CBD/SF-TDDFT/m06-2x/AVDZ/CBD_sf_td_m06_2x_avdz.log

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2021-02-01 15:17:49 +01:00
Running Job 1 of 1 AVDZ/CBD_sf_td_m06_2x_avdz.inp
qchem AVDZ/CBD_sf_td_m06_2x_avdz.inp_16553.0 /mnt/beegfs/tmpdir/qchem16553/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_m06_2x_avdz.inp_16553.0 /mnt/beegfs/tmpdir/qchem16553/
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 Mon Feb 1 10:01:36 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem16553//
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-M06-2X
$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 = M06-2X
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
-----------------------------------------------------------------------
Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X
Correlation: 1.0000 M06-2X
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 -155.7292634667 2.62e-02
2 -154.5341141993 2.01e-03
3 -154.5484961440 1.66e-03
4 -154.5731868731 1.32e-04
5 -154.5734028694 2.20e-05
6 -154.5734100211 6.69e-06
7 -154.5734110547 1.39e-06
8 -154.5734110977 3.14e-07
9 -154.5734111012 3.39e-08
10 -154.5734110969 4.58e-09
11 -154.5734111028 8.95e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 57.24s wall 57.00s
<S^2> = 2.004771335
SCF energy in the final basis set = -154.5734111028
Total energy in the final basis set = -154.5734111028
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 0.013305 0.001160
2 0 20 0.003202 0.000718
3 0 20 0.001032 0.000373
4 1 19 0.000875 0.000601
5 9 11 0.000910 0.000736
6 14 6 0.000684 0.000396
7 15 5 0.000142 0.000081
8 17 3 0.000025 0.000012
9 19 1 0.000009 0.000002
10 20 0 0.000007 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.9224
Total energy for state 1: -154.64405669 au
<S**2> : 0.0282
S( 1) --> S( 2) amplitude = 0.1694 alpha
S( 2) --> S( 1) amplitude = 0.9687 alpha
Excited state 2: excitation energy (eV) = -0.4555
Total energy for state 2: -154.59015203 au
<S**2> : 2.0129
S( 1) --> S( 1) amplitude = 0.6992 alpha
S( 2) --> S( 2) amplitude = 0.6807 alpha
S( 2) --> V( 12) amplitude = 0.1763 alpha
Excited state 3: excitation energy (eV) = 0.8623
Total energy for state 3: -154.54172216 au
<S**2> : 0.0156
S( 1) --> S( 1) amplitude = -0.6986 alpha
S( 2) --> S( 2) amplitude = 0.6992 alpha
Excited state 4: excitation energy (eV) = 2.4372
Total energy for state 4: -154.48384432 au
<S**2> : 0.0387
S( 1) --> S( 2) amplitude = 0.9458 alpha
S( 1) --> V( 12) amplitude = 0.2178 alpha
S( 2) --> S( 1) amplitude = -0.1990 alpha
Excited state 5: excitation energy (eV) = 3.1235
Total energy for state 5: -154.45862607 au
<S**2> : 1.0069
S( 2) --> V( 1) amplitude = 0.9649 alpha
S( 2) --> V( 7) amplitude = -0.1594 alpha
S( 2) --> V( 15) amplitude = -0.1798 alpha
Excited state 6: excitation energy (eV) = 3.3864
Total energy for state 6: -154.44896233 au
<S**2> : 1.0145
D( 13) --> S( 1) amplitude = 0.7860
S( 2) --> V( 2) amplitude = 0.5256 alpha
S( 2) --> V( 8) amplitude = -0.2184 alpha
S( 2) --> V( 21) amplitude = 0.1594 alpha
Excited state 7: excitation energy (eV) = 3.5287
Total energy for state 7: -154.44373366 au
<S**2> : 1.0095
D( 13) --> S( 1) amplitude = -0.5822
S( 2) --> V( 2) amplitude = 0.7621 alpha
S( 2) --> V( 8) amplitude = -0.2099 alpha
Excited state 8: excitation energy (eV) = 3.6697
Total energy for state 8: -154.43855042 au
<S**2> : 1.0080
S( 2) --> V( 3) amplitude = 0.9568 alpha
S( 2) --> V( 9) amplitude = -0.2411 alpha
Excited state 9: excitation energy (eV) = 3.7389
