620 lines
34 KiB
Plaintext
620 lines
34 KiB
Plaintext
|
|
Running Job 1 of 1 AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp
|
|
qchem AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_17729.0 /mnt/beegfs/tmpdir/qchem17729/ 0
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_17729.0 /mnt/beegfs/tmpdir/qchem17729/
|
|
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 Sun Feb 28 16:02:28 2021
|
|
|
|
Host:
|
|
0
|
|
|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem17729//
|
|
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-CAM-B3LYP
|
|
$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 = CAM-B3LYP
|
|
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 = 10
|
|
CIS_SINGLETS = TRUE
|
|
CIS_TRIPLETS = TRUE
|
|
SCF_GUESS = CORE
|
|
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-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) 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 9126 shell pairs
|
|
There are 126486 function pairs ( 204852 Cartesian)
|
|
Smallest overlap matrix eigenvalue = 6.08E-07
|
|
Linear dependence detected in AO basis
|
|
Tighter screening thresholds may be required for diffuse basis sets
|
|
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
|
|
Number of orthogonalized atomic orbitals = 503
|
|
Maximum deviation from orthogonality = 1.349E-10
|
|
|
|
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 MOs from core Hamiltonian diagonalization
|
|
|
|
-----------------------------------------------------------------------
|
|
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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF
|
|
Correlation: 0.1900 VWN5 + 0.8100 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 -121.4123266813 1.90e-02
|
|
2 -121.9504347621 8.10e-03
|
|
3 -147.9405726258 6.92e-03
|
|
4 -153.4147455286 2.77e-03
|
|
5 -154.4434383964 1.04e-03
|
|
6 -154.5993068159 1.93e-04
|
|
7 -154.6062574277 2.29e-05
|
|
8 -154.6063716853 7.54e-06
|
|
9 -154.6063824336 1.79e-06
|
|
10 -154.6063834078 2.79e-07
|
|
11 -154.6063834308 5.41e-08
|
|
12 -154.6063834342 1.35e-08
|
|
13 -154.6063834318 2.32e-09
|
|
14 -154.6063834326 8.36e-10 Convergence criterion met
|
|
---------------------------------------
|
|
SCF time: CPU 1654.06s wall 1655.00s
|
|
<S^2> = 2.005870943
|
|
SCF energy in the final basis set = -154.6063834326
|
|
Total energy in the final basis set = -154.6063834326
|
|
|
|
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 10 0.002473 0.000362
|
|
2 0 10 0.000597 0.000094
|
|
3 0 10 0.001274 0.001132
|
|
4 3 7 0.000179 0.000146
|
|
5 7 3 0.000039 0.000020
|
|
6 6 4 0.000421 0.000393
|
|
7 8 2 0.000178 0.000159
|
|
8 8 2 0.000026 0.000020
|
|
9 9 1 0.000008 0.000003
|
|
10 10 0 0.000005 0.000001 Roots Converged
|
|
---------------------------------------------------
|
|
|
|
---------------------------------------------------
|
|
SF-DFT Excitation Energies
|
|
(The first "excited" state might be the ground state)
|
|
