loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity
272a80f7da
CBD/SF-TDDFT/bhhlyp/AVTZ/CBD_sf_td_bhhlyp_avtz.log

575 lines
29 KiB
Plaintext
Raw Normal View History

input and output
2021-01-25 17:35:21 +01:00
Running Job 1 of 1 AVTZ/CBD_sf_td_bhhlyp_avtz.inp
qchem AVTZ/CBD_sf_td_bhhlyp_avtz.inp_40806.0 /mnt/beegfs/tmpdir/qchem40806/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_bhhlyp_avtz.inp_40806.0 /mnt/beegfs/tmpdir/qchem40806/
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 Jan 25 11:41:49 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem40806//
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 -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 = BHHLYP
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 = 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-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: 0.5000 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 -155.6487413364 1.23e-02
2 -154.5475667217 9.91e-04
3 -154.5663864362 7.61e-04
4 -154.5892396056 8.79e-05
5 -154.5895907495 1.17e-05
6 -154.5895994422 4.07e-06
7 -154.5896012313 1.04e-06
8 -154.5896013325 2.06e-07
9 -154.5896013652 3.78e-08
10 -154.5896013569 6.22e-09
11 -154.5896013582 1.74e-09
12 -154.5896013904 2.58e-09
13 -154.5896013595 1.35e-09
14 -154.5896013964 1.93e-09
15 -154.5896013579 2.40e-09
16 -154.5896013222 6.06e-09
17 -154.5896013781 8.54e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 131.57s wall 132.00s
<S^2> = 2.008683796
SCF energy in the final basis set = -154.5896013781
Total energy in the final basis set = -154.5896013781
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 0.007466 0.000725
2 0 20 0.001862 0.000439
3 0 20 0.000655 0.000241
4 4 16 0.000972 0.000620
5 9 11 0.000228 0.000116
6 12 8 0.000250 0.000152
7 15 5 0.000094 0.000044
8 18 2 0.000026 0.000013
9 18 2 0.000009 0.000002
10 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) = -1.0049
Total energy for state 1: -154.62653050 au
<S**2> : 0.0285
S( 2) --> S( 1) amplitude = 0.9751 alpha
Excited state 2: excitation energy (eV) = 0.5353
Total energy for state 2: -154.56992978 au
<S**2> : 2.0172
S( 1) --> S( 1) amplitude = -0.6738 alpha
S( 2) --> S( 2) amplitude = 0.7060 alpha
S( 2) --> V( 13) amplitude = -0.1747 alpha
Excited state 3: excitation energy (eV) = 1.7268
Total energy for state 3: -154.52614082 au
<S**2> : 0.0256
S( 1) --> S( 1) amplitude = 0.7248 alpha
S( 2) --> S( 2) amplitude = 0.6724 alpha
Excited state 4: excitation energy (eV) = 3.4097
Total energy for state 4: -154.46429559 au
<S**2> : 0.0410
S( 1) --> S( 2) amplitude = 0.9509 alpha
S( 1) --> V( 13) amplitude = -0.2135 alpha
S( 2) --> S( 1) amplitude = 0.1739 alpha
Excited state 5: excitation energy (eV) = 3.5908
Total energy for state 5: -154.45764082 au
<S**2> : 1.0102
S( 2) --> V( 1) amplitude = 0.9709 alpha
S( 2) --> V( 14) amplitude = 0.2230 alpha
Excited state 6: excitation energy (eV) = 3.8986
Total energy for state 6: -154.44633207 au
<S**2> : 1.0107
S( 2) --> V( 2) amplitude = 0.9143 alpha
S( 2) --> V( 7) amplitude = 0.3359 alpha
Excited state 7: excitation energy (eV) = 4.0192
Total energy for state 7: -154.44189907 au
<S**2> : 1.0108
S( 2) --> V( 3) amplitude = 0.9535 alpha
S( 2) --> V( 9) amplitude = 0.2691 alpha
Excited state 8: excitation energy (eV) = 4.3732
Total energy for state 8: -154.42888836 au
<S**2> : 1.0203
D( 13) --> S( 1) amplitude = 0.9719
Excited state 9: excitation energy (eV) = 4.6574
Total energy for state 9: -154.41844527 au
<S**2> : 1.0091
S( 2) --> V( 5) amplitude = 0.9942 alpha
Excited state 10: excitation energy (eV) = 4.6685
Total energy for state 10: -154.41803597 au
<S**2> : 1.0106
