20: excitation energy (eV) = 1.8634
Total energy for state 20: -152.28125216 au
<S**2> : 2.0104
D( 10) --> S( 1) amplitude = 0.6854
D( 11) --> S( 2) amplitude = 0.4298
D( 11) --> V( 7) amplitude = 0.1892
D( 13) --> V( 6) amplitude = -0.1582
D( 13) --> V( 10) amplitude = -0.3813
D( 13) --> V( 13) amplitude = -0.2231
---------------------------------------------------
SETman timing summary (seconds)
CPU time 6815.17s
System time 0.00s
Wall time 6832.40s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.483 -11.483 -11.483 -11.483 -0.859 -0.833 -0.792 -0.764
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.428 -0.407 -0.379 -0.354 -0.349 -0.331 -0.292
3 Ag 3 B3u 3 B2u 1 B1u 3 B1g 1 B2g 4 Ag
-- Virtual --
-0.115 -0.096 -0.084 -0.046 -0.023 0.017 0.034 0.037
1 B3g 1 Au 4 B3u 4 B2u 5 Ag 5 B3u 5 B2u 4 B1g
0.044 0.048 0.053 0.061 0.078 0.081 0.093 0.096
6 Ag 5 B1g 6 B3u 6 B2u 2 B1u 6 B1g 7 Ag 7 B2u
0.097 0.097 0.098 0.113 0.116 0.135 0.147 0.152
2 B3g 2 B2g 7 B3u 8 Ag 2 Au 7 B1g 9 Ag 8 B3u
0.154 0.161 0.197 0.199 0.205 0.229 0.229 0.233
8 B1g 8 B2u 9 B3u 3 B1u 9 B2u 4 B1u 3 B3g 3 B2g
0.236 0.241 0.243 0.244 0.271 0.276 0.278 0.280
10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 10 B1g 11 B3u 11 Ag
0.282 0.292 0.292 0.293 0.296 0.297 0.308 0.309
3 Au 12 Ag 4 B3g 12 B2u 5 B1u 4 B2g 11 B1g 12 B3u
0.330 0.347 0.380 0.390 0.393 0.393 0.393 0.394
13 Ag 4 Au 5 Au 12 B1g 14 Ag 5 B2g 13 B2u 13 B3u
0.395 0.415 0.417 0.424 0.452 0.460 0.467 0.471
5 B3g 6 B1u 13 B1g 14 B3u 6 B2g 15 Ag 6 B3g 14 B2u
0.485 0.530 0.533 0.540 0.554 0.568 0.605 0.608
14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 18 Ag 16 B3u
0.611 0.619 0.630 0.631 0.636 0.647 0.649 0.665
16 B2u 16 B1g 17 B2u 6 Au 7 B1u 8 B1u 17 B3u 19 Ag
0.667 0.677 0.678 0.683 0.686 0.691 0.693 0.704
18 B2u 19 B2u 18 B3u 7 B2g 7 B3g 9 B1u 17 B1g 20 Ag
0.704 0.712 0.713 0.731 0.732 0.755 0.756 0.762
19 B3u 10 B1u 21 Ag 8 B2g 8 B3g 22 Ag 7 Au 9 B2g
0.768 0.770 0.783 0.787 0.788 0.793 0.796 0.799
9 B3g 11 B1u 8 Au 23 Ag 20 B2u 18 B1g 20 B3u 21 B2u
0.801 0.802 0.813 0.817 0.832 0.836 0.839 0.847
10 B2g 21 B3u 9 Au 10 B3g 12 B1u 24 Ag 10 Au 19 B1g
0.849 0.872 0.872 0.875 0.882 0.885 0.894 0.902
22 B3u 23 B3u 20 B1g 21 B1g 22 B2u 11 B2g 25 Ag 11 B3g
0.903 0.921 0.928 0.934 0.944 0.955 0.961 0.971
23 B2u 24 B3u 24 B2u 26 Ag 12 B2g 12 B3g 22 B1g 13 B1u
0.974 0.980 1.023 1.028 1.032 1.057 1.060 1.061
25 B3u 23 B1g 11 Au 25 B2u 27 Ag 24 B1g 26 B3u 26 B2u