---------------------------------------------------
|
|
|
|
Excited state 1: excitation energy (eV) = -0.8452
|
|
Total energy for state 1: -154.63744365 au
|
|
<S**2> : 0.0146
|
|
S( 2) --> S( 1) amplitude = 0.9908 alpha
|
|
|
|
Excited state 2: excitation energy (eV) = 0.8974
|
|
Total energy for state 2: -154.57340395 au
|
|
<S**2> : 1.9899
|
|
S( 1) --> S( 1) amplitude = 0.6327 alpha
|
|
S( 2) --> S( 2) amplitude = 0.7533 alpha
|
|
S( 2) --> V( 11) amplitude = -0.1509 alpha
|
|
|
|
Excited state 3: excitation energy (eV) = 1.4733
|
|
Total energy for state 3: -154.55223919 au
|
|
<S**2> : 0.0327
|
|
S( 1) --> S( 1) amplitude = 0.7672 alpha
|
|
S( 2) --> S( 2) amplitude = -0.6266 alpha
|
|
|
|
Excited state 4: excitation energy (eV) = 3.2931
|
|
Total energy for state 4: -154.48536550 au
|
|
<S**2> : 0.0236
|
|
S( 1) --> S( 2) amplitude = 0.9716 alpha
|
|
S( 1) --> V( 11) amplitude = -0.1903 alpha
|
|
|
|
Excited state 5: excitation energy (eV) = 3.5916
|
|
Total energy for state 5: -154.47439432 au
|
|
<S**2> : 1.0076
|
|
S( 2) --> V( 1) amplitude = 0.9519 alpha
|
|
S( 2) --> V( 12) amplitude = 0.2737 alpha
|
|
|
|
Excited state 6: excitation energy (eV) = 3.9279
|
|
Total energy for state 6: -154.46203495 au
|
|
<S**2> : 1.0072
|
|
S( 2) --> V( 2) amplitude = 0.8851 alpha
|
|
S( 2) --> V( 8) amplitude = -0.3950 alpha
|
|
S( 2) --> V( 18) amplitude = 0.1822 alpha
|
|
|
|
Excited state 7: excitation energy (eV) = 4.0253
|
|
Total energy for state 7: -154.45845498 au
|
|
<S**2> : 1.0085
|
|
S( 2) --> V( 3) amplitude = 0.9230 alpha
|
|
S( 2) --> V( 9) amplitude = -0.3533 alpha
|
|
|
|
Excited state 8: excitation energy (eV) = 4.0963
|
|
Total energy for state 8: -154.45584745 au
|
|
<S**2> : 1.0125
|
|
D( 13) --> S( 1) amplitude = -0.9832
|
|
|
|
Excited state 9: excitation energy (eV) = 4.4724
|
|
Total energy for state 9: -154.44202400 au
|
|
<S**2> : 1.0068
|
|
S( 2) --> V( 5) amplitude = 0.9920 alpha
|
|
|
|
Excited state 10: excitation energy (eV) = 4.7140
|
|
Total energy for state 10: -154.43314687 au
|
|
<S**2> : 1.0077
|
|
S( 2) --> V( 4) amplitude = 0.9204 alpha
|
|
S( 2) --> V( 14) amplitude = 0.3632 alpha
|
|
|
|
---------------------------------------------------
|
|
SETman timing summary (seconds)
|
|
CPU time 12331.12s
|
|
System time 0.00s
|
|
Wall time 12334.50s
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.269 -10.268 -10.268 -10.268 -0.969 -0.771 -0.698 -0.598
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.596 -0.472 -0.468 -0.467 -0.389 -0.289 -0.207
|
|
2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.012 0.020 0.021 0.036 0.056 0.068 0.072 0.075
|
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 1 Au 5 B3u
|
|
0.076 0.078 0.078 0.079 0.094 0.096 0.102 0.103
|
|
7 Ag 5 B2u 2 B2g 2 B3g 8 Ag 4 B1g 6 B3u 6 B2u
|
|
0.116 0.132 0.153 0.165 0.177 0.179 0.194 0.195
|
|
2 Au 5 B1g 7 B3u 8 B3u 9 Ag 7 B2u 8 B2u 3 B1u
|
|
0.203 0.203 0.230 0.231 0.233 0.234 0.239 0.240
|
|
6 B1g 10 Ag 9 B3u 11 Ag 4 B1u 3 B2g 9 B2u 3 B3g
|
|
