sfBSE/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_bhhlyp.log

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2021-01-15 11:21:40 +01:00
Running Job 1 of 1 cbutadiene_rect_sf_bhhlyp.inp
qchem cbutadiene_rect_sf_bhhlyp.inp_24175.0 /mnt/beegfs/tmpdir/qchem24175/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_bhhlyp.inp_24175.0 /mnt/beegfs/tmpdir/qchem24175/
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 Wed Jan 6 08:37:27 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem24175//
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-BHHLYP
$end
$molecule
0 3
C
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
$end
$rem
JOBTYPE = sp
METHOD = BHHLYP
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
N_FROZEN_CORE = 0
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7830000000 0.6715000000 -0.0000000000
2 C -0.7830000000 0.6715000000 0.0000000000
3 C -0.7830000000 -0.6715000000 0.0000000000
4 C 0.7830000000 -0.6715000000 -0.0000000000
5 H 1.5412388325 1.4321246597 -0.0000000000
6 H -1.5412388325 1.4321246597 0.0000000000
7 H -1.5412388325 -1.4321246597 0.0000000000
8 H 1.5412388325 -1.4321246597 -0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.88215601 hartrees
There are 15 alpha and 13 beta electrons
Q-Chem warning in module forms1/BasisType.C, line 1983:
You are not using the predefined 5D/6D in this basis set.
Requested basis set is cc-pVTZ
There are 64 shells and 200 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) 1.566000
C ( 3) 2.063009 1.343000
C ( 4) 1.343000 2.063009 1.566000
H ( 5) 1.074000 2.445534 3.134856 2.236104
H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478
H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249
H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801
H ( 7)
H ( 8) 3.082478
A cutoff of 1.0D-12 yielded 2050 shell pairs
There are 20280 function pairs
Smallest overlap matrix eigenvalue = 3.76E-05
Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000145 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 10.376820 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: 0.5000 Hartree-Fock + 0.5000 B88
Correlation: 1.0000 LYP
Using SG-1 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 -38.9659174759 2.27e-02
2 -136.3312970481 2.84e+00
3 -122.2949116759 2.82e+00
4 -105.3781201043 2.79e+00
5 -434.1446880278 4.01e+00
6 -435.9037600564 4.01e+00
7 -438.7964234536 4.03e+00
8 -421.8235009925 3.94e+00
9 -485.1339711327 4.27e+00
10 -484.5587739131 4.25e+00
11 -486.5445216880 4.26e+00
12 -442.4393392691 4.03e+00
13 -409.9916901426 3.88e+00
14 -435.7710193781 4.01e+00
15 -443.9823248538 4.05e+00
16 -442.7063351421 4.03e+00
17 60.8238999236 3.28e-01
18 -139.3036872004 5.46e-01
19 207.1363651869 1.06e+00
20 648.2239877815 2.96e+00
21 169.7569418869 9.63e-01
22 -195.8531824839 4.95e-01
23 361.5715767664 1.66e+00
24 372.3941812182 1.64e+00
25 870.5204113652 3.28e+00
26 586.5538598638 2.18e+00
27 206.0109986100 1.34e+00
28 49.5613429708 7.83e-01
29 -1911.3662622121 7.72e+00
30 429.0311802829 1.92e+00
31 -3.7363581779 6.24e-01
32 244.0518137482 3.76e+00
33 -125.1608567226 2.45e-01
34 -86.9489173242 8.31e-02
35 -144.7104751152 5.88e-02
36 -145.0571333151 5.39e-02
37 -149.4095835235 4.18e-02
38 -151.5436340670 2.96e-02
39 -150.7350207093 2.06e-02
40 -153.0827054337 9.19e-03
41 -154.5536417071 1.15e-03
42 -154.5766563117 7.61e-04
43 -154.5884650052 9.55e-05
44 -154.5887315373 2.20e-05
45 -154.5887510607 5.62e-06
46 -154.5887527954 1.34e-06
47 -154.5887529475 3.38e-07
48 -154.5887529465 9.68e-08
49 -154.5887529438 2.06e-08