S( 2) --> V( 4) amplitude = 0.9455 alpha
S( 2) --> V( 11) amplitude = -0.2956 alpha
Excited state 11: excitation energy (eV) = 4.7988
Total energy for state 11: -154.41324803 au
<S**2> : 1.0098
D( 12) --> S( 1) amplitude = -0.5529
S( 2) --> V( 12) amplitude = 0.5793 alpha
S( 2) --> V( 20) amplitude = 0.5656 alpha
Excited state 12: excitation energy (eV) = 4.9708
Total energy for state 12: -154.40692755 au
<S**2> : 1.0102
S( 2) --> V( 6) amplitude = 0.2265 alpha
S( 2) --> V( 8) amplitude = 0.9378 alpha
S( 2) --> V( 22) amplitude = 0.1761 alpha
Excited state 13: excitation energy (eV) = 5.2352
Total energy for state 13: -154.39721213 au
<S**2> : 1.0103
S( 2) --> V( 6) amplitude = 0.9648 alpha
S( 2) --> V( 8) amplitude = -0.2298 alpha
Excited state 14: excitation energy (eV) = 5.2770
Total energy for state 14: -154.39567669 au
<S**2> : 1.0115
S( 2) --> V( 2) amplitude = -0.3471 alpha
S( 2) --> V( 7) amplitude = 0.7897 alpha
S( 2) --> V( 15) amplitude = 0.1629 alpha
S( 2) --> V( 18) amplitude = 0.1512 alpha
S( 2) --> V( 19) amplitude = 0.4192 alpha
Excited state 15: excitation energy (eV) = 5.7699
Total energy for state 15: -154.37756038 au
<S**2> : 1.0046
S( 2) --> V( 10) amplitude = 0.9870 alpha
Excited state 16: excitation energy (eV) = 5.8076
Total energy for state 16: -154.37617485 au
<S**2> : 1.0106
S( 2) --> V( 3) amplitude = -0.2785 alpha
S( 2) --> V( 9) amplitude = 0.9381 alpha
S( 2) --> V( 23) amplitude = -0.1593 alpha
Excited state 17: excitation energy (eV) = 5.9046
Total energy for state 17: -154.37261062 au
<S**2> : 1.0061
S( 2) --> S( 2) amplitude = 0.2135 alpha
S( 2) --> V( 13) amplitude = 0.9681 alpha
Excited state 18: excitation energy (eV) = 5.9148
Total energy for state 18: -154.37223716 au
<S**2> : 1.0133
S( 1) --> V( 1) amplitude = 0.9281 alpha
S( 1) --> V( 14) amplitude = 0.2248 alpha
S( 2) --> V( 4) amplitude = 0.1566 alpha
S( 2) --> V( 11) amplitude = 0.2131 alpha
Excited state 19: excitation energy (eV) = 6.1485
Total energy for state 19: -154.36364706 au
<S**2> : 1.0295
D( 11) --> S( 1) amplitude = 0.9524
S( 2) --> V( 11) amplitude = -0.1811 alpha
Excited state 20: excitation energy (eV) = 6.1761
Total energy for state 20: -154.36263554 au
<S**2> : 1.0152
D( 10) --> S( 1) amplitude = 0.1896
D( 13) --> S( 2) amplitude = -0.3685
S( 1) --> V( 2) amplitude = 0.7982 alpha
S( 1) --> V( 7) amplitude = 0.3286 alpha
S( 2) --> V( 16) amplitude = 0.1817 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 575.43s
System time 0.00s
Wall time 583.28s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.608 -10.608 -10.607 -10.607 -1.007 -0.796 -0.715 -0.605
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.603 -0.474 -0.465 -0.465 -0.386 -0.279 -0.192
3 Ag 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.010 0.019 0.020 0.036 0.062 0.069 0.075 0.081
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au 6 Ag 5 B3u
0.083 0.086 0.089 0.092 0.101 0.106 0.112 0.114
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u
0.132 0.149 0.169 0.176 0.187 0.201 0.224 0.225
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 8 B2u 6 B1g
0.229 0.246 0.264 0.268 0.279 0.281 0.284 0.284
3 B1u 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u 4 B1u 11 Ag
0.287 0.300 0.326 0.334 0.338 0.342 0.343 0.378
3 B3g 8 B1g 10 B3u 4 B3g 12 Ag 3 Au 4 B2g 10 B2u
0.382 0.391 0.408 0.410 0.423 0.427 0.436 0.439
13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 14 Ag 12 B2u
0.444 0.457 0.457 0.458 0.480 0.500 0.509 0.514
4 Au 10 B1g 13 B2u 13 B3u 6 B1u 5 Au 5 B2g 11 B1g
0.525 0.542 0.575 0.589 0.614 0.644 0.653 0.662
5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 15 B2u