1.108 1.110 1.120 1.123 1.127 1.151 1.177 1.197
28 Ag 12 Au 13 B2g 14 B1u 25 B1g 27 B2u 27 B3u 13 B3g
1.216 1.258 1.282 1.283 1.294 1.304 1.337 1.340
26 B1g 13 Au 14 B2g 14 B3g 28 B3u 29 Ag 28 B2u 27 B1g
1.397 1.428 1.433 1.462 1.469 1.480 1.485 1.500
30 Ag 29 B2u 29 B3u 14 Au 28 B1g 30 B2u 15 B1u 30 B3u
1.521 1.541 1.542 1.543 1.580 1.585 1.586 1.588
15 B2g 29 B1g 31 Ag 15 B3g 16 B1u 31 B3u 30 B1g 31 B2u
1.595 1.601 1.621 1.648 1.649 1.661 1.670 1.677
16 B3g 16 B2g 15 Au 32 Ag 31 B1g 16 Au 33 Ag 32 B3u
1.705 1.716 1.742 1.760 1.771 1.777 1.810 1.816
32 B2u 17 B1u 33 B3u 34 Ag 32 B1g 33 B2u 17 B2g 17 B3g
1.840 1.840 1.870 1.897 1.903 1.944 1.946 1.964
35 Ag 34 B3u 33 B1g 17 Au 18 B1u 36 Ag 34 B2u 19 B1u
1.971 1.972 1.977 1.979 1.983 1.998 2.006 2.008
18 B3g 35 B3u 18 B2g 34 B1g 35 B2u 36 B2u 18 Au 37 Ag
2.020 2.026 2.030 2.041 2.042 2.049 2.054 2.067
36 B3u 38 Ag 37 B3u 37 B2u 20 B1u 35 B1g 19 B2g 38 B3u
2.083 2.097 2.099 2.104 2.107 2.117 2.129 2.154
39 Ag 36 B1g 19 B3g 21 B1u 37 B1g 40 Ag 38 B2u 22 B1u
2.164 2.166 2.187 2.201 2.202 2.218 2.237 2.240
20 B2g 41 Ag 21 B2g 20 B3g 42 Ag 19 Au 39 B3u 21 B3g
2.244 2.248 2.251 2.262 2.263 2.279 2.287 2.293
20 Au 23 B1u 40 B3u 39 B2u 43 Ag 22 B2g 38 B1g 44 Ag
2.297 2.309 2.311 2.312 2.316 2.317 2.326 2.342
24 B1u 23 B2g 45 Ag 40 B2u 22 B3g 41 B3u 42 B3u 43 B3u
2.348 2.351 2.354 2.361 2.362 2.379 2.380 2.390
25 B1u 23 B3g 39 B1g 41 B2u 21 Au 24 B2g 42 B2u 40 B1g
2.405 2.406 2.408 2.424 2.432 2.435 2.443 2.459
43 B2u 44 B3u 46 Ag 41 B1g 22 Au 24 B3g 26 B1u 25 B2g
2.465 2.475 2.476 2.477 2.484 2.498 2.507 2.515
47 Ag 27 B1u 42 B1g 44 B2u 23 Au 25 B3g 45 B3u 26 B2g
2.519 2.526 2.535 2.537 2.543 2.572 2.582 2.584
43 B1g 45 B2u 24 Au 46 B3u 48 Ag 26 B3g 25 Au 47 B3u
2.612 2.613 2.615 2.623 2.631 2.638 2.645 2.659
26 Au 28 B1u 27 B2g 46 B2u 44 B1g 47 B2u 27 B3g 48 B3u
2.664 2.703 2.709 2.719 2.723 2.733 2.772 2.818
45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g 28 B2g 29 B2g
2.827 2.836 2.841 2.845 2.877 2.892 2.892 2.923
50 Ag 49 B3u 27 Au 28 B3g 49 B2u 48 B1g 51 Ag 28 Au
2.926 2.929 2.963 3.036 3.038 3.075 3.097 3.108
49 B1g 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u 29 Au 52 Ag
3.147 3.150 3.167 3.170 3.192 3.260 3.261 3.267
50 B1g 30 B1u 52 B2u 30 B2g 51 B1g 53 Ag 52 B3u 30 B3g
3.270 3.296 3.305 3.334 3.360 3.402 3.521 3.523
52 B1g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u
3.623 3.665 3.692 3.723 3.963 5.719 5.745 5.755
