474 lines
22 KiB
Plaintext
474 lines
22 KiB
Plaintext
|
|
||
|
|
Running Job 1 of 1 6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.inp
|
||
|
|
qchem 6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.inp_45696.0 /mnt/beegfs/tmpdir/qchem45696/ 0
|
||
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.inp_45696.0 /mnt/beegfs/tmpdir/qchem45696/
|
||
|
|
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 15:52:45 2021
|
||
|
|
|
||
|
|
Host:
|
||
|
|
0
|
||
|
|
|
||
|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem45696//
|
||
|
|
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 = 6-31+G*
|
||
|
|
SCF_CONVERGENCE = 9
|
||
|
|
THRESH = 12
|
||
|
|
PURECART = 1111
|
||
|
|
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
|
||
|
|
|
||
|
|
Q-Chem warning in module forms1/BasisType.C, line 1983:
|
||
|
|
|
||
|
|
You are not using the predefined 5D/6D in this basis set.
|
||
|
|
|
||
|
|
Requested basis set is 6-31+G(d)
|
||
|
|
There are 28 shells and 80 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 406 shell pairs
|
||
|
|
There are 3352 function pairs ( 3702 Cartesian)
|
||
|
|
Smallest overlap matrix eigenvalue = 2.41E-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: 0.5000 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 -155.6036446552 4.08e-02
|
||
|
|
2 -154.5084724652 2.67e-03
|
||
|
|
3 -154.5259476824 1.81e-03
|
||
|
|
4 -154.5374869417 2.71e-04
|
||
|
|
5 -154.5377904341 3.27e-05
|
||
|
|
6 -154.5377981866 1.24e-05
|
||
|
|
7 -154.5377997044 2.60e-06
|
||
|
|
8 -154.5377997721 4.06e-07
|
||
|
|
9 -154.5377997732 8.07e-08
|
||
|
|
10 -154.5377997733 1.42e-08
|
||
|
|
11 -154.5377997730 1.83e-09
|
||
|
|
12 -154.5377997730 2.07e-10 Convergence criterion met
|
||
|
|
---------------------------------------
|
||
|
|
SCF time: CPU 4.13s wall 4.00s
|
||
|
|
<S^2> = 2.007667510
|
||
|
|
SCF energy in the final basis set = -154.5377997730
|
||
|
|
Total energy in the final basis set = -154.5377997730
|
||
|
|
|
||
|
|
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 0.016712 0.001388
|
||
|
|
2 0 20 0.003607 0.000823
|
||
|
|
3 0 20 0.001092 0.000432
|
||
|
|
4 1 19 0.001004 0.000651
|
||
|
|
5 12 8 0.001982 0.001072
|
||
|
|
6 14 6 0.000427 0.000267
|
||
|
|
7 17 3 0.000083 0.000038
|
||
|
|
8 17 3 0.000019 0.000006
|
||
|
|
9 19 1 0.000008 0.000001
|
||
|
|
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) = -1.0209
|
||
|
|
Total energy for state 1: -154.57531619 au
|
||
|
|
<S**2> : 0.0276
|
||
|
|
S( 1) --> S( 2) amplitude = 0.1509 alpha
|
||
|
|
S( 2) --> S( 1) amplitude = 0.9742 alpha
|
||
|
|
|
||
|
|
Excited state 2: excitation energy (eV) = 0.5312
|
||
|
|
Total energy for state 2: -154.51828005 au
|
||
|
|
<S**2> : 2.0150
|
||
|
|
S( 1) --> S( 1) amplitude = 0.6757 alpha
|
||
|
|
S( 2) --> S( 2) amplitude = 0.7066 alpha
|
||
|
|
S( 2) --> V( 12) amplitude = -0.1753 alpha
|
||
|
|
|
||
|
|
Excited state 3: excitation energy (eV) = 1.7582
|
||
|
|
Total energy for state 3: -154.47318571 au
|
||
|
|
<S**2> : 0.0225
|
||
|
|
S( 1) --> S( 1) amplitude = 0.7229 alpha
|
||
|
|
S( 2) --> S( 2) amplitude = -0.6778 alpha
|
||
|
|
|
||
|
|
Excited state 4: excitation energy (eV) = 3.4074
|
||
|
|
Total energy for state 4: -154.41257973 au
|
||
|
|
<S**2> : 0.0401
|
||
|
|
S( 1) --> S( 2) amplitude = 0.9541 alpha
|
||
|
|
S( 1) --> V( 12) amplitude = -0.2103 alpha
|
||
|
|
S( 2) --> S( 1) amplitude = -0.1767 alpha
|
||
|
|
|
||
|
|
Excited state 5: excitation energy (eV) = 4.0476
|
||
|
|
Total energy for state 5: -154.38905180 au
|
||
|
|
<S**2> : 1.0101
|
||
|
|
S( 2) --> V( 1) amplitude = 0.9873 alpha
|
||
|
|
|
||
|
|
Excited state 6: excitation energy (eV) = 4.0724
|
||
|
|
Total energy for state 6: -154.38814110 au
