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input and output
2021-02-01 15:17:49 +01:00
Running Job 1 of 1 AVTZ/CBD_sf_td_m06_2x_avtz.inp
qchem AVTZ/CBD_sf_td_m06_2x_avtz.inp_16751.0 /mnt/beegfs/tmpdir/qchem16751/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_m06_2x_avtz.inp_16751.0 /mnt/beegfs/tmpdir/qchem16751/
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 10:03:07 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem16751//
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-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: 0.5400 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 -155.7339796787 1.22e-02
2 -154.5650556618 1.06e-03
3 -154.5807382302 8.66e-04
4 -154.6094591823 8.30e-05
5 -154.6097814106 1.41e-05
6 -154.6097923453 3.87e-06
7 -154.6097935902 9.02e-07
8 -154.6097937599 2.09e-07
9 -154.6097937381 3.35e-08
10 -154.6097937264 4.47e-09
11 -154.6097937712 4.86e-09
12 -154.6097937060 1.30e-09
13 -154.6097937379 1.76e-09
14 -154.6097938036 4.05e-09
15 -154.6097937511 2.48e-09
16 -154.6097937510 1.30e-09
17 -154.6097937241 1.70e-09
18 -154.6097937131 1.61e-09
19 -154.6097937285 1.65e-09
20 -154.6097937147 1.33e-09
21 -154.6097937398 1.70e-09
22 -154.6097937027 1.44e-09
23 -154.6097937612 1.84e-09
24 -154.6097937773 4.60e-09
25 -154.6097937600 2.68e-09
26 -154.6097936919 2.53e-09
27 -154.6097936802 2.14e-09
28 -154.6097937262 2.09e-09
29 -154.6097937218 7.85e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 582.01s wall 582.00s
<S^2> = 2.005294811
SCF energy in the final basis set = -154.6097937218
Total energy in the final basis set = -154.6097937218
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 0.008223 0.000790
2 0 20 0.002224 0.000488
3 0 20 0.001370 0.000538
4 1 19 0.001266 0.000583
5 8 12 0.001756 0.000676
6 11 9 0.000399 0.000164
7 13 7 0.000092 0.000038
8 17 3 0.000020 0.000008
9 19 1 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) = -1.8515
Total energy for state 1: -154.67783353 au
<S**2> : 0.0288
S( 1) --> S( 2) amplitude = 0.1683 alpha
S( 2) --> S( 1) amplitude = 0.9690 alpha
Excited state 2: excitation energy (eV) = -0.3898
Total energy for state 2: -154.62411990 au
<S**2> : 2.0140
S( 1) --> S( 1) amplitude = 0.6962 alpha
S( 2) --> S( 2) amplitude = 0.6832 alpha
S( 2) --> V( 12) amplitude = -0.1707 alpha
Excited state 3: excitation energy (eV) = 0.9194
Total energy for state 3: -154.57600515 au
<S**2> : 0.0174
S( 1) --> S( 1) amplitude = 0.7015 alpha
S( 2) --> S( 2) amplitude = -0.6958 alpha
Excited state 4: excitation energy (eV) = 2.5055
Total energy for state 4: -154.51771856 au
<S**2> : 0.0396
S( 1) --> S( 2) amplitude = 0.9455 alpha
S( 1) --> V( 12) amplitude = -0.2118 alpha
S( 2) --> S( 1) amplitude = -0.1979 alpha
Excited state 5: excitation energy (eV) = 3.1664
Total energy for state 5: -154.49343094 au
<S**2> : 1.0074
S( 2) --> V( 1) amplitude = 0.9555 alpha
S( 2) --> V( 7) amplitude = -0.1735 alpha
S( 2) --> V( 14) amplitude = -0.1983 alpha
Excited state 6: excitation energy (eV) = 3.4204
Total energy for state 6: -154.48409567 au
<S**2> : 1.0153
D( 13) --> S( 1) amplitude = -0.7941
S( 2) --> V( 2) amplitude = 0.5090 alpha
S( 2) --> V( 8) amplitude = -0.2197 alpha
S( 2) --> V( 20) amplitude = -0.1733 alpha
Excited state 7: excitation energy (eV) = 3.5645
Total energy for state 7: -154.47880094 au
<S**2> : 1.0100
D( 13) --> S( 1) amplitude = 0.5713
S( 2) --> V( 2) amplitude = 0.7616 alpha
S( 2) --> V( 8) amplitude = -0.2363 alpha
Excited state 8: excitation energy (eV) = 3.7021
Total energy for state 8: -154.47374483 au
<S**2> : 1.0085
S( 2) --> V( 3) amplitude = 0.9453 alpha
S( 2) --> V( 9) amplitude = 0.2840 alpha