55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g
5.796 5.824 5.847 5.856 5.868 5.887 5.907 5.910
56 Ag 32 B1u 31 Au 57 Ag 56 B2u 32 B3g 33 B1u 56 B3u
5.923 5.944 5.957 5.981 5.987 5.987 5.989 5.993
32 B2g 58 Ag 57 B3u 57 B2u 59 Ag 58 B3u 56 B1g 58 B2u
6.007 6.016 6.025 6.052 6.053 6.057 6.063 6.090
32 Au 33 B3g 34 B1u 59 B3u 33 B2g 57 B1g 35 B1u 33 Au
6.095 6.104 6.108 6.114 6.118 6.128 6.135 6.144
58 B1g 34 B3g 60 Ag 34 B2g 60 B3u 59 B2u 61 Ag 35 B2g
6.152 6.173 6.177 6.204 6.212 6.223 6.265 6.302
59 B1g 60 B2u 35 B3g 62 Ag 34 Au 60 B1g 61 B2u 61 B3u
6.307 6.325 6.355 6.371 6.381 6.383 6.393 6.404
36 B1u 35 Au 63 Ag 62 B2u 36 B3g 36 B2g 62 B3u 37 B1u
6.417 6.426 6.430 6.443 6.445 6.457 6.458 6.467
38 B1u 61 B1g 64 Ag 37 B2g 63 B2u 37 B3g 63 B3u 36 Au
6.472 6.474 6.489 6.490 6.491 6.519 6.521 6.522
62 B1g 38 B2g 39 B1u 64 B3u 65 Ag 38 B3g 39 B2g 66 Ag
6.525 6.529 6.537 6.544 6.557 6.567 6.568 6.573
37 Au 38 Au 63 B1g 40 B1u 64 B2u 65 B3u 65 B2u 67 Ag
6.574 6.576 6.578 6.579 6.587 6.589 6.591 6.594
41 B1u 40 B2g 39 B3g 66 B3u 40 B3g 41 B2g 66 B2u 64 B1g
6.595 6.617 6.637 6.637 6.644 6.652 6.659 6.661
39 Au 65 B1g 68 Ag 40 Au 66 B1g 67 B3u 42 B1u 67 B2u
6.675 6.683 6.691 6.693 6.695 6.705 6.710 6.732
68 B3u 42 B2g 69 Ag 41 B3g 69 B3u 68 B2u 42 B3g 41 Au
6.739 6.739 6.745 6.753 6.767 6.789 6.792 6.795
42 Au 67 B1g 69 B2u 43 B1u 70 Ag 68 B1g 70 B2u 43 B2g
6.802 6.845 6.846 6.882 6.889 6.911 6.951 6.998
43 B3g 71 Ag 70 B3u 69 B1g 43 Au 71 B3u 71 B2u 70 B1g
7.000 7.120 7.175 7.176 7.201 7.267 7.275 7.307
72 Ag 72 B3u 71 B1g 73 Ag 72 B2u 73 B3u 72 B1g 73 B2u
7.463 7.702 7.748 7.749 7.784 8.082 8.140 8.150
73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag
8.152 8.200 8.220 8.227 8.305 8.419 8.432 8.433
44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag
8.433 8.444 8.450 8.458 8.501 8.552 8.595 8.603
45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 46 B1u
8.615 8.627 8.635 8.644 8.675 8.676 8.704 8.708
77 B2u 46 B2g 78 Ag 46 B3g 46 Au 78 B3u 77 B1g 78 B2u
8.760 9.263 9.269 9.277 9.395 21.123 21.254 21.404
78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u
21.518
80 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.475 -11.475 -11.475 -11.475 -0.807 -0.778 -0.748 -0.716
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.423 -0.398 -0.379 -0.341 -0.284
3 Ag 3 B3u 3 B2u 3 B1g 4 Ag
-- Virtual --
-0.074 -0.037 -0.015 -0.014 0.017 0.017 0.032 0.035
4 B3u 4 B2u 1 B1u 5 Ag 5 B3u 1 B2g 1 B3g 4 B1g