0.669 0.669 0.670 0.682 0.711 0.745 0.760 0.784
14 B1g 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
0.801 0.806 0.812 0.842 0.847 0.848 0.849 0.861
8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u
0.875 0.879 0.918 0.924 0.928 0.938 0.957 0.961
16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u
0.970 1.008 1.009 1.011 1.015 1.034 1.052 1.076
17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au 22 Ag 20 B2u
1.076 1.094 1.094 1.111 1.119 1.150 1.150 1.152
18 B1g 8 Au 20 B3u 9 B2g 9 B3g 10 B3g 10 B2g 19 B1g
1.167 1.187 1.232 1.236 1.278 1.289 1.293 1.310
21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g 22 B3u 24 Ag
1.321 1.344 1.369 1.415 1.421 1.430 1.438 1.469
9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 12 B1u 11 B3g
1.476 1.549 1.570 1.572 1.599 1.608 1.656 1.671
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
1.673 1.683 1.711 1.729 1.744 1.752 1.785 1.806
25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
1.821 1.834 1.850 1.855 1.896 1.921 1.946 1.952
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g
1.953 2.017 2.024 2.091 2.092 2.122 2.185 2.210
12 Au 14 B2g 29 Ag 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
2.220 2.243 2.268 2.290 2.445 2.545 2.564 2.672
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
2.779 2.788 2.825 2.858 2.915 2.939 2.966 2.985
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
3.003 3.005 3.036 3.095 3.111 3.114 3.137 3.226
33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
3.252 3.291 3.298 3.314 3.325 3.328 3.360 3.361
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
3.392 3.406 3.437 3.484 3.527 3.548 3.571 3.576
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 18 B3g
3.578 3.636 3.655 3.665 3.687 3.716 3.746 3.766
34 B2u 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u
3.813 3.836 3.847 3.848 3.870 3.887 3.952 3.953
36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u
3.968 3.987 3.998 4.056 4.103 4.105 4.143 4.151
35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 19 Au 38 B2u
4.239 4.278 4.348 4.372 4.372 4.400 4.406 4.414
36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u
4.452 4.575 4.630 4.670 4.698 4.809 4.820 4.836
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
4.848 4.854 4.922 4.936 4.964 5.030 5.146 5.244
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
5.259 5.308 5.445 5.460 5.492 5.508 5.589 5.791
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
5.849 5.859 5.950 6.144 6.163 6.502 6.699 6.718
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
7.419 14.320 16.538 16.969 17.004
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
Beta MOs, Unrestricted
-- Occupied --
-10.600 -10.600 -10.599 -10.599 -0.978 -0.761 -0.686 -0.594
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.588 -0.467 -0.454 -0.378 -0.359
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
-0.062 0.002 0.009 0.019 0.020 0.036 0.063 0.073
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.082 0.082 0.086 0.094 0.102 0.103 0.103 0.106
5 B3u 7 Ag 5 B2u 2 B2g 4 B1g 1 Au 2 B3g 8 Ag
0.111 0.114 0.147 0.175 0.178 0.184 0.187 0.203
6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag
0.227 0.230 0.230 0.245 0.264 0.270 0.282 0.284
8 B2u 6 B1g 3 B1u 10 Ag 7 B1g 9 B3u 9 B2u 3 B2g
0.285 0.291 0.291 0.301 0.333 0.339 0.343 0.347
11 Ag 3 B3g 4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 4 B2g
0.362 0.378 0.381 0.389 0.414 0.418 0.431 0.435
3 Au 10 B2u 13 Ag 11 B3u 12 B3u 9 B1g 11 B2u 14 Ag
0.436 0.443 0.447 0.459 0.460 0.462 0.490 0.498
5 B1u 12 B2u 4 Au 13 B3u 13 B2u 10 B1g 6 B1u 5 Au
0.518 0.518 0.532 0.543 0.575 0.588 0.613 0.645