50 -154.5887529442 2.35e-09
51 -154.5887529443 3.60e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 109.01s wall 109.00s
<S^2> = 2.008261063
SCF energy in the final basis set = -154.5887529443
Total energy in the final basis set = -154.5887529443
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 20 0.013483 0.000961
2 0 20 0.001987 0.000309
3 0 20 0.000503 0.000082
4 1 19 0.000195 0.000060
5 14 6 0.000203 0.000158
6 18 2 0.000081 0.000072
7 19 1 0.000025 0.000018
8 19 1 0.000009 0.000003
9 20 0 0.000006 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.0367
Total energy for state 1: -154.62685048 au
<S**2> : 0.0273
S( 1) --> S( 2) amplitude = 0.1565 alpha
S( 2) --> S( 1) amplitude = 0.9802 alpha
Excited state 2: excitation energy (eV) = 0.5463
Total energy for state 2: -154.56867613 au
<S**2> : 2.0175
S( 1) --> S( 1) amplitude = 0.6838 alpha
S( 2) --> S( 2) amplitude = 0.7220 alpha
Excited state 3: excitation energy (eV) = 1.7763
Total energy for state 3: -154.52347533 au
<S**2> : 0.0182
S( 1) --> S( 1) amplitude = 0.7241 alpha
S( 2) --> S( 2) amplitude = -0.6865 alpha
Excited state 4: excitation energy (eV) = 3.4915
Total energy for state 4: -154.46044379 au
<S**2> : 0.0357
S( 1) --> S( 2) amplitude = 0.9755 alpha
S( 2) --> S( 1) amplitude = -0.1703 alpha
Excited state 5: excitation energy (eV) = 4.3517
Total energy for state 5: -154.42883273 au
<S**2> : 1.0193
D( 13) --> S( 1) amplitude = 0.9666
S( 2) --> V( 2) amplitude = -0.1729 alpha
Excited state 6: excitation energy (eV) = 4.9251
Total energy for state 6: -154.40775828 au
<S**2> : 1.0096
D( 11) --> S( 1) amplitude = -0.6223
S( 2) --> V( 5) amplitude = 0.7666 alpha
Excited state 7: excitation energy (eV) = 4.9336
Total energy for state 7: -154.40744720 au
<S**2> : 1.0138
D( 13) --> S( 1) amplitude = 0.2095
S( 2) --> V( 2) amplitude = 0.8961 alpha
S( 2) --> V( 6) amplitude = -0.3628 alpha
Excited state 8: excitation energy (eV) = 5.1210
Total energy for state 8: -154.40055929 au
<S**2> : 1.0118
S( 2) --> V( 1) amplitude = 0.9894 alpha
Excited state 9: excitation energy (eV) = 5.6661
Total energy for state 9: -154.38052825 au
<S**2> : 1.0132
S( 2) --> V( 3) amplitude = 0.9850 alpha
Excited state 10: excitation energy (eV) = 5.8651
Total energy for state 10: -154.37321475 au
<S**2> : 1.0169
D( 12) --> S( 1) amplitude = 0.1693
S( 1) --> V( 1) amplitude = -0.1642 alpha
S( 2) --> V( 4) amplitude = 0.9563 alpha
Excited state 11: excitation energy (eV) = 6.1694
Total energy for state 11: -154.36203191 au
<S**2> : 1.0274
D( 12) --> S( 1) amplitude = 0.9706
S( 2) --> V( 4) amplitude = -0.1693 alpha
Excited state 12: excitation energy (eV) = 6.2518
Total energy for state 12: -154.35900270 au
<S**2> : 1.0174
D( 10) --> S( 1) amplitude = 0.4708
D( 13) --> S( 2) amplitude = 0.8714
Excited state 13: excitation energy (eV) = 6.5645
Total energy for state 13: -154.34751292 au
<S**2> : 1.0125
S( 2) --> V( 2) amplitude = 0.3821 alpha
S( 2) --> V( 6) amplitude = 0.8998 alpha
Excited state 14: excitation energy (eV) = 6.8876
Total energy for state 14: -154.33563951 au
<S**2> : 1.0139
D( 10) --> S( 1) amplitude = 0.8698
D( 13) --> S( 2) amplitude = -0.4726
Excited state 15: excitation energy (eV) = 6.9438
Total energy for state 15: -154.33357230 au
<S**2> : 1.0079
D( 11) --> S( 1) amplitude = 0.7717
S( 2) --> V( 5) amplitude = 0.6311 alpha
Excited state 16: excitation energy (eV) = 7.2316
Total energy for state 16: -154.32299558 au
<S**2> : 1.0133
S( 1) --> V( 2) amplitude = 0.8978 alpha
S( 1) --> V( 6) amplitude = -0.4071 alpha
Excited state 17: excitation energy (eV) = 7.5058