0.241 0.271 0.271 0.275 0.278 0.283 0.286 0.304
|
|
7 B1g 8 B1g 4 B3g 4 B2g 10 B3u 12 Ag 3 Au 5 B1u
|
|
0.323 0.328 0.330 0.344 0.355 0.359 0.365 0.367
|
|
13 Ag 10 B2u 11 B3u 14 Ag 9 B1g 12 B3u 11 B2u 4 Au
|
|
0.371 0.381 0.382 0.385 0.385 0.397 0.405 0.429
|
|
12 B2u 13 B3u 5 B3g 5 B2g 5 Au 13 B2u 10 B1g 6 B1u
|
|
0.432 0.436 0.459 0.462 0.464 0.468 0.488 0.501
|
|
11 B1g 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
|
|
0.513 0.522 0.524 0.540 0.562 0.577 0.587 0.593
|
|
15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u
|
|
0.603 0.604 0.611 0.629 0.635 0.647 0.664 0.675
|
|
14 B1g 7 B3g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 17 B3u
|
|
0.676 0.677 0.694 0.709 0.722 0.723 0.729 0.748
|
|
17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 18 B3u 9 B1u 21 Ag
|
|
0.748 0.774 0.776 0.777 0.784 0.784 0.787 0.823
|
|
18 B2u 10 B1u 19 B3u 19 B2u 17 B1g 22 Ag 7 Au 8 Au
|
|
0.845 0.854 0.868 0.875 0.895 0.905 0.906 0.906
|
|
20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 10 B3g 21 B2u 11 B1u
|
|
0.908 0.927 0.941 0.957 0.979 0.984 0.998 1.026
|
|
10 B2g 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u 22 B2u 24 Ag
|
|
1.033 1.042 1.049 1.064 1.066 1.071 1.075 1.081
|
|
9 Au 25 Ag 21 B1g 23 B2u 23 B3u 11 B2g 11 B3g 10 Au
|
|
1.092 1.117 1.121 1.151 1.162 1.169 1.169 1.191
|
|
24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 11 Au 22 B1g 12 B2g
|
|
1.195 1.206 1.212 1.245 1.249 1.270 1.273 1.293
|
|
25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g 28 Ag 13 B3g
|
|
1.306 1.307 1.344 1.359 1.396 1.409 1.424 1.426
|
|
13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B2g
|
|
1.428 1.479 1.503 1.514 1.514 1.526 1.537 1.551
|
|
14 B3g 25 B1g 29 Ag 15 B1u 13 Au 28 B3u 28 B2u 30 Ag
|
|
1.580 1.587 1.612 1.628 1.639 1.679 1.686 1.695
|
|
29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 27 B1g 16 B1u
|
|
1.697 1.705 1.730 1.734 1.749 1.758 1.767 1.782
|
|
30 B3u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 31 B2u 15 B3g
|
|
1.784 1.844 1.872 1.896 1.916 1.916 1.923 1.945
|
|
31 B3u 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g 32 B3u 18 B1u
|
|
1.950 1.952 1.967 1.974 1.977 1.978 1.990 2.000
|
|
17 B3g 17 B2g 33 B3u 15 Au 35 Ag 30 B1g 19 B1u 36 Ag
|
|
2.003 2.005 2.008 2.018 2.053 2.060 2.070 2.092
|
|
33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g 20 B1u 38 Ag
|
|
2.106 2.106 2.129 2.146 2.148 2.175 2.181 2.185
|
|
19 B3g 18 B2g 17 Au 39 Ag 34 B3u 35 B3u 19 B2g 34 B2u
|
|
2.198 2.208 2.247 2.257 2.261 2.263 2.286 2.296
|
|
21 B1u 35 B2u 36 B3u 22 B1u 20 B2g 36 B2u 33 B1g 40 Ag
|
|
2.297 2.300 2.303 2.315 2.315 2.325 2.328 2.346
|
|
37 B2u 21 B2g 20 B3g 23 B1u 37 B3u 21 B3g 18 Au 38 B3u
|
|
2.393 2.404 2.419 2.425 2.433 2.447 2.460 2.494
|
|
22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au 22 B3g 35 B1g
|
|
2.511 2.535 2.536 2.575 2.590 2.593 2.606 2.635
|
|
39 B3u 40 B2u 24 B1u 20 Au 23 B2g 40 B3u 36 B1g 21 Au
|
|
2.646 2.662 2.666 2.690 2.695 2.707 2.712 2.718