0.038 0.046 0.056 0.057 0.062 0.064 0.087 0.093
5 B2u 6 Ag 6 B3u 5 B1g 1 Au 6 B2u 6 B1g 7 Ag
0.098 0.098 0.101 0.114 0.115 0.122 0.129 0.136
7 B3u 7 B2u 2 B1u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g
0.148 0.156 0.157 0.163 0.200 0.205 0.207 0.231
9 Ag 8 B1g 8 B3u 8 B2u 9 B3u 3 B1u 9 B2u 3 B3g
0.236 0.238 0.239 0.244 0.244 0.246 0.274 0.278
3 B2g 4 B1u 10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 10 B1g
0.278 0.281 0.285 0.295 0.295 0.304 0.307 0.310
11 B3u 11 Ag 3 Au 12 B2u 12 Ag 4 B3g 4 B2g 11 B1g
0.310 0.312 0.331 0.360 0.385 0.391 0.396 0.397
5 B1u 12 B3u 13 Ag 4 Au 5 Au 12 B1g 13 B2u 14 Ag
0.400 0.403 0.403 0.418 0.428 0.454 0.465 0.474
5 B3g 13 B3u 5 B2g 13 B1g 14 B3u 6 B1u 15 Ag 14 B2u
0.487 0.492 0.495 0.532 0.536 0.551 0.558 0.571
6 B2g 14 B1g 6 B3g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g
0.611 0.613 0.614 0.622 0.635 0.645 0.650 0.654
18 Ag 16 B3u 16 B2u 16 B1g 17 B2u 7 B1u 6 Au 17 B3u
0.665 0.669 0.671 0.679 0.683 0.689 0.691 0.695
8 B1u 18 B2u 19 Ag 19 B2u 18 B3u 7 B3g 7 B2g 17 B1g
0.701 0.705 0.709 0.716 0.722 0.736 0.739 0.761
9 B1u 20 Ag 19 B3u 21 Ag 10 B1u 8 B3g 8 B2g 7 Au
0.770 0.774 0.777 0.779 0.787 0.790 0.790 0.797
22 Ag 11 B1u 9 B2g 9 B3g 8 Au 23 Ag 20 B2u 18 B1g
0.800 0.803 0.809 0.815 0.823 0.825 0.837 0.838
20 B3u 21 B2u 21 B3u 10 B2g 9 Au 10 B3g 12 B1u 24 Ag
0.848 0.851 0.855 0.878 0.883 0.885 0.891 0.893
19 B1g 10 Au 22 B3u 20 B1g 21 B1g 23 B3u 11 B2g 22 B2u
0.897 0.906 0.907 0.924 0.929 0.937 0.953 0.963
25 Ag 11 B3g 23 B2u 24 B3u 24 B2u 26 Ag 12 B2g 12 B3g
0.966 0.976 0.978 0.984 1.029 1.030 1.035 1.062
22 B1g 25 B3u 13 B1u 23 B1g 11 Au 25 B2u 27 Ag 24 B1g
1.064 1.064 1.112 1.123 1.129 1.130 1.132 1.153
26 B2u 26 B3u 28 Ag 12 Au 13 B2g 25 B1g 14 B1u 27 B2u
1.178 1.211 1.223 1.272 1.289 1.289 1.301 1.305
27 B3u 13 B3g 26 B1g 13 Au 14 B3g 14 B2g 28 B3u 29 Ag
1.342 1.343 1.401 1.430 1.435 1.469 1.473 1.484
27 B1g 28 B2u 30 Ag 29 B2u 29 B3u 14 Au 28 B1g 30 B2u
1.505 1.517 1.544 1.551 1.551 1.577 1.584 1.586
30 B3u 15 B1u 31 Ag 29 B1g 15 B2g 15 B3g 16 B1u 31 B3u
1.589 1.589 1.597 1.607 1.627 1.650 1.650 1.674
30 B1g 31 B2u 16 B3g 16 B2g 15 Au 32 Ag 31 B1g 33 Ag
1.681 1.687 1.709 1.719 1.746 1.764 1.774 1.781
32 B3u 16 Au 32 B2u 17 B1u 33 B3u 34 Ag 32 B1g 33 B2u
1.812 1.821 1.843 1.843 1.872 1.900 1.912 1.952
17 B2g 17 B3g 34 B3u 35 Ag 33 B1g 17 Au 18 B1u 36 Ag
1.953 1.975 1.975 1.977 1.983 1.984 1.988 2.001
34 B2u 19 B1u 35 B3u 18 B3g 34 B1g 18 B2g 35 B2u 36 B2u