Excited state 9: excitation energy (eV) = 3.8128
Total energy for state 9: -154.46967448 au
<S**2> : 1.0076
D( 12) --> S( 1) amplitude = 0.5914
S( 2) --> V( 11) amplitude = 0.5667 alpha
S( 2) --> V( 21) amplitude = -0.5305 alpha
Excited state 10: excitation energy (eV) = 3.9367
Total energy for state 10: -154.46512309 au
<S**2> : 1.0068
S( 2) --> V( 5) amplitude = 0.9918 alpha
Excited state 11: excitation energy (eV) = 4.3530
Total energy for state 11: -154.44982336 au
<S**2> : 1.0072
S( 2) --> V( 1) amplitude = 0.1927 alpha
S( 2) --> V( 6) amplitude = 0.4266 alpha
S( 2) --> V( 7) amplitude = 0.8543 alpha
S( 2) --> V( 22) amplitude = 0.1751 alpha
Excited state 12: excitation energy (eV) = 4.4436
Total energy for state 12: -154.44649385 au
<S**2> : 1.0086
S( 2) --> V( 4) amplitude = 0.9286 alpha
S( 2) --> V( 13) amplitude = 0.3195 alpha
Excited state 13: excitation energy (eV) = 4.7424
Total energy for state 13: -154.43551523 au
<S**2> : 1.0074
S( 2) --> V( 6) amplitude = 0.8874 alpha
S( 2) --> V( 7) amplitude = -0.4398 alpha
Excited state 14: excitation energy (eV) = 4.9618
Total energy for state 14: -154.42744936 au
<S**2> : 1.0094
S( 2) --> V( 2) amplitude = 0.3552 alpha
S( 2) --> V( 8) amplitude = 0.7332 alpha
S( 2) --> V( 15) amplitude = -0.1732 alpha
S( 2) --> V( 20) amplitude = 0.5071 alpha
Excited state 15: excitation energy (eV) = 5.2093
Total energy for state 15: -154.41835566 au
<S**2> : 1.0025
S( 2) --> V( 10) amplitude = 0.9839 alpha
Excited state 16: excitation energy (eV) = 5.2565
Total energy for state 16: -154.41662054 au
<S**2> : 1.0159
D( 10) --> S( 1) amplitude = -0.5022
D( 13) --> S( 2) amplitude = -0.8279
D( 13) --> V( 12) amplitude = 0.1905
Excited state 17: excitation energy (eV) = 5.3639
Total energy for state 17: -154.41267224 au
<S**2> : 1.0319
D( 11) --> S( 1) amplitude = -0.9617
Excited state 18: excitation energy (eV) = 5.4275
Total energy for state 18: -154.41033592 au
<S**2> : 1.0103
S( 1) --> V( 1) amplitude = 0.9334 alpha
S( 1) --> V( 7) amplitude = -0.1801 alpha
S( 1) --> V( 14) amplitude = -0.2005 alpha
Excited state 19: excitation energy (eV) = 5.4744
Total energy for state 19: -154.40861461 au
<S**2> : 1.0049
S( 2) --> S( 2) amplitude = 0.2128 alpha
S( 2) --> V( 12) amplitude = 0.9626 alpha
Excited state 20: excitation energy (eV) = 5.5529
Total energy for state 20: -154.40573004 au
<S**2> : 1.0075
S( 2) --> V( 3) amplitude = -0.2742 alpha
S( 2) --> V( 9) amplitude = 0.9132 alpha
S( 2) --> V( 16) amplitude = 0.1947 alpha
S( 2) --> V( 24) amplitude = 0.1624 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 607.17s
System time 0.00s
Wall time 613.06s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.563 -10.563 -10.562 -10.562 -0.993 -0.782 -0.706 -0.605
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.599 -0.469 -0.469 -0.462 -0.385 -0.277 -0.193
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
-0.002 0.006 0.008 0.025 0.058 0.058 0.068 0.069
5 Ag 4 B3u 4 B2u 3 B1g 6 Ag 2 B1u 1 Au 7 Ag
0.071 0.073 0.076 0.078 0.097 0.098 0.099 0.105
5 B3u 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
0.114 0.127 0.154 0.167 0.183 0.185 0.216 0.216
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 8 B2u 6 B1g
0.226 0.239 0.251 0.258 0.268 0.271 0.273 0.280
3 B1u 10 Ag 7 B1g 9 B3u 11 Ag 9 B2u 3 B2g 3 B3g
0.286 0.293 0.305 0.318 0.341 0.342 0.348 0.354
8 B1g 4 B1u 10 B3u 12 Ag 3 Au 4 B3g 4 B2g 10 B2u
0.363 0.366 0.384 0.393 0.402 0.412 0.415 0.417
13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 14 Ag 12 B2u 5 B1u
0.426 0.437 0.438 0.441 0.454 0.500 0.503 0.509
10 B1g 13 B3u 13 B2u 4 Au 6 B1u 5 B2g 11 B1g 5 Au
0.516 0.518 0.558 0.572 0.597 0.624 0.627 0.655