|
|
23 B3g 41 B3u 42 Ag 37 B1g 43 Ag 25 B1u 41 B2u 22 Au
|
|
2.774 2.783 2.842 2.887 2.901 2.917 2.938 2.952
|
|
38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au
|
|
2.957 2.978 2.988 3.010 3.021 3.059 3.070 3.093
|
|
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u
|
|
3.107 3.139 3.222 3.246 3.298 3.318 3.348 3.360
|
|
41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g
|
|
3.377 3.407 3.424 3.433 3.452 3.455 3.457 3.493
|
|
45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au 26 B3g 47 B3u
|
|
3.539 3.594 3.600 3.626 3.629 3.690 3.691 3.722
|
|
43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u
|
|
3.724 3.773 3.776 3.809 3.810 3.820 3.855 3.866
|
|
29 B1u 48 B3u 50 Ag 49 B2u 51 Ag 49 B3u 45 B1g 50 B2u
|
|
3.888 3.925 3.952 4.039 4.041 4.041 4.076 4.134
|
|
26 Au 50 B3u 46 B1g 28 B3g 47 B1g 28 B2g 29 B2g 27 Au
|
|
4.150 4.151 4.159 4.189 4.203 4.270 4.299 4.304
|
|
52 Ag 29 B3g 48 B1g 51 B3u 51 B2u 30 B1u 53 Ag 28 Au
|
|
4.367 4.402 4.433 4.437 4.444 4.471 4.485 4.596
|
|
30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u 52 B3u 53 B2u
|
|
4.686 4.697 4.784 4.813 4.816 4.818 4.987 5.032
|
|
55 Ag 53 B3u 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g
|
|
5.045 5.156 5.188 5.342 5.407 5.416 5.498 5.527
|
|
55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
|
|
5.579 5.607 5.660 5.722 5.731 5.753 5.859 5.874
|
|
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g
|
|
5.886 5.905 5.919 5.928 5.979 6.043 6.050 6.051
|
|
32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 36 B1u 60 Ag
|
|
6.068 6.080 6.105 6.172 6.188 6.192 6.226 6.250
|
|
33 B2g 33 B3g 34 B2g 32 Au 57 B2u 61 Ag 58 B2u 34 B3g
|
|
6.269 6.293 6.301 6.304 6.310 6.350 6.392 6.396
|
|
55 B1g 37 B1u 59 B3u 62 Ag 33 Au 35 B2g 56 B1g 59 B2u
|
|
6.421 6.424 6.455 6.460 6.468 6.500 6.542 6.550
|
|
60 B2u 38 B1u 60 B3u 35 B3g 36 B2g 63 Ag 57 B1g 36 B3g
|
|
6.558 6.585 6.605 6.618 6.649 6.685 6.706 6.731
|
|
39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u
|
|
6.751 6.782 6.791 6.809 6.832 6.856 6.873 6.916
|
|
58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 63 B2u 64 B3u
|
|
6.938 6.966 6.983 7.014 7.054 7.116 7.158 7.175
|
|
59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 36 Au
|
|
7.177 7.236 7.270 7.284 7.298 7.335 7.401 7.434
|
|
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
|
|
7.486 7.531 7.546 7.568 7.572 7.629 7.646 7.685
|
|
66 B3u 65 B2u 62 B1g 38 Au 68 Ag 63 B1g 66 B2u 67 B2u
|
|
7.740 7.784 7.814 7.832 7.907 7.963 8.007 8.010
|
|
39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 64 B1g 68 B3u
|
|
8.025 8.153 8.187 8.194 8.258 8.270 8.300 8.372
|
|
40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 71 Ag 42 B3g
|
|
8.390 8.455 8.463 8.468 8.483 8.564 8.591 8.670
|
|
42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 67 B1g 72 Ag
|
|
8.723 8.734 8.795 8.816 8.843 8.954 8.960 8.984
|
|
70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 69 B1g
|
|