11 B1g 5 B2g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u
0.653 0.663 0.671 0.672 0.677 0.697 0.716 0.746
16 Ag 15 B2u 15 B3u 14 B1g 6 B2g 6 B3g 17 Ag 16 B3u
0.775 0.799 0.811 0.816 0.820 0.845 0.848 0.850
6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g
0.852 0.862 0.883 0.883 0.922 0.934 0.939 0.945
18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 9 B1u 8 B3g
0.965 0.967 0.974 1.010 1.014 1.017 1.018 1.042
18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 10 B1u 19 B2u 7 Au
1.054 1.076 1.077 1.097 1.097 1.127 1.134 1.156
22 Ag 18 B1g 20 B2u 20 B3u 8 Au 9 B2g 9 B3g 10 B3g
1.157 1.158 1.167 1.187 1.233 1.246 1.280 1.290
10 B2g 19 B1g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g
1.296 1.315 1.331 1.350 1.372 1.419 1.427 1.434
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u
1.447 1.493 1.497 1.551 1.575 1.583 1.606 1.616
12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
1.671 1.677 1.682 1.693 1.713 1.735 1.754 1.770
11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
1.792 1.808 1.837 1.847 1.854 1.863 1.902 1.929
24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u
1.955 1.959 1.960 2.029 2.030 2.094 2.101 2.126
27 B2u 12 Au 26 B1g 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u
2.199 2.215 2.243 2.243 2.273 2.296 2.464 2.570
13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 15 B1u
2.574 2.675 2.783 2.799 2.831 2.888 2.925 2.956
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
2.996 3.005 3.011 3.014 3.065 3.112 3.115 3.128
15 B3g 17 B1u 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u
3.148 3.246 3.261 3.300 3.313 3.329 3.331 3.346
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 31 B1g 16 B3g 17 B3g
3.365 3.375 3.412 3.424 3.453 3.498 3.536 3.555
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
3.582 3.585 3.592 3.650 3.673 3.681 3.707 3.725
34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag
3.754 3.772 3.823 3.852 3.855 3.861 3.883 3.912
17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g
3.954 3.957 3.985 3.999 4.002 4.059 4.112 4.129
37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au
4.157 4.161 4.250 4.281 4.358 4.377 4.379 4.415
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 40 B2u
4.418 4.422 4.456 4.579 4.632 4.684 4.700 4.810
21 B2g 20 Au 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
4.823 4.844 4.849 4.865 4.921 4.935 4.981 5.032
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
5.149 5.247 5.270 5.318 5.451 5.462 5.493 5.511
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
5.592 5.792 5.852 5.862 5.963 6.147 6.163 6.504
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
6.700 6.722 7.421 14.327 16.544 16.976 17.012
45 B2u 44 B1g 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 -0.507559 0.531785
2 C -0.507559 0.531785
3 C -0.507559 0.531785
4 C -0.507559 0.531785
5 H 0.507559 -0.031785
6 H 0.507559 -0.031785
7 H 0.507559 -0.031785
8 H 0.507559 -0.031785
--------------------------------------------------------
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 -20.8309 XY 0.0000 YY -22.7109
XZ 0.0000 YZ 0.0000 ZZ -27.4619
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 -134.8883 XXXY -0.0000 XXYY -32.9396
XYYY 0.0000 YYYY -117.2031 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -32.9313 XYZZ -0.0000 YYZZ -30.2618
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.6760
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonJan2511:53:452021MonJan2511:53:452021\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: 716.12s(wall), 707.51s(cpu)
Mon Jan 25 11:53:45 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
Reference in New Issue Copy Permalink