Total energy for state 9: -154.43600779 au
<S**2> : 1.0072
D( 12) --> S( 1) amplitude = -0.5946
S( 2) --> V( 11) amplitude = 0.6151 alpha
S( 2) --> V( 20) amplitude = 0.4856 alpha
Excited state 10: excitation energy (eV) = 3.9763
Total energy for state 10: -154.42728324 au
<S**2> : 1.0063
S( 2) --> V( 5) amplitude = 0.9927 alpha
Excited state 11: excitation energy (eV) = 4.4066
Total energy for state 11: -154.41147053 au
<S**2> : 1.0081
S( 2) --> V( 4) amplitude = 0.9465 alpha
S( 2) --> V( 13) amplitude = -0.2715 alpha
Excited state 12: excitation energy (eV) = 4.4157
Total energy for state 12: -154.41113722 au
<S**2> : 1.0068
S( 2) --> V( 1) amplitude = 0.1733 alpha
S( 2) --> V( 6) amplitude = -0.3562 alpha
S( 2) --> V( 7) amplitude = 0.9017 alpha
Excited state 13: excitation energy (eV) = 4.8247
Total energy for state 13: -154.39610790 au
<S**2> : 1.0071
S( 2) --> V( 6) amplitude = 0.9249 alpha
S( 2) --> V( 7) amplitude = 0.3656 alpha
Excited state 14: excitation energy (eV) = 4.9367
Total energy for state 14: -154.39199137 au
<S**2> : 1.0090
S( 2) --> V( 2) amplitude = 0.3357 alpha
S( 2) --> V( 8) amplitude = 0.7969 alpha
S( 2) --> V( 21) amplitude = -0.4690 alpha
Excited state 15: excitation energy (eV) = 5.2347
Total energy for state 15: -154.38103826 au
<S**2> : 1.0148
D( 10) --> S( 1) amplitude = 0.5133
D( 13) --> S( 2) amplitude = 0.8219
D( 13) --> V( 12) amplitude = 0.1948
Excited state 16: excitation energy (eV) = 5.3102
Total energy for state 16: -154.37826345 au
<S**2> : 1.0019
S( 2) --> V( 10) amplitude = 0.9861 alpha
Excited state 17: excitation energy (eV) = 5.3305
Total energy for state 17: -154.37751839 au
<S**2> : 1.0310
D( 11) --> S( 1) amplitude = 0.9587
Excited state 18: excitation energy (eV) = 5.3815
Total energy for state 18: -154.37564579 au
<S**2> : 1.0098
D( 11) --> S( 1) amplitude = -0.1609
S( 1) --> V( 1) amplitude = 0.9416 alpha
S( 1) --> V( 7) amplitude = -0.1643 alpha
S( 1) --> V( 15) amplitude = -0.1809 alpha
Excited state 19: excitation energy (eV) = 5.5718
Total energy for state 19: -154.36865218 au
<S**2> : 1.0048
S( 2) --> S( 2) amplitude = -0.2123 alpha
S( 2) --> V( 12) amplitude = 0.9680 alpha
Excited state 20: excitation energy (eV) = 5.6249
Total energy for state 20: -154.36670023 au
<S**2> : 1.0086
S( 1) --> V( 2) amplitude = 0.4750 alpha
S( 1) --> V( 8) amplitude = -0.1721 alpha
S( 2) --> V( 3) amplitude = 0.1791 alpha
S( 2) --> V( 9) amplitude = 0.8087 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 26.93s
System time 0.00s
Wall time 29.75s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.572 -10.572 -10.571 -10.571 -0.993 -0.782 -0.705 -0.603
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.598 -0.468 -0.467 -0.459 -0.384 -0.275 -0.191
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.001 0.009 0.011 0.029 0.074 0.074 0.076 0.081
5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u
0.087 0.090 0.097 0.112 0.116 0.121 0.121 0.133
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
0.146 0.147 0.175 0.202 0.222 0.225 0.264 0.269
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
0.296 0.310 0.318 0.328 0.337 0.339 0.375 0.378
7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u 11 Ag 3 B2g
0.381 0.389 0.413 0.438 0.440 0.484 0.486 0.486
4 B1u 3 B3g 10 B3u 12 Ag 3 Au 9 B1g 10 B2u 11 B3u
0.509 0.516 0.518 0.526 0.540 0.564 0.585 0.588
11 B2u 4 B3g 4 B2g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u
0.618 0.623 0.642 0.648 0.653 0.717 0.739 0.744