8.991 9.164 9.176 9.186 9.193 9.237 9.268 9.283
|
|
73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au 70 B1g 44 B3g
|
|
9.343 9.363 9.374 9.432 9.478 9.520 9.560 9.609
|
|
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
|
|
9.635 9.748 9.809 9.845 9.865 9.900 9.921 10.059
|
|
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
|
|
10.243 10.303 10.316 10.362 10.377 10.476 10.498 10.665
|
|
46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
|
|
10.817 10.884 11.053 11.162 11.321 11.360 11.409 12.264
|
|
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
|
|
12.412 12.910 13.039 13.792 25.108 25.268 25.374 25.597
|
|
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.261 -10.261 -10.260 -10.260 -0.946 -0.742 -0.674 -0.590
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.580 -0.464 -0.456 -0.381 -0.381
|
|
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
|
|
-- Virtual --
|
|
-0.064 0.001 0.011 0.019 0.020 0.035 0.055 0.066
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
|
0.075 0.075 0.078 0.080 0.085 0.094 0.095 0.096
|
|
7 Ag 5 B3u 5 B2u 2 B2g 2 B3g 8 Ag 1 Au 4 B1g
|
|
0.100 0.102 0.131 0.161 0.164 0.164 0.179 0.180
|
|
6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag
|
|
0.196 0.196 0.202 0.207 0.230 0.231 0.234 0.239
|
|
3 B1u 8 B2u 10 Ag 6 B1g 11 Ag 9 B3u 4 B1u 7 B1g
|
|
0.239 0.239 0.249 0.269 0.271 0.273 0.283 0.285
|
|
3 B2g 9 B2u 3 B3g 4 B3g 8 B1g 4 B2g 12 Ag 10 B3u
|
|
0.302 0.307 0.323 0.328 0.329 0.342 0.360 0.363
|
|
3 Au 5 B1u 13 Ag 10 B2u 11 B3u 14 Ag 12 B3u 11 B2u
|
|
0.364 0.365 0.377 0.381 0.381 0.382 0.385 0.402
|
|
4 Au 9 B1g 12 B2u 5 B3g 13 B3u 5 Au 5 B2g 13 B2u
|
|
0.410 0.433 0.435 0.435 0.456 0.460 0.463 0.468
|
|
10 B1g 11 B1g 6 B1u 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag
|
|
0.488 0.501 0.514 0.522 0.532 0.551 0.563 0.585
|
|
16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u
|
|
0.600 0.607 0.609 0.610 0.614 0.630 0.638 0.654
|
|
6 Au 8 B1u 7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u
|
|
0.665 0.676 0.676 0.680 0.695 0.714 0.725 0.728
|
|
19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 18 B3u
|
|
0.736 0.747 0.751 0.775 0.776 0.779 0.784 0.788
|
|
9 B1u 21 Ag 18 B2u 10 B1u 19 B3u 19 B2u 22 Ag 7 Au
|
|
0.790 0.824 0.845 0.855 0.876 0.884 0.895 0.905
|
|
17 B1g 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u
|
|
0.907 0.910 0.914 0.930 0.949 0.955 0.978 0.985
|
|
10 B3g 10 B2g 11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u
|
|
0.999 1.029 1.036 1.044 1.052 1.067 1.067 1.086
|
|
22 B2u 24 Ag 9 Au 25 Ag 21 B1g 23 B2u 23 B3u 10 Au
|
|
1.087 1.093 1.097 1.120 1.132 1.154 1.166 1.169
|
|
11 B2g 11 B3g 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g
|
|
1.177 1.196 1.201 1.212 1.225 1.249 1.254 1.272
|
|
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g
|
|
1.278 1.301 1.311 1.316 1.346 1.363 1.402 1.412
|
|
28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
|
|
1.425 1.433 1.433 1.488 1.507 1.523 1.527 1.528