2.013 2.013 2.027 2.032 2.034 2.045 2.053 2.054
37 Ag 18 Au 36 B3u 38 Ag 37 B3u 37 B2u 20 B1u 35 B1g
2.064 2.076 2.091 2.102 2.107 2.109 2.117 2.119
19 B2g 38 B3u 39 Ag 36 B1g 19 B3g 37 B1g 21 B1u 40 Ag
2.134 2.166 2.171 2.173 2.207 2.217 2.217 2.232
38 B2u 22 B1u 41 Ag 20 B2g 21 B2g 42 Ag 20 B3g 19 Au
2.244 2.251 2.256 2.259 2.260 2.270 2.274 2.289
39 B3u 21 B3g 20 Au 40 B3u 23 B1u 43 Ag 39 B2u 22 B2g
2.294 2.300 2.309 2.317 2.319 2.325 2.325 2.328
38 B1g 44 Ag 24 B1u 40 B2u 45 Ag 23 B2g 41 B3u 22 B3g
2.333 2.349 2.358 2.363 2.363 2.369 2.372 2.386
42 B3u 43 B3u 25 B1u 39 B1g 23 B3g 41 B2u 21 Au 24 B2g
2.387 2.397 2.410 2.411 2.411 2.428 2.440 2.443
42 B2u 40 B1g 44 B3u 46 Ag 43 B2u 41 B1g 24 B3g 22 Au
2.452 2.466 2.468 2.479 2.481 2.488 2.493 2.507
26 B1u 47 Ag 25 B2g 44 B2u 27 B1u 42 B1g 23 Au 25 B3g
2.509 2.520 2.523 2.530 2.539 2.540 2.545 2.577
45 B3u 26 B2g 43 B1g 45 B2u 24 Au 46 B3u 48 Ag 26 B3g
2.585 2.588 2.620 2.622 2.624 2.627 2.633 2.640
47 B3u 25 Au 28 B1u 27 B2g 26 Au 46 B2u 44 B1g 47 B2u
2.652 2.662 2.669 2.705 2.717 2.721 2.725 2.734
27 B3g 48 B3u 45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g
2.781 2.822 2.830 2.840 2.848 2.849 2.881 2.894
28 B2g 29 B2g 50 Ag 49 B3u 27 Au 28 B3g 49 B2u 51 Ag
2.897 2.926 2.929 2.931 2.964 3.038 3.047 3.077
48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u
3.106 3.115 3.149 3.155 3.170 3.175 3.196 3.265
29 Au 52 Ag 50 B1g 30 B1u 52 B2u 30 B2g 51 B1g 53 Ag
3.272 3.274 3.280 3.298 3.307 3.336 3.365 3.404
30 B3g 52 B3u 52 B1g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u
3.524 3.526 3.625 3.667 3.693 3.725 3.965 5.744
53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u
5.771 5.779 5.802 5.834 5.865 5.872 5.877 5.897
31 B2g 31 B3g 56 Ag 32 B1u 57 Ag 31 Au 56 B2u 32 B3g
5.915 5.918 5.933 5.951 5.964 5.986 5.994 5.996
33 B1u 56 B3u 32 B2g 58 Ag 57 B3u 57 B2u 58 B3u 59 Ag
5.999 6.000 6.018 6.026 6.034 6.061 6.064 6.065
56 B1g 58 B2u 32 Au 33 B3g 34 B1u 59 B3u 33 B2g 57 B1g
6.073 6.098 6.101 6.110 6.113 6.122 6.125 6.138
35 B1u 58 B1g 33 Au 60 Ag 34 B3g 34 B2g 60 B3u 59 B2u
6.142 6.152 6.160 6.178 6.185 6.209 6.220 6.231
61 Ag 35 B2g 59 B1g 60 B2u 35 B3g 62 Ag 34 Au 60 B1g
6.268 6.310 6.324 6.331 6.365 6.382 6.396 6.400
61 B2u 61 B3u 36 B1u 35 Au 63 Ag 62 B2u 36 B3g 36 B2g
6.400 6.421 6.431 6.434 6.444 6.457 6.458 6.466
62 B3u 37 B1u 38 B1u 61 B1g 64 Ag 63 B2u 37 B2g 63 B3u
6.471 6.480 6.481 6.488 6.497 6.498 6.500 6.524