12 B1g 5 B3g 14 B3u 13 B1g 15 Ag 16 Ag 14 B2u 15 B2u
0.657 0.658 0.664 0.674 0.703 0.712 0.739 0.774
6 B2g 14 B1g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
0.774 0.777 0.792 0.826 0.831 0.838 0.839 0.841
15 B1g 16 B2u 8 B1u 17 B3u 18 Ag 7 B3g 7 B2g 17 B2u
0.844 0.855 0.891 0.901 0.909 0.926 0.946 0.948
16 B1g 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g 18 B3u 18 B2u
0.957 0.986 0.988 0.996 1.011 1.015 1.038 1.048
17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au 22 Ag 18 B1g
1.057 1.069 1.074 1.092 1.100 1.124 1.133 1.139
20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g
1.144 1.170 1.204 1.213 1.240 1.263 1.269 1.285
21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 21 B1g 24 Ag
1.299 1.317 1.336 1.378 1.399 1.399 1.406 1.426
9 Au 22 B2u 23 B2u 25 Ag 23 B3u 12 B1u 10 Au 11 B3g
1.437 1.516 1.528 1.533 1.554 1.565 1.620 1.622
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
1.632 1.643 1.664 1.691 1.701 1.703 1.738 1.755
25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
1.773 1.785 1.803 1.803 1.833 1.867 1.896 1.898
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g
1.921 1.962 1.971 2.027 2.046 2.055 2.127 2.146
12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
2.158 2.185 2.217 2.226 2.366 2.472 2.479 2.600
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
2.679 2.698 2.745 2.775 2.817 2.824 2.868 2.876
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 17 B1u 15 B3g
2.904 2.912 2.948 2.969 3.014 3.014 3.022 3.102
33 Ag 31 B3u 15 Au 18 B1u 32 B3u 31 B2u 34 Ag 16 B2g
3.147 3.177 3.179 3.188 3.224 3.229 3.233 3.236
32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
3.280 3.306 3.311 3.361 3.420 3.428 3.444 3.452
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B2u 18 B3g
3.453 3.503 3.530 3.535 3.583 3.586 3.612 3.635
34 B3u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u
3.690 3.697 3.709 3.718 3.725 3.745 3.812 3.827
36 B3u 19 B3g 39 Ag 36 B2u 20 B2g 34 B1g 37 B3u 20 B3g
3.842 3.858 3.861 3.910 3.939 3.943 4.001 4.006
40 Ag 38 B3u 35 B1g 37 B2u 18 Au 21 B1u 19 Au 38 B2u
4.086 4.115 4.184 4.205 4.229 4.231 4.232 4.269
36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u
4.306 4.402 4.473 4.487 4.538 4.631 4.647 4.659
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 39 B1g
4.660 4.690 4.742 4.753 4.757 4.846 4.985 5.071
22 B3g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
5.072 5.116 5.244 5.251 5.296 5.299 5.395 5.553
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
5.629 5.656 5.741 5.918 5.950 6.245 6.438 6.467
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
7.146 14.093 16.281 16.705 16.738
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
Beta MOs, Unrestricted
-- Occupied --
-10.560 -10.560 -10.559 -10.559 -0.970 -0.756 -0.682 -0.590
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.585 -0.459 -0.449 -0.382 -0.372
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.078 -0.015 0.005 0.014 0.019 0.035 0.044 0.060
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.066 0.076 0.079 0.080 0.096 0.097 0.099 0.101
7 Ag 5 B3u 5 B2u 2 B2g 1 Au 2 B3g 4 B1g 8 Ag
0.105 0.109 0.141 0.148 0.160 0.170 0.171 0.193
6 B3u 6 B2u 5 B1g 7 B3u 7 B2u 8 B3u 2 Au 9 Ag
0.212 0.221 0.225 0.240 0.242 0.252 0.261 0.266
3 B1u 8 B2u 6 B1g 7 B1g 10 Ag 4 B1u 11 Ag 3 B2g
0.268 0.273 0.280 0.293 0.299 0.310 0.317 0.321
9 B3u 3 B3g 9 B2u 8 B1g 4 B3g 4 B2g 10 B3u 12 Ag
0.339 0.350 0.360 0.362 0.387 0.393 0.397 0.400
3 Au 10 B2u 13 Ag 11 B3u 12 B3u 4 Au 9 B1g 11 B2u
0.402 0.404 0.421 0.424 0.430 0.439 0.451 0.452
5 B1u 14 Ag 12 B2u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u