|
|
27 B2u 14 B2g 14 B3g 25 B1g 29 Ag 13 Au 28 B3u 15 B1u
|
|
1.538 1.554 1.582 1.593 1.616 1.632 1.639 1.685
|
|
28 B2u 30 Ag 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 27 B1g
|
|
1.686 1.698 1.703 1.707 1.738 1.740 1.751 1.766
|
|
30 B2u 30 B3u 16 B1u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g
|
|
1.770 1.783 1.792 1.851 1.881 1.896 1.921 1.921
|
|
31 B2u 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag
|
|
1.924 1.949 1.955 1.960 1.969 1.979 1.982 1.984
|
|
32 B3u 18 B1u 17 B2g 17 B3g 33 B3u 35 Ag 30 B1g 15 Au
|
|
1.997 2.005 2.006 2.008 2.015 2.024 2.056 2.069
|
|
19 B1u 33 B2u 31 B1g 36 Ag 16 Au 37 Ag 32 B1g 18 B3g
|
|
2.086 2.094 2.117 2.124 2.133 2.151 2.161 2.182
|
|
20 B1u 38 Ag 18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u
|
|
2.195 2.201 2.211 2.215 2.250 2.267 2.270 2.279
|
|
34 B2u 19 B2g 21 B1u 35 B2u 36 B3u 36 B2u 22 B1u 20 B2g
|
|
2.291 2.303 2.306 2.314 2.321 2.322 2.325 2.340
|
|
33 B1g 37 B2u 40 Ag 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g
|
|
2.351 2.352 2.400 2.410 2.426 2.438 2.445 2.459
|
|
18 Au 38 B3u 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au
|
|
2.472 2.510 2.518 2.546 2.546 2.585 2.600 2.604
|
|
22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u
|
|
2.612 2.654 2.656 2.671 2.674 2.694 2.706 2.717
|
|
36 B1g 21 Au 23 B3g 42 Ag 41 B3u 37 B1g 43 Ag 41 B2u
|
|
2.718 2.730 2.782 2.792 2.846 2.892 2.913 2.924
|
|
25 B1u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u
|
|
2.943 2.961 2.963 2.983 2.994 3.024 3.026 3.067
|
|
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
|
|
3.078 3.103 3.112 3.150 3.234 3.251 3.316 3.324
|
|
24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag
|
|
3.361 3.377 3.386 3.412 3.429 3.455 3.458 3.464
|
|
25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au
|
|
3.474 3.503 3.548 3.614 3.618 3.637 3.649 3.695
|
|
26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u
|
|
3.699 3.731 3.734 3.779 3.780 3.814 3.814 3.828
|
|
44 B1g 28 B1u 29 B1u 48 B3u 50 Ag 49 B2u 51 Ag 49 B3u
|
|
3.868 3.876 3.915 3.933 3.959 4.051 4.052 4.057
|
|
45 B1g 50 B2u 26 Au 50 B3u 46 B1g 28 B2g 47 B1g 28 B3g
|
|
4.090 4.154 4.160 4.162 4.168 4.194 4.207 4.283
|
|
29 B2g 27 Au 52 Ag 29 B3g 48 B1g 51 B3u 51 B2u 30 B1u
|
|
4.306 4.316 4.381 4.410 4.450 4.450 4.452 4.474
|
|
53 Ag 28 Au 30 B3g 54 Ag 49 B1g 30 B2g 29 Au 52 B2u
|
|
4.489 4.601 4.689 4.703 4.797 4.825 4.831 4.835
|
|
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
|
|
4.990 5.040 5.052 5.163 5.192 5.348 5.429 5.432
|
|
51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
|
|
5.524 5.543 5.596 5.620 5.687 5.741 5.755 5.782
|
|
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
|
|
5.872 5.897 5.903 5.928 5.941 5.955 5.989 6.061
|
|
59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 60 Ag
|
|
6.063 6.077 6.087 6.119 6.148 6.201 6.207 6.213
|
|
58 B3u 36 B1u 33 B2g 33 B3g 34 B2g 57 B2u 32 Au 61 Ag
|
|
6.249 6.274 6.289 6.315 6.325 6.326 6.339 6.365
|