37 B3g 62 B1g 36 Au 38 B2g 64 B3u 65 Ag 39 B1u 66 Ag
6.531 6.532 6.537 6.541 6.541 6.554 6.559 6.569
38 B3g 39 B2g 37 Au 63 B1g 38 Au 40 B1u 64 B2u 65 B3u
6.574 6.576 6.576 6.579 6.580 6.581 6.594 6.597
67 Ag 41 B1u 65 B2u 40 B2g 66 B3u 39 B3g 66 B2u 40 B3g
6.597 6.597 6.598 6.623 6.639 6.646 6.649 6.655
64 B1g 41 B2g 39 Au 65 B1g 68 Ag 40 Au 66 B1g 67 B3u
6.660 6.664 6.676 6.685 6.693 6.696 6.697 6.708
42 B1u 67 B2u 68 B3u 42 B2g 69 Ag 69 B3u 41 B3g 68 B2u
6.721 6.736 6.740 6.750 6.751 6.755 6.772 6.793
42 B3g 41 Au 67 B1g 69 B2u 42 Au 43 B1u 70 Ag 70 B2u
6.794 6.798 6.806 6.848 6.851 6.883 6.895 6.918
68 B1g 43 B2g 43 B3g 71 Ag 70 B3u 69 B1g 43 Au 71 B3u
6.952 7.002 7.004 7.122 7.177 7.177 7.203 7.269
71 B2u 70 B1g 72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u
7.277 7.310 7.465 7.704 7.750 7.752 7.786 8.083
72 B1g 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u
8.142 8.151 8.154 8.202 8.221 8.228 8.306 8.421
44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u
8.433 8.434 8.434 8.445 8.452 8.459 8.502 8.553
45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag
8.596 8.604 8.616 8.628 8.637 8.646 8.676 8.677
77 B3u 46 B1u 77 B2u 46 B2g 78 Ag 46 B3g 46 Au 78 B3u
8.705 8.709 8.761 9.264 9.270 9.278 9.396 21.129
77 B1g 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag
21.259 21.409 21.524
80 B2u 80 B3u 80 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.042347 0.467747
2 C -0.042347 0.467747
3 C -0.042347 0.467747
4 C -0.042347 0.467747
5 H 0.042347 0.032253
6 H 0.042347 0.032253
7 H 0.042347 0.032253
8 H 0.042347 0.032253
--------------------------------------------------------
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 -34.7384 XY -0.0000 YY -33.3681
XZ -0.0000 YZ -0.0000 ZZ -32.8975
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 -718.9160 XXXY -0.0000 XXYY -187.6173
XYYY -0.0000 YYYY -565.9626 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -131.9883 XYZZ 0.0000 YYZZ -105.9855
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -48.5524
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SatJan2321:29:562021SatJan2321:29:562021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\HF=-152.349732\\@
Total job time: 8142.55s(wall), 8124.59s(cpu)
Sat Jan 23 21:29:56 2021
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* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
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