|
||
|
|
<S**2> : 1.0107
|
||
|
|
D( 13) --> S( 1) amplitude = 0.1612
|
||
|
|
S( 2) --> V( 2) amplitude = 0.9479 alpha
|
||
|
|
S( 2) --> V( 8) amplitude = 0.1617 alpha
|
||
|
|
S( 2) --> V( 16) amplitude = 0.1820 alpha
|
||
|
|
|
||
|
|
Excited state 7: excitation energy (eV) = 4.2950
|
||
|
|
Total energy for state 7: -154.37996119 au
|
||
|
|
<S**2> : 1.0107
|
||
|
|
S( 2) --> V( 3) amplitude = 0.9881 alpha
|
||
|
|
|
||
|
|
Excited state 8: excitation energy (eV) = 4.4904
|
||
|
|
Total energy for state 8: -154.37278228 au
|
||
|
|
<S**2> : 1.0184
|
||
|
|
D( 13) --> S( 1) amplitude = 0.9677
|
||
|
|
S( 2) --> V( 2) amplitude = -0.1804 alpha
|
||
|
|
|
||
|
|
Excited state 9: excitation energy (eV) = 4.8561
|
||
|
|
Total energy for state 9: -154.35934214 au
|
||
|
|
<S**2> : 1.0089
|
||
|
|
D( 12) --> S( 1) amplitude = 0.5663
|
||
|
|
S( 2) --> V( 9) amplitude = 0.6830 alpha
|
||
|
|
S( 2) --> V( 18) amplitude = -0.4370 alpha
|
||
|
|
|
||
|
|
Excited state 10: excitation energy (eV) = 4.9731
|
||
|
|
Total energy for state 10: -154.35504278 au
|
||
|
|
<S**2> : 1.0112
|
||
|
|
S( 2) --> V( 4) amplitude = 0.9780 alpha
|
||
|
|
|
||
|
|
Excited state 11: excitation energy (eV) = 5.0255
|
||
|
|
Total energy for state 11: -154.35311527 au
|
||
|
|
<S**2> : 1.0076
|
||
|
|
S( 2) --> V( 5) amplitude = 0.9938 alpha
|
||
|
|
|
||
|
|
Excited state 12: excitation energy (eV) = 5.3039
|
||
|
|
Total energy for state 12: -154.34288432 au
|
||
|
|
<S**2> : 1.0096
|
||
|
|
S( 2) --> V( 6) amplitude = 0.2645 alpha
|
||
|
|
S( 2) --> V( 7) amplitude = 0.9535 alpha
|
||
|
|
|
||
|
|
Excited state 13: excitation energy (eV) = 5.5361
|
||
|
|
Total energy for state 13: -154.33435281 au
|
||
|
|
<S**2> : 1.0095
|
||
|
|
S( 2) --> V( 6) amplitude = 0.9616 alpha
|
||
|
|
S( 2) --> V( 7) amplitude = -0.2669 alpha
|
||
|
|
|
||
|
|
Excited state 14: excitation energy (eV) = 5.8145
|
||
|
|
Total energy for state 14: -154.32412057 au
|
||
|
|
<S**2> : 1.0110
|
||
|
|
S( 2) --> V( 2) amplitude = -0.2046 alpha
|
||
|
|
S( 2) --> V( 8) amplitude = 0.8946 alpha
|
||
|
|
S( 2) --> V( 16) amplitude = 0.3378 alpha
|
||
|
|
|
||
|
|
Excited state 15: excitation energy (eV) = 6.2087
|
||
|
|
Total energy for state 15: -154.30963384 au
|
||
|
|
<S**2> : 1.0277
|
||
|
|
D( 11) --> S( 1) amplitude = -0.9785
|
||
|
|
|
||
|
|
Excited state 16: excitation energy (eV) = 6.2716
|
||
|
|
Total energy for state 16: -154.30732128 au
|
||
|
|
<S**2> : 1.0031
|
||
|
|
S( 2) --> V( 10) amplitude = 0.9876 alpha
|
||
|
|
|
||
|
|
Excited state 17: excitation energy (eV) = 6.3246
|
||
|
|
Total energy for state 17: -154.30537622 au
|
||
|
|
<S**2> : 1.0153
|
||
|
|
D( 10) --> S( 1) amplitude = -0.3735
|
||
|
|
D( 13) --> S( 2) amplitude = 0.7135
|
||
|
|
D( 13) --> V( 12) amplitude = -0.1596
|
||
|
|
S( 1) --> V( 2) amplitude = 0.5296 alpha
|
||
|
|
|
||
|
|
Excited state 18: excitation energy (eV) = 6.3596
|
||
|
|
Total energy for state 18: -154.30408896 au
|
||
|
|
<S**2> : 1.0157
|
||
|
|
D( 10) --> S( 1) amplitude = 0.2529
|
||
|
|
D( 13) --> S( 2) amplitude = -0.4801
|
||
|
|
S( 1) --> V( 2) amplitude = 0.7664 alpha
|
||
|
|
S( 2) --> V( 11) amplitude = -0.2396 alpha
|
||
|
|
|
||
|
|
Excited state 19: excitation energy (eV) = 6.3846
|
||
|
|
Total energy for state 19: -154.30317156 au
|
||
|
|
<S**2> : 1.0135
|
||
|
|
S( 1) --> V( 1) amplitude = 0.9775 alpha
|
||
|
|
|
||
|
|
Excited state 20: excitation energy (eV) = 6.5405
|
||
|
|
Total energy for state 20: -154.29744042 au
|
||
|
|
<S**2> : 1.0052
|
||
|
|
S( 2) --> S( 2) amplitude = 0.2007 alpha
|
||
|
|
S( 2) --> V( 12) amplitude = 0.9727 alpha
|
||
|
|
|
||
|
|
---------------------------------------------------
|
||
|
|
SETman timing summary (seconds)
|
||