|
58 B2u 34 B3g 55 B1g 37 B1u 62 Ag 59 B3u 33 Au 35 B2g
|
|
6.411 6.415 6.438 6.439 6.473 6.478 6.483 6.514
|
|
56 B1g 59 B2u 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag
|
|
6.561 6.564 6.583 6.589 6.615 6.630 6.666 6.706
|
|
57 B1g 36 B3g 39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u
|
|
6.717 6.749 6.761 6.788 6.807 6.818 6.852 6.876
|
|
37 B3g 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u
|
|
6.884 6.929 6.959 6.991 7.000 7.035 7.071 7.138
|
|
63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g
|
|
7.182 7.183 7.202 7.264 7.291 7.309 7.323 7.340
|
|
61 B1g 67 Ag 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u
|
|
7.421 7.462 7.490 7.541 7.555 7.576 7.590 7.650
|
|
37 Au 40 B3g 66 B3u 65 B2u 62 B1g 68 Ag 38 Au 63 B1g
|
|
7.655 7.688 7.764 7.811 7.819 7.837 7.910 7.978
|
|
66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u
|
|
8.011 8.013 8.046 8.168 8.189 8.203 8.262 8.274
|
|
68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u
|
|
8.299 8.377 8.394 8.457 8.472 8.485 8.488 8.585
|
|
71 Ag 42 B3g 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au
|
|
8.595 8.675 8.727 8.735 8.803 8.836 8.844 8.953
|
|
67 B1g 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u
|
|
8.960 8.985 8.993 9.164 9.180 9.189 9.195 9.245
|
|
71 B2u 69 B1g 73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au
|
|
9.268 9.289 9.346 9.367 9.376 9.446 9.481 9.523
|
|
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
|
|
9.566 9.614 9.635 9.754 9.813 9.857 9.863 9.903
|
|
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
|
|
9.924 10.057 10.255 10.305 10.327 10.363 10.378 10.478
|
|
73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag
|
|
10.497 10.665 10.819 10.884 11.056 11.176 11.324 11.361
|
|
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
|
|
11.411 12.266 12.411 12.910 13.039 13.792 25.119 25.279
|
|
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
|
|
25.385 25.608
|
|
79 B1g 80 B3u
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.558102 0.511228
|
|
2 C -0.558102 0.511228
|
|
3 C -0.558102 0.511228
|
|
4 C -0.558102 0.511228
|
|
5 H 0.558102 -0.011228
|
|
6 H 0.558102 -0.011228
|
|
7 H 0.558102 -0.011228
|
|
8 H 0.558102 -0.011228
|
|
--------------------------------------------------------
|
|
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 -21.0338 XY 0.0000 YY -22.8608
|
|
XZ -0.0000 YZ -0.0000 ZZ -27.3894
|
|
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 -136.9261 XXXY 0.0000 XXYY -33.7027
|
|
XYYY 0.0000 YYYY -118.8734 XXXZ -0.0000
|
|
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
|
|
XXZZ -33.1084 XYZZ 0.0000 YYZZ -30.3466
|
|
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -35.5348
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunFeb2819:55:422021SunFeb2819:55:422021\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: 13993.35s(wall), 13988.00s(cpu)
|
|
Sun Feb 28 19:55:42 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|