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
0.751 0.768 0.820 0.835 0.884 0.892 0.909 0.930
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u
0.951 1.002 1.015 1.110 1.146 1.171 1.208 1.240
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
1.290 1.314 1.321 1.380 1.400 1.420 1.445 1.476
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
1.510 1.514 1.559 1.589 1.605 1.606 1.629 1.677
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
1.710 1.744 1.799 1.890 1.900 1.925 1.957 1.977
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
1.991 2.011 2.097 2.111 2.212 2.356 2.418 2.432
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
2.440 2.453 2.458 2.599 2.698 3.151 3.270 3.326
21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
4.099
23 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.570 -10.569 -10.569 -10.568 -0.970 -0.755 -0.681 -0.589
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.584 -0.457 -0.447 -0.380 -0.371
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.078 -0.015 0.007 0.017 0.021 0.039 0.054 0.071
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.078 0.087 0.091 0.093 0.101 0.111 0.118 0.123
7 Ag 5 B3u 5 B2u 2 B2g 1 Au 2 B3g 4 B1g 6 B3u
0.125 0.127 0.156 0.171 0.187 0.193 0.194 0.232
8 Ag 6 B2u 5 B1g 7 B3u 7 B2u 2 Au 8 B3u 9 Ag
0.259 0.277 0.278 0.301 0.328 0.337 0.340 0.347
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u
0.370 0.375 0.376 0.380 0.423 0.435 0.442 0.482
3 B2g 11 Ag 3 B3g 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
0.489 0.497 0.504 0.506 0.511 0.530 0.532 0.578
10 B2u 9 B1g 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 5 B1u
0.579 0.581 0.614 0.622 0.644 0.648 0.683 0.704
10 B1g 12 B2u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 4 Au
0.707 0.722 0.739 0.757 0.823 0.841 0.892 0.899
5 B2g 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g
0.902 0.939 0.963 0.993 1.014 1.102 1.132 1.172
14 B2u 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
1.199 1.253 1.303 1.309 1.317 1.398 1.402 1.434
6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag
1.445 1.467 1.516 1.532 1.562 1.579 1.623 1.627
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u
1.649 1.695 1.714 1.752 1.811 1.898 1.912 1.938
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
1.973 2.010 2.010 2.028 2.109 2.130 2.229 2.368
20 B3u 8 Au 19 B1g 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
2.437 2.451 2.465 2.473 2.475 2.621 2.719 3.175
9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g
3.282 3.337 4.095
23 B3u 23 B2u 23 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.394407 0.522123
2 C 0.394407 0.522123
3 C 0.394407 0.522123
4 C 0.394407 0.522123
5 H -0.394407 -0.022123
6 H -0.394407 -0.022123
7 H -0.394407 -0.022123
8 H -0.394407 -0.022123
--------------------------------------------------------
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 -20.8586 XY -0.0000 YY -22.7818
XZ 0.0000 YZ 0.0000 ZZ -27.5729
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 -136.1035 XXXY 0.0000 XXYY -32.3209
XYYY 0.0000 YYYY -118.7372 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -32.9757 XYZZ 0.0000 YYZZ -30.3434
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.2460
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb110:03:052021MonFeb110:03:052021\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: 88.02s(wall), 84.31s(cpu)
Mon Feb 1 10:03:05 2021
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