0.473 0.477 0.488 0.513 0.542 0.544 0.577 0.609
5 B2g 11 B1g 5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag
0.616 0.625 0.626 0.626 0.638 0.643 0.684 0.708
14 B2u 15 B2u 6 B2g 14 B1g 15 B3u 6 B3g 17 Ag 16 B3u
0.731 0.762 0.778 0.781 0.781 0.808 0.810 0.815
6 Au 7 B1u 8 B1u 15 B1g 16 B2u 17 B3u 7 B3g 7 B2g
0.823 0.825 0.848 0.854 0.885 0.886 0.896 0.908
17 B2u 18 Ag 19 Ag 16 B1g 8 B2g 20 Ag 8 B3g 9 B1u
0.919 0.921 0.928 0.975 0.979 0.981 0.989 0.994
18 B2u 18 B3u 17 B1g 19 B2u 19 B3u 21 Ag 10 B1u 7 Au
1.021 1.039 1.050 1.056 1.065 1.096 1.105 1.110
22 Ag 18 B1g 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 10 B3g
1.119 1.123 1.124 1.141 1.192 1.193 1.237 1.239
10 B2g 19 B1g 21 B3u 21 B2u 20 B1g 11 B1u 21 B1g 23 Ag
1.250 1.282 1.290 1.315 1.328 1.373 1.378 1.399
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u
1.400 1.430 1.437 1.496 1.521 1.523 1.550 1.554
12 B1u 11 B3g 11 B2g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u
1.595 1.617 1.620 1.624 1.666 1.668 1.683 1.710
11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
1.741 1.766 1.776 1.781 1.792 1.806 1.839 1.858
24 B1g 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 28 Ag 27 B3u
1.873 1.885 1.904 1.950 1.975 2.020 2.031 2.056
12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u
2.119 2.153 2.153 2.176 2.200 2.231 2.394 2.498
13 Au 14 Au 29 B2u 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u
2.504 2.586 2.685 2.720 2.747 2.805 2.826 2.871
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
2.913 2.914 2.930 2.931 2.985 3.019 3.021 3.024
15 B3g 33 Ag 17 B1u 31 B3u 15 Au 31 B2u 18 B1u 32 B3u
3.029 3.159 3.160 3.211 3.216 3.222 3.231 3.256
34 Ag 16 B2g 32 B2u 35 Ag 31 B1g 19 B1u 16 B3g 36 Ag
3.263 3.269 3.318 3.345 3.349 3.383 3.436 3.451
17 B3g 33 B3u 33 B2u 20 B1u 17 B2g 18 B2g 37 Ag 32 B1g
3.451 3.459 3.473 3.522 3.558 3.571 3.584 3.592
34 B2u 34 B3u 18 B3g 19 B2g 35 B3u 33 B1g 38 Ag 16 Au
3.631 3.655 3.705 3.725 3.732 3.741 3.755 3.786
17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g
3.834 3.861 3.862 3.863 3.864 3.939 3.965 3.997
37 B3u 35 B1g 20 B3g 40 Ag 38 B3u 37 B2u 21 B1u 18 Au
4.013 4.037 4.117 4.136 4.202 4.220 4.256 4.262
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g
4.287 4.288 4.334 4.423 4.478 4.542 4.546 4.639
40 B2u 20 Au 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
4.654 4.679 4.684 4.737 4.750 4.767 4.812 4.880
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
5.013 5.100 5.126 5.167 5.287 5.298 5.333 5.348
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
5.433 5.594 5.684 5.688 5.806 5.972 6.000 6.290
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
6.475 6.516 7.182 14.096 16.285 16.717 16.750
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 -0.477926 0.472962
2 C -0.477926 0.472962
3 C -0.477926 0.472962
4 C -0.477926 0.472962
5 H 0.477926 0.027038
6 H 0.477926 0.027038
7 H 0.477926 0.027038
8 H 0.477926 0.027038
--------------------------------------------------------
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 -20.8593 XY 0.0000 YY -22.7609
XZ 0.0000 YZ 0.0000 ZZ -27.5481
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 -135.3020 XXXY 0.0000 XXYY -32.8368
XYYY 0.0000 YYYY -117.6906 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -32.9504 XYZZ 0.0000 YYZZ -30.2829
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.7389
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb110:23:032021MonFeb110:23:032021\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: 1196.10s(wall), 1189.70s(cpu)
Mon Feb 1 10:23:03 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
* *
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