Total energy for state 17: -154.31292085 au
<S**2> : 1.0149
S( 1) --> V( 1) amplitude = 0.9740 alpha
S( 2) --> V( 4) amplitude = 0.1826 alpha
Excited state 18: excitation energy (eV) = 7.5312
Total energy for state 18: -154.31198765 au
<S**2> : 1.0116
S( 2) --> V( 7) amplitude = 0.9859 alpha
Excited state 19: excitation energy (eV) = 8.0789
Total energy for state 19: -154.29186037 au
<S**2> : 1.0154
S( 1) --> V( 3) amplitude = 0.9760 alpha
Excited state 20: excitation energy (eV) = 8.2871
Total energy for state 20: -154.28420635 au
<S**2> : 1.0221
D( 12) --> S( 2) amplitude = -0.6085
S( 1) --> V( 4) amplitude = 0.7729 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 89.37s
System time 0.00s
Wall time 94.98s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.605 -10.605 -10.604 -10.604 -1.005 -0.794 -0.713 -0.604
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.601 -0.473 -0.463 -0.463 -0.383 -0.277 -0.190
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.083 0.094 0.098 0.113 0.117 0.170 0.213 0.237
1 Au 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u
0.277 0.293 0.308 0.340 0.354 0.382 0.385 0.400
7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u
0.408 0.455 0.462 0.488 0.495 0.502 0.518 0.578
8 Ag 2 Au 7 B3u 9 Ag 8 B3u 7 B2u 6 B1g 7 B1g
0.584 0.584 0.670 0.715 0.758 0.762 0.776 0.815
3 B1u 8 B2u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g
0.903 0.938 0.955 0.976 0.999 1.029 1.040 1.054
9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u
1.066 1.083 1.116 1.159 1.173 1.209 1.234 1.256
5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
1.307 1.349 1.351 1.364 1.373 1.381 1.382 1.467
4 Au 11 B1g 14 Ag 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g
1.498 1.602 1.638 1.665 1.666 1.706 1.783 1.838
5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g
1.915 1.918 2.033 2.190 2.223 2.386 2.424 2.442
16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag
2.450 2.464 2.473 2.521 2.571 2.610 2.619 2.689
15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u
2.708 2.747 2.800 2.810 2.823 2.827 2.986 2.986
7 B2g 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 19 B2u 21 Ag
3.005 3.018 3.046 3.066 3.069 3.080 3.108 3.149
17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
3.164 3.191 3.226 3.245 3.252 3.256 3.284 3.289
7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g
3.363 3.389 3.404 3.436 3.478 3.514 3.565 3.572
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g
3.583 3.590 3.640 3.659 3.680 3.694 3.694 3.702
9 Au 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au
3.717 3.800 3.855 3.901 3.916 3.923 3.969 3.993
23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u
4.034 4.057 4.063 4.079 4.094 4.127 4.131 4.271
12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 14 B2g
4.272 4.292 4.397 4.439 4.476 4.522 4.526 4.567
27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g
4.651 4.788 4.799 4.806 4.900 4.931 4.964 4.967
14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 28 B3u 30 Ag
5.000 5.027 5.113 5.150 5.167 5.224 5.228 5.285
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g
5.321 5.392 5.788 5.808 5.816 5.841 6.160 6.298
29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag
6.425 6.439 6.887 7.084 7.728 7.766 7.883 8.290
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
8.430 8.489 8.560 9.556 9.713 11.602 14.856 19.769
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
29.956
35 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.597 -10.597 -10.596 -10.596 -0.975 -0.759 -0.683 -0.593