|
|
CPU time 4.58s
|
||
|
|
System time 0.00s
|
||
|
|
Wall time 10.09s
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.615 -10.615 -10.614 -10.614 -1.010 -0.797 -0.717 -0.607
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||
|
|
-0.604 -0.475 -0.465 -0.464 -0.388 -0.277 -0.190
|
||
|
|
3 Ag 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
0.043 0.043 0.048 0.067 0.074 0.085 0.098 0.114
|
||
|
|
4 B3u 5 Ag 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 7 Ag
|
||
|
|
0.118 0.120 0.127 0.135 0.181 0.187 0.198 0.201
|
||
|
|
2 B2g 5 B3u 2 B3g 5 B2u 2 Au 4 B1g 6 B3u 6 B2u
|
||
|
|
0.215 0.233 0.255 0.296 0.305 0.323 0.392 0.393
|
||
|
|
7 B3u 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g
|
||
|
|
0.643 0.651 0.740 0.742 0.751 0.759 0.775 0.815
|
||
|
|
9 Ag 8 B1g 9 B3u 3 B1u 3 B2g 10 Ag 3 B3g 3 Au
|
||
|
|
0.842 0.902 0.922 0.934 0.992 1.012 1.084 1.099
|
||
|
|
9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag
|
||
|
|
1.144 1.266 1.304 1.364 1.364 1.436 1.586 1.653
|
||
|
|
11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
|
||
|
|
1.708 1.717 1.830 1.993 2.116 2.116 2.176 2.354
|
||
|
|
13 Ag 12 B1g 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
|
||
|
|
2.405 2.491 2.541 2.591 2.669 2.758 2.849 3.062
|
||
|
|
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
|
||
|
|
3.154
|
||
|
|
15 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-10.607 -10.607 -10.606 -10.606 -0.979 -0.762 -0.687 -0.595
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.590 -0.467 -0.453 -0.379 -0.355
|
||
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||
|
|
-- Virtual --
|
||
|
|
-0.059 0.005 0.043 0.044 0.047 0.067 0.088 0.096
|
||
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
|
||
|
|
0.116 0.120 0.121 0.127 0.133 0.147 0.185 0.200
|
||
|
|
7 Ag 5 B3u 1 Au 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u
|
||
|
|
0.204 0.232 0.236 0.240 0.257 0.307 0.319 0.326
|
||
|
|
6 B2u 7 B3u 5 B1g 2 Au 8 Ag 6 B1g 7 B2u 8 B3u
|
||
|
|
0.398 0.400 0.646 0.675 0.746 0.761 0.779 0.790
|
||
|
|
8 B2u 7 B1g 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g
|
||
|
|
0.819 0.852 0.855 0.913 0.927 0.944 1.000 1.018
|
||
|
|
3 B3g 9 B2u 3 Au 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u
|
||
|
|
1.093 1.104 1.156 1.276 1.310 1.372 1.404 1.483
|
||
|
|
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
|
||
|
|
1.630 1.693 1.717 1.732 1.844 2.024 2.133 2.153
|
||
|
|
4 B2g 4 B3g 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g
|
||
|
|
2.208 2.392 2.442 2.507 2.577 2.597 2.688 2.790
|
||
|
|
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
|
||
|
|
2.865 3.068 3.161
|
||
|
|
15 B2u 14 B1g 15 B1g
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C -0.211405 0.532314
|
||
|
|
2 C -0.211405 0.532314
|
||
|
|
3 C -0.211405 0.532314
|
||
|
|
4 C -0.211405 0.532314
|
||
|
|
5 H 0.211405 -0.032314
|
||
|
|
6 H 0.211405 -0.032314
|
||
|
|
7 H 0.211405 -0.032314
|
||
|
|
8 H 0.211405 -0.032314
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -20.8037 XY -0.0000 YY -22.7256
|
||
|
|
XZ -0.0000 YZ 0.0000 ZZ -27.7657
|
||
|
|
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 -135.3127 XXXY -0.0000 XXYY -33.4783
|
||
|
|
XYYY -0.0000 YYYY -118.3469 XXXZ -0.0000
|
||
|
|
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
|
||
|
|
XXZZ -33.5398 XYZZ 0.0000 YYZZ -31.1759
|
||
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.1959
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonJan2515:53:002021MonJan2515:53:002021\0\\#,ProcedureUnspecified,6-31+G*,\\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: 15.22s(wall), 8.82s(cpu)
|
||
|
|
Mon Jan 25 15:53:00 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|