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.586 -0.465 -0.451 -0.375 -0.356
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
-0.057 0.014 0.096 0.104 0.116 0.121 0.172 0.177
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 5 B3u
0.220 0.240 0.278 0.311 0.314 0.354 0.383 0.401
6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g
0.407 0.416 0.418 0.468 0.493 0.495 0.499 0.510
8 Ag 6 B2u 2 B3g 7 B3u 9 Ag 2 Au 8 B3u 7 B2u
0.524 0.584 0.592 0.610 0.705 0.716 0.766 0.776
6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 9 B2u 3 B3g
0.794 0.831 0.910 0.943 0.964 0.981 1.004 1.049
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au
1.053 1.058 1.076 1.106 1.120 1.163 1.187 1.211
4 B2g 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
1.236 1.268 1.327 1.354 1.358 1.376 1.383 1.385
10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 5 B2g 13 B2u
1.399 1.478 1.521 1.607 1.641 1.674 1.693 1.710
5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g
1.796 1.869 1.921 1.948 2.048 2.193 2.231 2.397
14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
2.446 2.452 2.459 2.489 2.504 2.536 2.583 2.629
7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u
2.633 2.693 2.733 2.768 2.813 2.817 2.834 2.835
17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 18 B3u 16 B1g
2.994 3.012 3.017 3.035 3.066 3.083 3.083 3.092
19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u
3.133 3.172 3.188 3.207 3.232 3.265 3.270 3.278
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
3.301 3.304 3.366 3.410 3.417 3.446 3.483 3.518
10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
3.568 3.588 3.593 3.594 3.663 3.666 3.691 3.710
24 Ag 9 Au 11 B2g 22 B2u 25 Ag 12 B1u 23 B2u 21 B1g
3.711 3.716 3.723 3.801 3.866 3.917 3.921 3.924
11 B3g 10 Au 23 B3u 24 B3u 13 B1u 22 B1g 12 B2g 24 B2u
3.972 3.997 4.046 4.073 4.075 4.077 4.097 4.138
14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B3g
4.139 4.278 4.285 4.306 4.399 4.440 4.475 4.525
13 B2g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
4.532 4.568 4.673 4.810 4.811 4.811 4.909 4.932
27 B3u 25 B1g 14 B3g 13 Au 29 Ag 15 B1u 27 B2u 28 B2u
4.964 4.973 5.020 5.030 5.114 5.152 5.179 5.235
28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g
5.244 5.293 5.325 5.393 5.790 5.810 5.828 5.844
14 Au 28 B1g 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u
6.167 6.301 6.427 6.446 6.890 7.087 7.733 7.777
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
7.888 8.300 8.434 8.500 8.570 9.560 9.717 11.606
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
14.861 19.773 29.962
35 B3u 35 B2u 35 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.175658 0.513697
2 C -0.175658 0.513697
3 C -0.175658 0.513697
4 C -0.175658 0.513697
5 H 0.175658 -0.013697
6 H 0.175658 -0.013697
7 H 0.175658 -0.013697
8 H 0.175658 -0.013697
--------------------------------------------------------
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 -20.6523 XY 0.0000 YY -22.3945
XZ -0.0000 YZ -0.0000 ZZ -27.1116
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 -133.2606 XXXY -0.0000 XXYY -31.9853
XYYY -0.0000 YYYY -113.8644 XXXZ 0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -31.7967 XYZZ -0.0000 YYZZ -28.3486
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.6679
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedJan608:40:522021WedJan608:40:522021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\\@
Total job time: 205.06s(wall), 198.64s(cpu)
Wed Jan 6 08:40:52 2021
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